Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11664. 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 09-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\fcl14\Desktop\upload\Jmol\ex1_TS.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 -0.39824 1.40153 0.50211 H -0.32463 2.47144 0.36695 H -0.14895 1.07422 1.50555 C -1.29539 0.65485 -0.28645 H -1.92696 1.17571 -1.0053 C -1.25389 -0.72613 -0.28445 C -0.3108 -1.415 0.50474 H -0.17952 -2.48059 0.3762 H -0.08511 -1.07097 1.50869 H -1.85325 -1.28651 -1.00094 C 1.46187 -0.66872 -0.24804 H 2.06533 -1.18532 0.48779 H 1.36894 -1.19741 -1.1892 C 1.42697 0.7434 -0.24748 H 1.30555 1.26973 -1.18608 H 1.99544 1.29009 0.49376 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398238 1.401526 0.502110 2 1 0 -0.324626 2.471435 0.366951 3 1 0 -0.148948 1.074215 1.505546 4 6 0 -1.295386 0.654851 -0.286447 5 1 0 -1.926959 1.175714 -1.005303 6 6 0 -1.253890 -0.726126 -0.284451 7 6 0 -0.310796 -1.415001 0.504742 8 1 0 -0.179521 -2.480586 0.376197 9 1 0 -0.085114 -1.070971 1.508685 10 1 0 -1.853248 -1.286506 -1.000940 11 6 0 1.461868 -0.668719 -0.248044 12 1 0 2.065325 -1.185320 0.487786 13 1 0 1.368941 -1.197407 -1.189199 14 6 0 1.426969 0.743404 -0.247477 15 1 0 1.305554 1.269730 -1.186076 16 1 0 1.995437 1.290088 0.493755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080922 0.000000 3 H 1.084510 1.810935 0.000000 4 C 1.408624 2.160852 2.168277 0.000000 5 H 2.158767 2.475772 3.078309 1.089466 0.000000 6 C 2.424401 3.392971 2.768793 1.381602 2.142346 7 C 2.817885 3.888902 2.687750 2.424806 3.406468 8 H 3.890307 4.954155 3.730010 3.393408 4.281426 9 H 2.687840 3.729553 2.146138 2.768703 3.841890 10 H 3.406131 4.281347 3.841889 2.142563 2.463327 11 C 2.882471 3.664744 2.950869 3.058719 3.931860 12 H 3.572271 4.370163 3.323302 3.908970 4.872589 13 H 3.569020 4.330147 3.837435 3.368154 4.065523 14 C 2.079997 2.536079 2.380345 2.724074 3.465548 15 H 2.402134 2.552151 3.065719 2.819982 3.238929 16 H 2.396282 2.606598 2.380905 3.441185 4.200648 6 7 8 9 10 6 C 0.000000 7 C 1.409539 0.000000 8 H 2.160753 1.081309 0.000000 9 H 2.168016 1.084984 1.810651 0.000000 10 H 1.089317 2.159340 2.474610 3.077494 0.000000 11 C 2.716609 2.065420 2.523231 2.375091 3.455215 12 H 3.438662 2.387256 2.594128 2.383212 4.193061 13 H 2.814235 2.395475 2.548479 3.067383 3.228913 14 C 3.057432 2.871302 3.655666 2.943205 3.930403 15 H 3.368549 3.560791 4.325623 3.830741 4.067757 16 H 3.902416 3.554763 4.354566 3.306565 4.866757 11 12 13 14 15 11 C 0.000000 12 H 1.082812 0.000000 13 H 1.083476 1.815868 0.000000 14 C 1.412554 2.160575 2.157998 0.000000 15 H 2.159149 3.066975 2.467953 1.082926 0.000000 16 H 2.161455 2.476402 3.067974 1.082333 1.816091 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398240 -1.401525 0.502110 2 1 0 0.324630 -2.471434 0.366951 3 1 0 0.148950 -1.074215 1.505546 4 6 0 1.295387 -0.654849 -0.286447 5 1 0 1.926961 -1.175711 -1.005303 6 6 0 1.253889 0.726128 -0.284451 7 6 0 0.310794 1.415002 0.504742 8 1 0 0.179517 2.480586 0.376197 9 1 0 0.085112 1.070971 1.508685 10 1 0 1.853246 1.286509 -1.000940 11 6 0 -1.461869 0.668717 -0.248044 12 1 0 -2.065327 1.185317 0.487786 13 1 0 -1.368943 1.197405 -1.189199 14 6 0 -1.426968 -0.743406 -0.247477 15 1 0 -1.305552 -1.269732 -1.186076 16 1 0 -1.995435 -1.290091 0.493755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4082104 3.8548754 2.4486320 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.752564805623 -2.648499110205 0.948850388583 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 0.613461283106 -4.670334313552 0.693436894189 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 0.281474060925 -2.029971658364 2.845069620461 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 2.447926734318 -1.237485336384 -0.541306381587 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 3.641428196550 -2.221771989651 -1.899747350568 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.369506789608 1.372182873167 -0.537534488225 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 C7 Shell 7 SP 6 bf 16 - 19 0.587315482013 2.673965320679 0.953824147765 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 20 - 20 0.339238698456 4.687628774193 0.710909302013 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 0.160839272765 2.023842206888 2.851001470793 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 3.502127695138 2.431149282741 -1.891502475451 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 -2.762531912741 1.263691756285 -0.468735228905 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 -3.902901823080 2.239924475546 0.921781951456 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -2.586926813623 2.262767546381 -2.247260427501 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -2.696578404068 -1.404833881884 -0.467663754188 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.467135831030 -2.399445538330 -2.241358812788 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 -3.770825707725 -2.437918515797 0.933061726743 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 143.7569449327 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) = 0.110561411975 A.U. after 16 cycles NFock= 15 Conv=0.17D-08 -V/T= 1.0053 ********************************************************************** 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 -- -1.05055 -0.94842 -0.91752 -0.80710 -0.75065 Alpha occ. eigenvalues -- -0.65439 -0.61605 -0.58583 -0.52491 -0.50893 Alpha occ. eigenvalues -- -0.49744 -0.46715 -0.46058 -0.43916 -0.43005 Alpha occ. eigenvalues -- -0.32720 -0.32419 Alpha virt. eigenvalues -- 0.02121 0.02897 0.10000 0.18881 0.18976 Alpha virt. eigenvalues -- 0.20174 0.21064 0.21618 0.21682 0.22745 Alpha virt. eigenvalues -- 0.23067 0.23428 0.23973 0.24064 0.24274 Alpha virt. eigenvalues -- 0.24315 0.24914 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05055 -0.94842 -0.91752 -0.80710 -0.75065 1 1 C 1S 0.34274 -0.07116 -0.47061 0.38117 0.04659 2 1PX 0.04313 -0.11823 -0.05337 -0.04144 0.16439 3 1PY 0.09787 -0.03893 0.01581 -0.08518 0.02376 4 1PZ -0.05499 0.02972 0.04906 0.11487 -0.04014 5 2 H 1S 0.12038 -0.01049 -0.23190 0.22033 -0.00117 6 3 H 1S 0.15634 -0.00595 -0.18116 0.23852 -0.02047 7 4 C 1S 0.43476 -0.30478 -0.27403 -0.25606 0.18250 8 1PX -0.08618 -0.02013 0.07338 -0.14665 0.01869 9 1PY 0.07910 -0.07710 0.20688 -0.21109 -0.12386 10 1PZ 0.05438 -0.00601 -0.06005 0.17078 0.00751 11 5 H 1S 0.14419 -0.12545 -0.13409 -0.16986 0.12200 12 6 C 1S 0.43538 -0.29723 0.28005 -0.25804 -0.18095 