Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10308. 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 24-Nov-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\tk1414\Year 3\Comp labs\tk1414ex21,3-dioxolemos.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.92105 1.05263 0. C 1.26789 0.37988 -0.00005 C 1.26789 1.72538 -0.00001 H -1.49798 1.05265 0.93358 H 2.00113 -0.39692 -0.00004 H 2.00113 2.50218 0.00005 H -1.49812 1.05261 -0.93349 O -0.04517 2.2192 -0.00009 O -0.04518 -0.11394 -0.00005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0975 estimate D2E/DX2 ! ! R2 R(1,7) 1.0975 estimate D2E/DX2 ! ! R3 R(1,8) 1.4588 estimate D2E/DX2 ! ! R4 R(1,9) 1.4588 estimate D2E/DX2 ! ! R5 R(2,3) 1.3455 estimate D2E/DX2 ! ! R6 R(2,5) 1.0682 estimate D2E/DX2 ! ! R7 R(2,9) 1.4029 estimate D2E/DX2 ! ! R8 R(3,6) 1.0682 estimate D2E/DX2 ! ! R9 R(3,8) 1.4029 estimate D2E/DX2 ! ! A1 A(4,1,7) 116.5615 estimate D2E/DX2 ! ! A2 A(4,1,8) 108.4014 estimate D2E/DX2 ! ! A3 A(4,1,9) 108.4017 estimate D2E/DX2 ! ! A4 A(7,1,8) 108.4016 estimate D2E/DX2 ! ! A5 A(7,1,9) 108.4012 estimate D2E/DX2 ! ! A6 A(8,1,9) 106.2005 estimate D2E/DX2 ! ! A7 A(3,2,5) 136.6521 estimate D2E/DX2 ! ! A8 A(3,2,9) 110.6103 estimate D2E/DX2 ! ! A9 A(5,2,9) 112.7376 estimate D2E/DX2 ! ! A10 A(2,3,6) 136.6524 estimate D2E/DX2 ! ! A11 A(2,3,8) 110.6102 estimate D2E/DX2 ! ! A12 A(6,3,8) 112.7374 estimate D2E/DX2 ! ! A13 A(1,8,3) 106.2895 estimate D2E/DX2 ! ! A14 A(1,9,2) 106.2895 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 116.2947 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -116.3087 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -0.0072 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -116.2969 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 116.3065 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 0.0048 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -0.0009 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 179.9984 estimate D2E/DX2 ! ! D9 D(9,2,3,6) 179.9965 estimate D2E/DX2 ! ! D10 D(9,2,3,8) -0.0043 estimate D2E/DX2 ! ! D11 D(3,2,9,1) -0.0005 estimate D2E/DX2 ! ! D12 D(5,2,9,1) 179.9975 estimate D2E/DX2 ! ! D13 D(2,3,8,1) 0.0072 estimate D2E/DX2 ! ! D14 D(6,3,8,1) -179.9934 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921053 1.052632 0.000000 2 6 0 1.267890 0.379876 -0.000047 3 6 0 1.267892 1.725383 -0.000010 4 1 0 -1.497979 1.052649 0.933578 5 1 0 2.001128 -0.396918 -0.000040 6 1 0 2.001129 2.502179 0.000051 7 1 0 -1.498120 1.052614 -0.933493 8 8 0 -0.045174 2.219202 -0.000085 9 8 0 -0.045176 -0.113939 -0.000051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289994 0.000000 3 C 2.289994 1.345507 0.000000 4 H 1.097457 2.995715 2.995697 0.000000 5 H 3.261953 1.068198 2.245395 3.900851 0.000000 6 H 3.261953 2.245397 1.068199 3.900816 2.899097 7 H 1.097459 2.995782 2.995802 1.867071 3.900925 8 O 1.458784 2.259924 1.402854 2.084038 3.321361 9 O 1.458783 1.402853 2.259923 2.084041 