Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10260. 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 12-Dec-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\py714\Desktop\Transition structures\Exercise 2 REAL\tr y 5 CORRECT EXO\dioxole mos.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 0.00003 1.00553 0.67277 C 0.00003 1.00553 -0.67277 C -0.00013 -1.18326 0. H 0.00011 1.73851 1.45002 H 0.00011 1.73851 -1.45002 H -0.93336 -1.76085 0. H 0.93294 -1.7611 0. O 0.00003 -0.30762 -1.16663 O 0.00003 -0.30762 1.16663 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000034 1.005526 0.672773 2 6 0 0.000034 1.005526 -0.672773 3 6 0 -0.000125 -1.183259 0.000000 4 1 0 0.000114 1.738511 1.450020 5 1 0 0.000114 1.738511 -1.450020 6 1 0 -0.933364 -1.760849 0.000000 7 1 0 0.932940 -1.761097 0.000000 8 8 0 0.000034 -0.307615 -1.166625 9 8 0 0.000034 -0.307615 1.166625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345546 0.000000 3 C 2.289848 2.289848 0.000000 4 H 1.068354 2.245778 3.261794 0.000000 5 H 2.245778 1.068354 3.261794 2.900040 0.000000 6 H 2.996112 2.996112 1.097518 3.901213 3.901213 7 H 2.996188 2.996188 1.097500 3.901279 3.901279 8 O 2.260027 1.402936 1.458687 3.321666 2.065658 9 O 1.402936 2.260027 1.458687 2.065658 3.321666 6 7 8 9 6 H 0.000000 7 H 1.866304 0.000000 8 O 2.084259 2.084211 0.000000 9 O 2.084259 2.084211 2.333250 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000034 1.005526 0.672773 2 6 0 0.000034 1.005526 -0.672773 3 6 0 -0.000125 -1.183259 0.000000 4 1 0 0.000114 1.738511 1.450020 5 1 0 0.000114 1.738511 -1.450020 6 1 0 -0.933364 -1.760849 0.000000 7 1 0 0.932940 -1.761097 0.000000 8 8 0 0.000034 -0.307615 -1.166625 9 8 0 0.000034 -0.307615 1.166625 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6846562 8.3679279 4.3916754 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000063952311 1.900169057874 1.271356719600 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 0.000063952311 1.900169057874 -1.271356719600 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 C3 Shell 3 SP 6 bf 9 - 12 -0.000236514144 -2.236035155894 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 13 - 13 0.000215130401 3.285309967387 2.740140687207 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 14 - 14 0.000215130401 3.285309967387 -2.740140687207 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 15 - 15 -1.763802640672 -3.327522072988 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 H7 Shell 7 S 6 bf 16 - 16 1.763000800037 -3.327990725069 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 O8 Shell 8 SP 6 bf 17 - 20 0.000063952311 -0.581307805990 -2.204601749778 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 0.000063952311 -0.581307805990 2.204601749778 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 14 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 14 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1029243885 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= 24 RedAO= T EigKep= 7.07D-01 NBF= 14 10 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 14 10 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (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=888086. 