Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1312. 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 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp16 15_ex1_mobutadiene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full ---------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.8956 0.64103 0. H -1.35639 0.42544 0.92693 C -2.61327 1.92476 0. H -3.15248 2.14034 0.92693 C -2.61327 2.78248 -1.02099 C -1.8956 -0.21669 -1.02099 H -3.13652 3.7272 -1.00109 H -2.085 2.60631 -1.94767 H -2.42387 -0.04052 -1.94767 H -1.37235 -1.16141 -1.00109 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895604 0.641026 0.000000 2 1 0 -1.356394 0.425441 0.926932 3 6 0 -2.613266 1.924760 0.000000 4 1 0 -3.152476 2.140345 0.926932 5 6 0 -2.613266 2.782476 -1.020991 6 6 0 -1.895604 -0.216690 -1.020991 7 1 0 -3.136520 3.727197 -1.001085 8 1 0 -2.085002 2.606310 -1.947672 9 1 0 -2.423868 -0.040524 -1.947672 10 1 0 -1.372350 -1.161411 -1.001085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093813 0.000000 3 C 1.470718 2.164922 0.000000 4 H 2.164922 2.483306 1.093813 0.000000 5 C 2.478562 3.306017 1.333454 2.120727 0.000000 6 C 1.333454 2.120727 2.478562 3.306017 3.083835 7 H 3.473686 4.217546 2.127145 2.497119 1.080134 8 H 2.773380 3.681088 2.130023 3.101608 1.081127 9 H 2.130023 3.101608 2.773380 3.681088 2.977237 10 H 2.127145 2.497119 3.473686 4.217546 4.134551 6 7 8 9 10 6 C 0.000000 7 H 4.134551 0.000000 8 H 2.977237 1.805022 0.000000 9 H 1.081127 3.949636 2.668438 0.000000 10 H 1.080134 5.197190 3.949636 1.805022 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358831 -0.641867 0.543185 2 1 0 0.898041 -0.857452 1.470117 3 6 0 -0.358831 0.641867 0.543185 4 1 0 -0.898041 0.857452 1.470117 5 6 0 -0.358831 1.499583 -0.477806 6 6 0 0.358831 -1.499583 -0.477806 7 1 0 -0.882085 2.444304 -0.457900 8 1 0 0.169433 1.323417 -1.404487 9 1 0 -0.169433 -1.323417 -1.404487 10 1 0 0.882085 -2.444304 -0.457900 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5163208 5.5938775 4.6168042 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.678092317989 -1.212952843737 1.026470385565 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 1.697051546103 -1.620349452095 2.778118009372 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 C3 Shell 3 SP 6 bf 6 - 9 -0.678092317989 1.212952843737 1.026470385565 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 H4 Shell 4 S 6 bf 10 - 10 -1.697051546103 1.620349452095 2.778118009372 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 C5 Shell 5 SP 6 bf 11 - 14 -0.678092317989 2.833801183531 -0.902922988577 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 C6 Shell 6 SP 6 bf 15 - 18 0.678092317989 -2.833801183531 -0.902922988577 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 19 - 19 -1.666899075926 4.619065145517 -0.865306100175 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 H8 Shell 8 S 6 bf 20 - 20 0.320181967873 2.500895689605 -2.654096291125 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 21 - 21 -0.320181967873 -2.500895689605 -2.654096291125 