Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14216. 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 16-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\IRC\energy of reactants.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 0.84736 1.50853 0.62878 C 1.53639 0.74029 -0.21876 C 1.54302 -0.72803 -0.21838 C 0.85909 -1.50204 0.62803 C -2.28143 -0.67262 -0.42412 C -2.28659 0.65474 -0.4238 H 0.871 2.58804 0.59877 H 2.16327 1.19365 -0.993 H 2.1756 -1.1761 -0.99107 H 0.89249 -2.5813 0.59859 H -3.08645 -1.27418 -0.02569 H -3.09625 1.24984 -0.02508 H 0.21781 -1.11718 1.40919 H 0.21131 1.11831 1.41153 H -1.466 -1.26271 -0.82364 H -1.47575 1.25133 -0.82301 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847362 1.508533 0.628779 2 6 0 1.536387 0.740290 -0.218758 3 6 0 1.543020 -0.728030 -0.218381 4 6 0 0.859090 -1.502043 0.628032 5 6 0 -2.281433 -0.672619 -0.424122 6 6 0 -2.286587 0.654736 -0.423804 7 1 0 0.871002 2.588037 0.598767 8 1 0 2.163273 1.193649 -0.993003 9 1 0 2.175602 -1.176095 -0.991073 10 1 0 0.892491 -2.581304 0.598586 11 1 0 -3.086453 -1.274180 -0.025686 12 1 0 -3.096254 1.249837 -0.025083 13 1 0 0.217810 -1.117182 1.409186 14 1 0 0.211305 1.118305 1.411533 15 1 0 -1.466003 -1.262709 -0.823642 16 1 0 -1.475749 1.251330 -0.823014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335392 0.000000 3 C 2.490750 1.468335 0.000000 4 C 3.010599 2.490751 1.335392 0.000000 5 C 3.956688 4.076056 3.830384 3.414360 0.000000 6 C 3.414460 3.829425 4.076779 3.956430 1.327365 7 H 1.080180 2.127264 3.480753 4.090202 4.649304 8 H 2.112096 1.094521 2.162777 3.405202 4.854070 9 H 3.405197 2.162775 1.094521 2.112095 4.521071 10 H 4.090197 3.480753 2.127263 1.080179 3.842239 11 H 4.862789 5.046386 4.665558 4.005818 1.081057 12 H 4.005817 4.664602 5.046998 4.862525 2.125795 13 H 2.810649 2.799830 2.134618 1.081462 3.131273 14 H 1.081457 2.134616 2.799828 2.810645 3.576420 15 H 3.891139 3.659540 3.115516 2.751490 1.082935 16 H 2.751491 3.114362 3.660111 3.890767 2.123634 6 7 8 9 10 6 C 0.000000 7 H 3.841051 0.000000 8 H 4.518370 2.479519 0.000000 9 H 4.856425 4.289320 2.369777 0.000000 10 H 4.650137 5.169386 4.289325 2.479516 0.000000 11 H 2.125794 5.564900 5.880944 5.350777 4.234417 12 H 1.081057 4.233094 5.348145 5.883090 5.565671 13 H 3.573731 3.848647 3.859440 3.098010 1.804417 14 H 3.134138 1.804411 3.098007 3.859436 3.848637 15 H 2.123635 4.723673 4.385661 3.646481 3.053509 16 H 1.082936 3.052128 3.643447 4.387824 4.724256 11 12 13 14 15 11 H 0.000000 12 H 2.524036 0.000000 13 H 3.605781 4.317746 0.000000 14 H 4.320277 3.608478 2.235498 0.000000 15 H 1.806301 3.099726 2.800344 3.671321 0.000000 16 H 3.099726 1.806304 3.668884 2.803042 2.514058 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 0.947253 1.505335 0.519303 2 6 0 1.531145 0.734313 -0.401494 3 6 0 1.532159 -0.734022 -0.401025 4 6 0 0.947297 -1.505264 0.518972 5 6 0 -2.290302 -0.663846 -0.165001 6 6 0 -2.290306 0.663519 -0.164868 7 1 0 0.971410 2.584735 0.486137 8 1 0 2.066426 1.185135 -1.243046 9 1 0 2.069828 -1.184639 -1.241162 10 1 0 0.972955 -2.584651 0.486507 11 1 0 -3.046377 -1.262232 0.323843 12 1 0 -3.046386 1.261804 0.324094 13 1 0 0.401721 -1.117816 1.368554 14 1 0 0.404084 1.117680 1.370327 15 1 0 -1.528571 -1.257142 -0.655424 16 1 0 -1.528560 1.256916 -0.655148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1261699 1.9636771 1.4817020 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.790049370215 2.844669987277 0.981340882172 