Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7944. 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_Butadiene_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.5318 -1.49829 0. H -1.23375 -2.31958 0. H 0.49957 -1.82101 0. C -0.90947 -0.21785 0. H -1.9719 0.04621 0. C 0. 0.93506 0. H -0.50446 1.9067 0. C 1.33358 0.86601 0. H 1.88778 -0.06184 0. H 1.96892 1.7399 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531802 -1.498286 0.000000 2 1 0 -1.233750 -2.319580 0.000000 3 1 0 0.499569 -1.821006 0.000000 4 6 0 -0.909474 -0.217850 0.000000 5 1 0 -1.971896 0.046209 0.000000 6 6 0 0.000000 0.935063 0.000000 7 1 0 -0.504459 1.906704 0.000000 8 6 0 1.333582 0.866008 0.000000 9 1 0 1.887775 -0.061837 0.000000 10 1 0 1.968923 1.739896 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080396 0.000000 3 H 1.080682 1.803599 0.000000 4 C 1.334973 2.126599 2.134364 0.000000 5 H 2.111714 2.478269 3.097520 1.094745 0.000000 6 C 2.490783 3.480638 2.800979 1.468452 2.162969 7 H 3.405100 4.288746 3.860556 2.162815 2.369560 8 C 3.011568 4.091352 2.813472 2.491194 3.405621 9 H 2.813848 3.852444 2.240935 2.801596 3.861183 10 H 4.091387 5.170731 3.852145 3.481083 4.289362 6 7 8 9 10 6 C 0.000000 7 H 1.094790 0.000000 8 C 1.335369 2.112213 0.000000 9 H 2.134831 3.098054 1.080753 0.000000 10 H 2.127067 2.479000 1.080434 1.803559 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531802 -1.498286 0.000000 2 1 0 -1.233750 -2.319580 0.000000 3 1 0 0.499569 -1.821006 0.000000 4 6 0 -0.909474 -0.217850 0.000000 5 1 0 -1.971896 0.046209 0.000000 6 6 0 0.000000 0.935063 0.000000 7 1 0 -0.504459 1.906704 0.000000 8 6 0 1.333582 0.866008 0.000000 9 1 0 1.887775 -0.061837 0.000000 10 1 0 1.968923 1.739896 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7082025 5.8636732 4.5697238 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.004959809074 -2.831350028423 0.000000000000 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 -2.331449177947 -4.383370857579 0.000000000000 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 0.944048965807 -3.441202307071 0.000000000000 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 -1.718656629647 -0.411676708620 0.000000000000 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 -3.726343282777 0.087322341163 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 0.000000000000 1.767013238958 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -0.953289486179 3.603148560475 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.520104765050 1.636518380526 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 3.567377884821 -0.116854488574 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 3.720725138304 3.287927456941 0.000000000000 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 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7005890215 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= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=2.45D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469144011294E-01 A.U. after 12 cycles NFock= 11 Conv=0.18D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.03445 -0.94040 -0.80965 -0.67668 -0.62059 Alpha occ. eigenvalues -- -0.55081 -0.52091 -0.45601 -0.43934 -0.43742 Alpha occ. eigenvalues -- -0.35171 Alpha virt. eigenvalues -- 0.01106 0.07397 0.16133 0.18988 0.21339 Alpha virt. eigenvalues -- 0.21559 0.21593 0.23006 0.23270 0.23402 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03445 -0.94040 -0.80965 -0.67668 -0.62059 1 1 C 1S 0.37246 -0.47509 0.36551 -0.23632 0.05432 2 1PX -0.01487 0.07047 0.05377 -0.17523 -0.33406 3 1PY 0.15488 -0.08134 -0.15796 0.31023 -0.19995 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.12423 -0.21205 0.21784 -0.19458 0.26291 6 3 H 1S 0.15127 -0.16799 