Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10528. 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 22-Mar-2018 ****************************************** %chk=C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Exercise 1\SPE Reaxct PM6.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------- # pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full ---------------------------------------------------------------- 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 0.85359 -1.50452 0.62814 H 0.21132 -1.1174 1.40737 H 0.88463 -2.58389 0.59989 C 1.54121 -0.73294 -0.2175 H 2.17453 -1.18323 -0.98829 C 1.5378 0.7354 -0.21949 H 2.16396 1.18652 -0.99562 C 0.85245 1.50608 0.62881 H 0.21736 1.11811 1.41347 H 0.87845 2.5855 0.59761 C -2.28322 -0.66561 -0.42468 H -3.0899 -1.26478 -0.02603 H -1.47003 -1.25811 -0.8252 C -2.28402 0.66176 -0.42352 H -1.47152 1.25595 -0.82293 H -3.09144 1.25925 -0.02382 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853594 -1.504522 0.628139 2 1 0 0.211324 -1.117396 1.407365 3 1 0 0.884631 -2.583885 0.599891 4 6 0 1.541206 -0.732935 -0.217503 5 1 0 2.174526 -1.183226 -0.988294 6 6 0 1.537800 0.735395 -0.219487 7 1 0 2.163959 1.186524 -0.995620 8 6 0 0.852449 1.506081 0.628811 9 1 0 0.217362 1.118114 1.413468 10 1 0 0.878452 2.585496 0.597609 11 6 0 -2.283215 -0.665605 -0.424683 12 1 0 -3.089903 -1.264781 -0.026026 13 1 0 -1.470032 -1.258111 -0.825202 14 6 0 -2.284023 0.661760 -0.423521 15 1 0 -1.471518 1.255947 -0.822925 16 1 0 -3.091440 1.259254 -0.023817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081467 0.000000 3 H 1.080179 1.804424 0.000000 4 C 1.335390 2.134618 2.127261 0.000000 5 H 2.112096 3.098012 2.479517 1.094520 0.000000 6 C 2.490750 2.799825 3.480751 1.468335 2.162774 7 H 3.405199 3.859426 4.289326 2.162778 2.369785 8 C 3.010603 2.810662 4.090195 2.490748 3.405186 9 H 2.810650 2.235526 3.848630 2.799824 3.859419 10 H 4.090207 3.848659 5.169385 3.480752 4.289308 11 C 3.413471 3.127817 3.842499 3.830620 4.522946 12 H 4.004569 3.602004 4.234233 4.665479 5.352273 13 H 2.751755 2.798413 3.054997 3.116514 3.648974 14 C 3.955175 3.569915 4.649941 4.076763 4.858148 15 H 3.889977 3.665912 4.724421 3.660423 4.389823 16 H 4.860740 4.313351 5.564878 5.046557 5.884414 6 7 8 9 10 6 C 0.000000 7 H 1.094520 0.000000 8 C 1.335392 2.112096 0.000000 9 H 2.134613 3.098003 1.081453 0.000000 10 H 2.127266 2.479522 1.080179 1.804405 0.000000 11 C 4.074931 4.851155 3.957077 3.579572 4.648750 12 H 5.045173 5.878101 4.862985 4.323001 5.564296 13 H 3.658963 4.383055 3.892150 3.674968 4.723673 14 C 3.827974 4.515221 3.414343 3.136832 3.839885 15 H 3.113054 3.640238 2.751532 2.805845 3.050898 16 H 4.662894 5.344989 4.005135 3.610246 4.231445 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082934 1.806297 0.000000 14 C 1.327366 2.125795 2.123637 0.000000 15 H 2.123632 3.099724 2.514059 1.082934 0.000000 16 H 2.125795 2.524036 3.099727 1.081057 1.806303 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 0.946391 -1.505218 0.518956 2 1 0 0.398506 -1.117536 1.366951 3 1 0 0.973075 -2.584608 0.487452 4 6 0 1.532620 -0.734227 -0.400378 5 1 0 2.072534 -1.185067 -1.238955 6 6 0 1.530220 0.734105 -0.402136 7 1 0 2.063150 1.184691 -1.245305 8 6 0 0.947817 1.505385 0.519388 9 1 0 0.407053 1.117968 1.372044 10 1 0 0.970943 2.584777 0.485265 11 6 0 -2.290143 -0.663712 -0.165514 12 1 0 -3.046017 -1.262205 0.323513 13 1 0 -1.529017 -1.256907 -0.656993 14 6 0 -2.289716 0.663653 -0.164429 15 1 0 -1.528154 1.257151 -0.654867 16 1 0 -3.045205 1.261831 0.325575 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1260290 1.9642444 1.4820424 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.788419864885 -2.844450442963 0.980684936154 