Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5524. 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 08-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\gcf14 ex1 TS 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 -1.45502 -0.6937 -0.25406 H -1.98126 -1.25099 0.51075 H -1.29025 -1.24553 -1.17162 C -1.4579 0.68804 -0.25394 H -1.29562 1.24071 -1.17147 H -1.98662 1.24297 0.5109 C 1.25869 0.70812 -0.28508 H 1.84369 1.2267 -1.04417 C 0.37657 1.41089 0.50976 H 0.26057 2.48106 0.40095 H 0.06207 1.04024 1.48042 C 1.26176 -0.70299 -0.28509 H 1.84909 -1.21899 -1.04415 C 0.3827 -1.40962 0.50965 H 0.06625 -1.04035 1.48017 H 0.2713 -2.48026 0.40072 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455019 -0.693701 -0.254055 2 1 0 -1.981259 -1.250987 0.510749 3 1 0 -1.290251 -1.245529 -1.171624 4 6 0 -1.457904 0.688040 -0.253944 5 1 0 -1.295623 1.240708 -1.171465 6 1 0 -1.986618 1.242967 0.510900 7 6 0 1.258688 0.708120 -0.285078 8 1 0 1.843686 1.226700 -1.044172 9 6 0 0.376573 1.410889 0.509761 10 1 0 0.260571 2.481063 0.400949 11 1 0 0.062069 1.040237 1.480415 12 6 0 1.261760 -0.702990 -0.285085 13 1 0 1.849088 -1.218994 -1.044146 14 6 0 0.382702 -1.409617 0.509651 15 1 0 0.066245 -1.040350 1.480170 16 1 0 0.271295 -2.480258 0.400719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082784 0.000000 3 H 1.083326 1.818764 0.000000 4 C 1.381744 2.149065 2.146843 0.000000 5 H 2.146855 3.083583 2.486243 1.083338 0.000000 6 H 2.149055 2.493960 3.083574 1.082806 1.818744 7 C 3.054549 3.868940 3.331636 2.716845 2.755692 8 H 3.897907 4.815279 3.993710 3.437312 3.141920 9 C 2.892653 3.555975 3.558358 2.114489 2.377335 10 H 3.667616 4.355003 4.331919 2.568457 2.536278 11 H 2.883831 3.219495 3.753239 2.332887 2.985964 12 C 2.716972 3.383907 2.755551 3.054915 3.332242 13 H 3.437630 4.134039 3.142038 3.898384 3.994440 14 C 2.114947 2.369278 2.377474 2.893281 3.559094 15 H 2.332798 2.275174 2.985664 2.884010 3.753542 16 H 2.569178 2.568504 2.536778 3.668355 4.332734 6 7 8 9 10 6 H 0.000000 7 C 3.384029 0.000000 8 H 4.133974 1.089666 0.000000 9 C 2.369150 1.379775 2.145007 0.000000 10 H 2.568040 2.147137 2.483557 1.081928 0.000000 11 H 2.275561 2.158510 3.095556 1.085571 1.811251 12 C 3.869406 1.411113 2.153730 2.425659 3.407523 13 H 4.815814 2.153723 2.445700 3.391049 4.278096 14 C 3.556667 2.425645 3.391019 2.820513 3.894114 15 H 3.219824 2.755933 3.830289 2.654538 3.688201 16 H 4.355768 3.407494 4.278044 3.894098 4.961333 11 12 13 14 15 11 H 0.000000 12 C 2.755919 0.000000 13 H 3.830270 1.089673 0.000000 14 C 2.654614 1.379735 2.144973 0.000000 15 H 2.080591 2.158516 3.095580 1.085546 0.000000 16 H 3.688279 2.147098 2.483516 1.081920 1.811241 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 -1.455019 -0.693701 -0.254055 2 1 0 -1.981259 -1.250987 0.510749 3 1 0 -1.290251 -1.245529 -1.171624 4 6 0 -1.457904 0.688040 -0.253944 5 1 0 -1.295623 1.240708 -1.171465 6 1 0 -1.986618 1.242967 0.510900 7 6 0 1.258688 0.708120 -0.285078 8 1 0 1.843686 1.226700 -1.044172 9 6 0 0.376573 1.410889 0.509761 10 1 0 0.260571 2.481063 0.400949 11 1 0 0.062069 1.040237 1.480415 12 6 0 1.261760 -0.702990 -0.285085 13 1 0 1.849088 -1.218994 -1.044146 14 6 0 0.382702 -1.409617 0.509651 15 1 0 0.066245 -1.040350 1.480170 16 1 0 0.271295 -2.480258 0.400719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991659 3.8662062 2.4556560 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.749587326197 -1.310905503684 -0.480094167285 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 -3.744036625459 -2.364023592204 0.965175938050 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 -2.438220751598 -2.353709242654 -2.214048285311 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 -2.755039634635 1.300206571959 -0.479884407684 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 -2.448373167472 2.344597787049 -2.213747818856 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 -3.754164477399 2.348866454071 0.965461286696 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 2.378575253635 1.338153154574 -0.538719141106 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 3.484061093578 2.318127522469 -1.973198910222 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 0.711619257790 2.666193812902 0.963308888631 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 0.492406899521 4.688529549780 0.757684008659 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 23 - 23 0.117292950415 1.965762940200 2.797579118421 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 2.384380950393 -1.328458287805 -0.538732369189 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 3.494270188075 -2.303564340619 -1.973149777343 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 0.723202304858 -2.663790081269 0.963101018756 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 0.125185122151 -1.965976684086 2.797116135518 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 0.512673933125 -4.687008394073 0.757249371649 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 144.0470358777 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) = 0.112860190627 A.U. after 16 cycles NFock= 15 Conv=0.21D-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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 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 -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.27703 0.50610 -0.11969 -0.12806 -0.40899 2 1PX 0.04579 -0.04517 -0.03294 0.05754 0.03635 3 1PY 0.06296 0.14398 0.08500 -0.08299 0.27852 4 1PZ 0.01256 -0.00509 -0.01091 0.06219 0.00320 5 2 H 1S 0.11321 0.21063 -0.07948 -0.01906 -0.28971 6 3 H 1S 0.11892 0.19658 -0.08220 -0.05946 -0.27194 7 4 C 1S 0.27705 0.50626 0.11901 -0.12793 0.40901 8 1PX 0.04606 -0.04454 0.03270 0.05722 -0.03757 9 1PY -0.06276 -0.14406 0.08533 0.08330 0.27836 10 1PZ 0.01256 -0.00511 0.01094 0.06221 -0.00319 11 5 H 1S 0.11892 0.19669 0.08193 -0.05938 0.27197 12 6 H 1S 0.11321 0.21074 0.07918 -0.01900 0.28971 13 7 C 1S 0.42077 -0.30383 0.28802 -0.26965 -0.18316 14 1PX -0.08904 -0.01605 -0.08354 -0.15032 -0.01572 15 1PY -0.06870 0.06953 0.20443 0.20360 -0.12117 16 1PZ 0.05900 -0.01158 0.06471 0.17738 -0.00876 17 8 H 1S 0.13872 -0.12354 0.13527 -0.18307 -0.11906 18 9 C 1S 0.34938 -0.08901 0.47063 0.36865 -0.04137 19 1PX 0.04167 -0.11791 0.05608 -0.05866 -0.16483 20 1PY -0.09836 0.03957 0.01124 0.08482 0.02277 21 1PZ -0.05785 0.03542 -0.05758 0.12104 0.05064 22 10 H 1S 0.12147 -0.01614 0.22682 0.21651 0.00737 23 11 H 1S 0.16153 -0.00765 0.17524 0.23628 0.03389 24 12 C 1S 0.42077 -0.30420 -0.28766 -0.26960 0.18323 25 1PX -0.08933 -0.01563 0.08269 -0.14945 0.01633 26 1PY 0.06832 -0.06933 0.20488 -0.20430 -0.12110 27 1PZ 0.05899 -0.01166 -0.06469 0.17738 0.00866 28 13 H 1S 0.13872 -0.12371 -0.13511 -0.18304 0.11915 29 14 C 1S 0.34934 -0.08965 -0.47053 0.36869 0.04130 30 1PX 0.04127 -0.11776 -0.05598 -0.05830 0.16473 31 1PY 0.09855 -0.04007 0.01101 -0.08508 0.02339 32 1PZ -0.05784 0.03552 0.05755 0.12101 -0.05073 33 15 H 1S 0.16152 -0.00787 -0.17524 0.23629 -0.03404 34 16 H 1S 0.12144 -0.01645 -0.22679 0.21652 -0.00734 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 1 1 C 1S -0.14379 0.01042 -0.00305 -0.02075 0.02204 2 1PX 0.03162 -0.00544 -0.20008 0.11021 0.11454 3 1PY 0.09372 -0.09577 -0.04513 -0.19057 0.56162 4 1PZ 0.04967 -0.13629 0.42619 -0.22207 -0.02994 5 2 H 1S -0.07766 -0.02111 0.28217 -0.07455 -0.25526 6 3 H 1S -0.12470 0.11918 -0.24209 0.19876 -0.17002 7 4 C 1S 0.14380 0.01026 -0.00305 -0.02074 0.02211 8 1PX -0.03205 -0.00579 -0.20027 0.10939 0.11692 9 1PY 0.09360 0.09567 0.04422 0.19108 -0.56112 10 1PZ -0.04977 -0.13626 0.42619 -0.22203 -0.02986 11 5 H 1S 0.12477 0.11908 -0.24207 0.19875 -0.17011 12 6 H 1S 0.07764 -0.02122 0.28216 -0.07455 -0.25515 13 7 C 1S 0.28062 0.00135 0.02508 -0.01992 -0.01969 14 1PX 0.07009 0.12957 0.20774 0.18712 0.13995 15 1PY 0.16681 0.29751 -0.03756 -0.28571 0.05557 16 1PZ -0.11744 -0.23164 -0.13233 -0.16009 -0.07058 17 8 H 1S 0.25964 0.24390 0.13832 0.04719 0.10206 18 9 C 1S -0.23979 0.06013 -0.00924 -0.00422 0.02885 19 1PX 0.15012 0.01473 -0.08331 -0.24095 -0.00976 20 1PY -0.11880 0.34628 0.09853 0.04773 0.04828 21 1PZ -0.25307 -0.15533 0.15883 0.30682 0.14805 22 10 H 1S -0.18738 0.26316 0.05770 0.03533 0.03336 23 11 H 1S -0.24396 -0.14803 0.10462 0.23681 0.10560 24 12 C 1S -0.28059 0.00139 0.02503 -0.01986 -0.01987 25 1PX -0.07082 0.13088 0.20755 0.18585 0.14062 26 1PY 0.16645 -0.29695 0.03849 0.28651 -0.05498 27 1PZ 0.11737 -0.23167 -0.13232 -0.16006 -0.07114 28 13 H 1S -0.25958 0.24394 0.13829 0.04722 0.10242 29 14 C 1S 0.23981 0.06007 -0.00922 -0.00421 0.02871 30 1PX -0.14967 0.01624 -0.08293 -0.24080 -0.00977 31 1PY -0.11955 -0.34617 -0.09891 -0.04861 -0.04982 32 1PZ 0.25299 -0.15540 0.15880 0.30684 0.14769 33 15 H 1S 0.24391 -0.14807 0.10464 0.23690 0.10501 34 16 H 1S 0.18745 0.26311 0.05772 0.03520 0.03443 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42925 1 1 C 1S 0.02239 0.01004 -0.00107 0.00360 0.00033 2 1PX -0.00005 -0.30289 -0.11977 -0.16867 -0.15846 3 1PY -0.00267 -0.03476 0.00150 0.10830 -0.00133 4 1PZ 0.04548 -0.19003 0.26939 -0.04923 0.37583 5 2 H 1S 0.03459 0.02456 0.20546 -0.00882 0.28240 6 3 H 1S -0.02477 0.09205 -0.19957 -0.03133 -0.27945 7 4 C 1S -0.02233 0.01003 0.00111 0.00354 -0.00033 8 1PX 0.00049 -0.30365 0.11847 -0.16820 0.15854 9 1PY -0.00440 0.03352 0.00217 -0.10902 -0.00060 10 1PZ -0.04544 -0.18897 -0.27020 -0.04929 -0.37582 11 5 H 1S 0.02416 0.09130 0.19995 -0.03131 0.27947 12 6 H 1S -0.03535 0.02545 -0.20536 -0.00886 -0.28242 13 7 C 1S -0.06370 0.02324 -0.06553 0.04696 0.02027 14 1PX 0.14294 0.28483 -0.25046 0.04321 0.14711 15 1PY 0.00451 0.18554 -0.02549 -0.38697 -0.00511 16 1PZ -0.20145 0.27569 0.20734 0.19846 -0.13759 17 8 H 1S 0.12711 0.05511 -0.27249 -0.22249 0.16186 18 9 C 1S -0.05069 -0.00716 0.05267 0.00573 -0.01051 19 1PX -0.08856 0.31283 0.11449 0.07357 -0.10585 20 1PY 0.48454 -0.04565 0.01153 0.33012 -0.05711 21 1PZ -0.11744 0.22697 -0.29424 -0.03738 0.23673 22 10 H 1S 0.34738 -0.08505 0.05360 0.26973 -0.06254 23 11 H 1S -0.18656 0.09175 -0.20027 -0.15852 0.18450 24 12 C 1S 0.06364 0.02294 0.06563 0.04697 -0.02028 25 1PX -0.14262 0.28441 0.25191 0.04152 -0.14719 26 1PY 0.00360 -0.18417 -0.02531 0.38715 -0.00565 27 1PZ 0.20123 0.27665 -0.20607 0.19843 0.13747 28 13 H 1S -0.12679 0.05383 0.27278 -0.22246 -0.16190 29 14 C 1S 0.05077 -0.00688 -0.05271 0.00574 0.01050 30 1PX 0.08644 0.31303 -0.11315 0.07492 0.10602 31 1PY 0.48482 0.04705 0.01129 -0.32970 -0.05666 32 1PZ 0.11782 0.22556 0.29523 -0.03735 -0.23676 33 15 H 1S 0.18680 0.09077 0.20069 -0.15846 -0.18449 34 16 H 