13 1PX -0.08184 -0.02739 -0.08483 -0.15885 -0.00949 14 1PY -0.08379 0.08124 0.20033 0.19996 -0.12570 15 1PZ 0.05421 -0.00410 0.06027 0.17096 -0.01065 16 7 C 1S 0.34508 -0.05690 0.47159 0.37939 -0.04970 17 1PX 0.04850 -0.12046 0.05553 -0.04695 -0.16680 18 1PY -0.09478 0.03180 0.01927 0.08236 0.01462 19 1PZ -0.05535 0.02773 -0.04922 0.11580 0.03722 20 8 H 1S 0.12152 -0.00381 0.23219 0.21962 0.00005 21 9 H 1S 0.15726 -0.00069 0.18079 0.23801 0.01676 22 10 H 1S 0.14447 -0.12189 0.13687 -0.17091 -0.12005 23 11 C 1S 0.26739 0.50843 0.12039 -0.13090 0.41403 24 1PX 0.04634 -0.04726 0.03413 0.06568 -0.05639 25 1PY -0.05634 -0.13633 0.09167 0.08567 0.26814 26 1PZ 0.01104 -0.00780 0.01224 0.06208 -0.00944 27 12 H 1S 0.10830 0.21848 0.07765 -0.02928 0.28863 28 13 H 1S 0.11497 0.20512 0.08038 -0.06374 0.27262 29 14 C 1S 0.26575 0.50477 -0.13615 -0.13490 -0.41400 30 1PX 0.04285 -0.05446 -0.03584 0.06959 0.04109 31 1PY 0.05962 0.13616 0.08486 -0.07951 0.27134 32 1PZ 0.01075 -0.00810 -0.01124 0.06141 0.00807 33 15 H 1S 0.11413 0.20275 -0.08707 -0.06571 -0.27286 34 16 H 1S 0.10760 0.21594 -0.08451 -0.03161 -0.28895 6 7 8 9 10 O O O O O Eigenvalues -- -0.65439 -0.61605 -0.58583 -0.52491 -0.50893 1 1 C 1S 0.23546 0.05489 -0.00885 -0.00377 0.02050 2 1PX -0.14038 0.01683 -0.07501 -0.21414 -0.00678 3 1PY -0.12488 -0.34109 -0.08840 -0.06165 -0.03970 4 1PZ 0.25047 -0.14983 0.17202 0.33353 0.12316 5 2 H 1S 0.18169 0.26132 0.04463 0.02866 0.02194 6 3 H 1S 0.24348 -0.13881 0.11263 0.24676 0.09212 7 4 C 1S -0.28724 0.00672 0.01958 -0.02392 -0.02538 8 1PX -0.07929 0.16096 0.20876 0.20836 0.13936 9 1PY 0.17634 -0.28612 0.04869 0.28923 -0.09058 10 1PZ 0.11104 -0.23883 -0.10864 -0.13004 -0.08180 11 5 H 1S -0.26663 0.25728 0.12391 0.03775 0.11907 12 6 C 1S 0.28743 0.00531 0.02170 -0.02524 -0.02156 13 1PX 0.06844 0.14333 0.21281 0.22514 0.12731 14 1PY 0.18234 0.29517 -0.03437 -0.27642 0.09896 15 1PZ -0.11185 -0.23704 -0.10997 -0.13026 -0.07197 16 7 C 1S -0.23499 0.05615 -0.01089 -0.00350 0.02318 17 1PX 0.14656 -0.00311 -0.08001 -0.21741 -0.00365 18 1PY -0.11380 0.34308 0.08280 0.05030 0.01166 19 1PZ -0.25261 -0.14694 0.17137 0.33244 0.13330 20 8 H 1S -0.18013 0.26254 0.04355 0.03062 0.00230 21 9 H 1S -0.24455 -0.13753 0.11114 0.24548 0.10485 22 10 H 1S 0.26771 0.25584 0.12650 0.03632 0.11391 23 11 C 1S 0.13657 0.00437 -0.00175 -0.01643 0.03473 24 1PX -0.04160 -0.01696 -0.20904 0.08284 0.15269 25 1PY 0.08248 0.10458 0.03379 0.16134 -0.55846 26 1PZ -0.05602 -0.12432 0.42629 -0.23107 -0.00763 27 12 H 1S 0.07440 -0.01176 0.28473 -0.08693 -0.24418 28 13 H 1S 0.12177 0.11193 -0.24664 0.19191 -0.16980 29 14 C 1S -0.13622 0.00708 -0.00247 -0.01657 0.03335 30 1PX 0.03740 -0.01224 -0.20556 0.09166 0.12403 31 1PY 0.08525 -0.10686 -0.04320 -0.15715 0.56563 32 1PZ 0.05072 -0.12480 0.42690 -0.23313 -0.01206 33 15 H 1S -0.11895 0.11401 -0.24716 0.19331 -0.16837 34 16 H 1S -0.07646 -0.01050 0.28419 -0.08848 -0.24650 11 12 13 14 15 O O O O O Eigenvalues -- -0.49744 -0.46715 -0.46058 -0.43916 -0.43005 1 1 C 1S 0.04612 -0.01284 0.06307 -0.00055 -0.02349 2 1PX 0.07409 0.31369 0.09614 0.13611 -0.10198 3 1PY 0.48130 0.10842 0.04969 -0.32239 0.02567 4 1PZ 0.16877 0.19178 -0.27877 -0.01044 0.26391 5 2 H 1S -0.35365 -0.12812 0.02062 0.25471 -0.05561 6 3 H 1S 0.21616 