Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7460. 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 10-Dec-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\E xercise1\E_Molecule_PM6_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.45801 -0.6873 -0.25403 H 1.29556 -1.23991 -1.17152 H 1.98703 -1.24212 0.51072 C 1.45485 0.69446 -0.25399 H 1.98075 1.25175 0.51104 H 1.29026 1.24641 -1.17157 C -0.37556 -1.41102 0.50984 H -0.25913 -2.48117 0.40127 H -0.0611 -1.04002 1.48034 C -1.25815 -0.70888 -0.28503 H -1.8429 -1.22792 -1.04401 C -1.26216 0.70223 -0.2852 H -1.84969 1.21775 -1.04444 C -0.38374 1.40956 0.50964 H -0.06733 1.04063 1.48032 H -0.27287 2.48023 0.40046 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458007 -0.687297 -0.254030 2 1 0 1.295564 -1.239907 -1.171515 3 1 0 1.987026 -1.242121 0.510720 4 6 0 1.454847 0.694455 -0.253991 5 1 0 1.980745 1.251751 0.511037 6 1 0 1.290257 1.246414 -1.171568 7 6 0 -0.375559 -1.411015 0.509841 8 1 0 -0.259130 -2.481173 0.401270 9 1 0 -0.061097 -1.040017 1.480341 10 6 0 -1.258153 -0.708879 -0.285032 11 1 0 -1.842899 -1.227919 -1.044010 12 6 0 -1.262163 0.702233 -0.285196 13 1 0 -1.849687 1.217748 -1.044438 14 6 0 -0.383741 1.409563 0.509638 15 1 0 -0.067330 1.040629 1.480321 16 1 0 -0.272874 2.480226 0.400461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083302 0.000000 3 H 1.082836 1.818802 0.000000 4 C 1.381756 2.146853 2.149029 0.000000 5 H 2.149067 3.083636 2.493880 1.082781 0.000000 6 H 2.146917 2.486327 3.083567 1.083373 1.818780 7 C 2.114056 2.376739 2.368614 2.892547 3.555628 8 H 2.568262 2.536034 2.567576 3.667656 4.354746 9 H 2.332409 2.985436 2.275043 2.883468 3.218830 10 C 2.716423 2.754871 3.383601 3.054616 3.868883 11 H 3.436906 3.141075 4.133487 3.898048 4.815308 12 C 3.054683 3.331582 3.869267 2.717200 3.384141 13 H 3.898048 3.993597 4.815583 3.437817 4.134352 14 C 2.893449 3.558937 3.556960 2.115399 2.369747 15 H 2.884502 3.753739 3.220474 2.333388 2.275675 16 H 3.668448 4.332493 4.356050 2.569495 2.569081 6 7 8 9 10 6 H 0.000000 7 C 3.558653 0.000000 8 H 4.332358 1.081934 0.000000 9 H 3.753205 1.085540 1.811227 0.000000 10 C 3.332193 1.379779 2.147110 2.158503 0.000000 11 H 3.994404 2.145009 2.483506 3.095557 1.089669 12 C 2.756200 2.425689 3.407548 2.755924 1.411118 13 H 3.142647 3.391052 4.278079 3.830283 2.153718 14 C 2.378096 2.820590 3.894239 2.654582 2.425674 15 H 2.986286 2.654693 3.688391 2.080655 2.755959 16 H 2.537114 3.894132 4.961418 3.688238 3.407501 11 12 13 14 15 11 H 0.000000 12 C 2.153727 0.000000 13 H 2.445676 1.089674 0.000000 14 C 3.391058 1.379747 2.144981 0.000000 15 H 3.830301 2.158515 3.095574 1.085566 0.000000 16 H 4.278062 2.147109 2.483530 1.081911 1.811294 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 -1.458007 0.687297 -0.254030 2 1 0 -1.295564 1.239907 -1.171515 3 1 0 -1.987026 1.242121 0.510720 4 6 0 -1.454847 -0.694455 -0.253991 5 1 0 -1.980745 -1.251751 0.511037 6 1 0 -1.290257 -1.246414 -1.171568 7 6 0 0.375559 1.411015 0.509841 8 1 0 0.259130 2.481173 0.401270 9 1 0 0.061097 1.040017 1.480341 10 6 0 1.258153 0.708879 -0.285032 11 1 0 1.842899 1.227919 -1.044010 12 6 0 1.262163 -0.702233 -0.285196 13 1 0 1.849687 -1.217748 -1.044438 14 6 0 0.383741 -1.409563 0.509638 15 1 0 0.067330 -1.040629 1.480321 16 1 0 0.272874 -2.480226 0.400461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989587 3.8663540 2.4556997 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.755233926044 1.298802478813 -0.480047088456 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 -2.448261239888 2.343084065340 -2.213842469487 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 -3.754935051570 2.347267798818 0.965120971668 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 -2.749262151306 -1.312330384205 -0.479973389137 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 -3.743065248276 -2.365467290563 0.965720014852 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 -2.438232031160 -2.355381702180 -2.213942624972 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 0.709703534739 2.666431614939 0.963459902398 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 0.489684424812 4.688737133620 0.758290446424 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 18 - 18 0.115456540021 1.965346944435 2.797439114363 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 19 - 22 2.377564603303 1.339587020301 -0.538632378028 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 23 - 23 3.482574310391 2.320430573947 -1.972892938913 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 24 - 27 2.385142650358 -1.327028201831 -0.538942293113 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 28 - 28 3.495402196455 -2.301210267109 -1.973701741698 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 0.725165764195 -2.663688340081 0.963076287993 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 0.127235564639 -1.966504173965 2.797401319840 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 0.515657683109 -4.686948209964 0.756761657983 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 144.0469623015 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) = 0.112860251764 A.U. after 14 cycles NFock= 13 Conv=0.44D-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 -0.95266 -0.92622 -0.80596 -0.75183 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32532 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05765 -0.95266 -0.92622 -0.80596 -0.75183 1 1 C 1S 0.27716 0.50641 0.11829 -0.12771 0.40901 2 1PX 0.04611 -0.04448 0.03277 0.05717 -0.03764 3 1PY -0.06267 -0.14397 0.08559 0.08347 0.27834 4 1PZ 0.01258 -0.00507 0.01097 0.06223 -0.00326 5 2 H 1S 0.11900 0.19678 0.08167 -0.05925 0.27198 6 3 H 1S 0.11327 0.21084 0.07889 -0.01883 0.28967 7 4 C 1S 0.27692 0.50596 -0.12040 -0.12827 -0.40900 8 1PX 0.04574 -0.04524 -0.03287 0.05757 0.03627 9 1PY 0.06304 0.14407 0.08473 -0.08281 0.27854 10 1PZ 0.01255 -0.00511 -0.01089 0.06217 0.00312 11 5 H 1S 0.11315 0.21053 -0.07975 -0.01922 -0.28974 12 6 H 1S 0.11883 0.19648 -0.08246 -0.05958 -0.27194 13 7 C 1S 0.34954 -0.08842 0.47066 0.36857 -0.04161 14 1PX 0.04172 -0.11792 0.05618 -0.05880 -0.16491 15 1PY -0.09833 0.03949 0.01127 0.08479 0.02262 16 1PZ -0.05788 0.03535 -0.05760 0.12109 0.05053 17 8 H 1S 0.12154 -0.01587 0.22682 0.21648 0.00723 18 9 H 1S 0.16161 -0.00741 0.17522 0.23628 0.03374 19 10 C 1S 0.42084 -0.30351 0.28820 -0.26978 -0.18306 20 1PX -0.08902 -0.01622 -0.08364 -0.15045 -0.01557 21 1PY -0.06871 0.06974 0.20434 0.20340 -0.12129 22 1PZ 0.05901 -0.01150 0.06472 0.17739 -0.00894 23 11 H 1S 0.13875 -0.12340 0.13535 -0.18315 -0.11896 24 12 C 1S 0.42070 -0.30451 -0.28748 -0.26947 0.18331 25 1PX -0.08933 -0.01549 0.08257 -0.14930 0.01650 26 1PY 0.06830 -0.06911 0.20498 -0.20451 -0.12097 27 1PZ 0.05899 -0.01174 -0.06469 0.17739 0.00848 28 13 H 1S 0.13869 -0.12385 -0.13503 -0.18297 0.11925 29 14 C 1S 0.34918 -0.09022 -0.47050 0.36879 0.04105 30 1PX 0.04121 -0.11773 -0.05588 -0.05813 0.16464 31 1PY 0.09858 -0.04014 0.01096 -0.08512 0.02353 32 1PZ -0.05783 0.03559 0.05754 0.12096 -0.05085 33 15 H 1S 0.16144 -0.00811 -0.17527 0.23630 -0.03418 34 16 H 1S 0.12137 -0.01672 -0.22678 0.21655 -0.00747 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 1 1 C 1S -0.14383 0.01020 -0.00299 -0.02077 0.02214 2 1PX 0.03200 -0.00579 -0.20038 0.10935 0.11697 3 1PY -0.09353 0.09561 0.04424 0.19105 -0.56110 4 1PZ 0.05003 -0.13628 0.42620 -0.22200 -0.02973 5 2 H 1S -0.12491 0.11905 -0.24208 0.19870 -0.17015 6 3 H 1S -0.07749 -0.02127 0.28225 -0.07455 -0.25506 7 4 C 1S 0.14374 0.01050 -0.00311 -0.02071 0.02202 8 1PX -0.03165 -0.00543 -0.19996 0.11019 0.11444 9 1PY -0.09377 -0.09581 -0.04506 -0.19059 0.56166 10 1PZ -0.04941 -0.13629 0.42617 -0.22212 -0.03014 11 5 H 1S 0.07778 -0.02109 0.28207 -0.07455 -0.25535 12 6 H 1S 0.12456 0.11923 -0.24209 0.19882 -0.16997 13 7 C 1S 0.23977 0.06018 -0.00936 -0.00422 0.02892 14 1PX -0.15020 0.01453 -0.08337 -0.24104 -0.00964 15 1PY 0.11861 0.34638 0.09843 0.04758 0.04786 16 1PZ 0.25319 -0.15523 0.15877 0.30678 0.14827 17 8 H 1S 0.18732 0.26323 0.05763 0.03535 0.03309 18 9 H 1S 0.24403 -0.14800 0.10455 0.23680 0.10581 19 10 C 1S -0.28059 0.00126 0.02520 -0.01994 -0.01963 20 1PX -0.06995 0.12936 0.20786 0.18729 0.13983 21 1PY -0.16696 0.29757 -0.03732 -0.28557 0.05567 22 1PZ 0.11744 -0.23156 -0.13244 -0.16014 -0.07036 23 11 H 1S -0.25965 0.24381 0.13850 0.04719 0.10195 24 12 C 1S 0.28062 0.00147 0.02491 -0.01985 -0.01993 25 1PX 0.07094 0.13107 0.20744 0.18565 0.14072 26 1PY -0.16630 -0.29689 0.03870 0.28663 -0.05487 27 1PZ -0.11738 -0.23175 -0.13226 -0.16003 -0.07133 28 13 H 1S 0.25957 0.24402 0.13813 0.04722 0.10250 29 14 C 1S -0.23983 0.06001 -0.00910 -0.00420 0.02864 30 1PX 0.14954 0.01646 -0.08285 -0.24066 -0.00981 31 1PY 0.11974 -0.34606 -0.09904 -0.04878 -0.05025 32 1PZ -0.25291 -0.15551 0.15886 0.30693 0.14749 33 15 H 1S -0.24385 -0.14812 0.10470 0.23693 0.10479 34 16 H 1S -0.18750 0.26304 0.05780 0.03518 0.03470 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.02228 0.01010 0.00124 0.00357 0.00032 2 1PX 0.00034 -0.30519 0.11507 -0.16838 -0.15824 3 1PY -0.00491 0.03348 0.00255 -0.10901 0.00067 4 1PZ -0.04562 -0.18551 -0.27222 -0.04901 0.37599 5 2 H 1S 0.02408 0.08874 0.20092 -0.03152 -0.27951 6 3 H 1S -0.03554 0.02819 -0.20502 -0.00856 0.28242 7 4 C 1S 0.02243 0.00998 -0.00094 0.00357 -0.00035 8 1PX -0.00020 -0.30131 -0.12314 -0.16849 0.15873 9 1PY -0.00215 -0.03485 0.00111 0.10826 0.00125 10 1PZ 0.04531 -0.19343 0.26730 -0.04951 -0.37568 11 5 H 1S 0.03439 0.02185 0.20576 -0.00909 -0.28241 12 6 H 1S -0.02486 0.09461 -0.19853 -0.03111 0.27941 13 7 C 1S -0.05066 -0.00772 0.05259 0.00578 0.01052 14 1PX -0.08853 0.31168 0.11813 0.07376 0.10547 15 1PY 0.48455 -0.04598 0.01093 0.33021 0.05678 16 1PZ -0.11710 0.23031 -0.29143 -0.03767 -0.23689 17 8 H 1S 0.34738 -0.08586 