2.065778 6 7 8 9 6 H 0.000000 7 H 3.900960 0.000000 8 O 2.065776 2.084042 0.000000 9 O 3.321361 2.084036 2.333141 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 -1.183467 0.000000 0.000035 2 6 0 1.005477 -0.672754 -0.000012 3 6 0 1.005477 0.672753 0.000025 4 1 0 -1.760393 0.000016 0.933613 5 1 0 1.738715 -1.449547 -0.000005 6 1 0 1.738714 1.449550 0.000086 7 1 0 -1.760534 -0.000019 -0.933458 8 8 0 -0.307589 1.166571 -0.000050 9 8 0 -0.307589 -1.166570 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6843152 8.3687608 4.3919277 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.236428517309 -0.000000212068 0.000066339333 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 1.900075581054 -1.271320550920 -0.000022477795 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 1.900076744780 1.271319188963 0.000047442072 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 -3.326660656282 0.000030791706 1.764273083020 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 3.285696101400 -2.739247047141 -0.000009249712 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 3.285692355152 2.739252315529 0.000162715366 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 -3.326927107599 -0.000035348982 -1.763979777633 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 -0.581259349628 2.204499305519 -0.000094287388 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 -0.581258593350 -2.204498213889 -0.000030036700 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 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 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 117.1046826100 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= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.880312213634E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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 -- -1.18424 -1.07428 -0.98210 -0.88869 -0.81684 Alpha occ. eigenvalues -- -0.66273 -0.63586 -0.58504 -0.58051 -0.50994 Alpha occ. eigenvalues -- -0.49664 -0.47093 -0.46540 -0.32462 Alpha virt. eigenvalues -- 0.02395 0.04725 0.06922 0.09754 0.14994 Alpha virt. eigenvalues -- 0.16280 0.17394 0.18076 0.19878 0.20041 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18424 -1.07428 -0.98210 -0.88869 -0.81684 1 1 C 1S 0.32597 0.00000 -0.42037 0.48817 0.00000 2 1PX 0.19673 0.00000 0.02610 -0.12647 0.00000 3 1PY 0.00000 0.24410 0.00000 0.00000 -0.29842 4 1PZ -0.00001 0.00000 0.00001 0.00001 0.00001 5 2 C 1S 0.30240 -0.15640 0.46785 0.20690 -0.35750 6 1PX -0.18266 0.14624 0.06727 0.16016 -0.01311 7 1PY 0.07673 0.11881 0.13141 0.21931 0.26194 8 1PZ 0.00000 0.00000 0.00001 0.00001 0.00000 9 3 C 1S 0.30240 0.15640 0.46785 0.20690 0.35751 10 1PX -0.18266 -0.14624 0.06727 0.16016 0.01311 11 1PY -0.07673 0.11881 -0.13142 -0.21931 0.26194 12 1PZ -0.00001 -0.00001 0.00000 0.00001 0.00000 13 4 H 1S 0.09986 0.00000 -0.19032 0.25363 0.00000 14 5 H 1S 0.06464 -0.06344 0.19146 0.07328 -0.27376 15 6 H 1S 