1S -0.34732 -0.08487 -0.05403 0.26965 0.06257 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S 0.02661 0.07474 0.04550 -0.07001 0.05845 2 1PX -0.21115 0.48062 0.21520 -0.48695 0.34852 3 1PY -0.02461 -0.09868 -0.04183 0.06920 -0.05559 4 1PZ -0.10628 0.18728 0.09124 -0.19680 0.14640 5 2 H 1S 0.05235 0.00935 0.04846 0.04313 0.00077 6 3 H 1S 0.07599 0.02243 0.04267 0.03135 -0.00197 7 4 C 1S -0.02448 0.07550 0.04522 0.07023 -0.05853 8 1PX 0.22477 0.47392 0.21304 0.48738 -0.34846 9 1PY -0.02075 0.10131 0.04248 0.07140 -0.05706 10 1PZ 0.11152 0.18417 0.09044 0.19711 -0.14647 11 5 H 1S -0.07531 0.02457 0.04281 -0.03122 0.00195 12 6 H 1S -0.05205 0.01083 0.04865 -0.04299 -0.00081 13 7 C 1S 0.00058 0.00638 -0.00427 0.01678 0.05369 14 1PX -0.20157 0.34473 -0.22936 0.34321 0.30371 15 1PY -0.03542 0.02310 -0.04787 0.00995 0.00355 16 1PZ -0.24983 0.30024 -0.20949 0.29212 0.29854 17 8 H 1S 0.05364 -0.00740 -0.03354 -0.01105 -0.00100 18 9 C 1S 0.05691 -0.04531 -0.08128 -0.01835 0.04930 19 1PX -0.46706 0.04178 0.47952 -0.02934 -0.34788 20 1PY -0.16052 0.04059 0.14571 0.00662 -0.09901 21 1PZ -0.26487 -0.03873 0.28358 -0.02097 -0.17993 22 10 H 1S -0.04120 0.00927 0.00709 -0.00188 0.02131 23 11 H 1S 0.00523 -0.09714 0.01217 -0.07274 -0.01735 24 12 C 1S -0.00039 0.00637 -0.00423 -0.01678 -0.05369 25 1PX 0.21155 0.33880 -0.22844 -0.34406 -0.30366 26 1PY -0.03512 -0.02060 0.04684 0.00862 0.00222 27 1PZ 0.25838 0.29297 -0.20857 -0.29290 -0.29851 28 13 H 1S -0.05384 -0.00590 -0.03357 0.01091 0.00101 29 14 C 1S -0.05814 -0.04362 -0.08130 0.01807 -0.04921 30 1PX 0.46885 0.02865 0.48010 0.03112 0.34806 31 1PY -0.15963 -0.03592 -0.14371 0.00623 -0.09744 32 1PZ 0.26383 -0.04629 0.28366 0.02207 0.17987 33 15 H 1S -0.00802 -0.09694 0.01188 0.07277 0.01733 34 16 H 1S 0.04144 0.00817 0.00708 0.00183 -0.02128 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 0.01088 0.00310 0.20523 -0.02436 0.01627 2 1PX 0.00019 0.01142 0.06637 0.17224 0.00052 3 1PY 0.02358 -0.00183 0.62755 0.02340 -0.01608 4 1PZ 0.00050 -0.00454 0.02718 -0.39916 -0.04768 5 2 H 1S 0.00906 0.00538 0.16432 0.41278 0.02797 6 3 H 1S 0.00328 -0.00748 0.16766 -0.36522 -0.06332 7 4 C 1S -0.01086 0.00308 -0.20505 -0.02548 0.01612 8 1PX -0.00030 0.01143 -0.06997 0.17202 0.00046 9 1PY 0.02359 0.00189 0.62742 -0.01920 0.01631 10 1PZ -0.00048 -0.00453 -0.02491 -0.39949 -0.04772 11 5 H 1S -0.00329 -0.00745 -0.16572 -0.36626 -0.06334 12 6 H 1S -0.00910 0.00537 -0.16663 0.41203 0.02799 13 7 C 1S -0.14340 0.07223 0.00621 0.02409 -0.24206 14 1PX -0.05846 -0.29683 -0.00655 -0.00121 0.07269 15 1PY 0.56913 0.06147 -0.03706 0.01713 -0.15048 16 1PZ 0.04744 0.29521 -0.00634 0.00456 -0.06978 17 8 H 1S -0.11069 0.31076 0.01454 -0.02072 0.16605 18 9 C 1S -0.03958 -0.14403 0.02922 -0.01857 0.14538 19 1PX -0.13059 -0.22038 0.00107 -0.00928 0.11033 20 1PY 0.22567 0.08872 0.00189 0.03997 -0.40381 21 1PZ 0.02709 0.31199 0.00553 -0.01831 0.07986 22 10 H 1S -0.24693 0.04567 -0.02655 -0.02833 0.29826 23 11 H 1S 0.07515 -0.20596 -0.01958 0.03860 -0.28603 24 12 C 1S 0.14345 0.07202 -0.00627 0.02410 -0.24191 25 1PX 0.05582 -0.29653 0.00669 -0.00114 0.07191 26 1PY 0.56934 -0.06303 -0.03698 -0.01733 0.15090 27 1PZ -0.04729 0.29517 0.00634 0.00461 -0.06966 28 13 H 1S 0.11082 0.31077 -0.01447 -0.02080 0.16610 29 14 C 1S 0.03951 -0.14397 -0.02919 -0.01876 0.14528 30 1PX 0.12949 -0.22001 -0.00107 -0.00912 0.10846 31 1PY 0.22614 -0.08980 0.00198 -0.03998 0.40421 32 1PZ -0.02691 0.31182 -0.00550 -0.01829 0.07993 33 15 H 1S -0.07523 -0.20584 0.01951 0.03866 -0.28601 34 16 H 1S 