Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7820. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise1\TSpm6a_jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.94805 0.38961 0. H -1.78452 -0.16281 -0.91743 H -2.47535 -0.16632 0.76509 C -1.94815 1.77139 -0.00021 H -2.4754 2.32757 0.76471 H -1.7844 2.32357 -0.91774 C 0.76861 1.78617 -0.03106 H 1.35487 2.30351 -0.79005 C 0.76872 0.3751 -0.03107 H 1.35518 -0.14214 -0.78996 C -0.11201 2.4909 0.76371 H -0.2257 3.5613 0.65484 H -0.42792 2.12081 1.73409 C -0.11196 -0.32979 0.76352 H -0.42799 0.04008 1.73395 H -0.2252 -1.40026 0.65474 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948052 0.389610 0.000000 2 1 0 -1.784522 -0.162812 -0.917432 3 1 0 -2.475347 -0.166324 0.765089 4 6 0 -1.948154 1.771387 -0.000207 5 1 0 -2.475405 2.327565 0.764708 6 1 0 -1.784401 2.323569 -0.917737 7 6 0 0.768614 1.786166 -0.031061 8 1 0 1.354865 2.303506 -0.790047 9 6 0 0.768721 0.375096 -0.031067 10 1 0 1.355177 -0.142142 -0.789963 11 6 0 -0.112007 2.490904 0.763710 12 1 0 -0.225705 3.561304 0.654842 13 1 0 -0.427922 2.120811 1.734087 14 6 0 -0.111958 -0.329790 0.763521 15 1 0 -0.427990 0.040082 1.733949 16 1 0 -0.225199 -1.400262 0.654738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083325 0.000000 3 H 1.082804 1.818826 0.000000 4 C 1.381777 2.146905 2.149031 0.000000 5 H 2.149081 3.083649 2.493889 1.082785 0.000000 6 H 2.146909 2.486381 3.083647 1.083320 1.818825 7 C 3.054768 3.332067 3.869025 2.716983 3.383788 8 H 3.898260 3.994334 4.815499 3.437577 4.133861 9 C 2.716989 2.755728 3.383929 3.054831 3.869076 10 H 3.437750 3.142353 4.134209 3.898372 4.815580 11 C 2.893052 3.558898 3.556155 2.114878 2.369036 12 H 3.668098 4.332551 4.355256 2.568993 2.568138 13 H 2.883559 3.753112 3.218989 2.332590 2.274781 14 C 2.114649 2.377174 2.369036 2.893068 3.556321 15 H 2.332239 2.985158 2.274415 2.883680 3.219303 16 H 2.569153 2.536630 2.568647 3.668363 4.355711 6 7 8 9 10 6 H 0.000000 7 C 2.755518 0.000000 8 H 3.141926 1.089675 0.000000 9 C 3.331841 1.411070 2.153690 0.000000 10 H 3.994122 2.153685 2.445648 1.089674 0.000000 11 C 2.377429 1.379786 2.144992 2.425695 3.391085 12 H 2.536637 2.147149 2.483538 3.407532 4.278103 13 H 2.985518 2.158572 3.095636 2.755947 3.830304 14 C 3.558653 2.425703 3.391075 1.379793 2.144996 15 H 3.753079 2.756072 3.830433 2.158618 3.095646 16 H 4.332517 3.407537 4.278072 2.147115 2.483468 11 12 13 14 15 11 C 0.000000 12 H 1.081913 0.000000 13 H 1.085543 1.811265 0.000000 14 C 2.820694 3.894273 2.654671 0.000000 15 H 2.654758 3.688414 2.080729 1.085547 0.000000 16 H 3.894337 4.961566 3.688366 1.081928 1.811191 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456455 0.690945 -0.253948 2 1 0 1.292925 1.243367 -1.171380 3 1 0 1.983750 1.246879 0.511141 4 6 0 1.456557 -0.690832 -0.254155 5 1 0 1.983808 -1.247010 0.510760 6 1 0 1.292804 -1.243014 -1.171685 7 6 0 -1.260211 -0.705611 -0.285009 8 1 0 -1.846462 -1.222950 -1.043995 9 6 0 -1.260318 0.705459 -0.285015 10 1 0 -1.846774 1.222698 -1.043911 11 6 0 -0.379590 -1.410349 0.509762 12 1 0 -0.265893 -2.480749 0.400894 13 1 0 -0.063675 -1.040256 1.480139 14 6 0 -0.379639 1.410345 0.509573 15 1 0 -0.063607 1.040473 1.480001 16 1 0 -0.266397 2.480817 0.400790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990071 3.8661581 2.4555079 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.752301266788 1.305696363963 -0.479892254156 