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 0.753067281064 -2.111837311189 2.583162694216 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 1.838845566588 -4.884200534637 0.921150653313 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 2.896231841349 -1.387488883041 -0.756605569196 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 3.916522162047 -2.239451995396 -2.341286244236 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 2.891697383626 1.387256994296 -0.759927334853 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 16 - 16 3.898788832595 2.238741243699 -2.353284626083 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 C8 Shell 8 SP 6 bf 17 - 20 1.791114409750 2.844764578541 0.981500286462 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 H9 Shell 9 S 6 bf 21 - 21 0.769218486272 2.112653668321 2.592787755979 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 1.834815787587 4.884520057152 0.917018419272 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 -4.327743830136 -1.254234541845 -0.312775806311 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 -5.756138029649 -2.385221108520 0.611350082350 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 -2.889422479044 -2.375210140369 -1.241535924750 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 -4.326936406040 1.254122244293 -0.310725234292 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 -2.887793332059 2.375671762658 -1.237518819979 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 -5.754603856000 2.384514662595 0.615248342139 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 132.9672240268 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) = 0.713764297514E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-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 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 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 0.36984 -0.03652 0.47503 0.36557 0.00419 2 1PX 0.05567 -0.01894 0.05642 -0.07509 0.02525 3 1PY 0.11119 -0.01428 0.01988 -0.09091 0.00635 4 1PZ -0.08998 0.01437 -0.08961 0.11716 -0.01588 5 2 H 1S 0.15106 -0.00519 0.16745 0.23256 -0.01441 6 3 H 1S 0.12371 -0.01013 0.21239 0.21836 -0.00260 7 4 C 1S 0.49950 -0.07293 0.32684 -0.29068 0.03011 8 1PX -0.05253 -0.00174 -0.05800 -0.13125 0.00625 9 1PY 0.05619 -0.01114 -0.22284 -0.22190 -0.01851 10 1PZ 0.08038 -0.00749 0.09072 0.20606 0.00081 11 5 H 1S 0.17747 -0.02868 0.14406 -0.20638 0.01939 12 6 C 1S 0.49953 -0.07301 -0.32676 -0.29070 -0.03024 13 1PX -0.05193 -0.00180 0.05784 -0.13108 -0.00628 14 1PY -0.05615 0.01107 -0.22290 0.22195 -0.01826 15 1PZ 0.08079 -0.00759 -0.09076 0.20610 -0.00065 16 7 H 1S 0.17749 -0.02868 -0.14403 -0.20640 -0.01944 17 8 C 1S 0.36987 -0.03678 -0.47501 0.36556 -0.00400 18 1PX 0.05536 -0.01885 -0.05597 -0.07480 -0.02510 19 1PY -0.11122 0.01432 0.01988 0.09096 0.00651 20 1PZ -0.09016 0.01438 0.08986 0.11734 0.01590 21 9 H 1S 0.15105 -0.00546 -0.16745 0.23258 0.01430 22 10 H 1S 0.12373 -0.01021 -0.21239 0.21837 0.00283 23 11 C 1S 0.07334 0.59535 0.01424 -0.02048 -0.44375 24 1PX 0.00913 -0.00144 0.00506 0.01376 0.00118 25 1PY 0.01895 0.18298 -0.01091 -0.01319 0.32417 26 1PZ -0.00098 0.00105 -0.00102 -0.00038 -0.00083 27 12 H 1S 0.02617 0.22913 0.00766 -0.01067 -0.31487 28 13 H 1S 0.04036 0.22584 0.01953 0.00591 -0.30989 29 14 C 1S 0.07334 0.59534 -0.01450 -0.02069 0.44376 30 1PX 0.00912 -0.00156 -0.00504 0.01374 -0.00098 31 1PY -0.01896 -0.18299 -0.01084 0.01302 0.32415 32 1PZ -0.00102 0.00075 0.00103 -0.00037 0.00137 33 15 H 1S 0.04038 0.22582 -0.01965 0.00575 0.30988 34 16 H 1S 0.02616 0.22913 -0.00776 -0.01081 0.31488 6 7 8 9 10 O O O O O Eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 1 1 C 1S -0.23733 -0.05450 -0.01214 0.01605 -0.01067 2 1PX 0.17604 -0.07636 -0.04032 -0.23905 -0.00449 3 1PY 0.13601 0.36325 -0.02483 -0.11677 0.01507 4 1PZ -0.27621 0.11467 0.00368 0.37442 -0.05043 5 2 H 1S -0.26024 0.14079 0.00854 0.27944 -0.02663 6 3 H 1S -0.19625 -0.26262 0.01134 0.08466 -0.01461 7 4 C 1S 0.30569 0.01049 -0.00442 -0.01043 0.00013 8 1PX 0.07561 -0.16646 -0.00009 0.16607 -0.03879 9 1PY -0.16470 0.30640 0.00599 0.29713 -0.02598 10 1PZ -0.11729 0.25658 -0.05730 -0.25992 0.00372 11 5 H 1S 0.26381 -0.26117 0.02707 0.11399 -0.00848 12 6 C 1S -0.30567 0.01049 -0.00483 -0.01039 -0.00059 13 1PX -0.07361 -0.16469 -0.00029 0.16611 -0.03719 14 1PY -0.16472 -0.30633 -0.00626 -0.29720 0.02597 15 1PZ 0.11859 0.25782 -0.05743 -0.25984 0.00104 16 7 H 1S -0.26381 -0.26118 0.02696 0.11403 -0.00667 17 8 C 1S 0.23731 -0.05449 -0.01192 0.01602 -0.01105 18 1PX -0.17423 -0.07493 -0.04043 -0.23648 -0.00466 19 1PY 0.13608 -0.36323 0.02566 0.11683 -0.00925 20 1PZ 0.27735 0.11571 0.00403 0.37602 -0.05073 21 9 H 1S 0.26027 0.14080 0.00842 0.27946 -0.02845 22 10 H 1S 0.19623 -0.26262 0.01210 0.08462 -0.01051 23 11 C 1S 0.02873 -0.00442 0.00076 -0.00662 -0.00168 24 1PX -0.00706 0.03014 0.46695 -0.02590 0.00601 25 1PY -0.02040 -0.00079 0.00584 -0.05556 -0.61013 26 1PZ 0.00093 -0.00978 -0.30200 0.03642 -0.00506 27 12 H 1S 0.02393 -0.01777 -0.30532 0.04274 0.24458 28 13 H 1S 0.01237 0.01482 0.30130 -0.00132 0.24880 29 14 C 1S -0.02852 -0.00423 0.00075 -0.00644 -0.00168 30 1PX 0.00653 0.03003 0.46695 -0.02608 0.00640 31 1PY -0.02062 0.00092 -0.00566 0.05564 0.61013 32 1PZ -0.00083 -0.00974 -0.30200 0.03659 -0.00406 33 15 H 1S -0.01269 0.01483 0.30131 -0.00142 0.24881 34 16 H 1S -0.02365 -0.01757 -0.30532 0.04302 0.24458 11 12 13 14 15 O O O O O Eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 1 1 C 1S 0.04202 -0.03545 -0.00225 0.00783 0.00035 2 1PX -0.02103 -0.21205 0.08773 0.02222 0.36241 3 1PY 0.49513 0.11193 -0.32635 0.01544 0.02229 4 1PZ 0.02694 0.33028 -0.08721 0.05752 0.23713 5 2 H 1S 0.15332 0.28751 -0.20824 0.03174 0.01005 6 3 H 1S -0.33660 -0.11969 0.27373 -0.01095 -0.01631 7 4 C 1S 0.04870 0.08272 0.05119 0.00640 -0.00434 8 1PX -0.15800 0.19403 -0.05488 0.03914 0.46759 9 1PY 0.01419 0.00511 0.42051 -0.00636 -0.02393 10 1PZ 0.24281 -0.29705 0.14229 -0.00416 0.29393 11 5 H 1S -0.16871 0.31499 -0.23513 0.02495 0.01089 12 6 C 1S -0.04868 -0.08271 0.05109 -0.00796 -0.00288 13 1PX 0.15371 -0.18296 -0.05390 -0.04025 0.47354 14 1PY 0.01377 0.00505 -0.42035 0.00598 0.02620 15 1PZ -0.24578 0.30413 0.14293 -0.00180 0.28386 16 7 H 1S 0.16875 -0.31507 -0.23527 -0.01781 0.01807 17 8 C 1S -0.04187 0.03544 -0.00259 -0.00777 -0.00133 18 1PX 0.01757 0.21579 0.08493 -0.02768 0.36025 19 1PY 0.49526 0.11194 0.32672 0.00543 -0.01972 20 1PZ -0.02876 -0.32802 -0.08993 -0.05590 0.24008 21 9 H 1S -0.15300 -0.28760 -0.20878 -0.02529 0.01393 22 10 H 1S 0.33675 0.11979 0.27385 0.00272 -0.01672 23 11 C 1S -0.00146 -0.00410 0.00352 -0.00241 0.01225 24 1PX 0.00370 0.03482 -0.02056 -0.42035 0.00778 25 1PY 0.00496 0.00264 -0.00467 0.00186 -0.03784 26 1PZ -0.00015 -0.01817 -0.03116 0.27368 -0.05684 27 12 H 1S -0.00469 -0.02947 0.00432 0.34663 -0.00005 28 13 H 1S -0.00055 0.02521 0.00115 -0.34868 0.02737 29 14 C 1S 0.00128 0.00421 0.00351 0.00220 0.01227 30 1PX -0.00454 -0.03427 -0.00767 0.42084 0.01101 31 1PY -0.00249 0.00319 0.00473 0.00162 0.03794 32 1PZ 0.00111 0.01804 -0.03944 -0.27199 -0.05880 33 15 H 1S -0.00305 -0.02484 0.01178 0.34828 0.02997 34 16 H 1S 0.00224 0.02945 -0.00632 -0.34659 -0.00267 16 17 18 19 20 O O V V V Eigenvalues -- -0.38750 -0.35091 0.01104 0.04679 0.07396 1 1 C 1S -0.00810 0.00088 -0.00060 0.00466 -0.00037 2 1PX 0.03129 -0.47358 0.46751 0.00970 0.35731 3 1PY -0.01786 -0.00247 0.00238 