Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6412. 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_moethylene.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 -2.51832 0.18315 0. H -3.42013 0.78034 0.00025 H -1.61568 0.77944 -0.00136 C -2.51832 -1.14427 0. H -3.42095 -1.74055 -0.00136 H -1.6165 -1.74145 0.00025 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.518315 0.183150 0.000000 2 1 0 -3.420130 0.780337 0.000247 3 1 0 -1.615682 0.779435 -0.001361 4 6 0 -2.518315 -1.144268 0.000000 5 1 0 -3.420948 -1.740553 -0.001361 6 1 0 -1.616500 -1.741455 0.000247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081620 0.000000 3 H 1.081806 1.804449 0.000000 4 C 1.327418 2.125412 2.124943 0.000000 5 H 2.124943 2.520891 3.099891 1.081806 0.000000 6 H 2.125412 3.100406 2.520891 1.081620 1.804449 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 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 0.000000 0.663709 -0.000139 2 1 0 0.901815 1.260896 -0.000386 3 1 0 -0.902633 1.259994 0.001222 4 6 0 0.000000 -0.663709 -0.000139 5 1 0 0.902633 -1.259994 0.001222 6 1 0 -0.901815 -1.260896 -0.000386 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0078069 29.7687158 24.9466919 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 1.254228241931 -0.000263144364 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 1.704183372528 2.382748122051 -0.000729906719 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 -1.705729168505 2.381043589079 0.002308772903 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 0.000000000000 -1.254228241931 -0.000263144364 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 1.705729168505 -2.381043589079 0.002308772903 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 -1.704183372528 -2.382748122051 -0.000729906719 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 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4968814410 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= T EigKep= 7.07D-01 NBF= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (A) (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=884405. 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= 7 J= 2 Cut=1.00D-07 Err=1.33D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251116745315E-01 A.U. after 10 cycles NFock= 9 Conv=0.16D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (B) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98714 -0.75692 -0.58862 -0.53145 -0.44266 Alpha occ. eigenvalues -- -0.39226 Alpha virt. eigenvalues -- 0.04254 0.20069 0.21091 0.23161 0.23859 Alpha virt. eigenvalues -- 0.23908 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98714 -0.75692 -0.58862 -0.53145 -0.44266 1 1 C 1S 0.60029 0.44487 -0.00003 -0.00198 0.00009 2 1PX -0.00002 0.00000 0.56012 0.00031 0.50516 3 1PY -0.18420 0.32484 0.00005 0.61366 -0.00046 4 1PZ 0.00009 0.00011 -0.00022 0.00038 -0.00208 5 2 H 1S 0.22990 0.31361 0.30507 0.24877 0.34961 6 3 H 1S 0.22993 0.31340 -0.30529 0.24804 -0.35013 7 4 C 1S 0.60029 -0.44487 0.00003 -0.00198 0.00009 8 1PX 0.00002 0.00000 0.56012 -0.00031 -0.50516 9 1PY 0.18420 0.32484 0.00005 -0.61366 0.00046 10 1PZ 0.00009 -0.00011 0.00022 0.00038 -0.00208 11 5 H 1S 0.22993 -0.31340 0.30529 0.24804 -0.35013 12 6 H 1S 0.22990 -0.31361 -0.30507 0.24877 0.34961 6 7 8 9 10 O V V V V Eigenvalues -- -0.39226 0.04254 0.20069 0.21091 0.23161 1 1 C 1S -0.00017 -0.00022 0.00068 -0.05948 0.54640 2 1PX 0.00169 0.00054 0.43158 0.00171 -0.00032 3 1PY -0.00039 -0.00021 -0.00258 0.59550 -0.19965 4 1PZ 0.70710 0.70711 -0.00060 0.00027 0.00023 5 2 H 1S 0.00082 -0.00009 -0.39508 -0.26802 -0.28401 6 3 H 1S -0.00095 0.00039 0.39705 -0.26459 -0.28448 7 4 C 1S -0.00017 0.00022 -0.00068 0.05948 -0.54640 8 1PX -0.00169 0.00054 0.43158 0.00171 -0.00032 9 1PY 