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= 15 J= 13 Cut=1.00D-07 Err=4.94D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.880313628319E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9942 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.18423 -1.07430 -0.98205 -0.88867 -0.81684 Alpha occ. eigenvalues -- -0.66273 -0.63577 -0.58503 -0.58048 -0.50999 Alpha occ. eigenvalues -- -0.49666 -0.47086 -0.46539 -0.32462 Alpha virt. eigenvalues -- 0.02394 0.04730 0.06922 0.09753 0.14993 Alpha virt. eigenvalues -- 0.16277 0.17400 0.18071 0.19875 0.20037 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18423 -1.07430 -0.98205 -0.88867 -0.81684 1 1 C 1S 0.30234 -0.15635 0.46785 0.20704 -0.35751 2 1PX 0.00000 0.00000 0.00001 -0.00001 -0.00001 3 1PY -0.18265 0.14621 0.06717 0.16010 -0.01304 4 1PZ -0.07671 -0.11877 -0.13139 -0.21936 -0.26197 5 2 C 1S 0.30234 0.15635 0.46785 0.20704 0.35751 6 1PX 0.00000 0.00000 0.00001 -0.00001 0.00001 7 1PY -0.18265 -0.14621 0.06717 0.16010 0.01304 8 1PZ 0.07671 -0.11877 0.13139 0.21936 -0.26197 9 3 C 1S 0.32604 0.00000 -0.42044 0.48805 0.00000 10 1PX 0.00003 0.00000 -0.00001 -0.00002 0.00000 11 1PY 0.19675 0.00000 0.02627 -0.12657 0.00000 12 1PZ 0.00000 -0.24422 0.00000 0.00000 0.29842 13 4 H 1S 0.06461 -0.06343 0.19139 0.07324 -0.27376 14 5 H 1S 0.06461 0.06343 0.19139 0.07324 0.27376 15 6 H 1S 0.09983 0.00000 -0.19038 0.25362 0.00000 16 7 H 1S 0.09983 0.00000 -0.19039 0.25363 0.00000 17 8 O 1S 0.48037 0.62727 -0.15193 -0.36155 -0.13932 18 1PX -0.00001 -0.00001 0.00002 -0.00002 0.00002 19 1PY 0.07054 0.06796 0.26706 -0.16029 0.40037 20 1PZ 0.21672 0.09024 -0.05776 0.17371 -0.06487 21 9 O 1S 0.48037 -0.62727 -0.15193 -0.36155 0.13932 22 1PX -0.00001 0.00001 0.00002 -0.00002 -0.00002 23 1PY 0.07054 -0.06796 0.26706 -0.16029 -0.40037 24 1PZ -0.21672 0.09024 0.05776 -0.17371 -0.06487 6 7 8 9 10 O O O O O Eigenvalues -- -0.66273 -0.63577 -0.58503 -0.58048 -0.50999 1 1 C 1S -0.10193 0.00000 -0.01671 0.19201 -0.04044 2 1PX -0.00004 0.21989 0.00007 0.00000 0.00002 3 1PY -0.26821 0.00005 -0.32709 0.33123 0.09699 4 1PZ -0.29013 -0.00008 0.22268 0.13385 0.42779 5 2 C 1S -0.10193 0.00000 -0.01671 -0.19201 -0.04044 6 1PX -0.00004 0.21989 0.00007 0.00000 0.00002 7 1PY -0.26821 0.00005 -0.32709 -0.33123 0.09699 8 1PZ 0.29013 0.00008 -0.22268 0.13385 -0.42779 9 3 C 1S -0.12182 -0.00005 0.15392 0.00000 0.07273 10 1PX 0.00000 0.59809 0.00006 0.00000 0.00006 11 1PY 0.32929 0.00000 -0.33044 0.00000 