Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9592. 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 30-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\ Excercise 1\Reactant\jjb215_ex1_butadiene_min_pm6_energy.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 0. 0.93516 0. H -0.5039 1.90709 0. C 1.3335 0.86579 0. H 1.96876 1.73966 0. H 1.88732 -0.06221 0. C -0.90949 -0.21762 0. H -1.972 0.04627 0. C -0.5317 -1.49837 0. H 0.49971 -1.82103 0. H -1.23375 -2.31954 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.935158 0.000000 2 1 0 -0.503902 1.907093 0.000000 3 6 0 1.333496 0.865790 0.000000 4 1 0 1.968755 1.739660 0.000000 5 1 0 1.887317 -0.062206 0.000000 6 6 0 -0.909485 -0.217623 0.000000 7 1 0 -1.972000 0.046266 0.000000 8 6 0 -0.531699 -1.498366 0.000000 9 1 0 0.499705 -1.821028 0.000000 10 1 0 -1.233746 -2.319538 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094794 0.000000 3 C 1.335299 2.111952 0.000000 4 H 2.126786 2.478319 1.080372 0.000000 5 H 2.134643 3.097752 1.080692 1.803705 0.000000 6 C 1.468355 2.163080 2.490933 3.480693 2.801117 7 H 2.163080 2.370230 3.405572 4.289188 3.860841 8 C 2.490932 3.405572 3.011343 4.091098 2.813218 9 H 2.801119 3.860844 2.813219 3.851832 2.240295 10 H 3.480686 4.289182 4.091093 5.170406 3.851828 6 7 8 9 10 6 C 0.000000 7 H 1.094795 0.000000 8 C 1.335300 2.111955 0.000000 9 H 2.134648 3.097759 1.080697 0.000000 10 H 2.126780 2.478315 1.080367 1.803709 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 0.000000 0.935158 0.000000 2 1 0 -0.503902 1.907093 0.000000 3 6 0 1.333496 0.865790 0.000000 4 1 0 1.968755 1.739660 0.000000 5 1 0 1.887317 -0.062206 0.000000 6 6 0 -0.909485 -0.217623 0.000000 7 1 0 -1.972000 0.046266 0.000000 8 6 0 -0.531699 -1.498366 0.000000 9 1 0 0.499705 -1.821028 0.000000 10 1 0 -1.233746 -2.319538 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7039410 5.8644483 4.5699869 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 1.767192447986 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 -0.952236712345 3.603883450895 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 C3 Shell 3 SP 6 bf 6 - 9 2.519942234626 1.636105835778 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 H4 Shell 4 S 6 bf 10 - 10 3.720407826939 3.287480768733 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 H5 Shell 5 S 6 bf 11 - 11 3.566512188758 -0.117552493940 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 -1.718677649617 -0.411247871946 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 -3.726539993925 0.087430139104 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 -1.004765659048 -2.831501414004 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 0.944305411581 -3.441244296967 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 -2.331442276775 -4.383291554709 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 70.7006882673 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=887897. 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) = 0.469142396983E-01 A.U. after 12 cycles NFock= 11 Conv=0.17D-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 -- -1.03444 -0.94036 -0.80963 -0.67666 -0.62061 Alpha occ. eigenvalues -- -0.55079 -0.52090 -0.45601 -0.43939 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01104 0.07396 0.16137 0.18987 0.21339 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03444 -0.94036 -0.80963 -0.67666 -0.62061 1 1 C 1S 0.50457 0.32705 -0.29127 -0.30670 -0.01055 2 1PX 0.04025 0.22275 0.32913 0.00666 -0.05035 3 1PY -0.10445 0.10826 0.02311 -0.21606 0.43080 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.17932 0.14402 -0.20638 -0.26393 0.26154 6 3 C 1S 0.37195 0.47545 0.36560 0.23637 0.05423 7 1PX -0.15391 -0.09563 0.16610 0.34243 0.11632 8 1PY -0.02163 