0.05244 0.26981 0.06224 18 9 H 1S -0.18644 0.09406 -0.19903 -0.15883 -0.18437 19 10 C 1S -0.06370 0.02403 -0.06530 0.04691 -0.02033 20 1PX 0.14324 0.28736 -0.24708 0.04313 -0.14754 21 1PY 0.00476 0.18598 -0.02330 -0.38697 0.00534 22 1PZ -0.20121 0.27360 0.21041 0.19882 0.13704 23 11 H 1S 0.12715 0.05803 -0.27169 -0.22290 -0.16164 24 12 C 1S 0.06365 0.02214 0.06585 0.04703 0.02022 25 1PX -0.14225 0.28185 0.25526 0.04161 0.14674 26 1PY 0.00334 -0.18372 -0.02747 0.38716 0.00542 27 1PZ 0.20145 0.27867 -0.20304 0.19808 -0.13804 28 13 H 1S -0.12670 0.05089 0.27356 -0.22206 0.16212 29 14 C 1S 0.05079 -0.00633 -0.05279 0.00568 -0.01049 30 1PX 0.08642 0.31416 -0.10949 0.07478 -0.10636 31 1PY 0.48483 0.04677 0.01185 -0.32959 0.05695 32 1PZ 0.11817 0.22209 0.29797 -0.03706 0.23661 33 15 H 1S 0.18695 0.08841 0.20187 -0.15816 0.18461 34 16 H 1S -0.34734 -0.08406 -0.05515 0.26956 -0.06285 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32532 0.01732 0.03067 0.09826 1 1 C 1S -0.02342 0.07585 0.04506 0.07035 0.05854 2 1PX 0.23154 0.47045 0.21169 0.48784 0.34851 3 1PY -0.01933 0.10172 0.04234 0.07162 0.05716 4 1PZ 0.11419 0.18268 0.08996 0.19743 0.14662 5 2 H 1S -0.07497 0.02560 0.04290 -0.03105 -0.00185 6 3 H 1S -0.05198 0.01167 0.04882 -0.04291 0.00083 7 4 C 1S 0.02768 0.07434 0.04566 -0.06989 -0.05843 8 1PX -0.20424 0.48381 0.21654 -0.48650 -0.34846 9 1PY -0.02599 -0.09818 -0.04196 0.06897 0.05547 10 1PZ -0.10352 0.18863 0.09171 -0.19646 -0.14625 11 5 H 1S 0.05240 0.00850 0.04830 0.04320 -0.00077 12 6 H 1S 0.07627 0.02139 0.04256 0.03151 0.00207 13 7 C 1S 0.05627 -0.04614 -0.08126 -0.01856 -0.04933 14 1PX -0.46620 0.04852 0.47936 -0.02815 0.34798 15 1PY -0.15999 0.04294 0.14583 0.00699 0.09917 16 1PZ -0.26548 -0.03493 0.28368 -0.02026 0.18008 17 8 H 1S -0.04101 0.00986 0.00713 -0.00187 -0.02128 18 9 H 1S 0.00377 -0.09724 0.01232 -0.07274 0.01730 19 10 C 1S 0.00069 0.00634 -0.00428 0.01674 -0.05370 20 1PX -0.19645 0.34760 -0.23006 0.34267 -0.30370 21 1PY -0.03524 0.02379 -0.04803 0.01000 -0.00373 22 1PZ -0.24537 0.30387 -0.21014 0.29163 -0.29862 23 11 H 1S 0.05346 -0.00819 -0.03349 -0.01111 0.00097 24 12 C 1S -0.00028 0.00637 -0.00423 -0.01679 0.05366 25 1PX 0.21658 0.33576 -0.22776 -0.34464 0.30370 26 1PY -0.03524 -0.01989 0.04667 0.00854 -0.00205 27 1PZ 0.26266 0.28909 -0.20789 -0.29332 0.29840 28 13 H 1S -0.05398 -0.00509 -0.03361 0.01083 -0.00104 29 14 C 1S -0.05874 -0.04275 -0.08132 0.01785 0.04917 30 1PX 0.46948 0.02185 0.48030 0.03233 -0.34800 31 1PY -0.15999 -0.03358 -0.14354 0.00586 0.09725 32 1PZ 0.26300 -0.05003 0.28351 0.02276 -0.17969 33 15 H 1S -0.00947 -0.09674 0.01174 0.07276 -0.01737 34 16 H 1S 0.04160 0.00758 0.00705 0.00183 0.02129 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.01087 0.00310 -0.20474 -0.02735 0.01614 2 1PX -0.00028 0.01146 -0.07154 0.17167 0.00045 3 1PY 0.02360 0.00184 0.62758 -0.01403 0.01643 4 1PZ -0.00047 -0.00453 -0.02165 -0.39962 -0.04780 5 2 H 1S -0.00327 -0.00744 -0.16275 -0.36748 -0.06349 6 3 H 1S -0.00911 0.00540 -0.17012 0.41081 0.02797 7 4 C 1S 0.01089 0.00307 0.20548 -0.02253 0.01625 8 1PX 0.00018 0.01140 0.06484 0.17254 0.00058 9 1PY 0.02359 -0.00187 0.62731 0.02858 -0.01597 10 1PZ 0.00051 -0.00454 0.03033 -0.39897 -0.04773 11 5 H 1S 0.00904 0.00537 0.16090 0.41399 0.02810 12 