0.06464 0.06344 0.19146 0.07328 0.27376 16 7 H 1S 0.09986 0.00000 -0.19032 0.25363 0.00000 17 8 O 1S 0.48034 0.62726 -0.15203 -0.36151 -0.13942 18 1PX 0.07057 0.06804 0.26701 -0.16039 0.40036 19 1PY -0.21670 -0.09021 0.05775 -0.17370 0.06484 20 1PZ 0.00002 0.00001 0.00000 0.00001 0.00001 21 9 O 1S 0.48035 -0.62726 -0.15203 -0.36151 0.13942 22 1PX 0.07057 -0.06804 0.26701 -0.16039 -0.40036 23 1PY 0.21670 -0.09021 -0.05775 0.17370 0.06484 24 1PZ 0.00001 0.00000 0.00000 0.00001 0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.66273 -0.63586 -0.58504 -0.58051 -0.50994 1 1 C 1S 0.12186 0.00001 0.15410 -0.00001 -0.07260 2 1PX -0.32898 0.00002 -0.33072 0.00002 -0.40825 3 1PY 0.00000 0.00003 0.00002 0.37324 0.00000 4 1PZ 0.00003 0.59818 -0.00004 -0.00004 0.00006 5 2 C 1S 0.10183 -0.00002 -0.01662 -0.19196 0.04048 6 1PX 0.26841 -0.00006 -0.32693 -0.33130 -0.09687 7 1PY -0.29013 -0.00003 -0.22274 0.13383 0.42779 8 1PZ 0.00001 0.21978 -0.00006 0.00000 0.00000 9 3 C 1S 0.10183 -0.00001 -0.01660 0.19196 0.04048 10 1PX 0.26841 -0.00005 -0.32690 0.33133 -0.09687 11 1PY 0.29013 0.00003 0.22276 0.13380 -0.42779 12 1PZ 0.00003 0.21978 -0.00005 0.00004 -0.00005 13 4 H 1S 0.18053 0.32931 0.20750 -0.00003 0.12900 14 5 H 1S 0.30211 -0.00002 -0.04861 -0.33256 -0.26268 15 6 H 1S 0.30210 -0.00001 -0.04858 0.33256 -0.26268 16 7 H 1S 0.18053 -0.32928 0.20758 0.00001 0.12897 17 8 O 1S 0.18856 -0.00004 -0.17704 -0.07988 0.14001 18 1PX -0.04375 0.00004 0.44628 -0.36636 -0.00750 19 1PY 0.33248 0.00000 -0.02664 -0.12102 0.33869 20 1PZ 0.00001 0.40540 -0.00003 0.00003 -0.00007 21 9 O 1S 0.18856 -0.00003 -0.17703 0.07990 0.14001 22 1PX -0.04375 0.00008 0.44632 0.36630 -0.00750 23 1PY -0.33248 0.00000 0.02663 -0.12103 -0.33868 24 1PZ 0.00001 0.40540 -0.00007 -0.00005 0.00004 11 12 13 14 15 O O O O V Eigenvalues -- -0.49664 -0.47093 -0.46540 -0.32462 0.02395 1 1 C 1S 0.00000 -0.00001 -0.00001 0.00000 0.00001 2 1PX 0.00000 -0.00005 -0.00002 0.00000 0.00001 3 1PY -0.23918 -0.00002 -0.00003 0.00001 0.00009 4 1PZ 0.00001 -0.41900 -0.00001 -0.13215 0.00000 5 2 C 1S 0.07722 0.00001 0.00003 0.00001 -0.00002 6 1PX -0.19883 -0.00002 -0.00001 0.00001 0.00004 7 1PY 0.03518 0.00000 0.00004 0.00002 0.00001 8 1PZ 0.00002 0.47710 -0.20232 -0.47329 0.67754 9 3 C 1S -0.07722 0.00000 -0.00001 0.00000 0.00000 10 1PX 0.19883 -0.00006 -0.00001 0.00002 0.00002 11 1PY 0.03518 -0.00003 -0.00004 0.00002 0.00003 12 1PZ -0.00002 0.47709 0.20234 -0.47329 -0.67754 13 4 H 1S 0.00001 -0.30740 -0.00001 -0.16660 0.00000 14 5 H 1S -0.08364 0.00000 -0.00001 -0.00001 0.00001 15 6 H 1S 0.08364 -0.00003 -0.00003 0.00000 -0.00002 16 7 H 1S -0.00001 0.30741 0.00001 0.16658 0.00000 17 8 O 1S 0.19800 0.00000 0.00003 -0.00001 -0.00002 18 1PX -0.13516 0.00002 -0.00002 -0.00002 0.00002 19 1PY 0.60016 0.00004 0.00015 0.00003 0.00004 20 1PZ -0.00012 0.30015 0.67755 0.48940 0.20233 21 9 O 1S -0.19800 -0.00001 -0.00001 0.00000 0.00003 22 1PX 0.13516 0.00000 -0.00002 0.00001 0.00001 