0.40821 12 1PZ 0.00000 0.00000 0.00000 0.37329 0.00000 13 4 H 1S -0.30205 -0.00001 -0.04866 0.33251 0.26278 14 5 H 1S -0.30205 -0.00001 -0.04866 -0.33251 0.26278 15 6 H 1S -0.18068 -0.32918 0.20738 0.00000 -0.12903 16 7 H 1S -0.18074 0.32907 0.20751 0.00000 -0.12903 17 8 O 1S -0.18847 0.00003 -0.17709 0.08004 -0.14000 18 1PX -0.00003 0.40555 0.00012 0.00006 -0.00002 19 1PY 0.04353 -0.00011 0.44634 0.36628 0.00738 20 1PZ 0.33249 0.00004 0.02688 -0.12122 0.33858 21 9 O 1S -0.18847 0.00003 -0.17709 -0.08004 -0.14000 22 1PX -0.00003 0.40555 0.00012 -0.00006 -0.00002 23 1PY 0.04353 -0.00011 0.44634 -0.36628 0.00738 24 1PZ -0.33249 -0.00004 -0.02688 -0.12122 -0.33858 11 12 13 14 15 O O O O V Eigenvalues -- -0.49666 -0.47086 -0.46539 -0.32462 0.02394 1 1 C 1S -0.07715 -0.00002 -0.00003 0.00000 -0.00002 2 1PX 0.00006 0.47710 -0.20231 -0.47323 0.67755 3 1PY 0.19895 0.00001 0.00003 0.00002 -0.00004 4 1PZ 0.03522 -0.00003 0.00001 0.00002 0.00000 5 2 C 1S 0.07715 -0.00002 0.00003 0.00000 0.00002 6 1PX -0.00006 0.47710 0.20231 -0.47323 -0.67755 7 1PY -0.19895 0.00001 -0.00003 0.00002 0.00004 8 1PZ 0.03522 0.00003 0.00001 -0.00002 0.00000 9 3 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 10 1PX 0.00000 -0.41918 0.00000 -0.13226 0.00000 11 1PY 0.00000 0.00007 0.00000 0.00002 0.00000 12 1PZ -0.23907 0.00000 -0.00006 0.00000 0.00007 13 4 H 1S 0.08375 0.00000 -0.00001 0.00000 0.00001 14 5 H 1S -0.08375 0.00000 0.00001 0.00000 -0.00001 15 6 H 1S 0.00000 0.30749 0.00000 0.16672 0.00000 16 7 H 1S 0.00000 -0.30749 0.00000 -0.16669 0.00000 17 8 O 1S -0.19800 0.00001 -0.00004 0.00001 0.00002 18 1PX -0.00020 0.29996 0.67755 0.48940 0.20231 19 1PY 0.13532 -0.00003 -0.00002 -0.00001 -0.00003 20 1PZ 0.60010 0.00002 0.00021 0.00003 0.00003 21 9 O 1S 0.19800 0.00001 0.00004 0.00001 -0.00002 22 1PX 0.00020 0.29996 -0.67755 0.48940 -0.20231 23 1PY -0.13532 -0.00003 0.00002 -0.00001 0.00003 24 1PZ 0.60010 -0.00002 0.00021 -0.00003 0.00003 16 17 18 19 20 V V V V V Eigenvalues -- 0.04730 0.06922 0.09753 0.14993 0.16277 1 1 C 1S 0.10337 0.14858 -0.12615 -0.32243 -0.43196 2 1PX -0.00005 0.00000 0.00001 -0.00002 -0.00002 3 1PY -0.28657 -0.30134 0.35551 0.33607 -0.20750 4 1PZ 0.16574 0.09386 -0.10692 -0.05538 0.45092 5 2 C 1S -0.10337 0.14858 -0.12615 0.32243 0.43196 6 1PX 0.00005 0.00000 0.00001 0.00002 0.00002 7 1PY 0.28657 -0.30134 0.35551 -0.33607 0.20750 8 1PZ 0.16574 -0.09386 0.10692 -0.05538 0.45092 9 3 C 1S 0.00000 0.31448 0.27121 0.00000 0.00000 10 1PX 0.00000 0.00006 0.00005 0.00000 0.00000 11 1PY 0.00000 0.45173 0.45155 0.00000 0.00000 12 1PZ 0.66793 0.00000 0.00000 0.43603 -0.12362 13 4 H 1S -0.12358 -0.00948 -0.13959 0.09880 0.21117 14 5 H 1S 0.12358 -0.00948 -0.13959 -0.09880 -0.21117 15 6 H 1S 0.00000 -0.08640 0.06824 0.00000 0.00000 16 7 H 1S 0.00000 -0.08640 0.06830 0.00000 0.00000 17 8 O 1S 0.19791 -0.16540 0.02503 -0.03019 0.02510 18 1PX -0.00007 0.00003 0.00002 -0.00003 0.00000 19 1PY -0.02145 -0.15084 0.40138 -0.41742 0.08894 20 1PZ 0.31900 -0.41130 -0.14718 0.00761 -0.07908 21 9 O 1S -0.19791 -0.16540 0.02503 0.03019 -0.02510 22 1PX 0.00007 0.00003 0.00002 0.00003 0.00000 23 1PY 0.02145 -0.15084 0.40138 0.41742 -0.08894 24 1PZ 0.31900 0.41130 0.14718 0.00761 -0.07908 21 22 23 24 V V V V Eigenvalues -- 0.17400 0.18071 0.19875 0.20037 1 1 C 1S -0.00070 0.00002 -0.06065 -0.31073 2 1PX 0.00000 0.00879 -0.00003 -0.00002 3 1PY -0.06051 0.00005 -0.30172 -0.16524 4 1PZ 0.00457 0.00002 -0.40527 -0.30282 5 2 C 1S -0.00070 0.00002 0.06065 -0.31073 6 1PX 0.00000 0.00879 0.00003 -0.00002 7 1PY -0.06051 0.00005 0.30172 -0.16524 8 1PZ -0.00457 -0.00002 -0.40527 0.30282 9 3 C 1S -0.50709 0.00022 0.00000 0.07300 10 1PX 0.00034 0.67014 0.00000 0.00006 11 1PY 0.38875 -0.00024 0.00000 0.03509 12 1PZ 0.00000 0.00000 0.05722 0.00000 13 4 H 1S 0.04306 -0.00006 0.48356 0.51937 14 5 H 1S 0.04306 -0.00006 -0.48356 0.51937 15 6 H 1S 0.53345 0.51875 0.00000 -0.02581 16 7 H 1S 0.53301 -0.51920 0.00000 -0.02588 17 8 O 1S -0.03116 0.00001 0.02844 -0.00187 18 1PX -0.00004 -0.07773 -0.00001 0.00000 19 1PY -0.07020 0.00005 0.00124 0.08976 20 1PZ -0.00998 0.00000 0.06903 -0.05183 21 9 O 1S -0.03116 0.00001 -0.02844 -0.00187 22 1PX -0.00004 -0.07773 0.00001 0.00000 23 1PY -0.07020 0.00005 -0.00124 0.08976 24 1PZ 0.00998 0.00000 0.06903 0.05183 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12108 2 1PX 0.00000 1.08170 3 1PY 0.13657 0.00000 0.84537 4 1PZ 0.02737 -0.00001 0.10786 0.97985 5 2 C 1S 0.34075 -0.00002 0.01636 -0.51348 1.12108 6 1PX -0.00002 0.91799 -0.00003 -0.00002 0.00000 7 1PY 0.01636 -0.00003 0.16199 -0.04172 0.13657 8 1PZ 0.51348 0.00002 0.04172 -0.57229 -0.02737 9 3 C 1S 0.01964 0.00000 -0.04054 0.04781 0.01964 10 1PX 0.00000 -0.01177 0.00000 0.00001 0.00000 11 1PY 0.00204 0.00000 0.00983 0.02946 0.00204 12 1PZ 0.04323 -0.00001 0.07297 -0.01525 -0.04323 13 4 H 1S 0.62078 0.00004 0.51259 0.53950 -0.03992 14 5 H 1S -0.03992 0.00001 0.02820 0.03267 0.62078 15 6 H 1S 0.02758 -0.00912 -0.04462 0.01029 0.02758 16 7 H 1S 0.02759 0.00911 -0.04464 0.01030 0.02759 17 8 O 1S 0.01901 -0.00001 0.03943 -0.03297 0.08951 18 1PX 0.00001 -0.27278 0.00000 0.00001 -0.00001 19 1PY 0.01402 0.00002 -0.04920 0.05083 0.38953 20 1PZ -0.06812 -0.00002 0.02499 0.03681 0.17385 21 9 O 1S 0.08951 0.00000 -0.28317 0.10409 0.01901 22 1PX -0.00001 0.27551 0.00001 -0.00001 0.00001 23 1PY 0.38953 -0.00002 -0.66105 0.28748 0.01402 24 1PZ -0.17385 -0.00001 0.34813 0.00793 0.06812 6 7 8 9 10 6 1PX 1.08170 7 1PY 0.00000 0.84537 8 1PZ 0.00001 -0.10786 0.97985 9 3 C 1S 0.00000 -0.04054 -0.04781 1.13016 10 1PX -0.01177 0.00000 -0.00001 -0.00003 1.10182 11 1PY 0.00000 0.00983 -0.02946 -0.13991 -0.00004 12 1PZ 0.00001 -0.07297 -0.01525 0.00000 