0.04959 -0.01554 -0.09803 0.37134 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.12404 0.21220 0.21788 0.19465 0.26267 11 5 H 1S 0.15112 0.16815 0.23396 0.26254 -0.14141 12 6 C 1S 0.50456 -0.32705 -0.29127 0.30670 -0.01055 13 1PX 0.11095 0.05345 0.05412 -0.21168 -0.43069 14 1PY -0.01484 0.24183 -0.32547 -0.04380 -0.05128 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.17932 -0.14402 -0.20638 0.26393 0.26154 17 8 C 1S 0.37195 -0.47545 0.36560 -0.23637 0.05422 18 1PX -0.01478 0.07048 0.05376 -0.17502 -0.33408 19 1PY 0.15472 -0.08147 -0.15793 0.31022 -0.19954 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.15112 -0.16815 0.23396 -0.26253 -0.14142 22 10 H 1S 0.12404 -0.21220 0.21788 -0.19466 0.26267 6 7 8 9 10 O O O O O Eigenvalues -- -0.55079 -0.52090 -0.45601 -0.43939 -0.43741 1 1 C 1S 0.01049 -0.04942 -0.08355 -0.05111 0.00000 2 1PX 0.42951 -0.21751 0.28328 0.14369 0.00000 3 1PY 0.03918 0.18937 -0.21774 0.42403 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.55578 5 2 H 1S -0.11686 0.16704 -0.31694 0.23580 0.00000 6 3 C 1S -0.01542 -0.04072 0.03631 0.00189 0.00000 7 1PX -0.42407 0.27987 -0.23965 -0.10863 0.00000 8 1PY 0.18333 0.41104 0.32989 -0.33226 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.43716 10 4 H 1S -0.08498 0.33756 0.11952 -0.27502 0.00000 11 5 H 1S -0.28163 -0.15362 -0.28817 0.20858 0.00000 12 6 C 1S 0.01049 0.04942 0.08355 -0.05111 0.00000 13 1PX 0.06184 0.23479 -0.27769 -0.37895 0.00000 14 1PY -0.42684 -0.16748 0.22482 -0.23843 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.55578 16 7 H 1S -0.11686 -0.16704 0.31695 0.23579 0.00000 17 8 C 1S -0.01542 0.04072 -0.03631 0.00189 0.00000 18 1PX -0.27698 0.33462 0.37661 0.29785 0.00000 19 1PY 0.36977 0.36784 -0.15630 0.18297 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.43716 21 9 H 1S -0.28163 0.15362 0.28818 0.20858 0.00000 22 10 H 1S -0.08498 -0.33756 -0.11952 -0.27502 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01104 0.07396 0.16137 0.18987 1 1 C 1S 0.00000 0.00000 0.00000 -0.27643 -0.02243 2 1PX 0.00000 0.00000 0.00000 0.34233 0.32571 3 1PY 0.00000 0.00000 0.00000 0.47424 -0.23740 4 1PZ 0.42472 -0.43716 0.56534 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 -0.05687 0.39937 6 3 C 1S 0.00000 0.00000 0.00000 0.01008 -0.09271 7 1PX 0.00000 0.00000 0.00000 0.08240 0.26683 8 1PY 0.00000 0.00000 0.00000 0.11492 -0.18125 9 1PZ 0.56534 0.55578 -0.42472 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 -0.22256 0.08030 11 5 H 1S 0.00000 0.00000 0.00000 0.09287 -0.24177 12 6 C 1S 0.00000 0.00000 0.00000 0.27643 -0.02243 13 1PX 0.00000 0.00000 0.00000 0.38156 0.30669 14 1PY 0.00000 0.00000 0.00000 0.44330 -0.26152 15 1PZ -0.42472 -0.43716 -0.56534 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.05687 0.39938 17 8 C 1S 0.00000 0.00000 0.00000 -0.01008 -0.09271 18 1PX 0.00000 0.00000 0.00000 0.09259 0.23837 19 1PY 0.00000 0.00000 0.00000 0.10688 -0.21732 20 1PZ -0.56534 0.55578 0.42472 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 -0.09287 -0.24178 22 10 H 1S 0.00000 0.00000 0.00000 0.22256 0.08030 16 17 18 19 20 V V V V V Eigenvalues -- 0.21339 0.21557 0.21592 0.23005 0.23271 1 1 C 1S 0.34817 0.29950 -0.25774 -0.01752 -0.04053 2 1PX -0.17046 0.34449 -0.22737 -0.13469 0.04372 3 1PY 0.14247 -0.07437 -0.02478 0.05740 0.27003 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.45333 -0.01880 0.10181 -0.07574 -0.15795 6 3 C 1S -0.13013 -0.16657 0.11841 0.42468 -0.19098 7 1PX 0.03515 0.44001 -0.34708 0.16994 -0.17319 8 1PY 0.18373 -0.13606 -0.29829 -0.06831 -0.34212 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S -0.06454 0.00028 0.33825 -0.32309 0.46042 11 5 H 1S 0.26035 -0.21390 -0.18216 -0.39277 -0.05630 12 6 C 1S -0.34821 -0.29963 -0.25754 -0.01752 0.04066 