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.893444479520 1.387650134029 -0.758714106835 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.895360185632 -1.387100141347 -0.757826668800 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 C4 Shell 4 SP 6 bf 13 - 16 1.790132456234 -2.844537463371 0.980714592226 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 C5 Shell 5 SP 6 bf 17 - 20 -4.328044426112 -1.254486439136 -0.311807188310 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 C6 Shell 6 SP 6 bf 21 - 24 -4.328051909734 1.253869960397 -0.311556030709 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.835699447300 4.884440844338 0.918665756125 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.904979624814 2.239579909735 -2.349016418723 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 27 - 27 3.911407302851 -2.238643319528 -2.345456807492 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 28 - 28 1.838618463163 -4.884281882288 0.919364256311 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 H11 Shell 11 S 6 bf 29 - 29 -5.756819135173 -2.385272862414 0.611973930003 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 H12 Shell 12 S 6 bf 30 - 30 -5.756834613883 2.384464094494 0.612448446888 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 31 - 31 0.759142500926 -2.112365810837 2.586191956552 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 0.763607255146 2.112108918464 2.589541916795 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.888581416737 -2.375653567224 -1.238571211086 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -2.888560362944 2.375227448173 -1.238050703842 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 132.9635140053 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=895192. 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) = 0.713756938074E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0034 ********************************************************************** 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 -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58441 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43671 Alpha occ. eigenvalues -- -0.38750 -0.35092 Alpha virt. eigenvalues -- 0.01103 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21534 0.21585 0.21613 Alpha virt. eigenvalues -- 0.23046 0.23256 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 1 1 C 1S 0.36986 -0.03666 -0.47502 0.36556 -0.00405 2 1PX 0.05549 -0.01888 -0.05613 -0.07492 -0.02515 3 1PY -0.11119 0.01429 0.01987 0.09092 0.00646 4 1PZ -0.09010 0.01437 0.08978 0.11728 0.01589 5 2 C 1S 0.49952 -0.07295 -0.32679 -0.29069 -0.03020 6 1PX -0.05213 -0.00178 0.05794 -0.13119 -0.00627 7 1PY -0.05618 0.01109 -0.22286 0.22190 -0.01834 8 1PZ 0.08064 -0.00755 -0.09076 0.20609 -0.00070 9 3 C 1S 0.49951 -0.07294 0.32681 -0.29069 0.03015 10 1PX -0.05234 -0.00176 -0.05791 -0.13117 0.00626 11 1PY 0.05616 -0.01111 -0.22288 -0.22195 -0.01843 12 1PZ 0.08052 -0.00752 0.09072 0.20605 0.00076 13 4 C 1S 0.36985 -0.03660 0.47503 0.36557 0.00413 14 1PX 0.05556 -0.01890 0.05627 -0.07499 0.02520 15 1PY 0.11121 -0.01429 0.01990 -0.09095 0.00641 16 1PZ -0.09003 0.01437 -0.08969 0.11721 -0.01589 17 5 C 1S 0.07331 0.59535 0.01433 -0.02055 -0.44376 18 1PX 0.00912 -0.00150 0.00505 0.01376 0.00107 19 1PY 0.01895 0.18298 -0.01088 -0.01313 0.32416 20 1PZ -0.00099 0.00092 -0.00102 -0.00038 -0.00107 21 6 C 1S 0.07331 0.59535 -0.01440 -0.02063 0.44376 22 1PX 0.00912 -0.00150 -0.00505 0.01375 -0.00108 23 1PY -0.01895 -0.18299 -0.01086 0.01308 