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 1.666899075926 -4.619065145517 -0.865306100175 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 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6095707708 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) 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= 12 J= 10 Cut=1.00D-07 Err=3.01D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.464522599756E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03428 -0.94200 -0.80283 -0.68312 -0.61421 Alpha occ. eigenvalues -- -0.54483 -0.53671 -0.47184 -0.43498 -0.41332 Alpha occ. eigenvalues -- -0.35899 Alpha virt. eigenvalues -- 0.01943 0.06360 0.15999 0.19574 0.21083 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23333 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03428 -0.94200 -0.80283 -0.68312 -0.61421 1 1 C 1S 0.50842 -0.32404 -0.28400 0.30965 -0.00228 2 1PX -0.05400 -0.05406 0.05739 0.16701 0.19896 3 1PY 0.04000 0.22019 -0.22561 -0.10098 -0.24302 4 1PZ -0.08921 0.10312 -0.23129 0.13390 0.30516 5 2 H 1S 0.18137 -0.13798 -0.19869 0.27752 0.26572 6 3 C 1S 0.50842 0.32404 -0.28400 -0.30965 -0.00228 7 1PX 0.05400 -0.05406 -0.05739 0.16701 -0.19896 8 1PY -0.04000 0.22019 0.22561 -0.10098 0.24302 9 1PZ -0.08921 -0.10312 -0.23129 -0.13390 0.30516 10 4 H 1S 0.18137 0.13798 -0.19869 -0.27752 0.26572 11 5 C 1S 0.36778 0.47759 0.37315 0.22772 0.04129 12 1PX 0.01363 -0.01791 -0.01348 0.07390 -0.19364 13 1PY -0.11814 -0.03549 0.10685 0.15865 0.30439 14 1PZ 0.10336 0.09704 -0.13102 -0.29625 0.14092 15 6 C 1S 0.36778 -0.47759 0.37315 -0.22772 0.04129 16 1PX -0.01363 -0.01791 0.01348 0.07390 0.19364 17 1PY 0.11814 -0.03549 -0.10685 0.15865 -0.30439 18 1PZ 0.10336 -0.09704 -0.13102 0.29625 0.14092 19 7 H 1S 0.12214 0.21093 0.22888 0.17465 0.25328 20 8 H 1S 0.14534 0.17418 0.22757 0.26519 -0.14751 21 9 H 1S 0.14534 -0.17418 0.22757 -0.26519 -0.14751 22 10 H 1S 0.12214 -0.21093 0.22888 -0.17465 0.25328 6 7 8 9 10 O O O O O Eigenvalues -- -0.54483 -0.53671 -0.47184 -0.43498 -0.41332 1 1 C 1S 0.00866 0.05356 0.08177 0.05075 -0.02547 2 1PX 0.09203 -0.22361 0.22098 -0.22500 0.34678 3 1PY -0.29669 -0.11559 0.13185 0.34963 0.19727 4 1PZ -0.30621 -0.24136 0.20664 -0.14852 -0.32685 5 2 H 1S -0.11281 -0.17842 0.25736 -0.23392 -0.14550 6 3 C 1S 0.00866 -0.05356 -0.08177 0.05075 0.02547 7 1PX -0.09203 -0.22361 0.22098 0.22500 0.34678 8 1PY 0.29669 -0.11559 0.13185 -0.34963 0.19727 9 1PZ -0.30621 0.24136 -0.20664 -0.14852 0.32685 10 4 H 1S -0.11281 0.17842 -0.25736 -0.23392 0.14550 11 5 C 1S -0.01893 -0.01254 0.01540 -0.00805 -0.04586 12 1PX -0.11179 -0.27746 -0.13916 -0.21387 0.36579 13 1PY -0.19857 0.38337 0.15801 0.25907 0.26321 14 1PZ 0.40268 -0.07136 0.38443 0.11582 0.06704 15 6 C 1S -0.01893 0.01254 -0.01540 -0.00805 0.04586 16 1PX 0.11179 -0.27746 -0.13916 0.21387 0.36579 17 1PY 0.19857 0.38337 0.15801 -0.25907 0.26321 18 1PZ 0.40268 0.07136 -0.38443 0.11582 -0.06704 19 7 H 1S -0.09522 0.32546 0.17141 0.27261 0.01832 20 8 H 1S -0.27100 -0.09248 -0.31051 -0.21709 0.04658 21 9 H 1S -0.27100 0.09248 0.31051 -0.21709 -0.04658 22 10 H 1S -0.09522 -0.32546 -0.17141 