0.24692 0.04548 0.02662 -0.02814 0.29829 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 -0.00713 0.08892 0.09913 -0.47072 -0.02681 2 1PX 0.01919 -0.03854 -0.02232 0.13205 -0.00489 3 1PY -0.00763 0.02372 -0.06797 -0.03088 -0.04025 4 1PZ 0.00279 0.01456 -0.01955 -0.06241 0.02916 5 2 H 1S 0.00307 -0.07163 -0.07818 0.40769 -0.02323 6 3 H 1S 0.00442 -0.03589 -0.10346 0.25288 0.01890 7 4 C 1S 0.00715 -0.08899 0.09928 0.47086 0.02672 8 1PX -0.01920 0.03847 -0.02269 -0.13197 0.00506 9 1PY -0.00770 0.02384 0.06786 -0.03134 -0.04028 10 1PZ -0.00273 -0.01451 -0.01961 0.06233 -0.02913 11 5 H 1S -0.00438 0.03597 -0.10358 -0.25307 -0.01879 12 6 H 1S -0.00315 0.07167 -0.07827 -0.40779 0.02329 13 7 C 1S -0.35217 0.34025 -0.00597 0.07372 0.15113 14 1PX 0.24866 0.13164 0.05844 0.04248 -0.07809 15 1PY -0.03067 -0.05506 -0.03321 0.00479 -0.28483 16 1PZ -0.17387 -0.15554 -0.08065 -0.07032 0.10178 17 8 H 1S 0.04826 -0.39966 -0.05204 -0.11412 0.11066 18 9 C 1S 0.21331 -0.16710 0.39969 0.00820 0.18653 19 1PX 0.23201 0.01908 -0.04614 0.01078 -0.05154 20 1PY -0.03810 0.11583 0.14274 0.01538 0.36967 21 1PZ -0.34144 -0.15131 0.14481 0.01113 -0.00801 22 10 H 1S -0.14860 -0.00122 -0.38457 -0.00004 -0.43422 23 11 H 1S 0.20150 0.31436 -0.32114 0.00316 -0.02445 24 12 C 1S 0.35219 -0.34041 -0.00661 -0.07384 -0.15165 25 1PX -0.24867 -0.13150 0.05818 -0.04257 0.07917 26 1PY -0.03176 -0.05555 0.03318 0.00467 -0.28410 27 1PZ 0.17402 0.15569 -0.08042 0.07040 -0.10151 28 13 H 1S -0.04808 0.39992 -0.05149 0.11430 -0.10992 29 14 C 1S -0.21333 0.16669 0.39967 -0.00845 -0.18670 30 1PX -0.23198 -0.01951 -0.04555 -0.01071 0.05021 31 1PY -0.03935 0.11586 -0.14253 0.01541 0.36984 32 1PZ 0.34146 0.15097 0.14482 -0.01128 0.00758 33 15 H 1S -0.20150 -0.31388 -0.32133 -0.00290 0.02494 34 16 H 1S 0.14841 0.00158 -0.38422 0.00028 0.43428 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.04500 0.10657 -0.35961 0.06496 2 1PX 0.00368 0.16413 0.05124 0.01035 3 1PY 0.03322 0.00650 0.27307 -0.01631 4 1PZ 0.00747 -0.45111 0.04883 0.00114 5 2 H 1S 0.04076 0.27209 0.33072 -0.05615 6 3 H 1S 0.04558 -0.42530 0.37555 -0.05685 7 4 C 1S -0.04510 -0.10872 -0.35881 -0.06458 8 1PX 0.00386 -0.16376 0.05333 -0.01034 9 1PY -0.03315 0.00411 -0.27281 -0.01606 10 1PZ 0.00745 0.45124 0.04615 -0.00119 11 5 H 1S 0.04560 0.42738 0.37291 0.05646 12 6 H 1S 0.04084 -0.26997 0.33213 0.05579 13 7 C 1S -0.29838 0.01268 0.01760 0.06277 14 1PX -0.06753 -0.01012 0.03866 0.19783 15 1PY -0.24335 -0.02370 0.01511 0.05251 16 1PZ 0.12820 0.01388 -0.02887 -0.26128 17 8 H 1S 0.39641 0.01077 -0.05156 -0.28376 18 9 C 1S 0.09227 -0.00082 0.10192 0.31153 19 1PX 0.12630 -0.00483 -0.04616 -0.02319 20 1PY 0.14316 0.02434 -0.01144 -0.08965 21 1PZ -0.22866 -0.01026 0.05701 0.17353 22 10 H 1S -0.19879 -0.02459 -0.06171 -0.10412 23 11 H 1S 0.17192 0.01555 -0.12858 -0.38419 24 12 C 1S -0.29804 -0.01263 0.01750 -0.06273 25 1PX -0.06861 0.01046 0.03839 -0.19814 26 1PY 0.24356 -0.02370 -0.01478 0.05161 27 1PZ 0.12823 -0.01405 -0.02842 0.26132 28 13 H 1S 0.39638 -0.01103 -0.05104 0.28377 29 14 C 1S 0.09253 0.00147 0.10153 -0.31182 30 1PX 0.12696 0.00446 -0.04622 0.02371 31 1PY -0.14325 0.02440 0.01109 -0.08960 32 1PZ -0.22883 0.01056 0.05678 -0.17365 33 15 H 1S 0.17211 -0.01631 -0.12810 0.38452 34 16 H 1S -0.19953 0.02417 -0.06164 0.10426 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX -0.01099 1.02280 3 1PY -0.05840 0.00966 1.02279 4 1PZ -0.00608 -0.03903 0.00806 1.11572 5 2 H 1S 0.55474 -0.38292 -0.39946 0.59518 0.86255 6 3 H 1S 0.55445 0.14514 -0.39616 -0.69516 -0.01059 7 4 C 1S 0.30558 0.07298 0.49447 0.03033 -0.00971 8 1PX 0.07499 0.66169 -0.04907 0.22461 -0.01904 9 1PY -0.49417 0.05452 -0.64641 0.02049 0.01497 10 1PZ 0.03022 0.22470 -0.01968 0.19347 -0.01895 11 5 H 1S -0.00745 -0.01683 -0.01206 0.00264 0.07692 12 6 H 1S -0.00971 -0.01900 -0.01504 -0.01897 -0.02606 13 7 C 1S -0.00625 -0.01330 0.00009 -0.00548 0.00204 14 1PX 0.03933 0.21628 -0.02886 0.08627 -0.00865 15 1PY 0.00588 0.02371 -0.00580 0.01128 -0.00214 16 1PZ 0.02949 0.17266 -0.02427 0.06741 -0.00719 17 8 H 1S 0.00346 0.00330 -0.00006 0.00161 0.00247 18 9 C 1S -0.00427 -0.03245 0.00085 -0.01398 0.00897 19 1PX -0.00870 0.00857 0.02249 0.00301 -0.03437 20 1PY 0.00406 0.00734 0.01024 0.00281 -0.01425 21 1PZ -0.01254 -0.01820 0.01451 -0.00979 -0.02079 22 10 H 1S 0.00903 -0.00549 0.01366 -0.00215 -0.00197 23 11 H 1S -0.00851 -0.05386 0.00723 -0.01924 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1PZ -0.00104 0.02367 -0.01327 0.02093 0.00325 17 8 H 1S 0.00308 0.00421 0.02531 0.00148 0.00861 18 9 C 1S 0.00882 0.01376 0.13455 0.01973 0.04806 19 1PX -0.03337 -0.10897 -0.39936 -0.08662 -0.17369 20 1PY -0.01348 -0.04851 -0.14990 -0.01783 -0.05834 21 1PZ -0.01840 -0.06672 -0.22186 -0.05038 -0.09422 22 10 H 1S -0.00233 -0.00498 -0.00255 0.00106 -0.00024 23 11 H 1S 0.00253 0.00530 0.02222 -0.00131 0.01233 24 12 C 1S 0.00072 -0.00625 -0.01330 -0.00015 -0.00548 25 1PX 0.02823 0.03934 0.21609 0.02979 0.08625 26 1PY -0.00423 -0.00571 -0.02272 -0.00577 -0.01090 27 1PZ 0.02077 0.02948 0.17244 0.02499 0.06736 28 13 H 1S 0.00669 0.00346 0.00329 0.00007 0.00160 29 14 C 1S 0.00666 -0.00427 -0.03244 -0.00099 -0.01397 30 1PX -0.01389 -0.00868 0.00876 -0.02250 0.00305 31 1PY 0.00268 -0.00410 -0.00740 0.01011 -0.00282 32 1PZ -0.01079 -0.01255 -0.01812 -0.01459 -0.00978 33 15 H 1S 0.00104 -0.00851 -0.05380 -0.00746 -0.01923 34 16 H 1S 0.00619 0.00903 -0.00538 -0.01367 -0.00213 11 12 13 14 15 11 5 H 1S 0.85615 12 6 H 1S -0.01058 0.86255 13 7 C 1S 0.00072 0.00802 1.10057 14 1PX 0.02824 0.03161 0.05272 1.00947 15 1PY 0.00435 0.00803 0.02911 0.02697 0.99321 16 1PZ 0.02079 0.03354 -0.03461 -0.00515 -0.02305 17 8 H 1S 0.00669 0.00015 0.56720 0.42464 0.38099 18 9 C 1S 0.00666 -0.00044 0.29852 -0.36463 0.23803 19 1PX -0.01387 -0.02490 0.33456 0.19501 0.30718 20 1PY -0.00274 -0.00045 -0.25537 0.34470 -0.06508 21 1PZ -0.01078 -0.01252 -0.27038 0.51694 -0.17966 22 10 H 1S 0.00618 0.00681 -0.01343 0.01605 -0.00248 23 11 H 1S 0.00106 0.00607 0.00167 0.02995 -0.00600 24 12 C 1S 0.00161 0.00203 0.28490 0.01765 -0.48753 25 1PX -0.00247 -0.00866 0.01553 0.36980 -0.01138 26 1PY -0.00099 0.00210 0.48760 0.01581 -0.64804 27 1PZ -0.00104 -0.00719 0.03090 0.24249 -0.01600 28 13 H 1S 0.00308 0.00247 -0.01954 -0.00770 0.01993 29 14 C 1S 0.00882 0.00897 -0.00276 -0.00710 0.00747 30 1PX -0.03344 -0.03444 -0.00238 0.00218 0.02563 31 1PY 0.01334 0.01411 -0.01312 -0.01880 0.01554 32 1PZ -0.01842 -0.02080 -0.00891 -0.01477 -0.00072 33 15 H 1S 0.00253 0.00585 -0.01653 -0.03886 0.01700 34 16 H 1S -0.00233 -0.00197 0.04892 0.00324 -0.06704 16 17 18 19 20 16 1PZ 1.05073 17 8 H 1S -0.56415 0.86249 18 9 C 1S 0.25174 -0.01270 1.12397 19 1PX 0.62790 -0.01420 -0.03125 0.98513 20 1PY -0.12636 0.00699 0.03042 0.00270 1.08814 21 1PZ 0.07674 0.02011 0.03545 -0.02430 -0.04798 22 10 H 1S -0.00266 -0.01991 0.55286 -0.07453 0.80658 23 11 H 1S 0.00069 0.07758 0.55216 -0.24598 -0.30703 24 12 C 1S 0.03088 -0.01954 -0.00276 -0.00244 0.01311 25 1PX 0.24240 -0.00762 -0.00707 0.00223 0.01872 26 1PY 0.01705 -0.01996 -0.00750 -0.02569 0.01551 27 