0.32416 24 1PZ -0.00100 0.00088 0.00103 -0.00038 0.00113 25 7 H 1S 0.12372 -0.01017 -0.21239 0.21837 0.00276 26 8 H 1S 0.17748 -0.02867 -0.14404 -0.20639 -0.01942 27 9 H 1S 0.17748 -0.02867 0.14405 -0.20639 0.01940 28 10 H 1S 0.12371 -0.01015 0.21239 0.21836 -0.00268 29 11 H 1S 0.02615 0.22913 0.00769 -0.01072 -0.31487 30 12 H 1S 0.02615 0.22913 -0.00771 -0.01077 0.31488 31 13 H 1S 0.15105 -0.00528 0.16745 0.23257 -0.01437 32 14 H 1S 0.15105 -0.00536 -0.16745 0.23257 0.01434 33 15 H 1S 0.04036 0.22584 0.01957 0.00588 -0.30988 34 16 H 1S 0.04036 0.22583 -0.01960 0.00581 0.30988 6 7 8 9 10 O O O O O Eigenvalues -- -0.67607 -0.62069 -0.58441 -0.55038 -0.52669 1 1 C 1S 0.23732 0.05450 -0.01200 0.01604 0.01093 2 1PX -0.17489 0.07537 -0.04043 -0.23739 0.00457 3 1PY 0.13601 0.36326 0.02541 0.11674 0.01114 4 1PZ 0.27696 -0.11533 0.00397 0.37547 0.05064 5 2 C 1S -0.30567 -0.01049 -0.00469 -0.01040 0.00036 6 1PX -0.07427 0.16525 -0.00017 0.16616 0.03770 7 1PY -0.16473 0.30640 -0.00620 -0.29713 -0.02598 8 1PZ 0.11813 -0.25736 -0.05745 -0.25987 -0.00192 9 3 C 1S 0.30568 -0.01049 -0.00456 -0.01041 0.00010 10 1PX 0.07497 0.16592 -0.00011 0.16605 0.03826 11 1PY -0.16469 -0.30634 0.00612 0.29720 0.02600 12 1PZ -0.11774 -0.25701 -0.05741 -0.25986 -0.00285 13 4 C 1S -0.23732 0.05450 -0.01207 0.01604 0.01079 14 1PX 0.17542 0.07595 -0.04039 -0.23817 0.00454 15 1PY 0.13608 -0.36323 -0.02515 -0.11685 -0.01319 16 1PZ -0.27658 -0.11504 0.00385 0.37494 0.05053 17 5 C 1S 0.02866 0.00436 0.00075 -0.00656 0.00168 18 1PX -0.00688 -0.03013 0.46718 -0.02607 -0.00622 19 1PY -0.02047 0.00084 0.00578 -0.05560 0.61014 20 1PZ 0.00091 0.00977 -0.30162 0.03650 0.00462 21 6 C 1S -0.02859 0.00429 0.00075 -0.00650 0.00168 22 1PX 0.00671 -0.03009 0.46719 -0.02615 -0.00622 23 1PY -0.02055 -0.00089 -0.00572 0.05564 -0.61014 24 1PZ -0.00086 0.00975 -0.30161 0.03654 0.00450 25 7 H 1S 0.19624 0.26262 0.01187 0.08463 0.01184 26 8 H 1S -0.26381 0.26117 0.02704 0.11401 0.00726 27 9 H 1S 0.26380 0.26117 0.02708 0.11400 0.00789 28 10 H 1S -0.19625 0.26262 0.01161 0.08464 0.01328 29 11 H 1S 0.02385 0.01772 -0.30531 0.04289 -0.24458 30 12 H 1S -0.02376 0.01764 -0.30532 0.04299 -0.24458 31 13 H 1S -0.26025 -0.14080 0.00854 0.27945 0.02723 32 14 H 1S 0.26026 -0.14080 0.00850 0.27945 0.02787 33 15 H 1S 0.01247 -0.01485 0.30130 -0.00139 -0.24881 34 16 H 1S -0.01258 -0.01485 0.30130 -0.00143 -0.24881 11 12 13 14 15 O O O O O Eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43671 1 1 C 1S -0.04192 0.03546 -0.00248 -0.00779 -0.00076 2 1PX 0.01867 0.21453 0.08573 -0.02585 0.36101 3 1PY 0.49523 0.11197 0.32667 0.00863 -0.02044 4 1PZ -0.02811 -0.32876 -0.08911 -0.05645 0.23908 5 2 C 1S -0.04869 -0.08272 0.05112 -0.00747 -0.00335 6 1PX 0.15520 -0.18675 -0.05433 -0.03983 0.47153 7 1PY 0.01395 0.00501 -0.42047 0.00208 0.02536 8 1PZ -0.24476 0.30175 0.14262 0.00017 0.28738 9 3 C 1S 0.04869 0.08272 0.05117 0.00690 -0.00382 10 1PX -0.15656 0.19031 -0.05473 0.03959 0.46962 11 1PY 0.01401 0.00512 0.42048 -0.00244 -0.02451 12 1PZ 0.24382 -0.29948 0.14246 -0.00226 0.29062 13 4 C 1S 0.04197 -0.03546 -0.00236 0.00782 -0.00023 14 1PX -0.01994 -0.21335 0.08677 0.02401 0.36171 15 1PY 0.49518 0.11186 -0.32649 0.01230 0.02135 16 1PZ 0.02761 0.32951 -0.08819 0.05713 0.23812 17 5 C 1S -0.00140 -0.00413 0.00351 -0.00234 0.01226 18 1PX 0.00398 0.03471 -0.01642 -0.42077 0.00900 19 1PY 0.00254 0.00284 -0.00469 0.00179 -0.03789 20 1PZ -0.00048 -0.01815 -0.03375 0.27281 -0.05743 21 6 C 1S 0.00134 0.00417 0.00351 0.00227 0.01226 22 1PX -0.00426 -0.03455 -0.01169 0.42094 0.00999 23 1PY -0.00006 0.00300 0.00470 0.00170 0.03790 24 1PZ 0.00079 0.01810 -0.03678 -0.27222 -0.05804 25 7 H 1S 0.33671 0.11975 0.27385 0.00534 -0.01649 26 8 H 1S 0.16874 -0.31506 -0.23527 -0.02011 0.01556 27 9 H 1S -0.16872 0.31504 -0.23519 0.02273 0.01325 28 10 H 1S -0.33665 -0.11972 0.27380 -0.00837 -0.01636 29 11 H 1S -0.00390 -0.02952 0.00095 0.34665 -0.00096 30 12 H 1S 0.00303 0.02951 -0.00295 -0.34664 -0.00177 31 13 H 1S 0.15322 0.28754 -0.20843 0.02975 0.01129 32 14 H 1S -0.15311 -0.28757 -0.20865 -0.02738 0.01255 33 15 H 1S 0.00063 0.02515 0.00451 -0.34858 0.02826 34 16 H 1S -0.00188 -0.02504 0.00841 0.34844 0.02907 16 17 18 19 20 O O V V V Eigenvalues -- -0.38750 -0.35092 0.01103 0.04679 0.07396 1 1 C 1S -0.00807 -0.00061 -0.00033 -0.00459 0.00082 2 1PX 0.03081 0.47510 0.46910 -0.00975 -0.35802 3 1PY 0.01777 -0.00135 -0.00114 0.00195 0.00068 4 1PZ -0.00542 0.30124 0.29836 -0.01298 -0.22822 5 2 C 1S 0.00264 -0.00008 0.00030 -0.00018 -0.00126 6 1PX 0.02882 0.35744 -0.36873 0.02501 0.47659 7 1PY -0.01211 -0.00008 0.00057 0.00077 0.00042 8 1PZ 0.02800 0.22738 -0.23395 0.01612 0.30230 9 3 C 1S 0.00261 0.00005 0.00036 0.00017 0.00121 10 1PX 0.02873 -0.35711 -0.36821 -0.02499 -0.47588 11 1PY 0.01215 -0.00063 -0.00122 0.00073 -0.00034 12 1PZ 0.02822 -0.22789 -0.23474 -0.01618 -0.30344 13 4 C 1S -0.00808 0.00074 -0.00046 0.00462 -0.00060 14 1PX 0.03104 -0.47436 0.46832 0.00972 0.35767 15 1PY -0.01779 -0.00198 0.00182 0.00200 0.00145 16 1PZ -0.00548 -0.30240 0.29956 0.01304 0.22878 17 5 C 1S 0.00086 -0.01344 0.00672 0.00031 0.00604 18 1PX 0.38465 -0.03717 0.01159 -0.38287 0.02354 19 1PY -0.00159 0.00930 -0.00705 -0.00037 -0.00404 20 1PZ 0.59019 0.03095 -0.00020 -0.59349 0.02400 21 6 C 1S 0.00085 0.01345 0.00671 -0.00032 -0.00602 22 1PX 0.38459 0.03727 0.01157 0.38286 -0.02352 23 1PY 0.00147 0.00933 0.00704 -0.00049 -0.00402 24 1PZ 0.59022 -0.03087 -0.00022 0.59350 -0.02402 25 7 H 1S 0.01232 0.00016 0.00090 0.00063 -0.00121 26 8 H 1S -0.01021 0.00012 -0.00022 -0.00105 0.00056 27 9 H 1S -0.01035 -0.00046 0.00008 0.00104 -0.00098 28 10 H 1S 0.01237 -0.00023 0.00094 -0.00064 0.00115 29 11 H 1S -0.00094 0.02569 0.00072 0.00059 -0.00279 30 12 H 1S -0.00090 -0.02569 0.00073 -0.00059 0.00279 31 13 H 1S -0.01803 0.00071 -0.00039 -0.00097 -0.00043 32 14 H 1S -0.01791 -0.00074 -0.00038 0.00095 0.00046 33 15 H 1S 0.00207 -0.02823 -0.00305 -0.00096 -0.00292 34 16 H 1S 0.00204 0.02825 -0.00305 0.00097 0.00289 21 22 23 24 25 V V V V V Eigenvalues -- 0.16149 0.19006 0.20563 0.21364 0.21534 1 1 C 1S 0.01078 -0.09655 0.00393 0.13926 -0.03103 2 1PX 0.00337 -0.17159 -0.01266 -0.02412 -0.06836 3 1PY 0.14219 0.02416 0.01080 -0.17580 0.03629 4 1PZ -0.00311 0.26894 0.00069 0.03823 0.09383 5 2 C 1S -0.27561 -0.02255 0.00700 -0.37256 0.06022 6 1PX 0.01235 -0.21689 -0.00345 -0.10784 -0.04967 7 1PY 0.58447 0.01517 0.00373 -0.02136 0.03674 8 1PZ -0.02108 0.34206 0.00458 0.16800 0.07963 9 3 C 1S 0.27562 -0.02253 0.00694 0.37241 -0.06000 10 1PX -0.01316 -0.21796 -0.00345 0.10820 0.04966 11 1PY 0.58447 -0.01524 -0.00372 -0.02122 0.03662 12 1PZ 0.02071 0.34133 0.00459 -0.16792 -0.07947 13 4 C 1S -0.01078 -0.09655 0.00395 -0.13918 0.03092 14 1PX -0.00358 -0.17195 -0.01265 0.02453 0.06851 15 1PY 0.14217 -0.02424 -0.01077 -0.17555 0.03596 16 1PZ 0.00300 0.26865 0.00067 -0.03810 -0.09363 17 5 C 1S -0.00069 0.00047 -0.01226 -0.00170 0.05293 18 1PX -0.00010 -0.00190 0.36233 -0.00037 0.00618 19 1PY 0.00064 0.00007 0.01162 -0.01901 0.57254 20 1PZ 0.00126 0.00346 -0.23357 -0.00287 -0.00509 21 6 C 1S 0.00070 0.00046 -0.01226 0.00166 -0.05294 22 1PX 0.00010 -0.00192 0.36234 0.00040 -0.00620 23 1PY 0.00064 -0.00009 -0.01155 -0.01904 0.57254 24 1PZ -0.00126 0.00344 -0.23356 0.00282 0.00521 25 7 H 1S -0.22332 0.08131 -0.00870 0.06345 0.00041 26 8 H 1S -0.05690 0.40065 0.00007 0.45729 0.02021 27 9 H 1S 0.05690 0.40061 0.00012 -0.45725 -0.02029 28 10 H 1S 0.22331 0.08131 -0.00869 -0.06329 -0.00067 29 11 H 1S 0.00048 -0.00295 0.40621 -0.00837 0.26428 30 12 H 1S -0.00048 -0.00293 0.40621 0.00845 -0.26429 31 13 H 1S -0.09147 -0.23750 -0.00124 0.23443 0.06972 32 14 H 1S 0.09147 -0.23753 -0.00123 -0.23451 -0.06958 33 15 H 1S 0.00133 0.00358 -0.38523 -0.01014 0.25444 34 16 H 1S -0.00133 0.00359 -0.38523 0.01011 -0.25442 26 27 28 29 30 V V V V V Eigenvalues -- 0.21585 0.21613 0.23046 0.23256 0.23402 1 1 C 1S -0.15721 0.10576 0.43898 -0.19605 0.10555 2 1PX -0.22304 0.04944 -0.07731 -0.03901 0.17353 3 1PY 0.14534 -0.44945 0.05201 -0.37583 0.14071 4 1PZ 0.35362 -0.08010 0.12161 0.05940 -0.27056 5 2 C 1S 0.26250 -0.25842 -0.05481 -0.04481 -0.29542 6 1PX -0.17326 0.08395 0.07091 0.06873 -0.05562 7 1PY 0.14871 -0.15996 -0.06688 0.23900 -0.23782 8 1PZ 0.27392 -0.13252 -0.11228 -0.10720 0.08642 9 3 C 1S -0.26227 -0.25886 -0.05486 0.04527 -0.29538 10 1PX 0.17344 0.08423 0.07122 -0.06910 -0.05624 11 1PY 0.14863 0.16018 0.06671 0.23862 0.23821 12 1PZ -0.27368 -0.13253 -0.11212 0.10670 0.08627 13 4 C 1S 0.15713 0.10599 0.43876 0.19622 0.10592 14 1PX 0.22366 0.04919 -0.07755 0.03927 0.17439 15 1PY 0.14511 0.44966 -0.05175 -0.37568 -0.14123 16 1PZ -0.35309 -0.08062 0.12148 -0.05856 -0.27022 17 5 C 1S -0.01789 -0.00384 0.02477 0.02378 -0.01409 18 1PX -0.00429 0.00823 0.00048 0.00569 -0.00108 19 1PY -0.15581 0.00357 -0.01869 0.01381 0.01066 20 1PZ 0.00038 -0.00412 0.00480 -0.00304 -0.00145 21 6 C 1S 0.01787 -0.00390 0.02474 -0.02375 -0.01403 22 1PX 0.00426 0.00821 0.00047 -0.00568 -0.00109 23 1PY -0.15582 -0.00320 0.01871 0.01383 -0.01069 24 1PZ -0.00042 -0.00412 0.00477 0.00304 -0.00143 25 7 H 1S 0.01022 0.34637 -0.33398 0.46258 -0.21575 26 8 H 1S 0.01707 0.10689 -0.03587 -0.15099 0.33743 27 9 H 1S -0.01722 0.10713 -0.03594 0.15039 0.33767 28 10 H 1S -0.01046 0.34635 -0.33357 -0.46254 -0.21651 29 11 H 1S -0.07082 0.01300 -0.02542 -0.00508 0.01352 30 12 H 1S 0.07082 0.01284 -0.02541 0.00505 0.01348 31 13 H 1S 0.22141 -0.17003 -0.37975 0.04881 0.22317 32 14 H 1S -0.22129 -0.17013 -0.37977 -0.04946 0.22310 33 15 H 1S -0.06682 -0.00492 -0.01677 -0.01312 0.01183 34 16 H 1S 0.06685 -0.00506 -0.01678 0.01309 0.01181 31 32 33 34 V V V V Eigenvalues -- 0.23631 0.24367 0.24369 0.24551 1 1 C 1S 0.00454 -0.04366 0.01834 0.35963 2 1PX -0.00924 0.01916 -0.00091 -0.08971 3 1PY -0.01792 0.01871 0.00310 -0.08858 4 1PZ 0.00081 -0.01282 0.02300 0.14338 5 2 C 1S -0.00186 -0.00080 0.00818 0.01970 6 1PX 0.00801 -0.02062 0.00759 0.15778 7 1PY 0.00843 -0.00409 0.00600 0.00376 8 1PZ -0.01142 0.03212 -0.00861 -0.24801 9 3 C 1S 0.00190 0.00072 0.00814 -0.01972 10 1PX -0.00803 0.02062 0.00747 -0.15821 11 1PY 0.00840 -0.00403 -0.00603 0.00372 12 1PZ 0.01137 -0.03200 -0.00839 0.24780 13 4 C 1S -0.00453 0.04350 0.01804 -0.35973 14 1PX 0.00923 -0.01921 -0.00096 0.09015 15 1PY -0.01788 0.01872 -0.00308 -0.08856 16 1PZ -0.00073 0.01256 0.02285 -0.14322 17 5 C 1S -0.53880 0.08709 -0.37176 0.02307 18 1PX 0.06884 0.40778 -0.00904 0.04454 19 1PY -0.20255 0.02296 0.29755 0.00410 20 1PZ -0.04449 -0.26168 0.00615 -0.03392 21 6 C 1S 0.53883 -0.08359 -0.37256 -0.02236 22 1PX -0.06884 -0.40768 -0.01298 -0.04454 23 1PY -0.20253 0.02570 -0.29733 0.00467 24 1PZ 0.04445 0.26161 0.00861 0.03389 25 7 H 1S 0.01595 0.00671 -0.01759 -0.14273 26 8 H 1S -0.01105 0.02676 -0.01598 -0.21096 27 9 H 1S 0.01100 -0.02662 -0.01578 0.21102 28 10 H 1S -0.01591 -0.00657 -0.01735 0.14279 29 11 H 1S 0.33563 0.29874 0.35570 0.02509 30 12 H 1S -0.33567 -0.30207 0.35279 -0.02578 31 13 H 1S 0.01038 -0.05018 -0.03168 0.41818 32 14 H 1S -0.01046 0.05048 -0.03197 -0.41803 33 15 H 1S 0.21930 -0.40132 0.37844 -0.05798 34 16 H 1S -0.21934 0.39774 0.38229 0.05723 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12079 2 1PX -0.02815 1.03699 3 1PY 0.03618 0.02790 1.10288 4 1PZ 0.04429 -0.02731 -0.04535 1.06378 5 2 C 1S 0.32463 0.22012 -0.30608 -0.34747 1.10525 6 1PX -0.22740 0.58039 0.18588 0.60686 0.03322 7 1PY 0.27840 0.17913 -0.10960 -0.28301 0.01507 8 1PZ 0.35818 0.60653 -0.29581 0.01030 -0.05300 9 3 C 1S -0.00330 0.00354 0.02076 -0.00561 0.26360 10 1PX 0.00583 0.00631 0.00133 -0.00172 -0.01641 11 1PY -0.01265 -0.00667 0.03180 0.01114 0.47548 12 1PZ -0.00931 -0.00126 -0.00224 0.00753 0.02436 13 4 C 1S -0.01945 0.00439 0.01246 -0.00659 -0.00330 14 1PX 0.00422 -0.18931 -0.00148 -0.10625 0.00363 15 1PY -0.01246 0.00130 0.00438 -0.00351 -0.02076 16 1PZ -0.00670 -0.10711 0.00341 -0.08965 -0.00555 17 5 C 1S -0.00076 -0.00181 0.00084 -0.00215 -0.00059 18 1PX -0.00404 -0.00035 0.00153 -0.00576 -0.00059 19 1PY 0.00054 0.00267 -0.00009 0.00181 0.00045 20 1PZ -0.00490 0.00496 0.00212 -0.00440 0.00016 21 6 C 1S -0.00764 0.00574 0.00011 -0.00069 -0.00208 22 1PX -0.00543 -0.00511 -0.00150 -0.00473 -0.00202 23 1PY -0.00453 0.00160 0.00017 -0.00093 -0.00155 24 1PZ 0.00334 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12 1PZ 0.02852 1.02919 13 4 C 1S -0.27849 0.35788 1.12079 14 1PX -0.17847 0.60749 -0.02818 1.03724 15 1PY -0.10973 0.29631 -0.03619 -0.02809 1.10286 16 1PZ 0.28350 0.01260 0.04427 -0.02743 0.04524 17 5 C 1S 0.00050 0.00674 -0.00766 0.00575 -0.00012 18 1PX 0.00095 0.00739 -0.00544 -0.00510 0.00148 19 1PY -0.00028 -0.00561 0.00454 -0.00160 0.00018 20 1PZ -0.00030 -0.00450 0.00334 -0.01069 0.00007 21 6 C 1S -0.00033 0.00041 -0.00076 -0.00181 -0.00084 22 1PX -0.00024 0.00402 -0.00405 -0.00032 -0.00155 23 1PY -0.00025 0.00149 -0.00054 -0.00267 -0.00010 24 1PZ -0.00006 0.00459 -0.00493 0.00499 -0.00214 25 7 H 1S 0.07933 0.00643 0.00669 -0.00287 0.00204 26 8 H 1S -0.02480 -0.00427 0.03978 0.02168 0.03292 27 9 H 1S -0.33144 -0.61940 -0.00895 -0.01330 -0.00387 28 10 H 1S -0.00176 -0.00869 0.55677 0.03583 -0.80872 29 11 H 1S -0.00020 -0.00112 0.00076 -0.00164 0.00022 30 12 H 1S 0.00027 0.00120 -0.00063 0.00034 0.00050 31 13 H 1S 0.01016 -0.01392 0.55286 -0.40319 0.31695 32 14 H 1S -0.02746 -0.00052 0.00206 0.00031 0.01239 33 15 H 1S -0.00100 -0.00163 0.00614 -0.02152 0.00015 34 16 H 1S 0.00105 -0.00039 0.00019 -0.00080 0.00044 16 17 18 19 20 16 1PZ 1.06356 17 5 C 1S -0.00072 1.11725 18 1PX -0.00477 0.00199 1.09637 19 1PY 0.00096 -0.06645 -0.00277 1.03318 20 1PZ -0.00430 -0.00149 -0.06347 0.00195 1.04180 21 6 C 1S -0.00216 0.32464 -0.00090 0.51250 0.00044 22 1PX -0.00579 -0.00089 0.37717 -0.00065 0.40247 23 1PY -0.00182 -0.51250 0.00057 -0.61030 -0.00070 24 1PZ -0.00442 0.00035 0.40248 0.00042 0.73957 25 7 H 1S 0.00413 0.00058 0.00084 0.00027 0.00082 26 8 H 1S -0.03410 0.00014 -0.00021 -0.00001 -0.00086 27 9 H 1S 0.02194 -0.00033 0.00046 0.00023 0.00029 28 10 H 1S -0.05087 -0.00094 -0.00012 0.00049 0.00130 29 11 H 1S -0.00040 0.55438 -0.58345 -0.42528 0.37721 30 12 H 1S 0.00021 -0.00363 0.00994 -0.01769 -0.00739 31 13 H 1S 0.62957 -0.00003 0.00524 0.00108 0.00866 32 14 H 1S -0.00005 0.00057 0.00065 0.00128 0.00017 33 15 H 1S -0.01392 0.55330 0.58432 -0.42164 -0.37744 34 16 H 1S -0.00081 -0.00362 -0.00881 -0.01481 0.00651 21 22 23 24 25 21 6 C 1S 1.11725 22 1PX 0.00198 1.09636 23 1PY 0.06645 0.00278 1.03318 24 1PZ -0.00148 -0.06348 -0.00195 1.04178 25 7 H 1S -0.00095 -0.00012 -0.00050 0.00131 0.85257 26 8 H 1S -0.00033 0.00046 -0.00023 0.00030 -0.02247 27 9 H 1S 0.00013 -0.00022 0.00001 -0.00086 -0.01331 28 10 H 1S 0.00058 0.00084 -0.00027 0.00082 0.00712 29 11 H 1S -0.00363 0.00994 0.01769 -0.00739 -0.00045 30 12 H 1S 0.55438 -0.58345 0.42520 0.37729 0.00012 31 13 H 1S 0.00058 0.00066 -0.00128 0.00019 -0.00271 32 14 H 1S -0.00004 0.00520 -0.00108 0.00860 -0.00078 33 15 H 1S -0.00362 -0.00882 0.01480 0.00651 0.00036 34 16 H 1S 0.55330 0.58432 0.42171 -0.37734 0.00642 26 27 28 29 30 26 8 H 1S 0.86293 27 9 H 1S -0.01268 0.86293 28 10 H 1S -0.01331 -0.02247 0.85257 29 11 H 1S -0.00013 -0.00021 0.00012 0.85995 30 12 H 1S -0.00021 -0.00012 -0.00045 -0.02597 0.85995 31 13 H 1S 0.00670 0.08889 -0.00078 0.00227 0.00019 32 14 H 1S 0.08889 0.00670 -0.00271 0.00019 0.00225 33 15 H 1S 0.00047 0.00185 0.00640 -0.00606 0.09098 34 16 H 1S 0.00187 0.00047 0.00036 0.09098 -0.00606 31 32 33 34 31 13 H 1S 0.84515 32 14 H 1S 0.03339 0.84516 33 15 H 1S 0.00908 0.00144 0.85181 34 16 H 1S 0.00145 0.00901 -0.02603 0.85181 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12079 2 1PX 0.00000 1.03699 3 1PY 0.00000 0.00000 1.10288 4 1PZ 0.00000 0.00000 0.00000 1.06378 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10525 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 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 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 1PX 0.99924 7 1PY 0.00000 0.98070 8 1PZ 0.00000 0.00000 1.02936 9 3 C 1S 0.00000 0.00000 0.00000 1.10525 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99942 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 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 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 1PY 0.98068 12 1PZ 0.00000 1.02919 13 4 C 1S 0.00000 0.00000 1.12079 14 1PX 0.00000 0.00000 0.00000 1.03724 15 1PY 0.00000 0.00000 0.00000 0.00000 1.10286 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 1.06356 17 5 C 1S 0.00000 1.11725 18 1PX 0.00000 0.00000 1.09637 19 1PY 0.00000 0.00000 0.00000 1.03318 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04180 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 6 C 1S 1.11725 22 1PX 0.00000 1.09636 23 1PY 0.00000 0.00000 1.03318 24 1PZ 0.00000 0.00000 0.00000 1.04178 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85257 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 8 H 1S 0.86293 27 9 H 1S 0.00000 0.86293 28 10 H 1S 0.00000 0.00000 0.85257 29 11 H 1S 0.00000 0.00000 0.00000 0.85995 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85995 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 0.84515 32 14 H 1S 0.00000 0.84516 33 15 H 1S 0.00000 0.00000 0.85181 34 16 H 1S 0.00000 0.00000 0.00000 0.85181 Gross orbital populations: 1 1 1 C 1S 1.12079 2 1PX 1.03699 3 1PY 1.10288 4 1PZ 1.06378 5 2 C 1S 1.10525 6 1PX 0.99924 7 1PY 0.98070 8 1PZ 1.02936 9 3 C 1S 1.10525 10 1PX 0.99942 11 1PY 0.98068 12 1PZ 1.02919 13 4 C 1S 1.12079 14 1PX 1.03724 15 1PY 1.10286 16 1PZ 1.06356 17 5 C 1S 1.11725 18 1PX 1.09637 19 1PY 1.03318 20 1PZ 1.04180 21 6 C 1S 1.11725 22 1PX 1.09636 23 1PY 1.03318 