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 2.443274604252 2.349622728334 -2.213587479702 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 3.748744661604 2.356259131409 0.965916423127 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 2.752493388587 -1.305483742804 -0.480283427466 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 3.748853128189 -2.356508084434 0.965196437471 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 2.443044813283 -2.348956423621 -2.214163846172 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 -2.381454104741 -1.333410766130 -0.538589037570 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 -3.489308175844 -2.311041416312 -1.972864716264 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 18 - 21 -2.381655661810 1.333125088250 -0.538600375926 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -3.489896654871 2.310563521270 -1.972705979269 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -0.717321909324 -2.665172983243 0.963310490790 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 -0.502464315706 -4.687935887744 0.757579786155 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 -0.120328909244 -1.965798713642 2.797057266441 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -0.717413219309 2.665166181453 0.962953332551 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -0.120199458789 1.966209253080 2.796796484235 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -0.503418254023 4.688065042723 0.757383254637 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0462868569 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) = 0.112860225408 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 1.0054 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05765 -0.95267 -0.92622 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05765 -0.95267 -0.92622 -0.80597 -0.75185 1 1 C 1S 0.27707 0.50616 0.11932 -0.12803 -0.40898 2 1PX -0.04592 0.04484 -0.03283 -0.05740 -0.03693 3 1PY -0.06285 -0.14399 0.08519 0.08320 -0.27841 4 1PZ 0.01257 -0.00509 0.01094 0.06222 0.00314 5 2 H 1S 0.11893 0.19662 0.08206 -0.05941 -0.27194 6 3 H 1S 0.11324 0.21069 0.07932 -0.01901 -0.28968 7 4 C 1S 0.27705 0.50614 -0.11941 -0.12814 0.40898 8 1PX -0.04593 0.04481 0.03281 -0.05737 0.03691 9 1PY 0.06286 0.14401 0.08515 -0.08315 -0.27843 10 1PZ 0.01259 -0.00505 -0.01093 0.06220 -0.00320 11 5 H 1S 0.11323 0.21067 -0.07937 -0.01907 0.28970 12 6 H 1S 0.11892 0.19660 -0.08209 -0.05948 0.27194 13 7 C 1S 0.42076 -0.30410 -0.28781 -0.26955 -0.18326 14 1PX 0.08917 0.01586 -0.08312 0.14991 0.01605 15 1PY 0.06852 -0.06945 0.20465 -0.20396 0.12113 16 1PZ 0.05898 -0.01161 -0.06469 0.17736 -0.00868 17 8 H 1S 0.13872 -0.12367 -0.13518 -0.18301 -0.11916 18 9 C 1S 0.42076 -0.30406 0.28784 -0.26960 0.18320 19 1PX 0.08918 0.01586 0.08310 0.14989 -0.01602 20 1PY -0.06851 0.06947 0.20466 0.20396 0.12122 21 1PZ 0.05897 -0.01159 0.06468 0.17733 0.00872 22 10 H 1S 0.13872 -0.12365 0.13519 -0.18304 0.11912 23 11 C 1S 0.34934 -0.08934 -0.47057 0.36872 -0.04128 24 1PX -0.04145 0.11784 0.05600 0.05848 0.16480 25 1PY 0.09845 -0.03982 0.01111 -0.08494 -0.02309 26 1PZ -0.05784 0.03550 0.05756 0.12098 0.05073 27 12 H 1S 0.12145 -0.01630 -0.22680 0.21654 0.00738 28 13 H 1S 0.16154 -0.00772 -0.17525 0.23628 0.03404 29 14 C 1S 0.34935 -0.08924 0.47060 0.36867 0.04138 30 1PX -0.04145 0.11785 -0.05604 0.05849 -0.16483 31 1PY -0.09846 0.03983 0.01111 0.08496 -0.02305 32 1PZ -0.05781 0.03548 -0.05753 0.12100 -0.05071 33 15 H 1S 0.16154 -0.00767 0.17527 0.23628 -0.03403 34 16 H 1S 0.12145 -0.01628 0.22681 0.21652 -0.00728 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58827 -0.53048 -0.51234 1 1 C 1S 0.14386 -0.01043 -0.00308 -0.02079 -0.02204 2 1PX 0.03186 -0.00562 0.20010 -0.10986 0.11567 3 1PY 0.09366 -0.09569 0.04462 0.19108 0.56133 4 1PZ -0.04969 0.13640 0.42617 -0.22197 0.03011 5 2 H 1S 0.12476 -0.11923 -0.24206 0.19879 0.17002 6 3 H 1S 0.07767 0.02124 0.28214 -0.07449 0.25522 7 4 C 1S -0.14386 -0.01035 -0.00306 -0.02076 -0.02207 8 1PX -0.03181 -0.00559 0.20013 -0.10984 0.11573 9 1PY 0.09374 0.09559 -0.04473 -0.19104 -0.56132 10 1PZ 0.04976 0.13638 0.42615 -0.22206 0.03000 11 5 H 1S -0.07767 0.02127 0.28214 -0.07447 0.25525 12 6 H 1S -0.12482 -0.11914 -0.24206 0.19884 0.16996 13 7 C 1S -0.28058 -0.00133 0.02504 -0.01989 0.01975 14 1PX 0.07045 0.13024 -0.20770 -0.18638 0.14032 15 1PY 0.16667 0.29724 0.03796 0.28614 0.05510 16 1PZ 0.11740 0.23158 -0.13240 -0.16007 0.07076 17 8 H 1S -0.25961 -0.24388 0.13837 0.04714 -0.10217 18 9 C 1S 0.28058 -0.00138 0.02504 -0.01989 0.01982 19 1PX -0.07048 0.13031 -0.20772 -0.18637 0.14043 20 1PY 0.16657 -0.29724 -0.03799 -0.28616 -0.05507 21 1PZ -0.11735 0.23160 -0.13237 -0.16007 0.07086 22 10 H 1S 0.25956 -0.24392 0.13838 0.04716 -0.10222 23 11 C 1S 0.23979 -0.06013 -0.00925 -0.00422 -0.02880 24 1PX 0.14993 0.01555 0.08318 0.24097 -0.00982 25 1PY -0.11913 0.34624 -0.09880 -0.04813 0.04888 26 1PZ 0.25303 0.15533 0.15874 0.30670 -0.14807 27 12 H 1S 0.18738 -0.26315 0.05776 0.03525 -0.03378 28 13 H 1S 0.24395 0.14805 0.10458 0.23680 -0.10546 29 14 C 1S -0.23980 -0.06006 -0.00924 -0.00424 -0.02877 30 1PX -0.14991 0.01565 0.08316 0.24103 -0.00985 31 1PY -0.11925 -0.34617 0.09881 0.04820 -0.04925 32 1PZ -0.25297 0.15539 0.15881 0.30663 -0.14800 33 15 H 1S -0.24391 0.14809 0.10465 0.23677 -0.10533 34 16 H 1S -0.18744 -0.26308 0.05774 0.03524 -0.03406 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 1 1 C 1S -0.02231 -0.01005 0.00114 -0.00359 0.00036 2 1PX -0.00005 -0.30362 -0.11822 -0.16834 0.15857 3 1PY -0.00329 -0.03427 0.00196 0.10855 0.00091 4 1PZ -0.04560 0.18870 -0.27045 0.04938 0.37574 5 2 H 1S 0.02464 -0.09113 0.20009 0.03118 -0.27937 6 3 H 1S -0.03486 -0.02562 -0.20541 0.00891 0.28240 7 4 C 1S 0.02232 -0.01007 -0.00109 -0.00359 -0.00036 8 1PX 0.00045 -0.30292 0.12003 -0.16841 -0.15838 9 1PY -0.00371 0.03421 0.00176 -0.10859 0.00103 10 1PZ 0.04548 0.19028 0.26939 0.04898 -0.37573 11 5 H 1S 0.03509 -0.02442 0.20555 0.00868 -0.28234 12 6 H 1S -0.02445 -0.09226 -0.19962 0.03148 0.27936 13 7 C 1S 0.06370 -0.02288 0.06564 -0.04693 0.02033 14 1PX 0.14270 0.28407 -0.25195 0.04213 -0.14720 15 1PY 0.00399 0.18456 -0.02590 -0.38715 0.00556 16 1PZ 0.20141 -0.27678 -0.20596 -0.19839 -0.13752 17 8 H 1S -0.12691 -0.05370 0.27277 0.22260 0.16185 18 9 C 1S -0.06368 -0.02330 -0.06551 -0.04695 -0.02028 19 1PX -0.14288 0.28531 0.25043 0.04223 0.14726 20 1PY 0.00409 -0.18466 -0.02491 0.38716 0.00519 21 1PZ -0.20112 -0.27587 0.20741 -0.19828 0.13764 22 10 H 1S 0.12688 -0.05508 -0.27249 0.22243 -0.16209 23 11 C 1S 0.05072 0.00687 -0.05272 -0.00575 -0.01050 24 1PX -0.08753 0.31311 0.11304 0.07417 0.10602 25 1PY 0.48473 -0.04606 0.01145 0.32995 0.05674 26 1PZ 0.11766 -0.22550 0.29522 0.03756 0.23676 27 12 H 1S -0.34739 0.08459 -0.05397 -0.26975 -0.06243 28 13 H 1S 0.18671 -0.09059 0.20064 0.15865 0.18446 29 14 C 1S -0.05074 0.00715 0.05271 -0.00573 0.01051 30 1PX 0.08715 0.31255 -0.11477 0.07420 -0.10614 31 1PY 0.48472 0.04658 0.01119 -0.32987 0.05709 32 1PZ -0.11763 -0.22727 -0.29392 0.03722 -0.23682 33 15 H 1S -0.18671 -0.09185 -0.20012 0.15839 -0.18465 34 16 H 1S 0.34733 0.08515 0.05353 -0.26968 0.06274 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S 0.02516 -0.07527 -0.04529 -0.07015 -0.05848 2 1PX 0.22057 0.47616 0.21357 0.48746 0.34851 3 1PY 0.02221 -0.10004 -0.04205 -0.07026 -0.05625 4 1PZ -0.10992 -0.18513 -0.09057 -0.19704 -0.14640 5 2 H 1S 0.07555 -0.02392 -0.04279 0.03124 0.00193 6 3 H 1S 0.05213 -0.01038 -0.04858 0.04298 -0.00083 7 4 C 1S -0.02603 -0.07492 -0.04538 0.07000 0.05842 8 1PX -0.21528 0.47862 0.21457 -0.48706 -0.34841 9 1PY 0.02324 0.09987 0.04224 -0.07024 -0.05627 10 1PZ 0.10784 -0.18639 -0.09102 0.19689 0.14641 11 5 H 1S -0.05224 -0.00982 -0.04852 -0.04307 0.00081 12 6 H 1S -0.07574 -0.02307 -0.04269 -0.03128 -0.00193 13 7 C 1S 0.00044 -0.00636 0.00425 0.01675 -0.05364 14 1PX 0.20854 0.34055 -0.22862 -0.34377 0.30370 15 1PY 0.03537 0.02161 -0.04732 -0.00933 0.00292 16 1PZ -0.25584 -0.29517 0.20883 0.29268 -0.29857 17 8 H 1S 0.05376 0.00634 0.03355 -0.01094 0.00103 18 9 C 1S -0.00051 -0.00635 0.00426 -0.01675 0.05365 19 1PX -0.20464 0.34281 -0.22919 0.34329 -0.30367 20 1PY 0.03515 -0.02196 0.04731 -0.00920 0.00289 21 1PZ 0.25250 -0.29811 0.20936 -0.29234 0.29867 22 10 H 1S -0.05365 0.00699 0.03351 0.01099 -0.00099 23 11 C 1S 0.05771 0.04416 0.08124 -0.01812 -0.04920 24 1PX 0.46818 0.03263 0.47979 0.03070 -0.34786 25 1PY 0.16022 0.03739 0.14467 -0.00627 -0.09817 26 1PZ -0.26431 0.04396 -0.28376 -0.02184 0.17998 27 12 H 1S -0.04134 -0.00851 -0.00708 -0.00186 -0.02128 28 13 H 1S 0.00717 0.09699 -0.01192 -0.07273 0.01730 29 14 C 1S -0.05729 0.04480 0.08129 0.01830 0.04927 30 1PX -0.46773 0.03789 0.47975 -0.02976 0.34800 31 1PY 0.15963 -0.03918 -0.14451 -0.00658 -0.09809 32 1PZ 0.26484 0.04108 -0.28380 0.02128 -0.18005 33 15 H 1S -0.00604 0.09714 -0.01207 0.07276 -0.01730 34 16 H 1S 0.04123 -0.00900 -0.00714 0.00183 0.02122 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S -0.01090 0.00310 -0.20498 -0.02620 -0.01628 2 1PX 0.00020 -0.01142 0.06913 -0.17170 0.00052 3 1PY 0.02360 0.00189 0.62764 -0.01757 -0.01634 4 1PZ -0.00048 -0.00454 -0.02348 -0.39951 0.04792 5 2 H 1S -0.00328 -0.00750 -0.16448 -0.36665 0.06366 6 3 H 1S -0.00906 0.00536 -0.16796 0.41149 -0.02807 7 4 C 1S 0.01090 0.00309 0.20533 -0.02377 -0.01622 8 1PX -0.00021 -0.01143 -0.06714 -0.17253 0.00061 9 1PY 0.02360 -0.00184 0.62733 0.02510 0.01614 10 1PZ 0.00049 -0.00454 0.02840 -0.39909 0.04791 11 5 H 1S 0.00906 0.00540 0.16302 0.41338 -0.02821 12 6 H 1S 0.00328 -0.00747 0.16877 -0.36462 0.06353 13 7 C 1S 0.14338 0.07217 -0.00632 0.02420 0.24197 14 1PX -0.05717 0.29671 -0.00665 0.00120 0.07236 15 1PY 0.56919 -0.06228 -0.03693 -0.01755 -0.15081 16 1PZ -0.04735 0.29523 0.00629 0.00467 0.06974 17 8 H 1S 0.11080 0.31076 -0.01447 -0.02095 -0.16608 18 9 C 1S -0.14334 0.07215 0.00611 0.02423 0.24198 19 1PX 0.05712 0.29677 0.00662 0.00122 0.07215 20 1PY 0.56922 0.06232 -0.03710 0.01707 0.15060 21 1PZ 0.04734 0.29512 -0.00638 0.00457 0.06956 22 10 H 1S -0.11082 0.31075 0.01461 -0.02077 -0.16621 23 11 C 1S 0.03958 -0.14408 -0.02910 -0.01897 -0.14540 24 1PX -0.13000 0.22029 0.00101 0.00926 0.10936 25 1PY 0.22593 -0.08931 0.00208 -0.04015 -0.40390 26 1PZ -0.02701 0.31183 -0.00546 -0.01836 -0.07974 27 