0.00205 0.00213 4 1PZ -0.00557 -0.30360 0.30080 0.01310 0.22936 5 2 H 1S -0.01820 0.00067 -0.00040 -0.00099 -0.00041 6 3 H 1S 0.01245 -0.00031 0.00097 -0.00065 0.00108 7 4 C 1S 0.00258 0.00001 0.00042 0.00016 0.00116 8 1PX 0.02867 -0.35678 -0.36767 -0.02499 -0.47513 9 1PY 0.01220 -0.00108 -0.00176 0.00070 -0.00095 10 1PZ 0.02848 -0.22841 -0.23555 -0.01627 -0.30461 11 5 H 1S -0.01052 -0.00082 0.00039 0.00103 -0.00141 12 6 C 1S 0.00268 -0.00012 0.00024 -0.00019 -0.00132 13 1PX 0.02902 0.35780 -0.36929 0.02510 0.47735 14 1PY -0.01208 0.00037 0.00004 0.00080 0.00103 15 1PZ 0.02785 0.22682 -0.23309 0.01608 0.30107 16 7 H 1S -0.01007 -0.00023 -0.00053 -0.00106 0.00013 17 8 C 1S -0.00806 -0.00046 -0.00019 -0.00456 0.00105 18 1PX 0.03068 0.47590 0.46994 -0.00981 -0.35840 19 1PY 0.01774 -0.00086 -0.00059 0.00191 0.00000 20 1PZ -0.00530 0.29998 0.29705 -0.01295 -0.22760 21 9 H 1S -0.01779 -0.00077 -0.00037 0.00093 0.00049 22 10 H 1S 0.01227 0.00009 0.00086 0.00063 -0.00127 23 11 C 1S 0.00088 -0.01342 0.00671 0.00031 0.00605 24 1PX 0.38516 -0.03708 0.01159 -0.38334 0.02360 25 1PY -0.00215 0.00926 -0.00705 0.00019 -0.00407 26 1PZ 0.58984 0.03101 -0.00021 -0.59317 0.02402 27 12 H 1S -0.00097 0.02568 0.00072 0.00059 -0.00279 28 13 H 1S 0.00210 -0.02822 -0.00305 -0.00096 -0.00292 29 14 C 1S 0.00084 0.01347 0.00671 -0.00033 -0.00600 30 1PX 0.38503 0.03728 0.01156 0.38333 -0.02354 31 1PY 0.00092 0.00937 0.00703 -0.00105 -0.00397 32 1PZ 0.58992 -0.03088 -0.00021 0.59320 -0.02406 33 15 H 1S 0.00201 0.02827 -0.00304 0.00099 0.00287 34 16 H 1S -0.00088 -0.02569 0.00073 -0.00059 0.00278 21 22 23 24 25 V V V V V Eigenvalues -- 0.16149 0.19006 0.20563 0.21364 0.21535 1 1 C 1S -0.01078 -0.09655 0.00394 -0.13903 0.03063 2 1PX -0.00373 -0.17233 -0.01262 0.02491 0.06839 3 1PY 0.14216 -0.02417 -0.01075 -0.17520 0.03537 4 1PZ 0.00286 0.26836 0.00064 -0.03798 -0.09299 5 2 H 1S -0.09146 -0.23746 -0.00123 0.23432 0.06960 6 3 H 1S 0.22330 0.08130 -0.00867 -0.06305 -0.00094 7 4 C 1S 0.27562 -0.02252 0.00690 0.37217 -0.05941 8 1PX -0.01371 -0.21907 -0.00345 0.10859 0.04948 9 1PY 0.58447 -0.01512 -0.00371 -0.02112 0.03628 10 1PZ 0.02020 0.34057 0.00460 -0.16791 -0.07900 11 5 H 1S 0.05689 0.40057 0.00015 -0.45721 -0.02042 12 6 C 1S -0.27560 -0.02257 0.00704 -0.37273 0.06006 13 1PX 0.01180 -0.21573 -0.00347 -0.10747 -0.04945 14 1PY 0.58447 0.01529 0.00374 -0.02143 0.03671 15 1PZ -0.02159 0.34284 0.00459 0.16810 0.07946 16 7 H 1S -0.05691 0.40069 0.00006 0.45734 0.02016 17 8 C 1S 0.01078 -0.09655 0.00390 0.13936 -0.03091 18 1PX 0.00322 -0.17117 -0.01266 -0.02379 -0.06790 19 1PY 0.14221 0.02423 0.01083 -0.17610 0.03647 20 1PZ -0.00325 0.26924 0.00072 0.03843 0.09360 21 9 H 1S 0.09148 -0.23758 -0.00123 -0.23465 -0.06920 22 10 H 1S -0.22333 0.08133 -0.00870 0.06368 0.00014 23 11 C 1S -0.00069 0.00048 -0.01226 -0.00174 0.05295 24 1PX -0.00009 -0.00188 0.36215 -0.00037 0.00636 25 1PY 0.00063 0.00005 0.01166 -0.01907 0.57274 26 1PZ 0.00127 0.00348 -0.23386 -0.00292 -0.00468 27 12 H 1S 0.00048 -0.00296 0.40622 -0.00835 0.26436 28 13 H 1S 0.00133 0.00358 -0.38524 -0.01020 0.25454 29 14 C 1S 0.00071 0.00045 -0.01227 0.00162 -0.05297 30 1PX 0.00011 -0.00195 0.36215 0.00041 -0.00603 31 1PY 0.00064 -0.00011 -0.01151 -0.01916 0.57272 32 1PZ -0.00125 0.00342 -0.23385 0.00278 0.00564 33 15 H 1S -0.00133 0.00361 -0.38522 0.01015 -0.25449 34 16 H 1S -0.00049 -0.00293 0.40621 0.00855 -0.26439 26 27 28 29 30 V V V V V Eigenvalues -- 0.21586 0.21613 0.23047 0.23257 0.23402 1 1 C 1S 0.15701 0.10640 0.43856 0.19636 0.10627 2 1PX 0.22441 0.04938 -0.07781 0.03935 0.17523 3 1PY 0.14429 0.45001 -0.05145 -0.37555 -0.14190 4 1PZ -0.35259 -0.08163 0.12131 -0.05760 -0.26985 5 2 H 1S 0.22175 -0.16972 -0.37970 0.04817 0.22328 6 3 H 1S -0.01107 0.34634 -0.33321 -0.46247 -0.21728 7 4 C 1S -0.26190 -0.25965 -0.05496 0.04578 -0.29534 8 1PX 0.17364 0.08475 0.07154 -0.06938 -0.05676 9 1PY 0.14829 0.16051 0.06654 0.23827 0.23864 10 1PZ -0.27342 -0.13281 -0.11193 0.10615 0.08606 11 5 H 1S -0.01745 0.10746 -0.03593 0.14976 0.33791 12 6 C 1S 0.26313 -0.25762 -0.05480 -0.04432 -0.29544 13 1PX -0.17311 0.08342 0.07056 0.06843 -0.05510 14 1PY 0.14915 -0.15963 -0.06712 0.23935 -0.23737 15 1PZ 0.27434 -0.13225 -0.11246 -0.10776 0.08666 16 7 H 1S 0.01675 0.10656 -0.03579 -0.15160 0.33719 17 8 C 1S -0.15745 0.10532 0.43921 -0.19592 0.10510 18 1PX -0.22242 0.04925 -0.07699 -0.03890 0.17269 19 1PY 0.14630 -0.44910 0.05231 -0.37596 0.14002 20 1PZ 0.35436 -0.07912 0.12171 0.06035 -0.27098 21 9 H 1S -0.22105 -0.17041 -0.37979 -0.05009 0.22309 22 10 H 1S 0.00959 0.34640 -0.33436 0.46266 -0.21490 23 11 C 1S -0.01783 -0.00381 0.02469 0.02381 -0.01408 24 1PX -0.00438 0.00824 0.00049 0.00570 -0.00108 25 1PY -0.15508 0.00377 -0.01868 0.01378 0.01067 26 1PZ 0.00028 -0.00412 0.00482 -0.00303 -0.00146 27 12 H 1S -0.07052 0.01309 -0.02537 -0.00510 0.01352 28 13 H 1S -0.06646 -0.00484 -0.01671 -0.01315 0.01181 29 14 C 1S 0.01778 -0.00394 0.02476 -0.02371 -0.01404 30 1PX 0.00415 0.00819 0.00049 -0.00566 -0.00110 31 1PY -0.15511 -0.00301 0.01867 0.01385 -0.01068 32 1PZ -0.00051 -0.00414 0.00474 0.00305 -0.00142 33 15 H 1S 0.06658 -0.00514 -0.01682 0.01305 0.01183 34 16 H 1S 0.07045 0.01276 -0.02538 0.00502 0.01346 31 32 33 34 V V V V Eigenvalues -- 0.23631 0.24367 0.24369 0.24551 1 1 C 1S -0.00454 -0.04256 0.01925 -0.35986 2 1PX 0.00923 0.01916 -0.00170 0.09058 3 1PY -0.01784 -0.01879 -0.00240 -0.08863 4 1PZ -0.00069 -0.01146 0.02312 -0.14305 5 2 H 1S 0.01036 0.04861 -0.03310 0.41838 6 3 H 1S -0.01587 0.00579 -0.01732 0.14284 7 4 C 1S 0.00192 -0.00036 0.00812 -0.01974 8 1PX -0.00805 -0.02027 0.00807 -0.15866 9 1PY 0.00838 0.00376 -0.00621 0.00381 10 1PZ 0.01133 0.03148 -0.00929 0.24760 11 5 H 1S 0.01098 0.02583 -0.01651 0.21110 12 6 C 1S -0.00185 0.00115 0.00818 0.01966 13 1PX 0.00796 0.02080 0.00697 0.15732 14 1PY 0.00844 0.00435 0.00580 0.00368 15 1PZ -0.01142 -0.03242 -0.00767 -0.24825 16 7 H 1S -0.01104 -0.02735 -0.01521 -0.21090 17 8 C 1S 0.00450 0.04427 0.01704 0.35953 18 1PX -0.00922 -0.01909 -0.00017 -0.08928 19 1PY -0.01794 -0.01853 0.00378 -0.08854 20 1PZ 0.00084 0.01381 0.02264 0.14357 21 9 H 1S -0.01045 -0.05168 -0.03040 -0.41788 22 10 H 1S 0.01600 -0.00740 -0.01755 -0.14266 23 11 C 1S -0.53879 -0.10345 -0.36752 0.02367 24 1PX 0.06877 -0.40758 0.00912 0.04433 25 1PY -0.20254 -0.00988 0.29827 0.00356 26 1PZ -0.04471 0.26202 -0.00523 -0.03389 27 12 H 1S 0.33565 -0.28274 0.36857 0.02433 28 13 H 1S 0.21927 0.41765 0.36028 -0.05849 29 14 C 1S 0.53883 0.06712 -0.37592 -0.02165 30 1PX -0.06888 0.40651 -0.03112 -0.04435 31 1PY -0.20254 -0.03875 -0.29591 0.00518 32 1PZ 0.04438 -0.26134 0.02000 0.03378 33 15 H 1S -0.21932 -0.38054 0.39957 0.05634 34 16 H 1S -0.33568 0.31733 0.33908 -0.02631 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12080 2 1PX -0.02823 1.03746 3 1PY -0.03618 -0.02825 1.10289 4 1PZ 0.04425 -0.02754 0.04513 1.06331 5 2 H 1S 0.55286 -0.40492 0.31712 0.62837 0.84513 6 3 H 1S 0.55677 0.03666 -0.80873 -0.05011 -0.00078 7 4 C 1S 0.32463 0.22094 0.30607 -0.34696 0.00440 8 1PX -0.22827 0.57582 -0.18472 0.60898 0.00848 9 1PY -0.27839 -0.17798 -0.10957 0.28375 0.01015 10 1PZ 0.35763 0.60866 0.29656 0.01485 -0.01391 11 5 H 1S -0.00895 -0.01338 -0.00386 0.02188 0.08889 12 6 C 1S -0.00330 0.00372 -0.02077 -0.00549 -0.02034 13 1PX 0.00579 0.00639 -0.00151 -0.00136 0.00042 14 1PY 0.01265 0.00674 0.03180 -0.01110 0.02746 15 1PZ -0.00933 -0.00170 0.00212 0.00744 -0.00054 16 7 H 1S 0.03978 0.02212 0.03291 -0.03382 0.00670 