24 1PZ 1.04178 25 7 H 1S 0.85257 26 8 H 1S 0.86293 27 9 H 1S 0.86293 28 10 H 1S 0.85257 29 11 H 1S 0.85995 30 12 H 1S 0.85995 31 13 H 1S 0.84515 32 14 H 1S 0.84516 33 15 H 1S 0.85181 34 16 H 1S 0.85181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324443 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.114547 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.114539 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.324463 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.288598 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.288569 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852575 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862931 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862931 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852573 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859950 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859952 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.845146 0.000000 0.000000 0.000000 14 H 0.000000 0.845159 0.000000 0.000000 15 H 0.000000 0.000000 0.851810 0.000000 16 H 0.000000 0.000000 0.000000 0.851813 Mulliken charges: 1 1 C -0.324443 2 C -0.114547 3 C -0.114539 4 C -0.324463 5 C -0.288598 6 C -0.288569 7 H 0.147425 8 H 0.137069 9 H 0.137069 10 H 0.147427 11 H 0.140050 12 H 0.140048 13 H 0.154854 14 H 0.154841 15 H 0.148190 16 H 0.148187 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022177 2 C 0.022522 3 C 0.022530 4 C -0.022182 5 C -0.000358 6 C -0.000335 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0819 Y= 0.0001 Z= -0.0482 Tot= 0.0950 N-N= 1.329635140053D+02 E-N=-2.239751277322D+02 KE=-2.079561716651D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035322 -1.031975 2 O -0.981819 -0.986465 3 O -0.940473 -0.934244 4 O -0.809429 -0.811146 5 O -0.752261 -0.773714 6 O -0.676068 -0.681786 7 O -0.620689 -0.599654 8 O -0.584406 -0.577313 9 O -0.550379 -0.498391 10 O -0.526688 -0.485382 11 O -0.520764 -0.505437 12 O -0.455672 -0.459176 13 O -0.439383 -0.442312 14 O -0.438292 -0.466737 15 O -0.436706 -0.417865 16 O -0.387500 -0.375509 17 O -0.350916 -0.350704 18 V 0.011033 -0.262944 19 V 0.046789 -0.239681 20 V 0.073959 -0.220876 21 V 0.161490 -0.180546 22 V 0.190056 -0.207059 23 V 0.205626 -0.232554 24 V 0.213642 -0.242721 25 V 0.215345 -0.156355 26 V 0.215854 -0.145940 27 V 0.216127 -0.181608 28 V 0.230463 -0.239181 29 V 0.232563 -0.194289 30 V 0.234017 -0.193594 31 V 0.236313 -0.217050 32 V 0.243668 -0.191203 33 V 0.243685 -0.218528 34 V 0.245510 -0.208690 Total kinetic energy from orbitals=-2.079561716651D+01 1|1| IMPERIAL COLLEGE-CHWS-275|SP|RPM6|ZDO|C6H10|TW2115|16-Nov-2017|0| |# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Tit le Card Required||0,1|C,0,0.847362,1.508533,0.628779|C,0,1.536387,0.74 029,-0.218758|C,0,1.54302,-0.72803,-0.218381|C,0,0.85909,-1.502043,0.6 28032|C,0,-2.281433,-0.672619,-0.424122|C,0,-2.286587,0.654736,-0.4238 04|H,0,0.871002,2.588037,0.598767|H,0,2.163273,1.193649,-0.993003|H,0, 2.175602,-1.176095,-0.991073|H,0,0.892491,-2.581304,0.598586|H,0,-3.08 6453,-1.27418,-0.025686|H,0,-3.096254,1.249837,-0.025083|H,0,0.21781,- 1.117182,1.409186|H,0,0.211305,1.118305,1.411533|H,0,-1.466003,-1.2627 09,-0.823642|H,0,-1.475749,1.25133,-0.823014||Version=EM64W-G09RevD.01 |State=1-A|HF=0.0713757|RMSD=8.336e-009|Dipole=0.0341745,0.0001708,-0. 0151099|PG=C01 [X(C6H10)]||@ READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) 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 Nov 16 15:06:31 2017.