0.27261 -0.01832 11 12 13 14 15 O V V V V Eigenvalues -- -0.35899 0.01943 0.06360 0.15999 0.19574 1 1 C 1S -0.00547 0.00902 0.00688 0.27188 -0.03609 2 1PX -0.37723 -0.36928 0.44384 -0.28682 -0.17882 3 1PY -0.19283 -0.20485 0.23363 0.51414 -0.10291 4 1PZ 0.11066 0.16873 -0.21620 -0.02113 -0.35059 5 2 H 1S -0.06057 0.04698 0.06012 0.05926 0.39837 6 3 C 1S -0.00547 -0.00902 0.00688 -0.27188 -0.03609 7 1PX 0.37723 -0.36928 -0.44384 -0.28682 0.17882 8 1PY 0.19283 -0.20485 -0.23363 0.51414 0.10291 9 1PZ 0.11066 -0.16873 -0.21620 0.02113 -0.35059 10 4 H 1S -0.06057 -0.04698 0.06012 -0.05926 0.39837 11 5 C 1S 0.02269 0.02399 -0.03304 0.00372 -0.08196 12 1PX 0.45057 0.43617 0.35993 -0.06969 0.08110 13 1PY 0.21384 0.21579 0.22318 0.12083 0.04361 14 1PZ 0.23481 0.23124 0.13211 0.00098 -0.29737 15 6 C 1S 0.02269 -0.02399 -0.03304 -0.00372 -0.08196 16 1PX -0.45057 0.43617 -0.35993 -0.06969 -0.08110 17 1PY -0.21384 0.21579 -0.22318 0.12083 -0.04361 18 1PZ 0.23481 -0.23124 0.13211 -0.00098 -0.29737 19 7 H 1S -0.01037 -0.00733 0.01034 -0.21667 0.08789 20 8 H 1S -0.00858 0.00157 -0.00259 0.09536 -0.25134 21 9 H 1S -0.00858 -0.00157 -0.00259 -0.09536 -0.25134 22 10 H 1S -0.01037 0.00733 0.01034 0.21667 0.08789 16 17 18 19 20 V V V V V Eigenvalues -- 0.21083 0.21446 0.21753 0.23287 0.23333 1 1 C 1S -0.24567 0.39055 0.26634 0.04295 -0.23225 2 1PX -0.06086 0.01376 0.00961 -0.15027 -0.06936 3 1PY -0.06915 -0.15481 -0.18133 0.18621 0.19338 4 1PZ -0.29851 -0.22556 -0.14667 -0.12044 0.03882 5 2 H 1S 0.43721 -0.15003 -0.10861 0.14944 0.18407 6 3 C 1S 0.24567 -0.39055 0.26634 -0.04295 -0.23225 7 1PX -0.06086 0.01376 -0.00961 -0.15027 0.06936 8 1PY -0.06915 -0.15481 0.18133 0.18621 -0.19338 9 1PZ 0.29851 0.22556 -0.14667 0.12044 0.03882 10 4 H 1S -0.43721 0.15003 -0.10861 -0.14944 0.18407 11 5 C 1S -0.07967 0.19046 -0.09240 -0.17729 0.40690 12 1PX -0.12653 -0.04363 -0.17400 0.20919 -0.08966 13 1PY 0.04446 -0.25081 0.40935 -0.32317 0.09722 14 1PZ 0.18209 0.36109 -0.12668 -0.07864 0.09250 15 6 C 1S 0.07967 -0.19046 -0.09240 0.17729 0.40690 16 1PX -0.12653 -0.04363 0.17400 0.20919 0.08966 17 1PY 0.04446 -0.25081 -0.40935 -0.32317 -0.09722 18 1PZ -0.18209 -0.36109 -0.12668 0.07864 0.09250 19 7 H 1S -0.04513 0.02345 -0.34979 0.45964 -0.39272 20 8 H 1S 0.30227 0.13383 0.13418 -0.08347 -0.15040 21 9 H 1S -0.30227 -0.13383 0.13418 0.08347 -0.15040 22 10 H 1S 0.04513 -0.02345 -0.34979 -0.45964 -0.39272 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.17870 0.01345 2 1PX -0.13760 0.07064 3 1PY 0.07448 0.04394 4 1PZ -0.15711 0.28327 5 2 H 1S 0.27913 -0.20735 6 3 C 1S -0.17870 -0.01345 7 1PX 0.13760 0.07064 8 1PY -0.07448 0.04394 9 1PZ -0.15711 -0.28327 10 4 H 1S 0.27913 0.20735 11 5 C 1S -0.20232 -0.37803 12 1PX -0.16261 -0.08539 13 1PY 0.03116 0.04322 14 1PZ 0.30184 0.14915 15 6 C 1S -0.20232 0.37803 16 1PX 0.16261 -0.08539 17 1PY -0.03116 0.04322 18 1PZ 0.30184 -0.14915 19 7 H 1S 0.02538 0.16882 20 8 H 1S 0.42531 0.40848 21 9 H 1S 0.42531 -0.40848 22 10 H 1S 0.02538 -0.16882 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX 0.02745 0.99419 3 1PY -0.00372 -0.00414 0.97469 