23 1PY 0.60016 -0.00001 0.00008 0.00000 0.00005 24 1PZ 0.00010 0.30019 -0.67753 0.48940 -0.20233 16 17 18 19 20 V V V V V Eigenvalues -- 0.04725 0.06922 0.09754 0.14994 0.16280 1 1 C 1S 0.00000 0.31450 0.27064 0.00000 0.00000 2 1PX 0.00000 0.45237 0.45134 0.00000 0.00000 3 1PY 0.66807 0.00000 0.00000 0.43599 -0.12324 4 1PZ -0.00001 -0.00004 -0.00003 0.00000 -0.00001 5 2 C 1S -0.10334 0.14854 -0.12634 0.32206 0.43218 6 1PX 0.28644 -0.30098 0.35573 -0.33629 0.20684 7 1PY 0.16576 -0.09383 0.10709 -0.05590 0.45134 8 1PZ -0.00006 0.00001 -0.00002 -0.00001 0.00002 9 3 C 1S 0.10334 0.14854 -0.12634 -0.32206 -0.43219 10 1PX -0.28644 -0.30099 0.35573 0.33629 -0.20684 11 1PY 0.16576 0.09383 -0.10709 -0.05590 0.45133 12 1PZ 0.00007 -0.00003 0.00004 0.00003 0.00000 13 4 H 1S 0.00000 -0.08621 0.06853 0.00000 0.00001 14 5 H 1S 0.12359 -0.00968 -0.13951 -0.09864 -0.21073 15 6 H 1S -0.12359 -0.00968 -0.13951 0.09864 0.21074 16 7 H 1S 0.00000 -0.08623 0.06856 0.00000 -0.00001 17 8 O 1S -0.19790 -0.16540 0.02519 0.03029 -0.02506 18 1PX 0.02156 -0.15047 0.40151 0.41751 -0.08854 19 1PY 0.31896 0.41139 0.14678 0.00759 -0.07913 20 1PZ -0.00007 -0.00003 0.00000 0.00000 0.00000 21 9 O 1S 0.19790 -0.16540 0.02520 -0.03029 0.02506 22 1PX -0.02156 -0.15047 0.40151 -0.41751 0.08854 23 1PY 0.31896 -0.41139 -0.14678 0.00759 -0.07913 24 1PZ 0.00004 -0.00001 0.00000 0.00001 0.00000 21 22 23 24 V V V V Eigenvalues -- 0.17394 0.18076 0.19878 0.20041 1 1 C 1S -0.50733 0.00000 0.00000 0.07289 2 1PX 0.38828 0.00005 0.00000 0.03521 3 1PY 0.00000 0.00001 0.05710 0.00000 4 1PZ -0.00003 0.67019 -0.00001 -0.00003 5 2 C 1S -0.00060 0.00000 0.06110 -0.31073 6 1PX -0.06054 0.00000 0.30202 -0.16541 7 1PY -0.00467 0.00001 -0.40475 0.30274 8 1PZ 0.00000 0.00878 0.00000 0.00000 9 3 C 1S -0.00060 -0.00001 -0.06110 -0.31072 10 1PX -0.06054 -0.00002 -0.30202 -0.16541 11 1PY 0.00466 0.00000 -0.40475 -0.30274 12 1PZ -0.00001 0.00878 -0.00003 -0.00001 13 4 H 1S 0.53328 -0.51896 0.00000 -0.02572 14 5 H 1S 0.04298 0.00001 -0.48376 0.51939 15 6 H 1S 0.04298 0.00003 0.48376 0.51938 16 7 H 1S 0.53328 0.51895 0.00000 -0.02575 17 8 O 1S -0.03114 0.00000 -0.02848 -0.00190 18 1PX -0.07031 -0.00001 -0.00134 0.08970 19 1PY 0.00985 0.00000 0.06898 0.05187 20 1PZ 0.00000 -0.07767 0.00000 0.00001 21 9 O 1S -0.03114 0.00000 0.02848 -0.00191 22 1PX -0.07031 0.00000 0.00135 0.08969 23 1PY -0.00985 0.00000 0.06898 -0.05187 24 1PZ 0.00000 -0.07767 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13030 2 1PX -0.14001 0.87931 3 1PY 0.00000 0.00000 0.69030 4 1PZ 0.00001 0.00002 0.00001 1.10170 5 2 C 1S 0.01963 0.00200 -0.04321 0.00000 1.12101 6 1PX -0.04054 0.00986 -0.07299 0.00000 0.13655 7 1PY -0.04781 -0.02948 -0.01528 0.00000 -0.02733 8 1PZ -0.00001 -0.00001 -0.00002 -0.01177 0.00000 9 3 C 1S 0.01963 0.00200 0.04321 0.00000 0.34068 10 1PX -0.04054 0.00986 0.07299 0.00000 0.01631 11 1PY 0.04781 0.02948 -0.01528 0.00000 -0.51346 12 1PZ 0.00000 0.00000 0.00000 -0.01177 -0.00002 