12 H 1S 0.24690 0.04556 0.02666 -0.02818 -0.29809 28 13 H 1S -0.07521 -0.20580 0.01940 0.03889 0.28590 29 14 C 1S -0.03959 -0.14407 0.02938 -0.01858 -0.14535 30 1PX 0.12995 0.22029 -0.00112 0.00919 0.10907 31 1PY 0.22604 0.08937 0.00176 0.04019 0.40404 32 1PZ 0.02699 0.31177 0.00567 -0.01839 -0.08013 33 15 H 1S 0.07525 -0.20578 -0.01984 0.03872 0.28627 34 16 H 1S -0.24697 0.04556 -0.02651 -0.02854 -0.29826 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22491 0.22901 0.23495 0.23825 1 1 C 1S -0.00711 -0.08913 0.09926 0.47082 -0.02694 2 1PX -0.01921 -0.03852 0.02246 0.13192 0.00492 3 1PY 0.00765 0.02387 0.06787 -0.03102 0.04030 4 1PZ 0.00271 -0.01455 -0.01960 0.06229 0.02908 5 2 H 1S 0.00434 0.03601 -0.10359 -0.25314 0.01889 6 3 H 1S 0.00314 0.07175 -0.07817 -0.40772 -0.02309 7 4 C 1S 0.00714 0.08914 0.09925 -0.47071 0.02699 8 1PX 0.01918 0.03851 0.02248 -0.13184 -0.00492 9 1PY 0.00763 0.02386 -0.06803 -0.03109 0.04026 10 1PZ -0.00278 0.01456 -0.01960 -0.06234 -0.02910 11 5 H 1S -0.00311 -0.07175 -0.07827 0.40762 0.02305 12 6 H 1S -0.00443 -0.03602 -0.10364 0.25300 -0.01897 13 7 C 1S -0.35226 -0.34027 -0.00615 -0.07370 0.15162 14 1PX -0.24858 0.13167 -0.05829 0.04263 0.07859 15 1PY 0.03108 -0.05531 0.03320 0.00478 0.28435 16 1PZ -0.17388 0.15563 -0.08049 0.07045 0.10156 17 8 H 1S 0.04827 0.39979 -0.05182 0.11429 0.11003 18 9 C 1S 0.35244 0.34004 -0.00634 0.07391 -0.15124 19 1PX 0.24866 -0.13174 -0.05825 -0.04269 -0.07870 20 1PY 0.03123 -0.05550 -0.03313 0.00493 0.28464 21 1PZ 0.17390 -0.15566 -0.08044 -0.07053 -0.10164 22 10 H 1S -0.04838 -0.39961 -0.05166 -0.11457 -0.11047 23 11 C 1S 0.21337 0.16694 0.39963 -0.00826 0.18650 24 1PX -0.23199 0.01946 0.04598 0.01081 0.05093 25 1PY 0.03862 0.11589 -0.14278 0.01526 -0.36971 26 1PZ -0.34133 0.15130 0.14476 -0.01110 -0.00773 27 12 H 1S -0.14864 0.00142 -0.38452 0.00001 -0.43413 28 13 H 1S 0.20141 -0.31434 -0.32114 -0.00314 -0.02467 29 14 C 1S -0.21347 -0.16668 0.39961 0.00823 -0.18673 30 1PX 0.23216 -0.01956 0.04586 -0.01074 -0.05066 31 1PY 0.03898 0.11570 0.14269 0.01526 -0.36981 32 1PZ 0.34124 -0.15127 0.14482 0.01122 0.00789 33 15 H 1S -0.20122 0.31408 -0.32120 0.00308 0.02466 34 16 H 1S 0.14842 -0.00142 -0.38440 0.00001 0.43435 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24927 1 1 C 1S -0.04510 0.10672 -0.35935 0.06485 2 1PX -0.00377 -0.16404 -0.05187 -0.01032 3 1PY -0.03332 -0.00575 -0.27288 0.01625 4 1PZ 0.00750 -0.45107 0.04846 0.00118 5 2 H 1S 0.04572 -0.42545 0.37513 -0.05672 6 3 H 1S 0.04084 0.27181 0.33068 -0.05609 7 4 C 1S -0.04539 -0.10830 -0.35899 -0.06477 8 1PX -0.00382 0.16388 -0.05256 0.01034 9 1PY 0.03336 -0.00466 0.27294 0.01620 10 1PZ 0.00747 0.45133 0.04651 -0.00118 11 5 H 1S 0.04111 -0.27041 0.33201 0.05601 12 6 H 1S 0.04591 0.42717 0.37334 0.05665 13 7 C 1S -0.29809 0.01272 0.01766 0.06279 14 1PX 0.06809 0.01019 -0.03861 -0.19800 15 1PY 0.24360 0.02363 -0.01509 -0.05207 16 1PZ 0.12822 0.01388 -0.02877 -0.26124 17 8 H 1S 0.39638 0.01074 -0.05152 -0.28376 18 9 C 1S -0.29828 -0.01260 0.01771 -0.06281 19 1PX 0.06809 -0.01037 -0.03852 0.19803 20 1PY -0.24329 0.02372 0.01501 -0.05204 21 1PZ 0.12812 -0.01401 -0.02864 0.26122 22 10 H 1S 0.39631 -0.01101 -0.05143 0.28377 23 11 C 1S 0.09252 -0.00094 0.10179 0.31163 24 1PX -0.12663 0.00475 0.04626 0.02358 25 1PY -0.14342 -0.02432 0.01141 0.08966 26 1PZ -0.22872 -0.01025 0.05707 0.17358 27 12 H 1S -0.19942 -0.02447 -0.06157 -0.10415 28 13 H 1S 0.17200 