6 H 1S 0.00330 -0.00748 0.17058 -0.36388 -0.06330 13 7 C 1S -0.03958 -0.14408 0.02945 -0.01839 0.14533 14 1PX -0.13070 -0.22049 0.00114 -0.00933 0.11048 15 1PY 0.22570 0.08857 0.00168 0.04006 -0.40386 16 1PZ 0.02715 0.31201 0.00572 -0.01822 0.07980 17 8 H 1S -0.24703 0.04568 -0.02648 -0.02859 0.29835 18 9 H 1S 0.07517 -0.20596 -0.01993 0.03845 -0.28605 19 10 C 1S -0.14335 0.07229 0.00603 0.02423 -0.24222 20 1PX -0.05886 -0.29695 -0.00654 -0.00132 0.07276 21 1PY 0.56911 0.06124 -0.03719 0.01686 -0.15022 22 1PZ 0.04752 0.29522 -0.00638 0.00454 -0.06974 23 11 H 1S -0.11072 0.31077 0.01471 -0.02065 0.16613 24 12 C 1S 0.14350 0.07199 -0.00640 0.02402 -0.24175 25 1PX 0.05539 -0.29637 0.00668 -0.00104 0.07177 26 1PY 0.56936 -0.06330 -0.03686 -0.01766 0.15117 27 1PZ -0.04721 0.29521 0.00632 0.00465 -0.06964 28 13 H 1S 0.11081 0.31074 -0.01431 -0.02094 0.16611 29 14 C 1S 0.03949 -0.14395 -0.02899 -0.01900 0.14528 30 1PX 0.12933 -0.21987 -0.00103 -0.00910 0.10826 31 1PY 0.22612 -0.09002 0.00218 -0.04001 0.40415 32 1PZ -0.02688 0.31182 -0.00528 -0.01842 0.07998 33 15 H 1S -0.07520 -0.20579 0.01915 0.03891 -0.28597 34 16 H 1S 0.24683 0.04543 0.02669 -0.02796 0.29820 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.00717 -0.08907 0.09948 0.47108 -0.02656 2 1PX 0.01918 0.03847 -0.02277 -0.13189 -0.00509 3 1PY 0.00773 0.02382 0.06764 -0.03124 0.04045 4 1PZ 0.00279 -0.01448 -0.01952 0.06209 0.02910 5 2 H 1S 0.00445 0.03607 -0.10355 -0.25348 0.01861 6 3 H 1S 0.00310 0.07172 -0.07840 -0.40779 -0.02346 7 4 C 1S 0.00714 0.08888 0.09893 -0.47054 0.02708 8 1PX -0.01922 -0.03854 -0.02223 0.13205 0.00484 9 1PY 0.00766 0.02377 -0.06820 -0.03104 0.04008 10 1PZ -0.00272 0.01459 -0.01967 -0.06253 -0.02920 11 5 H 1S -0.00314 -0.07161 -0.07802 0.40759 0.02300 12 6 H 1S -0.00435 -0.03581 -0.10354 0.25259 -0.01915 13 7 C 1S -0.21337 -0.16697 0.39979 0.00792 -0.18666 14 1PX -0.23207 0.01907 -0.04626 0.01076 0.05131 15 1PY 0.03788 0.11579 0.14285 0.01531 -0.36981 16 1PZ 0.34135 -0.15125 0.14492 0.01113 0.00859 17 8 H 1S 0.14866 -0.00124 -0.38473 0.00022 0.43447 18 9 H 1S -0.20142 0.31423 -0.32125 0.00333 0.02395 19 10 C 1S 0.35224 0.34016 -0.00587 0.07386 -0.15026 20 1PX -0.24862 0.13175 0.05838 0.04245 0.07806 21 1PY 0.03049 -0.05499 -0.03333 0.00497 0.28556 22 1PZ 0.17383 -0.15559 -0.08057 -0.07033 -0.10205 23 11 H 1S -0.04837 -0.39964 -0.05194 -0.11427 -0.11173 24 12 C 1S -0.35222 -0.34039 -0.00674 -0.07369 0.15248 25 1PX 0.24866 -0.13144 0.05823 -0.04260 -0.07913 26 1PY 0.03189 -0.05563 0.03307 0.00456 0.28337 27 1PZ -0.17409 0.15569 -0.08051 0.07042 0.10118 28 13 H 1S 0.04804 0.39991 -0.05156 0.11420 0.10879 29 14 C 1S 0.21329 0.16678 0.39958 -0.00866 0.18663 30 1PX 0.23187 -0.01958 -0.04540 -0.01073 -0.05038 31 1PY 0.03968 0.11589 -0.14239 0.01540 -0.36968 32 1PZ -0.34153 0.15112 0.14471 -0.01126 -0.00703 33 15 H 1S 0.20149 -0.31407 -0.32124 -0.00278 -0.02545 34 16 H 1S -0.14828 0.00159 -0.38403 0.00044 -0.43405 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S -0.04499 0.08725 -0.36429 -0.06482 2 1PX 0.00380 0.16672 0.04345 -0.01031 3 1PY -0.03307 -0.02018 -0.27201 -0.01626 4 1PZ 0.00757 -0.44770 0.07286 -0.00118 5 2 H 1S 0.04557 -0.40456 0.39736 0.05670 6 3 H 1S 0.04062 0.28917 0.31520 0.05602 7 4 C 1S -0.04511 -0.12759 -0.35300 0.06468 