0.00000 13 4 H 1S 0.00001 0.02820 -0.03267 0.04952 0.00001 14 5 H 1S 0.00004 0.51259 -0.53950 0.04952 0.00001 15 6 H 1S -0.00912 -0.04462 -0.01029 0.56187 -0.69563 16 7 H 1S 0.00911 -0.04464 -0.01030 0.56186 0.69552 17 8 O 1S 0.00000 -0.28317 -0.10409 0.05912 0.00002 18 1PX 0.27551 0.00001 0.00001 -0.00004 0.10419 19 1PY -0.00002 -0.66105 -0.28748 -0.20715 -0.00005 20 1PZ 0.00001 -0.34813 0.00793 0.33597 0.00008 21 9 O 1S -0.00001 0.03943 0.03297 0.05912 0.00002 22 1PX -0.27278 0.00000 -0.00001 -0.00004 0.10419 23 1PY 0.00002 -0.04920 -0.05083 -0.20715 -0.00005 24 1PZ 0.00002 -0.02499 0.03681 -0.33597 -0.00008 11 12 13 14 15 11 1PY 0.87937 12 1PZ 0.00000 0.69039 13 4 H 1S 0.06471 0.07579 0.81074 14 5 H 1S 0.06471 -0.07579 0.02455 0.81074 15 6 H 1S -0.39627 0.00000 -0.00166 -0.00166 0.86708 16 7 H 1S -0.39648 0.00000 -0.00166 -0.00166 -0.05558 17 8 O 1S 0.15118 -0.23510 0.02525 -0.00829 0.00114 18 1PX -0.00005 0.00009 -0.00001 0.00001 0.08070 19 1PY -0.17792 0.41452 0.06042 -0.01641 -0.00136 20 1PZ 0.51590 -0.46022 0.04977 -0.03817 -0.04301 21 9 O 1S 0.15118 0.23510 -0.00829 0.02525 0.00114 22 1PX -0.00005 -0.00009 0.00001 -0.00001 0.08070 23 1PY -0.17792 -0.41452 -0.01641 0.06042 -0.00136 24 1PZ -0.51590 -0.46022 0.03817 -0.04977 0.04301 16 17 18 19 20 16 7 H 1S 0.86708 17 8 O 1S 0.00113 1.85905 18 1PX -0.08067 0.00002 1.90606 19 1PY -0.00136 -0.09528 -0.00003 1.24109 20 1PZ -0.04301 -0.25526 0.00006 0.03591 1.38710 21 9 O 1S 0.00113 0.02512 -0.00001 -0.05279 -0.00374 22 1PX -0.08067 -0.00001 0.06977 0.00001 0.00000 23 1PY -0.00136 -0.05279 0.00001 -0.02847 -0.03196 24 1PZ 0.04301 0.00374 0.00000 0.03196 0.16155 21 22 23 24 21 9 O 1S 1.85905 22 1PX 0.00002 1.90606 23 1PY -0.09528 -0.00003 1.24109 24 1PZ 0.25526 -0.00006 -0.03591 1.38710 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12108 2 1PX 0.00000 1.08170 3 1PY 0.00000 0.00000 0.84537 4 1PZ 0.00000 0.00000 0.00000 0.97985 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12108 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 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 O 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.08170 7 1PY 0.00000 0.84537 8 1PZ 0.00000 0.00000 0.97985 9 3 C 1S 0.00000 0.00000 0.00000 1.13016 10 1PX 0.00000 0.00000 0.00000 0.00000 1.10182 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 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 O 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.87937 12 1PZ 0.00000 0.69039 13 4 H 1S 0.00000 0.00000 0.81074 14 5 H 1S 0.00000 0.00000 0.00000 0.81074 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86708 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86708 17 8 O 1S 0.00000 1.85905 18 1PX 0.00000 0.00000 1.90606 19 1PY 0.00000 0.00000 0.00000 1.24109 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.38710 