13 1PX 0.17822 -0.15250 -0.02876 -0.08726 0.25232 14 1PY -0.13258 0.31783 0.22677 0.11763 0.10533 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.45334 0.01885 0.10174 -0.07581 0.15778 17 8 C 1S 0.13016 0.16661 0.11833 0.42464 0.19102 18 1PX 0.17053 -0.23463 0.20942 0.10605 -0.29226 19 1PY 0.07699 0.39647 0.40676 -0.14931 -0.24813 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S -0.26039 0.21382 -0.18223 -0.39279 0.05613 22 10 H 1S 0.06457 -0.00011 0.33822 -0.32298 -0.46041 21 22 V V Eigenvalues -- 0.23402 0.24474 1 1 C 1S -0.30093 -0.02263 2 1PX -0.08058 0.23647 3 1PY -0.24763 -0.18630 4 1PZ 0.00000 0.00000 5 2 H 1S 0.33461 0.21731 6 3 C 1S 0.14783 -0.36584 7 1PX -0.15201 -0.07819 8 1PY 0.30139 0.16643 9 1PZ 0.00000 0.00000 10 4 H 1S -0.24503 0.15221 11 5 H 1S 0.18350 0.41335 12 6 C 1S -0.30091 0.02262 13 1PX 0.22219 -0.23620 14 1PY 0.13603 0.18662 15 1PZ 0.00000 0.00000 16 7 H 1S 0.33469 -0.21729 17 8 C 1S 0.14789 0.36582 18 1PX -0.32863 0.18002 19 1PY 0.07759 -0.03731 20 1PZ 0.00000 0.00000 21 9 H 1S 0.18355 -0.41331 22 10 H 1S -0.24522 -0.15221 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10542 2 1PX -0.03996 0.98966 3 1PY 0.05053 -0.04146 1.04010 4 1PZ 0.00000 0.00000 0.00000 0.97855 5 2 H 1S 0.56166 -0.37196 0.71568 0.00000 0.86232 6 3 C 1S 0.32466 0.50569 -0.04412 0.00000 -0.00909 7 1PX -0.51254 -0.60583 0.05637 0.00000 0.02207 8 1PY 0.01401 0.04150 0.12145 0.00000 -0.01240 9 1PZ 0.00000 0.00000 0.00000 0.96615 0.00000 10 4 H 1S -0.01490 -0.00708 0.00821 0.00000 -0.02250 11 5 H 1S 0.00425 -0.01959 0.00249 0.00000 0.08904 12 6 C 1S 0.26362 -0.27151 -0.39149 0.00000 -0.02344 13 1PX 0.31756 -0.20633 -0.39539 0.00000 -0.01941 14 1PY 0.35516 -0.33807 -0.38183 0.00000 -0.01618 15 1PZ 0.00000 0.00000 0.00000 0.25701 0.00000 16 7 H 1S -0.02344 0.01122 0.02264 0.00000 -0.01269 17 8 C 1S -0.00325 -0.00081 0.01673 0.00000 0.03979 18 1PX -0.01799 0.01237 0.00224 0.00000 -0.01129 19 1PY -0.01242 0.01808 0.02830 0.00000 0.05092 20 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 21 9 H 1S -0.02033 0.01645 0.02194 0.00000 0.00664 22 10 H 1S 0.05298 -0.04307 -0.06705 0.00000 -0.01326 6 7 8 9 10 6 3 C 1S 1.12018 7 1PX 0.06299 1.03722 8 1PY -0.00279 -0.00008 1.14490 9 1PZ 0.00000 0.00000 0.00000 1.02145 10 4 H 1S 0.55665 0.45151 0.67378 0.00000 0.85173 11 5 H 1S 0.55322 0.39163 -0.71191 0.00000 -0.00074 12 6 C 1S -0.00325 0.00789 0.02039 0.00000 0.05298 13 1PX -0.01646 0.02284 0.00475 0.00000 0.05519 14 1PY -0.00311 0.02058 0.01783 0.00000 0.05749 15 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 16 7 H 1S 0.03979 -0.05215 -0.00087 0.00000 -0.01326 17 8 C 1S -0.01941 0.00150 0.01462 0.00000 0.00667 18 1PX -0.01387 -0.01165 0.01624 0.00000 0.00521 19 1PY -0.00486 0.00896 -0.00562 0.00000 -0.00158 20 1PZ 0.00000 0.00000 0.00000 -0.25701 0.00000 21 9 H 1S 0.00204 -0.00792 -0.00948 0.00000 -0.00268 22 10 H 1S 0.00667 0.00275 -0.00470 0.00000 0.00713 11 12 13 14 15 11 5 H 1S 0.84848 12 6 C 1S -0.02033 1.10542 13 1PX -0.01751 -0.05844 1.05614 14 1PY -0.02111 0.02710 -0.02555 0.97362 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97855 16 7 H 1S 0.00664 0.56166 -0.78259 0.19520 0.00000 17 8 C 1S 0.00204 0.32466 0.16059 -0.48154 0.00000 18 1PX 0.00738 -0.13290 0.05991 0.20081 0.00000 19 1PY 0.00990 0.49521 0.21567 -0.54430 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96615 21 9 H 1S 0.03310 0.00425 -0.00698 0.01847 0.00000 22 10 H 1S -0.00268 -0.01490 -0.00963 0.00497 0.00000 16 17 18 19 20 16 7 H 1S 0.86232 17 8 C 1S -0.00909 1.12018 18 1PX 0.01720 0.01737 1.13911 19 1PY -0.01858 -0.06061 0.02430 1.04302 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02145 21 9 H 1S 0.08904 0.55322 0.78350 -0.21520 0.00000 22 10 H 1S -0.02250 0.55665 -0.55021 -0.59591 0.00000 21 22 21 