Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13256. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extensi on\E1_alkeneenegy_vhp115.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 -0.63927 0.41096 0. C 0.68822 0.41096 -0.00007 H -1.2361 -0.49088 0.00007 H 1.28506 -0.49088 0.00018 H -1.2361 1.3128 0.00006 H 1.28506 1.31279 0.00018 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639269 0.410959 0.000000 2 6 0 0.688225 0.410959 -0.000073 3 1 0 -1.236104 -0.490875 0.000065 4 1 0 1.285059 -0.490877 0.000178 5 1 0 -1.236099 1.312796 0.000063 6 1 0 1.285057 1.312795 0.000180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327494 0.000000 3 H 1.081442 2.125170 0.000000 4 H 2.125170 1.081443 2.521163 0.000000 5 H 1.081442 2.125167 1.803671 3.099915 0.000000 6 H 2.125168 1.081442 3.099916 1.803672 2.521156 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 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 -0.663747 0.000000 -0.000003 2 6 0 0.663747 0.000000 -0.000076 3 1 0 -1.260582 -0.901834 0.000062 4 1 0 1.260581 -0.901836 0.000175 5 1 0 -1.260577 0.901837 0.000060 6 1 0 1.260579 0.901836 0.000177 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1406372 29.7642000 24.9469937 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.254300169632 -0.000000515225 -0.000005669178 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 C2 Shell 2 SP 6 bf 5 - 8 1.254299933417 -0.000000193422 -0.000143619186 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 H3 Shell 3 S 6 bf 9 - 9 -2.382154647536 -1.704219937231 0.000117163020 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 H4 Shell 4 S 6 bf 10 - 10 2.382152958829 -1.704223105519 0.000330702073 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 -2.382145636140 1.704224286598 0.000113383568 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 2.382148742142 1.704223008035 0.000334481526 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 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4980947258 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= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. 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) = 0.251114954183E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98722 -0.75711 -0.58861 -0.53156 -0.44269 Alpha occ. eigenvalues -- -0.39226 Alpha virt. eigenvalues -- 0.04251 0.20072 0.21095 0.23162 0.23862 Alpha virt. eigenvalues -- 0.23917 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98722 -0.75711 -0.58861 -0.53156 -0.44269 1 1 C 1S 0.60028 0.44484 0.00000 0.00213 0.00000 2 1PX 0.18407 -0.32481 0.00000 0.61369 0.00000 3 1PY 0.00000 0.00000 0.56014 0.00000 0.50518 4 1PZ 0.00000 0.00001 0.00000 -0.00011 0.00000 5 2 C 1S 0.60027 -0.44484 0.00000 0.00213 0.00000 6 1PX -0.18407 -0.32481 0.00000 -0.61369 0.00000 7 1PY 0.00000 0.00000 0.56014 0.00000 -0.50518 8 1PZ 0.00005 -0.00005 0.00000 -0.00011 0.00000 9 3 H 1S 0.22999 0.31354 -0.30516 -0.24837 -0.34985 10 4 H 1S 0.22999 -0.31354 -0.30516 -0.24837 0.34985 11 5 H 1S 0.22999 0.31354 0.30516 -0.24837 0.34985 12 6 H 1S 0.22999 -0.31354 0.30516 -0.24837 -0.34985 6 7 8 9 10 O V V V V Eigenvalues -- -0.39226 0.04251 0.20072 0.21095 0.23162 1 1 C 1S 0.00000 -0.00002 0.00000 0.06120 -0.54623 2 1PX 0.00011 0.00004 0.00000 0.59616 -0.19772 3 1PY 0.00000 0.00000 0.43156 0.00000 0.00001 4 1PZ 0.70711 0.70711 0.00000 -0.00008 -0.00002 5 2 C 1S -0.00010 0.00011 0.00000 -0.06120 0.54624 6 1PX -0.00011 0.00008 -0.00001 0.59616 -0.19771 7 1PY 0.00000 0.00000 0.43156 0.00000 -0.00001 8 1PZ 0.70711 -0.70711 0.00000 0.00008 0.00011 9 3 H 1S -0.00003 0.00002 0.39607 0.26537 0.28508 10 4 H 1S -0.00001 -0.00006 0.39608 -0.26537 -0.28509 11 5 H 1S -0.00003 0.00002 -0.39608 0.26537 0.28506 12 6 H 1S -0.00001 -0.00006 -0.39607 -0.26538 -0.28507 11 12 V V Eigenvalues -- 0.23862 0.23917 1 1 C 1S 0.00005 0.37372 2 1PX -0.00003 -0.29916 3 1PY 0.49476 -0.00005 4 1PZ 0.00000 0.00000 5 2 C 1S 0.00003 0.37371 6 1PX 0.00004 0.29916 7 1PY -0.49476 0.00006 8 1PZ 0.00000 0.00011 9 3 H 1S 0.35717 -0.36804 10 4 H 1S -0.35725 -0.36795 11 5 H 1S -0.35727 -0.36796 12 6 H 1S 0.35718 -0.36803 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11643 2 1PX -0.06537 1.03200 3 1PY 0.00000 0.00000 1.13793 4 1PZ 0.00001 0.00002 0.00000 1.00000 5 2 C 1S 0.32491 0.51258 0.00000 -0.00015 1.11643 6 1PX -0.51258 -0.61001 0.00000 -0.00003 0.06537 7 1PY 0.00000 0.00000 0.11709 0.00000 0.00000 8 1PZ 0.00001 0.00008 0.00000 1.00000 -0.00004 9 3 H 1S 0.55400 -0.42386 -0.69534 0.00002 -0.00390 10 4 H 1S -0.00390 -0.01650 0.01161 0.00004 0.55400 11 5 H 1S 0.55400 -0.42386 0.69534 0.00002 -0.00390 12 6 H 1S -0.00390 -0.01650 -0.01161 0.00004 0.55400 6 7 8 9 10 6 1PX 1.03200 7 1PY 0.00000 1.13793 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.01650 0.01161 0.00000 0.85682 10 4 H 1S 0.42386 -0.69534 0.00010 -0.02600 0.85682 11 5 H 1S 0.01650 -0.01161 0.00000 -0.00525 0.09109 12 6 H 1S 0.42386 0.69534 0.00010 0.09109 -0.00525 11 12 11 5 H 1S 0.85682 12 6 H 1S -0.02600 0.85682 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11643 2 1PX 0.00000 1.03200 3 1PY 0.00000 0.00000 1.13793 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11643 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.03200 7 1PY 0.00000 1.13793 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.85682 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85682 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 11 12 11 5 H 1S 0.85682 12 6 H 1S 0.00000 0.85682 Gross orbital populations: 1 1 1 C 1S 1.11643 2 1PX 1.03200 3 1PY 1.13793 4 1PZ 1.00000 5 2 C 1S 1.11643 6 1PX 1.03200 7 1PY 1.13793 8 1PZ 1.00000 9 3 H 1S 0.85682 10 4 H 1S 0.85682 11 5 H 1S 0.85682 12 6 H 1S 0.85682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286360 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286360 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856820 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856820 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856820 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856820 Mulliken charges: 1 1 C -0.286360 2 C -0.286360 3 H 0.143180 4 H 0.143180 5 H 0.143180 6 H 0.143180 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0005 Tot= 0.0005 N-N= 2.749809472581D+01 E-N=-4.056148160630D+01 KE=-6.985588531998D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987216 -0.958267 2 O -0.757112 -0.745567 3 O -0.588611 -0.548008 4 O -0.531556 -0.456688 5 O -0.442688 -0.437495 6 O -0.392264 -0.346769 7 V 0.042511 -0.210580 8 V 0.200724 -0.204003 9 V 0.210946 -0.126743 10 V 0.231623 -0.191234 11 V 0.238618 -0.160087 12 V 0.239174 -0.189409 Total kinetic energy from orbitals=-6.985588531998D+00 1|1| IMPERIAL COLLEGE-CHWS-281|SP|RPM6|ZDO|C2H4|VHP115|15-Dec-2017|0|| # pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Titl e Card Required||0,1|C,0,-0.6392694,0.4109589,0.|C,0,0.6882246,0.41095 89,-0.000073|H,0,-1.2361044,-0.4908751,0.000065|H,0,1.2850586,-0.49087 71,0.000178|H,0,-1.2360994,1.3127959,0.000063|H,0,1.2850566,1.3127949, 0.00018||Version=EM64W-G09RevD.01|State=1-A|HF=0.0251115|RMSD=3.377e-0 09|Dipole=0.0000005,0.0000005,0.0002119|PG=C01 [X(C2H4)]||@ WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. 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 Fri Dec 15 11:32:28 2017.