0.10059 -0.16953 -0.13535 0.19230 7 4 C 1S 0.07115 0.01625 -0.05067 0.04327 0.01756 8 1PX -0.11081 0.23995 -0.26670 0.07433 0.17926 9 1PY -0.01412 -0.25308 0.02862 0.33056 0.00603 10 1PZ 0.17050 0.26338 0.19628 0.23857 -0.14891 11 5 H 1S -0.08773 0.07974 -0.26911 -0.20197 0.18202 12 6 C 1S -0.07229 0.02090 0.05052 0.04238 -0.01756 13 1PX 0.12184 0.23816 0.25034 0.08815 -0.18195 14 1PY 0.00407 0.26883 0.02269 -0.32654 -0.00076 15 1PZ -0.16987 0.25572 -0.20818 0.24474 0.14641 16 7 C 1S -0.04516 -0.01683 -0.06213 0.00016 0.02376 17 1PX -0.09653 0.31742 -0.11740 0.12464 0.09984 18 1PY 0.47636 -0.09331 0.05389 0.33155 0.02874 19 1PZ -0.15797 0.21282 0.26531 -0.01414 -0.26515 20 8 H 1S 0.35199 -0.13303 -0.00806 0.25693 0.05273 21 9 H 1S -0.21002 0.11525 0.15991 -0.13952 -0.19217 22 10 H 1S 0.09536 0.09424 0.25963 -0.20917 -0.17987 23 11 C 1S -0.02612 -0.00084 -0.00093 -0.00105 -0.00213 24 1PX 0.01268 -0.28604 -0.13483 -0.20560 -0.14004 25 1PY -0.01989 0.02265 -0.00589 -0.16064 -0.00451 26 1PZ -0.06208 -0.16712 0.29374 -0.07546 0.36153 27 12 H 1S -0.05662 0.03837 0.22336 -0.01625 0.26321 28 13 H 1S 0.02801 0.08779 -0.21528 -0.02957 -0.26978 29 14 C 1S 0.02833 -0.00121 0.00090 0.00004 0.00211 30 1PX -0.00786 -0.27194 0.14699 -0.21209 0.14015 31 1PY 0.01148 -0.03665 0.00608 0.14994 0.00251 32 1PZ 0.05975 -0.18416 -0.28555 -0.07232 -0.35960 33 15 H 1S -0.03682 0.09969 0.20939 -0.03172 0.26805 34 16 H 1S 0.04336 0.02104 -0.22618 -0.01598 -0.26284 16 17 18 19 20 O O V V V Eigenvalues -- -0.32720 -0.32419 0.02121 0.02897 0.10000 1 1 C 1S 0.07128 -0.00756 -0.10422 0.01672 0.06239 2 1PX -0.44079 -0.18934 0.48895 0.01901 -0.35073 3 1PY 0.15628 0.04070 -0.15002 0.01051 0.09988 4 1PZ -0.19555 -0.15633 0.25820 0.01114 -0.16221 5 2 H 1S -0.04934 -0.01206 0.00552 -0.00025 0.02346 6 3 H 1S 0.03093 -0.10015 -0.00021 0.07986 -0.02443 7 4 C 1S 0.00199 0.00498 0.00001 -0.01369 0.04924 8 1PX -0.24975 0.30308 -0.12730 -0.38154 0.28284 9 1PY 0.03020 -0.00758 0.03467 0.00615 0.00621 10 1PZ -0.32537 0.24871 -0.13147 -0.35785 0.30578 11 5 H 1S 0.06160 0.02281 -0.04275 0.00929 0.00542 12 6 C 1S -0.00515 0.00294 -0.00202 0.01374 -0.04984 13 1PX 0.00522 0.39062 -0.19818 0.34585 -0.28292 14 1PY 0.02076 0.04770 -0.04706 0.01875 -0.01064 15 1PZ 0.09953 0.39650 -0.20010 0.32293 -0.30828 16 7 C 1S -0.05260 -0.05079 -0.09948 -0.03940 -0.06560 17 1PX 0.45008 0.11522 0.46647 0.08419 0.35318 18 1PY 0.17143 0.06903 0.16830 0.04733 0.12173 19 1PZ 0.24902 -0.00384 0.25237 0.04545 0.16660 20 8 H 1S 0.04641 0.01927 0.00622 0.00027 -0.02338 21 9 H 1S 0.03876 -0.09826 0.01682 -0.07863 0.02437 22 10 H 1S -0.06143 -0.01914 -0.03948 -0.01828 -0.00649 23 11 C 1S -0.02208 0.07681 0.05723 0.09459 0.07508 24 1PX -0.40748 0.30462 0.23078 0.46061 0.35030 25 1PY -0.04027 0.11383 0.05883 0.10382 0.08441 26 1PZ -0.17727 0.11399 0.09866 0.18902 0.14885 27 12 H 1S 0.06644 0.02294 0.05678 -0.03868 -0.00263 28 13 H 1S 0.07488 0.04031 0.05069 -0.02502 -0.00578 29 14 C 1S -0.02943 0.07290 0.07582 -0.07824 -0.07201 30 1PX 0.13476 0.50045 0.33602 -0.40558 -0.34810 31 1PY 0.04528 -0.08876 -0.06296 0.06726 0.06449 32 1PZ 0.07151 0.19821 0.13875 -0.16255 -0.14471 33 15 H 1S -0.08415 -0.01296 0.04383 0.03538 0.00727 34 16 H 1S -0.06482 -0.02260 0.04586 0.04849 0.00345 21 22 23 24 25 