0.23392 -0.26265 -0.14125 7 4 C 1S 0.50494 -0.32649 -0.29123 0.30667 -0.01078 8 1PX 0.11088 0.05354 0.05417 -0.21186 -0.43070 9 1PY -0.01513 0.24192 -0.32550 -0.04380 -0.05111 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.17949 -0.14377 -0.20642 0.26400 0.26146 12 6 C 1S 0.50420 0.32765 -0.29120 -0.30672 -0.01040 13 1PX 0.04001 0.22270 0.32917 0.00667 -0.05048 14 1PY -0.10451 0.10814 0.02312 -0.21579 0.43084 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.17920 0.14420 -0.20644 -0.26376 0.26164 17 8 C 1S 0.37144 0.47582 0.36568 0.23634 0.05416 18 1PX -0.15377 -0.09582 0.16607 0.34251 0.11611 19 1PY -0.02169 0.04949 -0.01550 -0.09776 0.37118 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.15091 0.16833 0.23398 0.26246 -0.14136 22 10 H 1S 0.12382 0.21227 0.21792 0.19479 0.26247 6 7 8 9 10 O O O O O Eigenvalues -- -0.55081 -0.52091 -0.45601 -0.43934 -0.43742 1 1 C 1S -0.01546 0.04070 -0.03630 0.00190 0.00000 2 1PX -0.27708 0.33433 0.37661 0.29800 0.00000 3 1PY 0.36965 0.36778 -0.15617 0.18294 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43750 5 2 H 1S -0.08493 -0.33740 -0.11955 -0.27510 0.00000 6 3 H 1S -0.28168 0.15339 0.28817 0.20869 0.00000 7 4 C 1S 0.01043 0.04931 0.08363 -0.05113 0.00000 8 1PX 0.06163 0.23481 -0.27757 -0.37897 0.00000 9 1PY -0.42679 -0.16755 0.22485 -0.23837 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.55599 11 5 H 1S -0.11679 -0.16713 0.31692 0.23580 0.00000 12 6 C 1S 0.01056 -0.04939 -0.08358 -0.05117 0.00000 13 1PX 0.42952 -0.21760 0.28322 0.14359 0.00000 14 1PY 0.03947 0.18955 -0.21768 0.42406 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.55552 16 7 H 1S -0.11679 0.16720 -0.31694 0.23573 0.00000 17 8 C 1S -0.01538 -0.04070 0.03632 0.00191 0.00000 18 1PX -0.42416 0.27983 -0.23956 -0.10852 0.00000 19 1PY 0.18329 0.41123 0.33004 -0.33218 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.43688 21 9 H 1S -0.28165 -0.15367 -0.28826 0.20853 0.00000 22 10 H 1S -0.08500 0.33765 0.11968 -0.27494 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35171 0.01106 0.07397 0.16133 0.18988 1 1 C 1S 0.00000 0.00000 0.00000 -0.01007 -0.09236 2 1PX 0.00000 0.00000 0.00000 0.09259 0.23856 3 1PY 0.00000 0.00000 0.00000 0.10692 -0.21668 4 1PZ -0.56508 0.55559 -0.42496 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.22265 0.08062 6 3 H 1S 0.00000 0.00000 0.00000 -0.09290 -0.24213 7 4 C 1S 0.00000 0.00000 0.00000 0.27638 -0.02290 8 1PX 0.00000 0.00000 0.00000 0.38154 0.30677 9 1PY 0.00000 0.00000 0.00000 0.44329 -0.26106 10 1PZ -0.42444 -0.43697 0.56549 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.05681 0.39974 12 6 C 1S 0.00000 0.00000 0.00000 -0.27644 -0.02245 13 1PX 0.00000 0.00000 0.00000 0.34195 0.32578 14 1PY 0.00000 0.00000 0.00000 0.47448 -0.23714 15 1PZ 0.42505 -0.43741 -0.56515 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 -0.05708 0.39920 17 8 C 1S 0.00000 0.00000 0.00000 0.01018 -0.09271 18 1PX 0.00000 0.00000 0.00000 0.08214 0.26679 19 1PY 0.00000 0.00000 0.00000 0.11499 -0.18140 20 1PZ 0.56557 0.55592 0.42453 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.09300 -0.24190 22 10 H 1S 0.00000 0.00000 0.00000 -0.22257 0.08048 16 17 18 19 20 V V V V V Eigenvalues -- 0.21339 0.21559 0.21593 0.23006 0.23270 1 1 C 1S -0.12816 0.15861 0.12931 0.42483 0.19008 2 1PX -0.17030 -0.24670 0.19516 0.10543 -0.29014 3 1PY -0.07199 0.36999 0.43222 -0.14845 -0.24865 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.06234 -0.02089 0.33849 -0.32289 -0.45883 6 3 H 1S 0.26002 0.22432 -0.16961 -0.39217 0.05491 7 4 C 1S 0.34451 -0.28371 -0.27876 -0.01858 0.04245 8 1PX -0.17881 -0.14949 -0.03749 -0.08696 0.25109 9 1PY 0.13606 0.30180 0.24551 0.11810 0.10442 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S -0.45202 0.01410 0.10572 -0.07498 0.15587 12 6 C 1S -0.34869 0.31748 -0.23488 -0.01733 -0.03875 13 1PX 0.17070 0.35773 -0.20641 -0.13485 0.04395 14 1PY -0.14302 -0.07121 -0.02798 0.05733 0.27161 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.45419 -0.02815 0.09610 -0.07595 -0.16007 17 8 C 1S 0.13048 -0.17512 0.10638 0.42491 -0.19182 18 1PX -0.03517 0.46147 -0.31791 0.17027 -0.17242 19 1PY -0.18679 -0.11596 -0.30515 -0.06834 -0.34390 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S -0.26328 -0.20021 -0.19343 -0.39314 -0.05730 22 10 H 1S 0.06682 -0.02105 0.33727 -0.32332 0.46193 21 22 V V Eigenvalues -- 0.23402 0.24474 1 1 C 1S 0.14885 -0.36640 2 1PX -0.33063 -0.17993 3 1PY 0.07716 0.03708 4 1PZ 0.00000 0.00000 5 2 H 1S -0.24727 0.15248 6 3 H 1S 0.18449 0.41348 7 4 C 1S -0.30147 -0.02232 8 1PX 0.22380 0.23628 9 1PY 0.13697 -0.18714 10 1PZ 0.00000 0.00000 11 5 H 1S 0.33613 0.21730 12 6 C 1S -0.30080 0.02296 13 1PX -0.08005 -0.23641 14 1PY -0.24599 0.18633 15 1PZ 0.00000 0.00000 16 7 H 1S 0.33342 -0.21756 17 8 C 1S 0.14628 0.36532 18 1PX -0.15294 0.07825 19 1PY 0.29894 -0.16625 20 1PZ 0.00000 0.00000 21 9 H 1S 0.18305 -0.41284 22 10 H 1S -0.24177 -0.15199 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12010 2 1PX 0.01737 1.13915 3 1PY -0.06062 0.02429 1.04308 4 1PZ 0.00000 0.00000 0.00000 1.02145 5 2 H 1S 0.55660 -0.55016 -0.59599 0.00000 0.85171 6 3 H 1S 0.55316 0.78352 -0.21526 0.00000 -0.00070 7 4 C 1S 0.32477 -0.13291 0.49526 0.00000 -0.01488 8 1PX 0.16058 0.06001 0.21563 0.00000 -0.00963 9 1PY -0.48160 0.20081 -0.54417 0.00000 0.00495 10 1PZ 0.00000 0.00000 0.00000 0.96618 0.00000 11 5 H 1S -0.00907 0.01721 -0.01855 0.00000 -0.02252 12 6 C 1S -0.00324 -0.01801 -0.01241 0.00000 0.05301 13 1PX -0.00082 0.01238 0.01806 0.00000 -0.04309 14 1PY 0.01673 0.00226 0.02830 0.00000 -0.06711 15 1PZ 0.00000 0.00000 0.00000 0.00571 0.00000 16 7 H 1S 0.03978 -0.01128 0.05088 0.00000 -0.01326 17 8 C 1S -0.01938 -0.01386 -0.00485 0.00000 0.00666 18 1PX 0.00150 -0.01163 0.00894 0.00000 0.00275 19 1PY 0.01461 0.01622 -0.00561 0.00000 -0.00468 20 1PZ 0.00000 0.00000 0.00000 -0.25691 0.00000 21 9 H 1S 0.00204 0.00736 0.00990 0.00000 -0.00269 22 10 H 1S 0.00666 0.00520 -0.00159 0.00000 0.00714 6 7 8 9 10 6 3 H 1S 0.84846 7 4 C 1S 0.00428 1.10536 8 1PX -0.00697 -0.05843 1.05615 9 1PY 0.01845 0.02714 -0.02557 0.97367 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97855 11 5 H 1S 0.08909 0.56164 -0.78257 0.19534 0.00000 12 6 C 1S -0.02034 0.26355 0.31756 0.35513 0.00000 13 1PX 0.01647 -0.27137 -0.20627 -0.33797 0.00000 14 1PY 0.02196 -0.39152 -0.39547 -0.38198 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.25691 16 7 H 1S 0.00664 -0.02342 -0.01940 -0.01615 0.00000 17 8 C 1S 0.00205 -0.00326 -0.01648 -0.00312 0.00000 18 1PX -0.00791 0.00790 0.02286 0.02059 0.00000 19 1PY -0.00948 0.02039 0.00476 0.01784 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00570 21 9 H 1S 0.03306 -0.02033 -0.01752 -0.02112 0.00000 22 10 H 1S -0.00269 0.05297 0.05520 0.05751 0.00000 11 12 13 14 15 11 5 H 1S 0.86233 12 6 C 1S -0.02344 1.10544 13 1PX 0.01119 -0.03995 0.98962 14 1PY 0.02263 0.05052 -0.04147 1.04009 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97854 16 7 H 1S -0.01268 0.56167 -0.37221 0.71555 0.00000 17 8 C 1S 0.03978 0.32471 0.50571 -0.04399 0.00000 18 1PX -0.05213 -0.51255 -0.60581 0.05619 0.00000 19 1PY -0.00087 0.01391 0.04136 0.12150 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96618 21 9 H 1S 0.00663 0.00423 -0.01961 0.00248 0.00000 22 10 H 1S -0.01326 -0.01492 -0.00711 0.00821 0.00000 16 17 18 19 20 16 7 H 1S 0.86234 17 8 C 1S -0.00911 1.12019 18 1PX 0.02211 0.06296 1.03717 19 1PY -0.01241 -0.00277 -0.00010 1.14494 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02146 21 9 H 1S 0.08905 0.55319 