0.01564 -0.12860 -0.38437 29 14 C 1S 0.09234 0.00135 0.10169 -0.31167 30 1PX -0.12677 -0.00453 0.04630 -0.02359 31 1PY 0.14299 -0.02437 -0.01131 0.08957 32 1PZ -0.22865 0.01052 0.05705 -0.17361 33 15 H 1S 0.17197 -0.01619 -0.12849 0.38438 34 16 H 1S -0.19896 0.02424 -0.06159 0.10423 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.01111 1.02283 3 1PY 0.05838 0.00967 1.02275 4 1PZ -0.00607 0.03900 -0.00817 1.11573 5 2 H 1S 0.55446 -0.14422 0.39664 -0.69506 0.85613 6 3 H 1S 0.55472 0.38369 0.39849 0.59535 -0.01060 7 4 C 1S 0.30556 -0.07389 -0.49434 0.03015 -0.00745 8 1PX -0.07401 0.66184 -0.05167 -0.22467 0.01685 9 1PY 0.49431 0.05184 -0.64642 -0.02022 -0.01203 10 1PZ 0.03033 -0.22470 0.01996 0.19346 0.00264 11 5 H 1S -0.00971 0.01900 0.01501 -0.01895 0.07691 12 6 H 1S -0.00744 0.01682 0.01203 0.00266 -0.02616 13 7 C 1S -0.00625 0.01331 -0.00012 -0.00548 0.00161 14 1PX -0.03931 0.21612 -0.02928 -0.08621 0.00247 15 1PY -0.00579 0.02319 -0.00577 -0.01108 -0.00098 16 1PZ 0.02948 -0.17252 0.02460 0.06736 -0.00103 17 8 H 1S 0.00346 -0.00329 0.00007 0.00160 0.00308 18 9 C 1S -0.00181 0.00221 -0.00068 0.00571 0.00072 19 1PX -0.02102 -0.00768 -0.02389 -0.00271 -0.02825 20 1PY 0.00429 -0.00048 0.00598 0.00784 0.00429 21 1PZ 0.02369 0.01320 0.02097 0.00324 0.02081 22 10 H 1S 0.00420 -0.02529 0.00142 0.00859 0.00669 23 11 C 1S -0.00427 0.03245 -0.00092 -0.01398 0.00882 24 1PX 0.00869 0.00867 0.02250 -0.00304 0.03341 25 1PY -0.00408 0.00738 0.01017 -0.00282 0.01341 26 1PZ -0.01256 0.01817 -0.01455 -0.00978 -0.01843 27 12 H 1S 0.00903 0.00543 -0.01366 -0.00214 -0.00233 28 13 H 1S -0.00850 0.05382 -0.00733 -0.01922 0.00253 29 14 C 1S 0.01372 -0.13454 0.01942 0.04800 0.00668 30 1PX 0.10898 -0.39974 0.08574 0.17367 0.01392 31 1PY -0.04822 0.14898 -0.01729 -0.05788 -0.00272 32 1PZ -0.06673 0.22204 -0.04991 -0.09426 -0.01081 33 15 H 1S 0.00532 -0.02228 -0.00135 0.01239 0.00103 34 16 H 1S -0.00498 0.00258 0.00105 -0.00025 0.00619 6 7 8 9 10 6 3 H 1S 0.86255 7 4 C 1S -0.00971 1.11902 8 1PX 0.01901 0.01114 1.02287 9 1PY -0.01500 -0.05838 -0.00965 1.02276 10 1PZ -0.01896 -0.00609 0.03900 0.00814 1.11572 11 5 H 1S -0.02605 0.55475 0.38369 -0.39866 0.59522 12 6 H 1S 0.07692 0.55447 -0.14436 -0.39646 -0.69514 13 7 C 1S 0.00204 -0.00181 0.00220 0.00068 0.00572 14 1PX 0.00864 -0.02101 -0.00770 0.02388 -0.00273 15 1PY 0.00212 -0.00429 0.00048 0.00599 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1S 0.86254 12 6 H 1S -0.01060 0.85613 13 7 C 1S 0.00801 0.00072 1.10056 14 1PX -0.03162 -0.02821 -0.05277 1.00957 15 1PY -0.00794 -0.00428 -0.02899 0.02693 0.99309 16 1PZ 0.03352 0.02077 -0.03462 0.00524 0.02305 17 8 H 1S 0.00015 0.00670 0.56720 -0.42557 -0.38010 18 9 C 1S 0.00203 0.00161 0.28492 -0.01659 0.48758 19 1PX 0.00863 0.00247 -0.01650 0.36967 -0.01349 20 1PY -0.00212 0.00098 -0.48758 0.01365 -0.64802 21 1PZ -0.00718 -0.00103 0.03088 -0.24243 0.01652 22 10 H 1S 0.00247 0.00308 -0.01954 0.00765 -0.01994 23 11 C 1S -0.00043 0.00667 0.29853 0.36407 -0.23885 24 1PX 0.02493 0.01390 -0.33400 0.19638 0.30660 25 1PY 0.00040 0.00272 0.25612 0.34414 -0.06654 26 1PZ -0.01255 -0.01079 -0.27034 -0.51670 0.18074 27 12 H 1S 0.00681 0.00619 -0.01343 -0.01603 0.00252 28 13 H 1S 0.00612 0.00105 0.00167 -0.02991 0.00607 29 14 C 1S 0.00897 0.00881 -0.00276 0.00708 -0.00748 30 1PX 0.03439 0.03338 0.00240 0.00222 0.02565 31 1PY -0.01417 -0.01339 0.01311 -0.01876 0.01554 32 1PZ -0.02081 -0.01841 