4 1PZ 0.05837 0.03766 -0.01623 1.03798 5 2 H 1S 0.56272 0.39378 -0.16336 0.68035 0.85877 6 3 C 1S 0.26150 -0.23852 0.40850 -0.02301 -0.02064 7 1PX 0.23852 0.00541 0.38262 -0.02535 0.00670 8 1PY -0.40850 0.38262 -0.46133 0.01563 0.03316 9 1PZ -0.02301 0.02535 -0.01563 0.09259 0.01342 10 4 H 1S -0.02064 -0.00670 -0.03316 0.01342 -0.00240 11 5 C 1S -0.00452 0.00759 -0.00897 0.00786 0.03270 12 1PX -0.01992 -0.00145 -0.00674 -0.02926 -0.05501 13 1PY 0.01307 -0.03055 0.02012 -0.00724 -0.06007 14 1PZ 0.00050 0.01358 -0.00272 -0.01070 0.00359 15 6 C 1S 0.32542 -0.00247 -0.31536 -0.39590 -0.00799 16 1PX -0.00756 0.68724 0.30464 -0.26393 -0.01120 17 1PY 0.33644 0.30608 -0.00169 -0.50606 -0.00835 18 1PZ 0.38958 -0.26416 -0.49650 -0.19106 -0.02166 19 7 H 1S 0.05261 -0.04007 0.06932 -0.00601 -0.01135 20 8 H 1S -0.01915 0.01219 -0.02603 0.00013 0.00638 21 9 H 1S 0.00428 -0.00016 0.01193 0.01452 0.08890 22 10 H 1S -0.01425 0.00304 -0.00029 0.00992 -0.02233 6 7 8 9 10 6 3 C 1S 1.10585 7 1PX -0.02745 0.99419 8 1PY 0.00372 -0.00414 0.97469 9 1PZ 0.05837 -0.03766 0.01623 1.03798 10 4 H 1S 0.56272 -0.39378 0.16336 0.68035 0.85877 11 5 C 1S 0.32542 0.00247 0.31536 -0.39590 -0.00799 12 1PX 0.00756 0.68724 0.30464 0.26393 0.01120 13 1PY -0.33644 0.30608 -0.00169 0.50606 0.00835 14 1PZ 0.38958 0.26416 0.49650 -0.19106 -0.02166 15 6 C 1S -0.00452 -0.00759 0.00897 0.00786 0.03270 16 1PX 0.01992 -0.00145 -0.00674 0.02926 0.05501 17 1PY -0.01307 -0.03055 0.02012 0.00724 0.06007 18 1PZ 0.00050 -0.01358 0.00272 -0.01070 0.00359 19 7 H 1S -0.01425 -0.00304 0.00029 0.00992 -0.02233 20 8 H 1S 0.00428 0.00016 -0.01193 0.01452 0.08890 21 9 H 1S -0.01915 -0.01219 0.02603 0.00013 0.00638 22 10 H 1S 0.05261 0.04007 -0.06932 -0.00601 -0.01135 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX -0.00223 1.07010 13 1PY 0.04049 -0.03715 1.07589 14 1PZ -0.05132 -0.04181 0.03506 1.06593 15 6 C 1S -0.01060 0.02643 0.02157 0.01819 1.11920 16 1PX -0.02643 -0.12636 -0.04173 -0.08941 0.00223 17 1PY -0.02157 -0.04173 -0.00531 -0.03271 -0.04049 18 1PZ 0.01819 0.08941 0.03271 0.04770 -0.05132 19 7 H 1S 0.55678 -0.40225 0.70267 0.04351 0.00386 20 8 H 1S 0.55356 0.40545 -0.15678 -0.68634 0.00229 21 9 H 1S 0.00229 -0.00411 -0.01130 -0.00111 0.55356 22 10 H 1S 0.00386 -0.00894 -0.00493 -0.00700 0.55678 16 17 18 19 20 16 1PX 1.07010 17 1PY -0.03715 1.07589 18 1PZ 0.04181 -0.03506 1.06593 19 7 H 1S 0.00894 0.00493 -0.00700 0.85116 20 8 H 1S 0.00411 0.01130 -0.00111 -0.00045 0.84623 21 9 H 1S -0.40545 0.15678 -0.68634 -0.00279 0.01501 22 10 H 1S 0.40225 -0.70267 0.04351 0.00861 -0.00279 21 22 21 9 H 1S 0.84623 22 10 H 1S -0.00045 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX 0.00000 0.99419 3 1PY 0.00000 0.00000 0.97469 4 1PZ 0.00000 0.00000 0.00000 1.03798 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 1.10585 7 1PX 0.00000 0.99419 8 1PY 0.00000 0.00000 0.97469 9 1PZ 0.00000 0.00000 0.00000 1.03798 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 1.11920 12 1PX 0.00000 1.07010 13 1PY 0.00000 0.00000 1.07589 14 1PZ 0.00000 0.00000 0.00000 1.06593 