13 4 H 1S 0.56198 -0.39612 0.00001 0.69562 0.02758 14 5 H 1S 0.04950 0.06473 -0.07581 0.00000 0.62080 15 6 H 1S 0.04950 0.06473 0.07581 -0.00001 -0.03990 16 7 H 1S 0.56198 -0.39623 -0.00001 -0.69557 0.02759 17 8 O 1S 0.05908 0.15121 0.23508 -0.00002 0.01901 18 1PX -0.20710 -0.17802 -0.41453 0.00003 0.01403 19 1PY -0.33578 -0.51599 -0.46018 0.00005 0.06812 20 1PZ 0.00002 0.00003 0.00005 0.10411 0.00001 21 9 O 1S 0.05908 0.15121 -0.23508 -0.00001 0.08955 22 1PX -0.20710 -0.17802 0.41453 0.00002 0.38959 23 1PY 0.33578 0.51599 -0.46018 -0.00003 0.17389 24 1PZ 0.00001 0.00002 -0.00002 0.10411 0.00000 6 7 8 9 10 6 1PX 0.84541 7 1PY -0.10786 0.97986 8 1PZ -0.00001 -0.00001 1.08172 9 3 C 1S 0.01631 0.51346 0.00002 1.12101 10 1PX 0.16196 0.04169 -0.00004 0.13655 0.84541 11 1PY -0.04169 -0.57237 -0.00004 0.02733 0.10786 12 1PZ -0.00001 -0.00003 0.91797 0.00001 -0.00001 13 4 H 1S -0.04461 -0.01030 0.00912 0.02758 -0.04461 14 5 H 1S 0.51270 -0.53939 0.00000 -0.03990 0.02821 15 6 H 1S 0.02821 -0.03263 0.00000 0.62080 0.51270 16 7 H 1S -0.04462 -0.01030 -0.00911 0.02759 -0.04462 17 8 O 1S 0.03942 0.03299 0.00001 0.08955 -0.28320 18 1PX -0.04918 -0.05084 0.00000 0.38959 -0.66097 19 1PY -0.02498 0.03682 -0.00001 -0.17389 0.34812 20 1PZ 0.00001 0.00001 -0.27281 0.00002 -0.00006 21 9 O 1S -0.28321 -0.10413 -0.00001 0.01901 0.03942 22 1PX -0.66097 -0.28756 -0.00001 0.01403 -0.04918 23 1PY -0.34812 0.00792 -0.00002 -0.06812 0.02498 24 1PZ 0.00000 0.00000 0.27554 0.00000 0.00002 11 12 13 14 15 11 1PY 0.97986 12 1PZ 0.00000 1.08172 13 4 H 1S 0.01030 0.00912 0.86702 14 5 H 1S 0.03263 0.00001 -0.00165 0.81079 15 6 H 1S 0.53939 0.00003 -0.00165 0.02454 0.81079 16 7 H 1S 0.01031 -0.00912 -0.05573 -0.00165 -0.00165 17 8 O 1S 0.10413 -0.00002 0.00114 0.02526 -0.00829 18 1PX 0.28756 -0.00004 -0.00138 0.06041 -0.01643 19 1PY 0.00792 0.00002 0.04298 -0.04976 0.03815 20 1PZ 0.00002 0.27554 -0.08062 0.00000 -0.00001 21 9 O 1S -0.03299 0.00000 0.00114 -0.00829 0.02526 22 1PX 0.05084 -0.00001 -0.00138 -0.01643 0.06041 23 1PY 0.03682 0.00001 -0.04298 -0.03815 0.04976 24 1PZ 0.00001 -0.27281 -0.08062 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86701 17 8 O 1S 0.00114 1.85903 18 1PX -0.00139 -0.09532 1.24108 19 1PY 0.04299 0.25525 -0.03590 1.38723 20 1PZ 0.08061 -0.00003 -0.00002 0.00005 1.90606 21 9 O 1S 0.00114 0.02511 -0.05277 0.00375 0.00001 22 1PX -0.00138 -0.05277 -0.02845 0.03194 -0.00001 23 1PY -0.04298 -0.00375 -0.03194 0.16151 0.00000 24 1PZ 0.08061 0.00000 -0.00001 0.00000 0.06981 21 22 23 24 21 9 O 1S 1.85903 22 1PX -0.09532 1.24108 23 1PY -0.25525 0.03590 1.38723 24 1PZ -0.00001 0.00001 -0.00001 1.90606 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13030 2 1PX 0.00000 0.87931 3 1PY 0.00000 0.00000 0.69030 4 1PZ 0.00000 0.00000 0.00000 1.10170 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12101 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 0.84541 7 1PY 0.00000 0.97986 8 1PZ 0.00000 0.00000 1.08172 