V V V V V Eigenvalues -- 0.18881 0.18976 0.20174 0.21064 0.21618 1 1 C 1S 0.17875 0.10521 -0.02765 -0.01322 -0.22043 2 1PX 0.21099 0.19866 -0.01577 -0.00762 -0.19302 3 1PY 0.13031 0.27349 -0.02543 -0.02982 0.00217 4 1PZ 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-0.02254 0.01205 24 1PX -0.01668 -0.00621 -0.08166 0.17812 -0.02162 25 1PY -0.00752 0.07656 0.62312 -0.01657 -0.01565 26 1PZ -0.00467 -0.00082 -0.03296 -0.40375 -0.00908 27 12 H 1S 0.00210 -0.02010 -0.10604 0.41292 -0.00091 28 13 H 1S -0.00396 -0.01087 -0.11724 -0.36890 -0.00984 29 14 C 1S -0.00389 0.03351 0.26771 -0.02345 -0.01190 30 1PX -0.01620 -0.00137 0.05035 0.17225 0.02099 31 1PY -0.00810 0.07632 0.62508 0.02176 -0.01426 32 1PZ -0.00409 0.00053 0.02960 -0.40014 0.01408 33 15 H 1S -0.00535 0.01011 0.11316 -0.36581 0.01435 34 16 H 1S -0.00217 0.01860 0.10591 0.40804 -0.00377 26 27 28 29 30 V V V V V Eigenvalues -- 0.21682 0.22745 0.23067 0.23428 0.23973 1 1 C 1S 0.10945 0.16440 0.38420 0.00718 0.07425 2 1PX 0.07578 -0.02062 -0.03227 -0.01616 0.11456 3 1PY 0.37328 0.07737 -0.15110 0.01570 -0.14016 4 1PZ 0.14821 0.17707 0.16389 0.00318 -0.22549 5 2 H 1S 0.30286 -0.02400 -0.37267 -0.00692 -0.19567 6 3 H 1S -0.31496 -0.31776 -0.33026 -0.02666 0.17729 7 4 C 1S -0.22102 -0.32475 -0.00704 -0.08915 -0.28984 8 1PX 0.00207 -0.15675 0.03883 -0.04720 -0.08559 9 1PY 0.15954 -0.07148 0.02620 -0.00889 0.22048 10 1PZ -0.01102 0.15171 -0.06003 0.06963 0.12512 11 5 H 1S 0.23080 0.38746 -0.03117 0.12241 0.39051 12 6 C 1S -0.24782 0.32048 0.00467 0.08776 -0.27480 13 1PX 0.02757 0.15877 0.04399 0.04653 -0.08424 14 1PY -0.14696 -0.06435 -0.03066 -0.00680 -0.25495 15 1PZ -0.02173 -0.14858 -0.06439 -0.06863 0.13839 16 7 C 1S 0.12334 -0.17161 0.38478 -0.01127 0.08818 17 1PX 0.10913 0.01768 -0.03933 0.01735 0.09944 18 1PY -0.36938 0.07649 0.15524 0.01546 0.18031 19 1PZ 0.12799 -0.18327 0.16302 -0.00522 -0.22266 20 8 H 1S 0.29011 0.03060 -0.37829 0.01083 -0.23182 21 9 H 1S -0.30500 0.32643 -0.32618 0.03073 0.17329 22 10 H 1S 0.23139 -0.38064 -0.04069 -0.11999 0.40702 23 11 C 1S 0.00407 -0.09401 0.11490 0.43189 -0.04604 24 1PX -0.00303 0.05581 -0.03762 -0.16780 0.00822 25 1PY 0.01000 -0.00882 0.07379 0.04415 -0.03649 26 1PZ -0.03715 -0.01649 -0.02679 0.04830 0.01297 27 12 H 1S 0.02652 0.10212 -0.09526 -0.42722 0.04137 28 13 H 1S -0.04062 0.05051 -0.11864 -0.27108 0.05148 29 14 C 1S 0.00573 0.09198 0.11420 -0.42669 -0.05068 30 1PX -0.00137 -0.05443 -0.03228 0.16288 0.00398 31 1PY -0.00751 -0.01036 -0.07878 0.04905 0.03370 32 1PZ -0.03546 0.01860 -0.02661 -0.05195 0.02079 33 15 H 1S -0.03935 -0.04735 -0.12009 0.26404 0.05948 34 16 H 1S 0.02589 -0.10130 -0.09523 0.42359 0.03693 31 32 33 34 V V V V Eigenvalues -- 0.24064 0.24274 0.24315 0.24914 1 1 C 1S -0.15349 -0.03157 0.11509 -0.31629 2 1PX 0.03320 0.00512 -0.05281 0.01863 3 1PY 0.36703 0.08762 -0.01061 -0.05195 4 1PZ 0.03143 0.02368 0.06368 -0.18947 5 2 H 1S 0.40805 0.09886 -0.08539 0.13050 6 3 H 1S -0.01212 -0.01938 -0.13594 0.38785 7 4 C 1S -0.16703 -0.04495 0.02738 -0.09514 8 1PX 0.10770 0.02130 0.03611 -0.19688 9 1PY -0.31593 -0.08250 -0.01610 0.02715 10 1PZ -0.11696 -0.02339 -0.02531 0.24801 11 5 H 1S -0.13363 -0.02456 -0.05531 0.28801 12 6 C 1S 0.19154 0.04786 0.02675 0.09501 13 1PX -0.08181 -0.01262 0.04164 