8 1PX 0.00373 -0.16072 0.06093 0.01036 9 1PY 0.03331 0.00975 0.27304 -0.01611 10 1PZ 0.00735 0.45325 0.02197 0.00124 11 5 H 1S 0.04098 -0.25208 0.34656 -0.05595 12 6 H 1S 0.04563 0.44677 0.34995 -0.05651 13 7 C 1S 0.09173 0.00690 0.10150 0.31159 14 1PX 0.12637 0.00208 -0.04636 -0.02320 15 1PY 0.14233 -0.02492 -0.01005 -0.08975 16 1PZ -0.22855 0.01361 0.05620 0.17357 17 8 H 1S -0.19764 0.02081 -0.06290 -0.10411 18 9 H 1S 0.17199 -0.02315 -0.12725 -0.38430 19 10 C 1S -0.29867 -0.01164 0.01822 0.06278 20 1PX -0.06721 0.01236 0.03788 0.19783 21 1PY -0.24267 0.02456 0.01372 0.05269 22 1PZ 0.12787 -0.01554 -0.02781 -0.26128 23 11 H 1S 0.39604 -0.01376 -0.05062 -0.28380 24 12 C 1S -0.29773 0.01367 0.01681 -0.06273 25 1PX -0.06893 -0.00814 0.03907 -0.19812 26 1PY 0.24422 0.02278 -0.01611 0.05145 27 1PZ 0.12856 0.01228 -0.02940 0.26136 28 13 H 1S 0.39672 0.00792 -0.05181 0.28376 29 14 C 1S 0.09304 0.00469 0.10164 -0.31173 30 1PX 0.12687 -0.00719 -0.04586 0.02369 31 1PY -0.14410 -0.02377 0.01247 -0.08955 32 1PZ -0.22896 -0.00714 0.05742 -0.17362 33 15 H 1S 0.17207 0.00859 -0.12906 0.38442 34 16 H 1S -0.20069 -0.02792 -0.06023 0.10421 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11899 2 1PX -0.01129 1.02284 3 1PY 0.05834 -0.00967 1.02272 4 1PZ -0.00609 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H 1S -0.01058 0.85615 13 7 C 1S 0.00896 0.00883 1.12396 14 1PX -0.03431 -0.03337 -0.03125 0.98513 15 1PY -0.01425 -0.01350 0.03040 0.00263 1.08815 16 1PZ -0.02078 -0.01841 0.03546 -0.02428 -0.04800 17 8 H 1S -0.00197 -0.00233 0.55285 -0.07489 0.80657 18 9 H 1S 0.00585 0.00253 0.55215 -0.24588 -0.30728 19 10 C 1S 0.00203 0.00161 0.29852 0.33473 -0.25515 20 1PX -0.00864 -0.00249 -0.36479 0.19449 0.34471 21 1PY -0.00214 0.00098 0.23776 0.30728 -0.06466 22 1PZ -0.00719 -0.00104 0.25174 0.62802 -0.12605 23 11 H 1S 0.00246 0.00308 -0.01270 -0.01421 0.00698 24 12 C 1S 0.00800 0.00072 -0.00276 -0.00244 0.01311 25 1PX 0.03160 0.02823 -0.00706 0.00222 0.01872 26 1PY -0.00785 -0.00421 -0.00750 -0.02569 0.01551 27 1PZ 0.03346 0.02077 -0.01580 -0.02080 0.00108 28 13 H 1S 0.00015 0.00669 0.03981 0.05920 -0.02651 29 14 C 1S -0.00043 0.00665 -0.03375 0.04126 0.02955 30 1PX -0.02488 -0.01386 0.04151 -0.22932 -0.07292 31 1PY 0.00034 0.00267 -0.02936 0.07157 0.02696 32 1PZ -0.01251 -0.01076 0.01852 -0.12776 -0.04488 33 15 H 1S 0.00611 0.00105 0.00452 -0.00081 -0.01640 34 16 H 1S 0.00681 0.00619 0.01342 -0.01318 -0.00999 16 17 18 19 20 16 1PZ 1.07113 17 8 H 1S -0.10543 0.86535 18 9 H 1S 0.70770 -0.00634 0.85080 19 10 C 1S -0.27040 -0.01343 0.00167 1.10057 20 1PX 0.51709 0.01605 0.02995 0.05270 1.00943 21 1PY -0.17932 -0.00247 -0.00598 0.02914 0.02699 22 1PZ 0.07679 -0.00265 0.00069 -0.03461 -0.00513 23 11 H 1S 0.02011 -0.01992 0.07758 0.56720 0.42445 24 12 C 1S -0.00890 0.04892 -0.01652 0.28490 0.01795 25 1PX -0.01476 0.00288 -0.03878 0.01520 0.36983 26 1PY 0.00065 0.06706 -0.01719 0.48761 0.01643 27 1PZ -0.01487 0.00970 -0.03439 0.03095 0.24245 28 13 H 1S -0.02000 -0.01274 0.00759 -0.01954 -0.00771 29 14 C 1S 0.01849 0.01343 0.00453 -0.00276 -0.00711 30 1PX -0.12812 -0.01326 -0.00092 -0.00238 0.00218 31 1PY 0.04427 0.00992 0.01641 -0.01312 -0.01880 32 1PZ -0.11505 -0.00218 0.00242 -0.00891 -0.01477 33 15 H 1S 0.00241 0.00060 0.04882 -0.01653 -0.03886 34 16 H 1S -0.00217 0.00219 0.00059 0.04892 0.00329 21 22 23 24 25 21 1PY 0.99325 22 1PZ -0.02306 1.05073 23 11 H 1S 0.38133 -0.56407 0.86249 24 12 C 1S -0.48752 0.03082 -0.01954 1.10056 25 1PX -0.01074 0.24242 -0.00760 0.05285 1.00969 26 1PY -0.64804 0.01709 -0.01996 -0.02883 -0.02687 27 1PZ -0.01597 0.31143 -0.01000 -0.03462 -0.00532 28 13 H 1S 0.01993 -0.01000 -0.01510 0.56720 0.42649 29 14 C 1S 0.00747 -0.01580 0.03982 0.29854 -0.36334 30 1PX 0.02562 -0.02079 0.05901 0.33324 0.19853 31 1PY 0.01555 -0.00119 0.02685 0.25710 -0.34353 32 1PZ -0.00073 -0.01488 -0.02002 -0.27038 0.51603 33 15 H 1S 0.01698 -0.03439 0.00759 0.00167 0.02992 34 16 H 1S -0.06704 0.00972 -0.01274 -0.01343 0.01602 26 27 28 29 30 26 1PY 0.99291 27 1PZ 0.02303 1.05067 28 13 H 1S -0.37877 -0.56426 0.86250 29 14 C 1S -0.23992 0.25182 -0.01269 1.12399 30 1PX -0.30592 0.62725 -0.01417 -0.03112 0.98525 31 1PY -0.06839 0.12947 -0.00706 -0.03058 -0.00321 32 1PZ 0.18226 0.07673 0.02011 0.03544 -0.02449 33 15 H 1S 0.00616 0.00068 0.07759 0.55218 -0.24757 34 16 H 1S 0.00256 -0.00268 -0.01991 0.55289 -0.07067 31 32 33 34 31 1PY 1.08809 32 1PZ 0.04786 1.07117 33 15 H 1S 0.30569 0.70779 0.85080 34 16 H 1S -0.80688 -0.10584 -0.00635 0.86534 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11899 2 1PX 0.00000 1.02284 3 1PY 0.00000 0.00000 1.02272 4 1PZ 0.00000 0.00000 0.00000 1.11571 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85614 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86254 7 4 C 1S 0.00000 1.11903 8 1PX 0.00000 0.00000 1.02285 9 1PY 0.00000 0.00000 0.00000 1.02279 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11572 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86256 12 6 H 1S 0.00000 0.85615 13 7 C 1S 0.00000 0.00000 1.12396 14 1PX 0.00000 0.00000 0.00000 0.98513 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08815 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07113 17 8 H 1S 0.00000 0.86535 18 9 H 1S 0.00000 0.00000 0.85080 19 10 C 1S 0.00000 0.00000 0.00000 1.10057 20 1PX 0.00000 0.00000 0.00000 0.00000 1.00943 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.99325 22 1PZ 0.00000 1.05073 23 11 H 1S 0.00000 0.00000 0.86249 24 12 C 1S 0.00000 0.00000 0.00000 1.10056 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00969 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.99291 27 1PZ 0.00000 1.05067 28 13 H 1S 0.00000 0.00000 0.86250 29 14 C 1S 0.00000 0.00000 0.00000 1.12399 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98525 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 1.08809 32 1PZ 0.00000 1.07117 33 15 H 1S 0.00000 0.00000 0.85080 34 16 H 1S 0.00000 0.00000 0.00000 0.86534 Gross orbital populations: 1 1 1 C 1S 1.11899 2 1PX 1.02284 3 1PY 1.02272 4 1PZ 1.11571 5 2 H 1S 0.85614 6 3 H 1S 0.86254 7 4 C 1S 1.11903 8 1PX 1.02285 9 1PY 1.02279 10 1PZ 1.11572 11 5 H 1S 0.86256 12 6 H 1S 0.85615 13 7 C 1S 1.12396 14 1PX 0.98513 15 1PY 1.08815 16 1PZ 1.07113 17 8 H 1S 0.86535 18 9 H 1S 0.85080 19 10 C 1S 1.10057 20 1PX 1.00943 21 1PY 0.99325 22 1PZ 1.05073 23 11 H 1S 0.86249 24 12 C 1S 1.10056 25 1PX 1.00969 26 1PY 0.99291 27 1PZ 1.05067 28 13 H 1S 0.86250 29 14 C 1S 1.12399 30 1PX 0.98525 31 1PY 1.08809 32 1PZ 1.07117 33 15 H 1S 0.85080 34 16 H 1S 