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0.00971 -0.01274 -0.01343 -0.01605 -0.00251 21 22 23 24 25 21 1PZ 1.05070 22 10 H 1S -0.56401 0.86250 23 11 C 1S -0.01581 0.03983 1.12398 24 1PX 0.02078 -0.05910 0.03117 0.98520 25 1PY -0.00114 0.02669 -0.03050 0.00293 1.08813 26 1PZ -0.01488 -0.02002 0.03546 0.02439 0.04793 27 12 H 1S 0.00971 -0.01274 0.55288 0.07279 -0.80672 28 13 H 1S -0.03438 0.00759 0.55218 0.24700 0.30657 29 14 C 1S 0.25166 -0.01270 -0.03374 -0.04139 -0.02946 30 1PX -0.62769 0.01419 -0.04135 -0.22929 -0.07222 31 1PY -0.12782 0.00702 0.02943 0.07217 0.02693 32 1PZ 0.07719 0.02010 0.01850 0.12803 0.04460 33 15 H 1S 0.00067 0.07758 0.00452 0.00086 0.01640 34 16 H 1S -0.00265 -0.01992 0.01342 0.01323 0.00996 26 27 28 29 30 26 1PZ 1.07115 27 12 H 1S -0.10562 0.86534 28 13 H 1S 0.70761 -0.00635 0.85079 29 14 C 1S 0.01853 0.01342 0.00452 1.12397 30 1PX 0.12798 0.01321 0.00085 0.03118 0.98520 31 1PY -0.04456 -0.00995 -0.01640 0.03049 -0.00294 32 1PZ -0.11515 -0.00218 0.00243 0.03543 0.02439 33 15 H 1S 0.00241 0.00060 0.04881 0.55217 0.24708 34 16 H 1S -0.00219 0.00219 0.00059 0.55286 0.07252 31 32 33 34 31 1PY 1.08812 32 1PZ -0.04793 1.07117 33 15 H 1S -0.30644 0.70764 0.85079 34 16 H 1S 0.80676 -0.10562 -0.00633 0.86534 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.00000 1.02283 3 1PY 0.00000 0.00000 1.02275 4 1PZ 0.00000 0.00000 0.00000 1.11573 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85613 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 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 0.86255 7 4 C 1S 0.00000 1.11902 8 1PX 0.00000 0.00000 1.02287 9 1PY 0.00000 0.00000 0.00000 1.02276 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11572 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 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 0.86254 12 6 H 1S 0.00000 0.85613 13 7 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00957 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99309 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 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 1PZ 1.05068 17 8 H 1S 0.00000 0.86250 18 9 C 1S 0.00000 0.00000 1.10056 19 1PX 0.00000 0.00000 0.00000 1.00956 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99308 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 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 1PZ 1.05070 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.12398 24 1PX 0.00000 0.00000 0.00000 0.98520 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08813 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 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 1.07115 27 12 H 1S 0.00000 0.86534 28 13 H 1S 0.00000 0.00000 0.85079 29 14 C 1S 0.00000 0.00000 0.00000 1.12397 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98520 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 1.08812 32 1PZ 0.00000 1.07117 33 15 H 1S 0.00000 0.00000 0.85079 34 16 H 1S 0.00000 0.00000 0.00000 0.86534 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02283 3 1PY 1.02275 4 1PZ 1.11573 5 2 H 1S 0.85613 6 3 H 1S 0.86255 7 4 C 1S 1.11902 8 1PX 1.02287 9 1PY 1.02276 10 1PZ 1.11572 11 5 H 1S 0.86254 12 6 H 1S 0.85613 13 7 C 1S 1.10056 14 1PX 1.00957 15 1PY 0.99309 16 1PZ 1.05068 17 8 H 1S 0.86250 18 9 C 1S 1.10056 19 1PX 1.00956 20 1PY 0.99308 21 1PZ 1.05070 22 10 H 1S 0.86250 23 11 C 1S 1.12398 24 1PX 0.98520 25 1PY 1.08813 26 1PZ 1.07115 27 12 H 1S 0.86534 