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.11920 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 1PX 1.07010 17 1PY 0.00000 1.07589 18 1PZ 0.00000 0.00000 1.06593 19 7 H 1S 0.00000 0.00000 0.00000 0.85116 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84623 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 0.84623 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.10585 2 1PX 0.99419 3 1PY 0.97469 4 1PZ 1.03798 5 2 H 1S 0.85877 6 3 C 1S 1.10585 7 1PX 0.99419 8 1PY 0.97469 9 1PZ 1.03798 10 4 H 1S 0.85877 11 5 C 1S 1.11920 12 1PX 1.07010 13 1PY 1.07589 14 1PZ 1.06593 15 6 C 1S 1.11920 16 1PX 1.07010 17 1PY 1.07589 18 1PZ 1.06593 19 7 H 1S 0.85116 20 8 H 1S 0.84623 21 9 H 1S 0.84623 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112714 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858770 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112714 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858770 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331123 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.331123 7 H 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 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.851165 0.000000 0.000000 0.000000 8 H 0.000000 0.846228 0.000000 0.000000 9 H 0.000000 0.000000 0.846228 0.000000 10 H 0.000000 0.000000 0.000000 0.851165 Mulliken charges: 1 1 C -0.112714 2 H 0.141230 3 C -0.112714 4 H 0.141230 5 C -0.331123 6 C -0.331123 7 H 0.148835 8 H 0.153772 9 H 0.153772 10 H 0.148835 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028516 3 C 0.028516 5 C -0.028516 6 C -0.028516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1428 Tot= 0.1428 N-N= 7.060957077080D+01 E-N=-1.143397770518D+02 KE=-1.311223688414D+01 Symmetry A KE=-7.239421840810D+00 Symmetry B KE=-5.872815043333D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034285 -1.013599 2 O -0.942000 -0.919933 3 O -0.802834 -0.789252 4 O -0.683119 -0.673571 5 O -0.614206 -0.577694 6 O -0.544827 -0.475387 7 O -0.536709 -0.498300 8 O -0.471840 -0.460859 9 O -0.434984 -0.423355 10 O -0.413319 -0.383745 11 O -0.358990 -0.340424 12 V 0.019432 -0.241454 13 V 0.063596 -0.213471 14 V 0.159994 -0.164501 15 V 0.195738 -0.190171 16 V 0.210834 -0.215749 17 V 0.214461 -0.145162 18 V 0.217527 -0.160795 19 V 0.232865 -0.178376 20 V 0.233334 -0.205470 21 V 0.235899 -0.192384 22 V 0.242623 -0.195030 Total kinetic energy from orbitals=-1.311223688414D+01 1|1| IMPERIAL COLLEGE-CHWS-293|SP|RPM6|ZDO|C4H6|FP1615|23-Feb-2018|0|| # pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Titl e Card Required||0,1|C,0,-1.89560439,0.64102563,0.|H,0,-1.35639439,0.4 2544063,0.926932|C,0,-2.61326639,1.92475963,0.|H,0,-3.15247639,2.14034 463,0.926932|C,0,-2.61326639,2.78247563,-1.020991|C,0,-1.89560439,-0.2 1669037,-1.020991|H,0,-3.13652039,3.72719663,-1.001085|H,0,-2.08500239 ,2.60630963,-1.947672|H,0,-2.42386839,-0.04052437,-1.947672|H,0,-1.372 35039,-1.16141137,-1.001085||Version=EM64W-G09RevD.01|State=1-A|HF=0.0 464523|RMSD=4.706e-009|Dipole=0.,0.,0.0561883|PG=C02 [X(C4H6)]||@ IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 12:16:45 2018.