0.86534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280266 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856144 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862542 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280394 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862559 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856146 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268365 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865346 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850796 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153985 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862493 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153832 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862504 0.000000 0.000000 0.000000 14 C 0.000000 4.268492 0.000000 0.000000 15 H 0.000000 0.000000 0.850799 0.000000 16 H 0.000000 0.000000 0.000000 0.865335 Mulliken charges: 1 1 C -0.280266 2 H 0.143856 3 H 0.137458 4 C -0.280394 5 H 0.137441 6 H 0.143854 7 C -0.268365 8 H 0.134654 9 H 0.149204 10 C -0.153985 11 H 0.137507 12 C -0.153832 13 H 0.137496 14 C -0.268492 15 H 0.149201 16 H 0.134665 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001048 4 C 0.000900 7 C 0.015493 10 C -0.016478 12 C -0.016336 14 C 0.015373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0005 Z= 0.1479 Tot= 0.5518 N-N= 1.440469623015D+02 E-N=-2.461439865983D+02 KE=-2.102705241920D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057655 -1.075202 2 O -0.952662 -0.971430 3 O -0.926222 -0.941265 4 O -0.805962 -0.818322 5 O -0.751835 -0.777564 6 O -0.656494 -0.680202 7 O -0.619262 -0.613089 8 O -0.588252 -0.586487 9 O -0.530472 -0.499586 10 O -0.512338 -0.489803 11 O -0.501752 -0.505159 12 O -0.462293 -0.453830 13 O -0.461046 -0.480579 14 O -0.440216 -0.447709 15 O -0.429248 -0.457711 16 O -0.327553 -0.360860 17 O -0.325322 -0.354727 18 V 0.017321 -0.260071 19 V 0.030669 -0.254563 20 V 0.098261 -0.218329 21 V 0.184947 -0.168043 22 V 0.193659 -0.188132 23 V 0.209700 -0.151719 24 V 0.210097 -0.237055 25 V 0.216294 -0.211596 26 V 0.218228 -0.178885 27 V 0.224918 -0.243706 28 V 0.229013 -0.244549 29 V 0.234957 -0.245858 30 V 0.238251 -0.189021 31 V 0.239730 -0.207079 32 V 0.244454 -0.201833 33 V 0.244615 -0.228523 34 V 0.249276 -0.209635 Total kinetic energy from orbitals=-2.102705241920D+01 1|1| IMPERIAL COLLEGE-CHWS-286|SP|RPM6|ZDO|C6H10|MAS314|10-Dec-2016|0| |# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Tit le Card Required||0,1|C,0,1.458007,-0.687297,-0.25403|H,0,1.295564,-1. 239907,-1.171515|H,0,1.987026,-1.242121,0.51072|C,0,1.454847,0.694455, -0.253991|H,0,1.980745,1.251751,0.511037|H,0,1.290257,1.246414,-1.1715 68|C,0,-0.375559,-1.411015,0.509841|H,0,-0.25913,-2.481173,0.40127|H,0 ,-0.061097,-1.040017,1.480341|C,0,-1.258153,-0.708879,-0.285032|H,0,-1 .842899,-1.227919,-1.04401|C,0,-1.262163,0.702233,-0.285196|H,0,-1.849 687,1.217748,-1.044438|C,0,-0.383741,1.409563,0.509638|H,0,-0.06733,1. 040629,1.480321|H,0,-0.272874,2.480226,0.400461||Version=EM64W-G09RevD .01|State=1-A|HF=0.1128603|RMSD=4.398e-009|Dipole=0.2091522,0.0001915, 0.0581762|PG=C01 [X(C6H10)]||@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN 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 Sat Dec 10 13:30:20 2016.