0.19379 14 1PY -0.30050 -0.08102 0.02624 0.03957 15 1PZ 0.10405 0.02000 -0.03318 -0.24648 16 7 C 1S 0.14130 0.03983 0.11766 0.31067 17 1PX -0.06187 -0.01438 -0.05215 -0.01308 18 1PY 0.34410 0.08502 -0.00060 -0.05284 19 1PZ -0.00959 -0.01745 0.06769 0.18624 20 8 H 1S -0.38002 -0.10237 -0.07915 -0.12755 21 9 H 1S -0.00231 0.00733 -0.14253 -0.38094 22 10 H 1S 0.09860 0.01809 -0.06544 -0.28685 23 11 C 1S 0.04775 -0.11584 -0.34793 -0.04623 24 1PX 0.03306 -0.14767 0.08443 -0.00954 25 1PY -0.02766 -0.02844 -0.25629 -0.01468 26 1PZ -0.10974 0.43921 0.03477 -0.01486 27 12 H 1S 0.06209 -0.23923 0.33559 0.04839 28 13 H 1S -0.10372 0.43655 0.34655 0.03385 29 14 C 1S -0.04455 0.08350 -0.36214 0.05145 30 1PX -0.03200 0.15593 0.05901 0.00935 31 1PY -0.03134 0.00229 0.26546 -0.01811 32 1PZ 0.10943 -0.43858 0.07226 0.01409 33 15 H 1S 0.10074 -0.40691 0.38913 -0.03922 34 16 H 1S -0.06552 0.27312 0.31975 -0.05348 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12479 2 1PX -0.02569 0.98230 3 1PY -0.03213 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0.03241 11 12 13 14 15 11 5 H 1S 0.86240 12 6 C 1S -0.01886 1.10044 13 1PX -0.00653 0.04991 1.01020 14 1PY 0.01826 0.03474 0.03040 0.99887 15 1PZ -0.00931 -0.03177 -0.00317 -0.02139 1.04982 16 7 C 1S 0.04154 0.28383 -0.36831 0.22142 0.24032 17 1PX 0.06514 0.33987 0.04286 0.30696 0.55911 18 1PY -0.02724 -0.24125 0.33001 -0.05885 -0.12297 19 1PZ -0.02302 -0.26328 0.44759 -0.17224 0.02334 20 8 H 1S -0.01269 -0.01344 0.01468 -0.00345 -0.00431 21 9 H 1S 0.00682 0.00087 0.03209 -0.00488 0.00524 22 10 H 1S -0.01646 0.56741 0.43668 0.41081 -0.53233 23 11 C 1S 0.00416 -0.00213 0.01546 0.00446 0.01701 24 1PX 0.00477 -0.00379 -0.00615 -0.00088 -0.02271 25 1PY 0.00084 -0.00115 0.01976 0.00649 0.01562 26 1PZ 0.00235 0.00452 0.00381 0.00731 0.00052 27 12 H 1S 0.00354 0.00966 0.02391 0.01000 0.03365 28 13 H 1S 0.00366 -0.00015 0.02443 0.00432 0.01968 29 14 C 1S 0.00848 -0.00781 0.04869 0.00882 0.04011 30 1PX 0.03631 -0.01542 0.21228 0.03357 0.18790 31 1PY -0.00409 -0.00006 -0.03055 -0.00792 -0.02920 32 1PZ 0.01330 -0.00635 0.08333 0.01505 0.07222 33 15 H 1S 0.00559 0.00169 -0.00437 0.00034 -0.00339 34 16 H 1S -0.00061 0.00241 -0.01286 -0.00291 -0.01223 16 17 18 19 20 16 7 C 1S 1.12452 17 1PX -0.02726 0.98069 18 1PY 0.03042 -0.00327 1.08193 19 1PZ 0.03444 -0.01677 -0.04926 1.07455 20 8 H 1S 0.55246 -0.08660 0.80461 -0.12028 0.86823 21 9 H 1S 0.55021 -0.17330 -0.28456 0.74052 -0.00544 22 10 H 1S -0.01415 -0.01262 0.00885 0.02130 -0.01885 23 11 C 1S 0.03474 -0.15996 -0.07499 -0.08833 -0.00634 24 1PX 0.18414 -0.51165 -0.21730 -0.27247 -0.00933 25 1PY 0.04083 -0.13926 -0.03940 -0.07418 0.00071 26 1PZ 0.07140 -0.22471 -0.08815 -0.10832 -0.00314 27 12 H 1S -0.00174 -0.01471 0.00096 -0.00572 0.00606 28 13 H 1S 0.00432 -0.00572 -0.00136 -0.00519 0.00482 29 14 C 1S -0.00396 -0.00849 0.00416 -0.01163 0.01052 30 1PX -0.02551 0.00233 0.00267 -0.01713 -0.00483 31 1PY -0.00156 0.02739 0.01424 0.01588 0.01618 32 1PZ -0.01102 0.00089 0.00092 -0.00850 -0.00166 33 15 H 1S 0.01261 -0.04099 -0.01837 -0.02072 -0.00303 34 16 H 1S 0.01258 -0.04109 -0.01901 -0.02290 -0.00266 21 22 23 24 25 21 9 H 1S 0.85437 22 10 H 1S 0.06945 0.86226 23 11 C 1S 0.00411 0.00860 1.12054 24 1PX 0.01296 0.03559 -0.01595 1.01961 25 