1PZ 0.31147 -0.01001 -0.01580 -0.02079 0.00109 28 13 H 1S -0.01000 -0.01510 0.03982 0.05917 -0.02655 29 14 C 1S -0.01580 0.03982 -0.03375 0.04131 0.02954 30 1PX -0.02080 0.05906 0.04146 -0.22930 -0.07280 31 1PY -0.00118 0.02680 -0.02937 0.07170 0.02696 32 1PZ -0.01490 -0.02000 0.01852 -0.12788 -0.04487 33 15 H 1S -0.03440 0.00759 0.00452 -0.00082 -0.01640 34 16 H 1S 0.00972 -0.01274 0.01342 -0.01320 -0.00998 21 22 23 24 25 21 1PZ 1.07113 22 10 H 1S -0.10560 0.86535 23 11 H 1S 0.70778 -0.00635 0.85080 24 12 C 1S -0.00890 0.04892 -0.01652 1.10056 25 1PX -0.01476 0.00293 -0.03878 0.05284 1.00965 26 1PY 0.00066 0.06706 -0.01716 -0.02887 -0.02689 27 1PZ -0.01487 0.00970 -0.03440 -0.03461 -0.00531 28 13 H 1S -0.02002 -0.01274 0.00759 0.56720 0.42635 29 14 C 1S 0.01849 0.01343 0.00452 0.29855 -0.36356 30 1PX -0.12800 -0.01325 -0.00090 0.33346 0.19781 31 1PY 0.04430 0.00993 0.01640 0.25685 -0.34359 32 1PZ -0.11506 -0.00218 0.00241 -0.27034 0.51621 33 15 H 1S 0.00242 0.00060 0.04883 0.00167 0.02992 34 16 H 1S -0.00218 0.00219 0.00059 -0.01343 0.01602 26 27 28 29 30 26 1PY 0.99296 27 1PZ 0.02303 1.05067 28 13 H 1S -0.37912 -0.56413 0.86250 29 14 C 1S -0.23964 0.25177 -0.01270 1.12397 30 1PX -0.30606 0.62738 -0.01418 -0.03113 0.98525 31 1PY -0.06793 0.12906 -0.00705 -0.03056 -0.00315 32 1PZ 0.18187 0.07692 0.02011 0.03544 -0.02447 33 15 H 1S 0.00613 0.00068 0.07759 0.55217 -0.24752 34 16 H 1S 0.00255 -0.00267 -0.01991 0.55287 -0.07108 31 32 33 34 31 1PY 1.08811 32 1PZ 0.04788 1.07118 33 15 H 1S 0.30594 0.70770 0.85079 34 16 H 1S -0.80687 -0.10569 -0.00634 0.86533 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.00000 1.02280 3 1PY 0.00000 0.00000 1.02279 4 1PZ 0.00000 0.00000 0.00000 1.11572 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 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 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 0.85615 7 4 C 1S 0.00000 1.11900 8 1PX 0.00000 0.00000 1.02289 9 1PY 0.00000 0.00000 0.00000 1.02272 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 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 0.85615 12 6 H 1S 0.00000 0.86255 13 7 C 1S 0.00000 0.00000 1.10057 14 1PX 0.00000 0.00000 0.00000 1.00947 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99321 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 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 1.05073 17 8 H 1S 0.00000 0.86249 18 9 C 1S 0.00000 0.00000 1.12397 19 1PX 0.00000 0.00000 0.00000 0.98513 20 1PY 0.00000 0.00000 0.00000 0.00000 1.08814 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 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 1PZ 1.07113 22 10 H 1S 0.00000 0.86535 23 11 H 1S 0.00000 0.00000 0.85080 24 12 C 1S 0.00000 0.00000 0.00000 1.10056 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00965 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 0.99296 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 1.12397 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 1.08811 32 1PZ 0.00000 1.07118 33 15 H 1S 0.00000 0.00000 0.85079 34 16 H 1S 0.00000 0.00000 0.00000 0.86533 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02280 3 1PY 1.02279 4 1PZ 1.11572 5 2 H 1S 0.86255 6 3 H 1S 0.85615 7 4 C 1S 1.11900 8 1PX 1.02289 9 1PY 1.02272 10 1PZ 1.11572 11 5 H 1S 0.85615 12 6 H 1S 0.86255 13 7 C 1S 1.10057 14 1PX 1.00947 15 1PY 0.99321 16 1PZ 1.05073 17 8 H 1S 0.86249 18 9 C 1S 1.12397 19 1PX 0.98513 20 1PY 1.08814 21 1PZ 1.07113 22 10 H 1S 0.86535 23 11 H 1S 0.85080 24 12 C 1S 1.10056 25 1PX 1.00965 26 1PY 0.99296 27 