17 8 C 1S -0.01945 0.00404 -0.01246 -0.00681 0.00206 18 1PX 0.00457 -0.18931 0.00120 -0.10802 0.00019 19 1PY 0.01246 -0.00158 0.00438 0.00334 -0.01239 20 1PZ -0.00648 -0.10533 -0.00358 -0.08963 -0.00013 21 9 H 1S 0.00206 0.00038 0.01239 -0.00001 0.03339 22 10 H 1S 0.00669 -0.00282 0.00204 0.00416 -0.00271 23 11 C 1S -0.00767 0.00575 -0.00014 -0.00074 -0.00002 24 1PX -0.00544 -0.00512 0.00146 -0.00482 0.00529 25 1PY 0.00454 -0.00159 0.00019 0.00098 0.00107 26 1PZ 0.00334 -0.01069 0.00007 -0.00432 0.00872 27 12 H 1S 0.00076 -0.00164 0.00022 -0.00040 0.00228 28 13 H 1S 0.00612 -0.02147 0.00013 -0.01394 0.00911 29 14 C 1S -0.00077 -0.00180 -0.00085 -0.00218 0.00059 30 1PX -0.00408 -0.00029 -0.00156 -0.00584 0.00068 31 1PY -0.00053 -0.00268 -0.00010 -0.00182 -0.00129 32 1PZ -0.00496 0.00502 -0.00216 -0.00444 0.00020 33 15 H 1S 0.00019 -0.00080 0.00044 -0.00081 0.00146 34 16 H 1S -0.00063 0.00033 0.00050 0.00021 0.00019 6 7 8 9 10 6 3 H 1S 0.85258 7 4 C 1S -0.01507 1.10525 8 1PX 0.00675 0.03348 0.99961 9 1PY -0.00176 -0.01508 -0.01827 0.98069 10 1PZ -0.00869 -0.05283 -0.03124 0.02850 1.02900 11 5 H 1S -0.02247 0.56175 0.39799 -0.33160 -0.61826 12 6 C 1S 0.05296 0.26360 -0.01691 0.47549 0.02391 13 1PX -0.00411 -0.01519 0.20722 -0.01426 0.07923 14 1PY -0.07933 -0.47548 0.01733 -0.67124 -0.02279 15 1PZ 0.00655 0.02515 0.07875 0.02498 0.13321 16 7 H 1S -0.01331 -0.02343 0.00287 -0.02480 -0.00434 17 8 C 1S 0.00669 -0.00330 0.00585 -0.01265 -0.00930 18 1PX -0.00297 0.00345 0.00626 -0.00663 -0.00104 19 1PY -0.00204 0.02076 0.00124 0.03180 -0.00230 20 1PZ 0.00407 -0.00567 -0.00191 0.01116 0.00756 21 9 H 1S -0.00271 -0.02034 0.00045 -0.02746 -0.00051 22 10 H 1S 0.00712 0.05296 -0.00437 0.07934 0.00636 23 11 C 1S -0.00093 -0.00207 0.01153 0.00051 0.00676 24 1PX -0.00011 -0.00201 0.01212 0.00096 0.00741 25 1PY 0.00048 0.00154 -0.00979 -0.00029 -0.00562 26 1PZ 0.00129 0.00149 -0.00737 -0.00031 -0.00452 27 12 H 1S 0.00012 0.00064 -0.00248 -0.00021 -0.00113 28 13 H 1S 0.00638 0.00289 -0.00719 -0.00100 -0.00162 29 14 C 1S 0.00059 -0.00059 0.00090 -0.00033 0.00042 30 1PX 0.00085 -0.00059 0.00544 -0.00023 0.00405 31 1PY -0.00027 -0.00045 0.00272 -0.00024 0.00149 32 1PZ 0.00083 0.00017 0.00630 -0.00005 0.00461 33 15 H 1S 0.00036 0.00086 -0.00181 0.00105 -0.00039 34 16 H 1S -0.00045 -0.00006 0.00183 0.00027 0.00120 11 12 13 14 15 11 5 H 1S 0.86293 12 6 C 1S -0.02343 1.10525 13 1PX 0.00319 0.03309 0.99905 14 1PY 0.02480 0.01505 0.01813 0.98068 15 1PZ -0.00415 -0.05308 -0.03098 -0.02858 1.02956 16 7 H 1S -0.01268 0.56175 0.39292 0.33142 -0.62160 17 8 C 1S 0.03978 0.32463 -0.22685 0.27850 0.35845 18 1PX 0.02082 0.21959 0.58295 0.17958 0.60526 19 1PY -0.03292 -0.30618 0.18634 -0.10976 -0.29559 20 1PZ -0.03464 -0.34772 0.60561 -0.28280 0.00791 21 9 H 1S 0.00670 0.00440 0.00842 -0.01016 -0.01394 22 10 H 1S -0.01331 -0.01507 0.00672 0.00176 -0.00872 23 11 C 1S -0.00033 -0.00059 0.00089 0.00033 0.00040 24 1PX 0.00046 -0.00059 0.00546 0.00025 0.00400 25 1PY 0.00023 0.00045 -0.00274 -0.00025 -0.00148 26 1PZ 0.00029 0.00016 0.00635 0.00007 0.00457 27 12 H 1S -0.00022 -0.00006 0.00184 -0.00027 0.00119 28 13 H 1S 0.00184 0.00087 -0.00183 -0.00105 -0.00039 29 14 C 1S 0.00013 -0.00209 0.01159 -0.00049 0.00670 30 1PX -0.00023 -0.00202 0.01216 -0.00093 0.00733 31 1PY 0.00000 -0.00156 0.00984 -0.00026 0.00557 32 1PZ -0.00086 0.00151 -0.00740 0.00028 -0.00447 33 15 H 1S 0.00047 0.00292 -0.00728 0.00100 -0.00164 34 16 H 1S -0.00012 0.00064 -0.00249 0.00020 -0.00111 16 17 18 19 20 16 7 H 1S 0.86293 17 8 C 1S -0.00896 1.12079 18 1PX -0.01312 -0.02809 1.03676 19 1PY 0.00387 0.03620 0.02773 1.10285 20 1PZ 0.02204 0.04431 -0.02720 -0.04545 1.06404 21 9 H 1S 0.08889 0.55286 -0.39957 -0.31693 0.63190 22 10 H 1S -0.02247 0.55677 0.03381 0.80872 -0.05219 23 11 C 1S 0.00015 -0.00075 -0.00182 0.00084 -0.00213 24 1PX -0.00019 -0.00403 -0.00036 0.00152 -0.00573 25 1PY -0.00001 0.00055 0.00267 -0.00009 0.00180 26 1PZ -0.00085 -0.00488 0.00493 0.00211 -0.00438 27 12 H 1S -0.00013 -0.00063 0.00034 -0.00050 0.00021 28 13 H 1S 0.00047 0.00020 -0.00080 -0.00044 -0.00080 29 14 C 1S -0.00033 -0.00763 0.00573 0.00009 -0.00066 30 1PX 0.00047 -0.00541 -0.00514 -0.00153 -0.00468 31 1PY -0.00023 -0.00453 0.00160 0.00016 -0.00091 32 1PZ 0.00030 0.00335 -0.01074 -0.00007 -0.00429 33 15 H 1S 0.00188 0.00617 -0.02156 -0.00018 -0.01386 34 16 H 1S -0.00021 0.00076 -0.00165 -0.00022 -0.00041 21 22 23 24 25 21 9 H 1S 0.84517 22 10 H 1S -0.00078 0.85258 23 11 C 1S 0.00057 0.00058 1.11725 24 1PX 0.00063 0.00083 0.00196 1.09627 25 1PY 0.00127 0.00027 -0.06644 -0.00274 1.03318 26 1PZ 0.00016 0.00081 -0.00153 -0.06351 0.00196 27 12 H 1S 0.00019 -0.00045 0.55438 -0.58328 -0.42536 28 13 H 1S 0.00142 0.00036 0.55330 0.58387 -0.42156 29 14 C 1S -0.00005 -0.00096 0.32464 -0.00074 0.51249 30 1PX 0.00517 -0.00013 -0.00106 0.37782 -0.00126 31 1PY -0.00107 -0.00050 -0.51250 -0.00004 -0.61030 32 1PZ 0.00855 0.00133 -0.00001 0.40278 -0.00068 33 15 H 1S 0.00895 0.00644 -0.00362 -0.00881 -0.01481 34 16 H 1S 0.00225 0.00013 -0.00363 0.00993 -0.01769 26 27 28 29 30 26 1PZ 1.04192 27 12 H 1S 0.37737 0.85995 28 13 H 1S -0.37822 -0.00606 0.85181 29 14 C 1S 0.00081 -0.00363 -0.00362 1.11725 30 1PX 0.40275 0.00994 -0.00881 0.00200 1.09625 31 1PY -0.00180 0.01769 0.01480 0.06645 0.00281 32 1PZ 0.73892 -0.00738 0.00652 -0.00144 -0.06353 33 15 H 1S 0.00651 0.09098 -0.02603 0.55330 0.58417 34 16 H 1S -0.00741 -0.02597 0.09098 0.55438 -0.58300 31 32 33 34 31 1PY 1.03318 32 1PZ -0.00194 1.04187 33 15 H 1S 0.42179 -0.37750 0.85182 34 16 H 1S 0.42512 0.37807 -0.00606 0.85996 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12080 2 1PX 0.00000 1.03746 3 1PY 0.00000 0.00000 1.10289 4 1PZ 0.00000 0.00000 0.00000 1.06331 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84513 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 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 0.85258 7 4 C 1S 0.00000 1.10525 8 1PX 0.00000 0.00000 0.99961 9 1PY 0.00000 0.00000 0.00000 0.98069 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.02900 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 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 11 12 13 14 15 11 5 H 1S 0.86293 12 6 C 1S 0.00000 1.10525 13 1PX 0.00000 0.00000 0.99905 14 1PY 0.00000 0.00000 0.00000 0.98068 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.02956 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 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 16 17 18 19 20 16 7 H 1S 0.86293 17 8 C 1S 0.00000 1.12079 18 1PX 0.00000 0.00000 1.03676 19 1PY 0.00000 0.00000 0.00000 1.10285 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06404 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 0.84517 22 10 H 1S 0.00000 0.85258 23 11 C 1S 0.00000 0.00000 1.11725 24 1PX 0.00000 0.00000 0.00000 1.09627 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03318 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 1.04192 27 12 H 1S 0.00000 0.85995 28 13 H 1S 0.00000 0.00000 0.85181 29 14 C 1S 0.00000 0.00000 0.00000 1.11725 30 1PX 0.00000 0.00000 0.00000 0.00000 1.09625 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 1.03318 32 1PZ 0.00000 1.04187 33 15 H 1S 0.00000 0.00000 0.85182 34 16 H 1S 0.00000 0.00000 0.00000 0.85996 Gross orbital populations: 1 1 1 C 1S 1.12080 2 1PX 1.03746 3 1PY 1.10289 4 1PZ 1.06331 5 2 H 1S 0.84513 6 3 H 1S 0.85258 7 4 C 1S 1.10525 8 1PX 0.99961 9 1PY 0.98069 10 1PZ 1.02900 11 5 H 1S 0.86293 12 6 C 1S 1.10525 13 1PX 