1PY -0.00135 0.00593 0.05279 -0.01580 1.01509 26 1PZ 0.00590 0.01332 -0.00703 -0.03964 -0.01113 27 12 H 1S 0.00190 -0.00061 0.55254 -0.44633 0.37005 28 13 H 1S 0.00663 0.00567 0.55174 0.08657 0.38002 29 14 C 1S -0.01076 0.00412 0.29185 0.08511 -0.48369 30 1PX -0.04947 0.00503 0.06250 0.50624 0.07440 31 1PY 0.00686 -0.00057 0.48673 -0.01502 -0.66431 32 1PZ -0.01763 0.00235 0.03020 0.16418 0.02164 33 15 H 1S 0.00245 0.00366 -0.00917 -0.01819 0.01138 34 16 H 1S 0.00578 0.00336 -0.01174 -0.02050 0.01377 26 27 28 29 30 26 1PZ 1.11386 27 12 H 1S 0.57291 0.86527 28 13 H 1S -0.71687 -0.00915 0.85944 29 14 C 1S 0.03026 -0.01171 -0.00898 1.12107 30 1PX 0.16600 -0.02093 -0.01792 -0.01328 1.01811 31 1PY -0.01226 -0.01444 -0.01196 -0.05360 0.01569 32 1PZ 0.16191 -0.01869 0.00132 -0.00694 -0.03975 33 15 H 1S 0.00146 0.06933 -0.02625 0.55255 0.10683 34 16 H 1S -0.01850 -0.02577 0.06956 0.55316 -0.42165 31 32 33 34 31 1PY 1.01672 32 1PZ 0.00904 1.11399 33 15 H 1S -0.37720 -0.71502 0.85935 34 16 H 1S -0.39215 0.57659 -0.00932 0.86537 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12479 2 1PX 0.00000 0.98230 3 1PY 0.00000 0.00000 1.08168 4 1PZ 0.00000 0.00000 0.00000 1.07543 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86796 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 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 0.85417 7 4 C 1S 0.00000 1.10025 8 1PX 0.00000 0.00000 1.01312 9 1PY 0.00000 0.00000 0.00000 0.99486 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.04875 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 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 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 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0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12452 17 1PX 0.00000 0.98069 18 1PY 0.00000 0.00000 1.08193 19 1PZ 0.00000 0.00000 0.00000 1.07455 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86823 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85437 22 10 H 1S 0.00000 0.86226 23 11 C 1S 0.00000 0.00000 1.12054 24 1PX 0.00000 0.00000 0.00000 1.01961 25 1PY 0.00000 0.00000 0.00000 0.00000 1.01509 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11386 27 12 H 1S 0.00000 0.86527 28 13 H 1S 0.00000 0.00000 0.85944 29 14 C 1S 0.00000 0.00000 0.00000 1.12107 30 1PX 0.00000 0.00000 0.00000 0.00000 1.01811 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 1.01672 32 1PZ 0.00000 1.11399 33 15 H 1S 0.00000 0.00000 0.85935 34 16 H 1S 0.00000 0.00000 0.00000 0.86537 Gross orbital populations: 1 1 1 C 1S 1.12479 2 1PX 0.98230 3 1PY 1.08168 4 1PZ 1.07543 5 2 H 1S 0.86796 6 3 H 1S 0.85417 7 4 C 1S 1.10025 8 1PX 1.01312 9 1PY 0.99486 10 1PZ 1.04875 11 5 H 1S 0.86240 12 6 C 1S 1.10044 13 1PX 1.01020 14 1PY 0.99887 15 1PZ 1.04982 16 7 C 1S 1.12452 17 1PX 0.98069 18 1PY 1.08193 19 1PZ 1.07455 20 8 H 1S 0.86823 21 9 H 1S 0.85437 22 10 H 1S 0.86226 23 11 C 1S 1.12054 24 1PX 1.01961 25 1PY 1.01509 26 1PZ 1.11386 27 12 H 1S 0.86527 28 13 H 1S 0.85944 29 14 C 1S 1.12107 30 1PX 1.01811 31 1PY 1.01672 32 1PZ 1.11399 33 15 H 1S 0.85935 34 16 H 1S 0.86537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.264197 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867958 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.854168 