1PZ 1.05067 28 13 H 1S 0.86250 29 14 C 1S 1.12397 30 1PX 0.98525 31 1PY 1.08811 32 1PZ 1.07118 33 15 H 1S 0.85079 34 16 H 1S 0.86533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280323 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862552 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856146 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280331 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856148 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862550 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 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 4.153973 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862492 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.268368 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865347 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850803 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153835 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 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862503 0.000000 0.000000 0.000000 14 C 0.000000 4.268506 0.000000 0.000000 15 H 0.000000 0.000000 0.850787 0.000000 16 H 0.000000 0.000000 0.000000 0.865335 Mulliken charges: 1 1 C -0.280323 2 H 0.137448 3 H 0.143854 4 C -0.280331 5 H 0.143852 6 H 0.137450 7 C -0.153973 8 H 0.137508 9 C -0.268368 10 H 0.134653 11 H 0.149197 12 C -0.153835 13 H 0.137497 14 C -0.268506 15 H 0.149213 16 H 0.134665 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000979 4 C 0.000971 7 C -0.016465 9 C 0.015481 12 C -0.016338 14 C 0.015372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= -0.0008 Z= 0.1477 Tot= 0.5519 N-N= 1.440470358777D+02 E-N=-2.461440309777D+02 KE=-2.102708591279D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075207 2 O -0.952674 -0.971439 3 O -0.926220 -0.941263 4 O -0.805961 -0.818322 5 O -0.751845 -0.777571 6 O -0.656492 -0.680201 7 O -0.619262 -0.613089 8 O -0.588255 -0.586488 9 O -0.530474 -0.499586 10 O -0.512345 -0.489807 11 O -0.501747 -0.505153 12 O -0.462295 -0.453826 13 O -0.461047 -0.480586 14 O -0.440215 -0.447707 15 O -0.429247 -0.457708 16 O -0.327551 -0.360862 17 O -0.325328 -0.354729 18 V 0.017324 -0.260069 19 V 0.030666 -0.254565 20 V 0.098263 -0.218327 21 V 0.184947 -0.168042 22 V 0.193660 -0.188137 23 V 0.209701 -0.151706 24 V 0.210096 -0.237065 25 V 0.216294 -0.211592 26 V 0.218231 -0.178882 27 V 0.224918 -0.243711 28 V 0.229014 -0.244549 29 V 0.234958 -0.245853 30 V 0.238252 -0.189016 31 V 0.239730 -0.207080 32 V 0.244454 -0.201748 33 V 0.244617 -0.228606 34 V 0.249277 -0.209638 Total kinetic energy from orbitals=-2.102708591279D+01 1|1| IMPERIAL COLLEGE-CHWS-277|SP|RPM6|ZDO|C6H10|GCF14|08-Mar-2017|0|| # pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Titl e Card Required||0,1|C,0,-1.455019,-0.693701,-0.254055|H,0,-1.981259,- 1.250987,0.510749|H,0,-1.290251,-1.245529,-1.171624|C,0,-1.457904,0.68 804,-0.253944|H,0,-1.295623,1.240708,-1.171465|H,0,-1.986618,1.242967, 0.5109|C,0,1.258688,0.70812,-0.285078|H,0,1.843686,1.2267,-1.044172|C, 0,0.376573,1.410889,0.509761|H,0,0.260571,2.481063,0.400949|H,0,0.0620 69,1.040237,1.480415|C,0,1.26176,-0.70299,-0.285085|H,0,1.849088,-1.21 8994,-1.044146|C,0,0.382702,-1.409617,0.509651|H,0,0.066245,-1.04035,1 .48017|H,0,0.271295,-2.480258,0.400719||Version=EM64W-G09RevD.01|State =1-A|HF=0.1128602|RMSD=2.087e-009|Dipole=-0.2092095,-0.0003159,0.05812 62|PG=C01 [X(C6H10)]||@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. 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 Wed Mar 08 13:18:09 2017.