9 H 1S 0.84848 22 10 H 1S -0.00074 0.85173 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10542 2 1PX 0.00000 0.98966 3 1PY 0.00000 0.00000 1.04010 4 1PZ 0.00000 0.00000 0.00000 0.97855 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86232 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 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 C 1S 1.12018 7 1PX 0.00000 1.03722 8 1PY 0.00000 0.00000 1.14490 9 1PZ 0.00000 0.00000 0.00000 1.02145 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85173 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 0.84848 12 6 C 1S 0.00000 1.10542 13 1PX 0.00000 0.00000 1.05614 14 1PY 0.00000 0.00000 0.00000 0.97362 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97855 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 0.86232 17 8 C 1S 0.00000 1.12018 18 1PX 0.00000 0.00000 1.13911 19 1PY 0.00000 0.00000 0.00000 1.04302 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02145 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 0.85173 Gross orbital populations: 1 1 1 C 1S 1.10542 2 1PX 0.98966 3 1PY 1.04010 4 1PZ 0.97855 5 2 H 1S 0.86232 6 3 C 1S 1.12018 7 1PX 1.03722 8 1PY 1.14490 9 1PZ 1.02145 10 4 H 1S 0.85173 11 5 H 1S 0.84848 12 6 C 1S 1.10542 13 1PX 1.05614 14 1PY 0.97362 15 1PZ 0.97855 16 7 H 1S 0.86232 17 8 C 1S 1.12018 18 1PX 1.13911 19 1PY 1.04302 20 1PZ 1.02145 21 9 H 1S 0.84848 22 10 H 1S 0.85173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113727 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862324 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.323744 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851729 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848476 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113727 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 C 0.000000 0.000000 0.000000 0.000000 4 H 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 0.862324 0.000000 0.000000 0.000000 8 C 0.000000 4.323744 0.000000 0.000000 9 H 0.000000 0.000000 0.848475 0.000000 10 H 0.000000 0.000000 0.000000 0.851730 Mulliken charges: 1 1 C -0.113727 2 H 0.137676 3 C -0.323744 4 H 0.148271 5 H 0.151524 6 C -0.113727 7 H 0.137676 8 C -0.323744 9 H 0.151525 10 H 0.148270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023949 3 C -0.023949 6 C 0.023949 8 C -0.023949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0574 Y= 0.0453 Z= 0.0000 Tot= 0.0732 N-N= 7.070068826726D+01 E-N=-1.145168388083D+02 KE=-1.311495589904D+01 Symmetry A' KE=-1.164026542671D+01 Symmetry A" KE=-1.474690472330D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034436 -1.014436 2 O -0.940364 -0.918026 3 O -0.809633 -0.795560 4 O -0.676663 -0.666208 5 O -0.620607 -0.584028 6 O -0.550786 -0.482112 7 O -0.520898 -0.489661 8 O -0.456012 -0.443482 9 O -0.439391 -0.426620 10 O -0.437408 -0.402449 11 O -0.351679 -0.334896 12 V 0.011035 -0.246704 13 V 0.073961 -0.204909 14 V 0.161367 -0.165059 15 V 0.189868 -0.192097 16 V 0.213388 -0.227178 17 V 0.215572 -0.130120 18 V 0.215924 -0.165452 19 V 0.230048 -0.221606 20 V 0.232713 -0.178879 21 V 0.234021 -0.179245 22 V 0.244736 -0.191822 Total kinetic energy from orbitals=-1.311495589904D+01 1|1| IMPERIAL COLLEGE-CHWS-284|SP|RPM6|ZDO|C4H6|JJB215|30-Nov-2017|0|| # pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Titl e Card Required||0,1|C,0,0.,0.935158,0.|H,0,-0.503902,1.907093,0.|C,0, 1.333496,0.86579,0.|H,0,1.968755,1.73966,0.|H,0,1.887317,-0.062206,0.| C,0,-0.909485,-0.217623,0.|H,0,-1.972,0.046266,0.|C,0,-0.531699,-1.498 366,0.|H,0,0.499705,-1.821028,0.|H,0,-1.233746,-2.319538,0.||Version=E M64W-G09RevD.01|State=1-A'|HF=0.0469142|RMSD=1.717e-009|Dipole=-0.0225 984,0.0178312,0.|PG=CS [SG(C4H6)]||@ ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 14:28:06 2017.