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 9 O 1S 1.85905 22 1PX 0.00000 1.90606 23 1PY 0.00000 0.00000 1.24109 24 1PZ 0.00000 0.00000 0.00000 1.38710 Gross orbital populations: 1 1 1 C 1S 1.12108 2 1PX 1.08170 3 1PY 0.84537 4 1PZ 0.97985 5 2 C 1S 1.12108 6 1PX 1.08170 7 1PY 0.84537 8 1PZ 0.97985 9 3 C 1S 1.13016 10 1PX 1.10182 11 1PY 0.87937 12 1PZ 0.69039 13 4 H 1S 0.81074 14 5 H 1S 0.81074 15 6 H 1S 0.86708 16 7 H 1S 0.86708 17 8 O 1S 1.85905 18 1PX 1.90606 19 1PY 1.24109 20 1PZ 1.38710 21 9 O 1S 1.85905 22 1PX 1.90606 23 1PY 1.24109 24 1PZ 1.38710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.028001 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028001 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801741 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.810745 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810745 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867083 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.867078 0.000000 0.000000 8 O 0.000000 6.393303 0.000000 9 O 0.000000 0.000000 6.393303 Mulliken charges: 1 1 C -0.028001 2 C -0.028001 3 C 0.198259 4 H 0.189255 5 H 0.189255 6 H 0.132917 7 H 0.132922 8 O -0.393303 9 O -0.393303 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161254 2 C 0.161254 3 C 0.464098 8 O -0.393303 9 O -0.393303 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.3965 Z= 0.0000 Tot= 0.3965 N-N= 1.171029243885D+02 E-N=-1.997885247562D+02 KE=-1.523814326398D+01 Symmetry A' KE=-1.023496875412D+01 Symmetry A" KE=-5.003174509860D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184226 -0.968047 2 O -1.074301 -0.819371 3 O -0.982047 -0.883926 4 O -0.888667 -0.756561 5 O -0.816840 -0.678286 6 O -0.662732 -0.555695 7 O -0.635770 -0.525232 8 O -0.585026 -0.417081 9 O -0.580484 -0.466695 10 O -0.509988 -0.395701 11 O -0.496664 -0.285026 12 O -0.470862 -0.400963 13 O -0.465392 -0.252209 14 O -0.324624 -0.214278 15 V 0.023942 -0.208796 16 V 0.047298 -0.141163 17 V 0.069220 -0.101651 18 V 0.097528 -0.085559 19 V 0.149932 -0.060839 20 V 0.162768 -0.154340 21 V 0.174000 -0.233452 22 V 0.180710 -0.205823 23 V 0.198751 -0.178686 24 V 0.200367 -0.206310 Total kinetic energy from orbitals=-1.523814326398D+01 1|1| IMPERIAL COLLEGE-CHWS-285|SP|RPM6|ZDO|C3H4O2|PY714|12-Dec-2016|0| |# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Tit le Card Required||0,1|C,0,0.000034,1.005526,0.672773|C,0,0.000034,1.00 5526,-0.672773|C,0,-0.000125,-1.183259,0.|H,0,0.000114,1.738511,1.4500 2|H,0,0.000114,1.738511,-1.45002|H,0,-0.933364,-1.760849,0.|H,0,0.9329 4,-1.761097,0.|O,0,0.000034,-0.307615,-1.166625|O,0,0.000034,-0.307615 ,1.166625||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.0880314|RMSD=7.21 9e-009|Dipole=-0.0000924,0.1559914,0.|PG=CS [SG(C1H2),X(C2H2O2)]||@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 20:06:41 2016.