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156993 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862397 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159333 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.261688 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.868234 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854367 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862260 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.269094 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865265 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 C 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 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859436 0.000000 0.000000 0.000000 14 C 0.000000 4.269895 0.000000 0.000000 15 H 0.000000 0.000000 0.859352 0.000000 16 H 0.000000 0.000000 0.000000 0.865366 Mulliken charges: 1 1 C -0.264197 2 H 0.132042 3 H 0.145832 4 C -0.156993 5 H 0.137603 6 C -0.159333 7 C -0.261688 8 H 0.131766 9 H 0.145633 10 H 0.137740 11 C -0.269094 12 H 0.134735 13 H 0.140564 14 C -0.269895 15 H 0.140648 16 H 0.134634 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013678 4 C -0.019390 6 C -0.021592 7 C 0.015712 11 C 0.006205 14 C 0.005387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6177 Y= -0.0087 Z= 0.1237 Tot= 0.6300 N-N= 1.437569449327D+02 E-N=-2.456702211883D+02 KE=-2.100235072399D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.050552 -1.069339 2 O -0.948416 -0.968841 3 O -0.917519 -0.936641 4 O -0.807096 -0.819922 5 O -0.750648 -0.776907 6 O -0.654395 -0.679654 7 O -0.616051 -0.611086 8 O -0.585826 -0.585445 9 O -0.524910 -0.498427 10 O -0.508932 -0.488221 11 O -0.497439 -0.507201 12 O -0.467148 -0.457965 13 O -0.460580 -0.479136 14 O -0.439158 -0.445890 15 O -0.430045 -0.456258 16 O -0.327196 -0.363223 17 O -0.324187 -0.357020 18 V 0.021214 -0.259140 19 V 0.028973 -0.256001 20 V 0.100000 -0.218578 21 V 0.188810 -0.179114 22 V 0.189760 -0.159853 23 V 0.201744 -0.153527 24 V 0.210645 -0.235752 25 V 0.216178 -0.194865 26 V 0.216822 -0.223332 27 V 0.227452 -0.239920 28 V 0.230669 -0.243282 29 V 0.234280 -0.246578 30 V 0.239728 -0.209410 31 V 0.240636 -0.182167 32 V 0.242740 -0.201939 33 V 0.243149 -0.229712 34 V 0.249139 -0.212870 Total kinetic energy from orbitals=-2.100235072399D+01 1|1| IMPERIAL COLLEGE-CHWS-287|SP|RPM6|ZDO|C6H10|FCL14|09-Mar-2017|0|| # pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Titl e Card Required||0,1|C,0,-0.398238,1.401526,0.50211|H,0,-0.324626,2.47 1435,0.366951|H,0,-0.148948,1.074215,1.505546|C,0,-1.295386,0.654851,- 0.286447|H,0,-1.926959,1.175714,-1.005303|C,0,-1.25389,-0.726126,-0.28 4451|C,0,-0.310796,-1.415001,0.504742|H,0,-0.179521,-2.480586,0.376197 |H,0,-0.085114,-1.070971,1.508685|H,0,-1.853248,-1.286506,-1.00094|C,0 ,1.461868,-0.668719,-0.248044|H,0,2.065325,-1.18532,0.487786|H,0,1.368 941,-1.197407,-1.189199|C,0,1.426969,0.743404,-0.247477|H,0,1.305554,1 .26973,-1.186076|H,0,1.995437,1.290088,0.493755||Version=EM64W-G09RevD .01|State=1-A|HF=0.1105614|RMSD=1.716e-009|Dipole=0.2430105,0.0034268, 0.0486664|PG=C01 [X(C6H10)]||@ AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. 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 Thu Mar 09 21:06:27 2017.