9 3 C 1S 0.00000 0.00000 0.00000 1.12101 10 1PX 0.00000 0.00000 0.00000 0.00000 0.84541 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 0.97986 12 1PZ 0.00000 1.08172 13 4 H 1S 0.00000 0.00000 0.86702 14 5 H 1S 0.00000 0.00000 0.00000 0.81079 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.81079 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 0.86701 17 8 O 1S 0.00000 1.85903 18 1PX 0.00000 0.00000 1.24108 19 1PY 0.00000 0.00000 0.00000 1.38723 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.90606 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 1.85903 22 1PX 0.00000 1.24108 23 1PY 0.00000 0.00000 1.38723 24 1PZ 0.00000 0.00000 0.00000 1.90606 Gross orbital populations: 1 1 1 C 1S 1.13030 2 1PX 0.87931 3 1PY 0.69030 4 1PZ 1.10170 5 2 C 1S 1.12101 6 1PX 0.84541 7 1PY 0.97986 8 1PZ 1.08172 9 3 C 1S 1.12101 10 1PX 0.84541 11 1PY 0.97986 12 1PZ 1.08172 13 4 H 1S 0.86702 14 5 H 1S 0.81079 15 6 H 1S 0.81079 16 7 H 1S 0.86701 17 8 O 1S 1.85903 18 1PX 1.24108 19 1PY 1.38723 20 1PZ 1.90606 21 9 O 1S 1.85903 22 1PX 1.24108 23 1PY 1.38723 24 1PZ 1.90606 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801605 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.028001 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867018 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810790 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810790 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 0.867011 0.000000 0.000000 8 O 0.000000 6.393394 0.000000 9 O 0.000000 0.000000 6.393393 Mulliken charges: 1 1 C 0.198395 2 C -0.028000 3 C -0.028001 4 H 0.132982 5 H 0.189210 6 H 0.189210 7 H 0.132989 8 O -0.393394 9 O -0.393393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464367 2 C 0.161211 3 C 0.161210 8 O -0.393394 9 O -0.393393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3955 Y= 0.0000 Z= 0.0003 Tot= 0.3955 N-N= 1.171046826100D+02 E-N=-1.997914379713D+02 KE=-1.523833814667D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184244 -0.968082 2 O -1.074283 -0.819367 3 O -0.982100 -0.883966 4 O -0.888687 -0.756566 5 O -0.816840 -0.678285 6 O -0.662726 -0.555665 7 O -0.635858 -0.525364 8 O -0.585036 -0.417107 9 O -0.580512 -0.466727 10 O -0.509939 -0.395613 11 O -0.496643 -0.284993 12 O -0.470929 -0.400955 13 O -0.465405 -0.252219 14 O -0.324623 -0.214262 15 V 0.023953 -0.208782 16 V 0.047248 -0.141212 17 V 0.069223 -0.101653 18 V 0.097544 -0.085525 19 V 0.149940 -0.060723 20 V 0.162804 -0.154317 21 V 0.173935 -0.233515 22 V 0.180761 -0.205778 23 V 0.198780 -0.178755 24 V 0.200405 -0.206287 Total kinetic energy from orbitals=-1.523833814667D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188127 0.000000168 -0.000003030 2 6 -0.000031808 0.000047018 0.000004070 3 6 -0.000032521 -0.000045957 -0.000002768 4 1 -0.000061206 -0.000000624 -0.000023786 5 1 0.000034036 -0.000086281 -0.000000540 6 1 0.000033997 0.000085715 -0.000001475 7 1 -0.000060014 0.000000809 0.000024713 