0.99905 14 1PY 0.98068 15 1PZ 1.02956 16 7 H 1S 0.86293 17 8 C 1S 1.12079 18 1PX 1.03676 19 1PY 1.10285 20 1PZ 1.06404 21 9 H 1S 0.84517 22 10 H 1S 0.85258 23 11 C 1S 1.11725 24 1PX 1.09627 25 1PY 1.03318 26 1PZ 1.04192 27 12 H 1S 0.85995 28 13 H 1S 0.85181 29 14 C 1S 1.11725 30 1PX 1.09625 31 1PY 1.03318 32 1PZ 1.04187 33 15 H 1S 0.85182 34 16 H 1S 0.85996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324460 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845131 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.852575 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114549 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862932 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114545 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.862933 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.324432 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845173 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852578 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288617 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859950 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 H 0.000000 0.000000 0.000000 0.000000 8 C 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 0.851811 0.000000 0.000000 0.000000 14 C 0.000000 4.288543 0.000000 0.000000 15 H 0.000000 0.000000 0.851817 0.000000 16 H 0.000000 0.000000 0.000000 0.859955 Mulliken charges: 1 1 C -0.324460 2 H 0.154869 3 H 0.147425 4 C -0.114549 5 H 0.137068 6 C -0.114545 7 H 0.137067 8 C -0.324432 9 H 0.154827 10 H 0.147422 11 C -0.288617 12 H 0.140050 13 H 0.148189 14 C -0.288543 15 H 0.148183 16 H 0.140045 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022167 4 C 0.022520 6 C 0.022522 8 C -0.022183 11 C -0.000377 14 C -0.000315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0818 Y= 0.0001 Z= -0.0481 Tot= 0.0949 N-N= 1.329672240268D+02 E-N=-2.239825391537D+02 KE=-2.079569619294D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035320 -1.031978 2 O -0.981817 -0.986467 3 O -0.940471 -0.934247 4 O -0.809426 -0.811147 5 O -0.752260 -0.773717 6 O -0.676066 -0.681789 7 O -0.620686 -0.599655 8 O -0.584405 -0.577317 9 O -0.550376 -0.498392 10 O -0.526688 -0.485386 11 O -0.520763 -0.505438 12 O -0.455671 -0.459177 13 O -0.439381 -0.442318 14 O -0.438292 -0.466735 15 O -0.436700 -0.417867 16 O -0.387496 -0.375511 17 O -0.350913 -0.350706 18 V 0.011037 -0.262945 19 V 0.046790 -0.239685 20 V 0.073961 -0.220878 21 V 0.161493 -0.180548 22 V 0.190059 -0.207062 23 V 0.205627 -0.232556 24 V 0.213644 -0.242722 25 V 0.215346 -0.156365 26 V 0.215857 -0.145937 27 V 0.216131 -0.181608 28 V 0.230466 -0.239183 29 V 0.232565 -0.194290 30 V 0.234019 -0.193594 31 V 0.236314 -0.217052 32 V 0.243669 -0.191270 33 V 0.243686 -0.218465 34 V 0.245512 -0.208692 Total kinetic energy from orbitals=-2.079569619294D+01 1|1| IMPERIAL COLLEGE-DESKTOP-GQF47D5|SP|RPM6|ZDO|C6H10|BHTTH|22-Mar-2 018|0||# pm6 geom=connectivity gfprint integral=grid=ultrafine pop=ful l||Title Card Required||0,1|C,0,0.853594,-1.504522,0.628139|H,0,0.2113 24,-1.117396,1.407365|H,0,0.884631,-2.583885,0.599891|C,0,1.541206,-0. 732935,-0.217503|H,0,2.174526,-1.183226,-0.988294|C,0,1.5378,0.735395, -0.219487|H,0,2.163959,1.186524,-0.99562|C,0,0.852449,1.506081,0.62881 1|H,0,0.217362,1.118114,1.413468|H,0,0.878452,2.585496,0.597609|C,0,-2 .283215,-0.665605,-0.424683|H,0,-3.089903,-1.264781,-0.026026|H,0,-1.4 70032,-1.258111,-0.825202|C,0,-2.284023,0.66176,-0.423521|H,0,-1.47151 8,1.255947,-0.822925|H,0,-3.09144,1.259254,-0.023817||Version=EM64W-G0 9RevD.01|State=1-A|HF=0.0713764|RMSD=5.255e-009|Dipole=0.0341465,0.000 0787,-0.0151021|PG=C01 [X(C6H10)]||@ I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 14:13:50 2018.