0.00039 -0.00021 -0.00258 0.59550 -0.19965 10 1PZ 0.70710 -0.70711 0.00060 -0.00027 -0.00023 11 5 H 1S -0.00095 -0.00039 -0.39705 0.26459 0.28448 12 6 H 1S 0.00082 0.00009 0.39508 0.26802 0.28401 11 12 V V Eigenvalues -- 0.23859 0.23908 1 1 C 1S -0.02126 -0.37308 2 1PX 0.49399 -0.02805 3 1PY -0.01688 -0.29867 4 1PZ -0.00030 -0.00018 5 2 H 1S -0.33563 0.38779 6 3 H 1S 0.37760 0.34704 7 4 C 1S -0.02126 -0.37308 8 1PX -0.49399 0.02805 9 1PY 0.01688 0.29867 10 1PZ -0.00030 -0.00018 11 5 H 1S 0.37760 0.34704 12 6 H 1S -0.33563 0.38779 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11653 2 1PX 0.00004 1.13784 3 1PY 0.06544 -0.00002 1.03206 4 1PZ -0.00005 0.00004 -0.00005 1.00000 5 2 H 1S 0.55411 0.69511 0.42409 -0.00013 0.85677 6 3 H 1S 0.55386 -0.69559 0.42363 0.00055 -0.00537 7 4 C 1S 0.32490 0.00009 -0.51260 -0.00024 -0.00392 8 1PX -0.00009 0.11710 0.00013 -0.00053 -0.01161 9 1PY 0.51260 0.00013 -0.60998 0.00019 -0.01654 10 1PZ -0.00024 0.00053 -0.00019 1.00000 0.00000 11 5 H 1S -0.00386 -0.01160 0.01647 0.00014 -0.02599 12 6 H 1S -0.00392 0.01161 0.01654 0.00000 0.09110 6 7 8 9 10 6 3 H 1S 0.85680 7 4 C 1S -0.00386 1.11653 8 1PX 0.01160 -0.00004 1.13784 9 1PY -0.01647 -0.06544 -0.00002 1.03206 10 1PZ 0.00014 -0.00005 -0.00004 0.00005 1.00000 11 5 H 1S 0.09112 0.55386 0.69559 -0.42363 0.00055 12 6 H 1S -0.02599 0.55411 -0.69511 -0.42409 -0.00013 11 12 11 5 H 1S 0.85680 12 6 H 1S -0.00537 0.85677 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11653 2 1PX 0.00000 1.13784 3 1PY 0.00000 0.00000 1.03206 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85677 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85680 7 4 C 1S 0.00000 1.11653 8 1PX 0.00000 0.00000 1.13784 9 1PY 0.00000 0.00000 0.00000 1.03206 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 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 11 12 11 5 H 1S 0.85680 12 6 H 1S 0.00000 0.85677 Gross orbital populations: 1 1 1 C 1S 1.11653 2 1PX 1.13784 3 1PY 1.03206 4 1PZ 1.00000 5 2 H 1S 0.85677 6 3 H 1S 0.85680 7 4 C 1S 1.11653 8 1PX 1.13784 9 1PY 1.03206 10 1PZ 1.00000 11 5 H 1S 0.85680 12 6 H 1S 0.85677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286430 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856765 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856805 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286430 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856805 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856765 Mulliken charges: 1 1 C -0.286430 2 H 0.143235 3 H 0.143195 4 C -0.286430 5 H 0.143195 6 H 0.143235 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0019 Tot= 0.0019 N-N= 2.749688144098D+01 E-N=-4.056030237436D+01 KE=-6.985148256398D+00 Symmetry A KE=-4.398227300742D+00 Symmetry B KE=-2.586920955655D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987137 -0.958188 2 O -0.756920 -0.745411 3 O -0.588616 -0.548049 4 O -0.531451 -0.456637 5 O -0.442660 -0.437510 6 O -0.392260 -0.346778 7 V 0.042543 -0.210571 8 V 0.200694 -0.204033 9 V 0.210915 -0.127130 10 V 0.231609 -0.190918 11 V 0.238593 -0.160207 12 V 0.239081 -0.189403 Total kinetic energy from orbitals=-6.985148256398D+00 1|1| IMPERIAL COLLEGE-CHWS-293|SP|RPM6|ZDO|C2H4|FP1615|23-Feb-2018|0|| # pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Titl e Card Required||0,1|C,0,-2.51831501,0.18315018,0.|H,0,-3.42013001,0.7 8033718,0.000247|H,0,-1.61568201,0.77943518,-0.001361|C,0,-2.51831501, -1.14426782,0.|H,0,-3.42094801,-1.74055282,-0.001361|H,0,-1.61650001,- 1.74145482,0.000247||Version=EM64W-G09RevD.01|State=1-A|HF=0.0251117|R MSD=1.554e-009|Dipole=0.,0.,-0.0007471|PG=C02 [X(C2H4)]||@ "A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG 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 12:28:40 2018.