0.39178 -0.71184 0.00000 22 10 H 1S -0.02251 0.55665 0.45142 0.67385 0.00000 21 22 21 9 H 1S 0.84848 22 10 H 1S -0.00070 0.85172 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12010 2 1PX 0.00000 1.13915 3 1PY 0.00000 0.00000 1.04308 4 1PZ 0.00000 0.00000 0.00000 1.02145 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85171 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84846 7 4 C 1S 0.00000 1.10536 8 1PX 0.00000 0.00000 1.05615 9 1PY 0.00000 0.00000 0.00000 0.97367 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97855 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86233 12 6 C 1S 0.00000 1.10544 13 1PX 0.00000 0.00000 0.98962 14 1PY 0.00000 0.00000 0.00000 1.04009 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97854 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86234 17 8 C 1S 0.00000 1.12019 18 1PX 0.00000 0.00000 1.03717 19 1PY 0.00000 0.00000 0.00000 1.14494 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02146 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84848 22 10 H 1S 0.00000 0.85172 Gross orbital populations: 1 1 1 C 1S 1.12010 2 1PX 1.13915 3 1PY 1.04308 4 1PZ 1.02145 5 2 H 1S 0.85171 6 3 H 1S 0.84846 7 4 C 1S 1.10536 8 1PX 1.05615 9 1PY 0.97367 10 1PZ 0.97855 11 5 H 1S 0.86233 12 6 C 1S 1.10544 13 1PX 0.98962 14 1PY 1.04009 15 1PZ 0.97854 16 7 H 1S 0.86234 17 8 C 1S 1.12019 18 1PX 1.03717 19 1PY 1.14494 20 1PZ 1.02146 21 9 H 1S 0.84848 22 10 H 1S 0.85172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323783 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851710 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848463 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113728 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862329 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113686 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.862339 0.000000 0.000000 0.000000 8 C 0.000000 4.323757 0.000000 0.000000 9 H 0.000000 0.000000 0.848483 0.000000 10 H 0.000000 0.000000 0.000000 0.851721 Mulliken charges: 1 1 C -0.323783 2 H 0.148290 3 H 0.151537 4 C -0.113728 5 H 0.137671 6 C -0.113686 7 H 0.137661 8 C -0.323757 9 H 0.151517 10 H 0.148279 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023956 4 C 0.023943 6 C 0.023974 8 C -0.023961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0573 Y= 0.0450 Z= 0.0000 Tot= 0.0729 N-N= 7.070058902155D+01 E-N=-1.145163802432D+02 KE=-1.311504209250D+01 Symmetry A' KE=-1.164030097340D+01 Symmetry A" KE=-1.474741119107D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034451 -1.014446 2 O -0.940400 -0.918051 3 O -0.809646 -0.795569 4 O -0.676675 -0.666210 5 O -0.620588 -0.584006 6 O -0.550806 -0.482123 7 O -0.520911 -0.489663 8 O -0.456010 -0.443494 9 O -0.439342 -0.426588 10 O -0.437422 -0.402456 11 O -0.351712 -0.334915 12 V 0.011063 -0.246687 13 V 0.073975 -0.204901 14 V 0.161333 -0.165104 15 V 0.189883 -0.192172 16 V 0.213395 -0.227057 17 V 0.215593 -0.130358 18 V 0.215935 -0.165257 19 V 0.230056 -0.221605 20 V 0.232701 -0.178883 21 V 0.234019 -0.179207 22 V 0.244739 -0.191793 Total kinetic energy from orbitals=-1.311504209250D+01 1|1| IMPERIAL COLLEGE-CHWS-286|SP|RPM6|ZDO|C4H6|MAS314|10-Dec-2016|0|| # pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Titl e Card Required||0,1|C,0,-0.531802,-1.498286,0.|H,0,-1.23375,-2.31958, 0.|H,0,0.499569,-1.821006,0.|C,0,-0.909474,-0.21785,0.|H,0,-1.971896,0 .046209,0.|C,0,0.,0.935063,0.|H,0,-0.504459,1.906704,0.|C,0,1.333582,0 .866008,0.|H,0,1.887775,-0.061837,0.|H,0,1.968923,1.739896,0.||Version =EM64W-G09RevD.01|State=1-A'|HF=0.0469144|RMSD=1.844e-009|Dipole=-0.02 25459,0.0177213,0.|PG=CS [SG(C4H6)]||@ A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. 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 13:23:52 2016.