28 13 H 1S 0.85079 29 14 C 1S 1.12397 30 1PX 0.98520 31 1PY 1.08812 32 1PZ 1.07117 33 15 H 1S 0.85079 34 16 H 1S 0.86534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280318 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856132 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862554 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280363 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862544 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856135 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153892 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862497 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153896 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862498 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268453 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865335 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850791 0.000000 0.000000 0.000000 14 C 0.000000 4.268459 0.000000 0.000000 15 H 0.000000 0.000000 0.850790 0.000000 16 H 0.000000 0.000000 0.000000 0.865342 Mulliken charges: 1 1 C -0.280318 2 H 0.143868 3 H 0.137446 4 C -0.280363 5 H 0.137456 6 H 0.143865 7 C -0.153892 8 H 0.137503 9 C -0.153896 10 H 0.137502 11 C -0.268453 12 H 0.134665 13 H 0.149209 14 C -0.268459 15 H 0.149210 16 H 0.134658 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000996 4 C 0.000959 7 C -0.016388 9 C -0.016395 11 C 0.015420 14 C 0.015408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5314 Y= 0.0001 Z= 0.1480 Tot= 0.5516 N-N= 1.440462868569D+02 E-N=-2.461425063138D+02 KE=-2.102703704348D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057655 -1.075201 2 O -0.952667 -0.971430 3 O -0.926222 -0.941265 4 O -0.805969 -0.818324 5 O -0.751852 -0.777572 6 O -0.656493 -0.680199 7 O -0.619262 -0.613087 8 O -0.588270 -0.586496 9 O -0.530482 -0.499581 10 O -0.512336 -0.489799 11 O -0.501752 -0.505160 12 O -0.462267 -0.453800 13 O -0.461059 -0.480600 14 O -0.440236 -0.447723 15 O -0.429251 -0.457699 16 O -0.327546 -0.360853 17 O -0.325335 -0.354728 18 V 0.017307 -0.260074 19 V 0.030671 -0.254557 20 V 0.098257 -0.218325 21 V 0.184949 -0.168040 22 V 0.193652 -0.188127 23 V 0.209692 -0.151712 24 V 0.210101 -0.237055 25 V 0.216287 -0.211616 26 V 0.218222 -0.178905 27 V 0.224914 -0.243689 28 V 0.229011 -0.244547 29 V 0.234951 -0.245867 30 V 0.238250 -0.189009 31 V 0.239727 -0.207082 32 V 0.244457 -0.201741 33 V 0.244615 -0.228604 34 V 0.249273 -0.209646 Total kinetic energy from orbitals=-2.102703704348D+01 1|1| IMPERIAL COLLEGE-CHWS-294|SP|RPM6|ZDO|C6H10|JH6215|12-Dec-2017|0| |# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Tit le Card Required||0,1|C,0,-1.94805188,0.38961038,0.|H,0,-1.78452188,-0 .16281162,-0.917432|H,0,-2.47534688,-0.16632362,0.765089|C,0,-1.948153 88,1.77138738,-0.000207|H,0,-2.47540488,2.32756538,0.764708|H,0,-1.784 40088,2.32356938,-0.917737|C,0,0.76861412,1.78616638,-0.031061|H,0,1.3 5486512,2.30350638,-0.790047|C,0,0.76872112,0.37509638,-0.031067|H,0,1 .35517712,-0.14214162,-0.789963|C,0,-0.11200688,2.49090438,0.76371|H,0 ,-0.22570488,3.56130438,0.654842|H,0,-0.42792188,2.12081138,1.734087|C ,0,-0.11195788,-0.32978962,0.763521|H,0,-0.42798988,0.04008238,1.73394 9|H,0,-0.22519888,-1.40026162,0.654738||Version=EM64W-G09RevD.01|State =1-A|HF=0.1128602|RMSD=7.867e-009|Dipole=-0.209064,-0.0000509,0.058210 4|PG=C01 [X(C6H10)]||@ REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 15:28:59 2017.