8 8 -0.000035153 0.000051174 0.000003390 9 8 -0.000035457 -0.000052022 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188127 RMS 0.000052803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086106 RMS 0.000032918 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01061 0.02021 0.02411 0.02642 0.07759 Eigenvalues --- 0.10080 0.11296 0.11670 0.16000 0.16000 Eigenvalues --- 0.22530 0.23578 0.33965 0.33965 0.35157 Eigenvalues --- 0.36237 0.37459 0.37459 0.42881 0.44654 Eigenvalues --- 0.53527 RFO step: Lambda=-2.03264059D-07 EMin= 1.06124858D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017557 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07389 0.00001 0.00000 0.00004 0.00004 2.07393 R2 2.07390 0.00001 0.00000 0.00003 0.00003 2.07393 R3 2.75670 0.00000 0.00000 -0.00003 -0.00003 2.75667 R4 2.75670 0.00000 0.00000 -0.00003 -0.00003 2.75667 R5 2.54264 0.00007 0.00000 0.00014 0.00014 2.54278 R6 2.01860 0.00009 0.00000 0.00023 0.00023 2.01883 R7 2.65101 0.00001 0.00000 0.00003 0.00003 2.65104 R8 2.01860 0.00009 0.00000 0.00023 0.00023 2.01883 R9 2.65101 0.00001 0.00000 0.00003 0.00003 2.65104 A1 2.03438 -0.00006 0.00000 -0.00067 -0.00067 2.03371 A2 1.89196 0.00000 0.00000 0.00013 0.00013 1.89209 A3 1.89197 0.00000 0.00000 0.00011 0.00011 1.89208 A4 1.89197 0.00000 0.00000 0.00012 0.00012 1.89208 A5 1.89196 0.00001 0.00000 0.00013 0.00013 1.89209 A6 1.85355 0.00006 0.00000 0.00026 0.00026 1.85381 A7 2.38503 0.00003 0.00000 0.00019 0.00019 2.38522 A8 1.93051 0.00000 0.00000 0.00005 0.00005 1.93056 A9 1.96764 -0.00004 0.00000 -0.00024 -0.00024 1.96740 A10 2.38503 0.00003 0.00000 0.00019 0.00019 2.38523 A11 1.93051 0.00000 0.00000 0.00005 0.00005 1.93056 A12 1.96764 -0.00004 0.00000 -0.00024 -0.00024 1.96740 A13 1.85510 -0.00003 0.00000 -0.00018 -0.00018 1.85492 A14 1.85510 -0.00003 0.00000 -0.00018 -0.00018 1.85492 D1 2.02973 0.00004 0.00000 0.00041 0.00041 2.03014 D2 -2.02997 -0.00004 0.00000 -0.00026 -0.00026 -2.03023 D3 -0.00013 0.00000 0.00000 0.00008 0.00008 -0.00005 D4 -2.02976 -0.00004 0.00000 -0.00036 -0.00036 -2.03013 D5 2.02993 0.00004 0.00000 0.00031 0.00031 2.03024 D6 0.00008 0.00000 0.00000 -0.00003 -0.00003 0.00006 D7 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D8 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D9 3.14153 0.00000 0.00000 0.00006 0.00006 3.14159 D10 -0.00007 0.00000 0.00000 0.00009 0.00009 0.00002 D11 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D12 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D13 0.00013 0.00000 0.00000 -0.00011 -0.00011 0.00002 D14 -3.14148 0.00000 0.00000 -0.00008 -0.00008 -3.14156 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000505 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-1.016398D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0975 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0975 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4588 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4588 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3455 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.0682 -DE/DX = 0.0001 ! ! R7 R(2,9) 1.4029 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0682 -DE/DX = 0.0001 ! ! R9 R(3,8) 1.4029 -DE/DX = 0.0 ! ! A1 A(4,1,7) 116.5615 -DE/DX = -0.0001 ! ! A2 A(4,1,8) 108.4014 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.4017 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.4016 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.4012 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.2005 -DE/DX = 0.0001 ! ! A7 A(3,2,5) 136.6521 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.6103 -DE/DX = 0.0 ! ! A9 A(5,2,9) 112.7376 -DE/DX = 0.0 ! ! A10 A(2,3,6) 136.6524 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.6102 -DE/DX = 0.0 ! ! A12 A(6,3,8) 112.7374 -DE/DX = 0.0 ! ! A13 A(1,8,3) 106.2895 -DE/DX = 0.0 ! ! A14 A(1,9,2) 106.2895 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 116.2947 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -116.3087 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -0.0072 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -116.2969 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 116.3065 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 0.0048 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0009 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 179.9984 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) 179.9965 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) -0.0043 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -0.0005 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 179.9975 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 0.0072 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -179.9934 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921053 1.052632 0.000000 2 6 0 1.267890 0.379876 -0.000047 3 6 0 1.267892 1.725383 -0.000010 4 1 0 -1.497979 1.052649 0.933578 5 1 0 2.001128 -0.396918 -0.000040 6 1 0 2.001129 2.502179 0.000051 7 1 0 -1.498120 1.052614 -0.933493 8 8 0 -0.045174 2.219202 -0.000085 9 8 0 -0.045176 -0.113939 -0.000051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289994 0.000000 3 C 2.289994 1.345507 0.000000 4 H 1.097457 2.995715 2.995697 0.000000 5 H 3.261953 1.068198 2.245395 3.900851 0.000000 6 H 3.261953 2.245397 1.068199 3.900816 2.899097 7 H 1.097459 2.995782 2.995802 1.867071 3.900925 8 O 1.458784 2.259924 1.402854 2.084038 3.321361 9 O 1.458783 1.402853 2.259923 2.084041 2.065778 6 7 8 9 6 H 0.000000 7 H 3.900960 0.000000 8 O 2.065776 2.084042 0.000000 9 O 3.321361 2.084036 2.333141 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 -1.183467 0.000000 0.000035 2 6 0 1.005477 -0.672754 -0.000012 3 6 0 1.005477 0.672753 0.000025 4 1 0 -1.760393 0.000016 0.933613 5 1 0 1.738715 -1.449547 -0.000005 6 1 0 1.738714 1.449550 0.000086 7 1 0 -1.760534 -0.000019 -0.933458 8 8 0 -0.307589 1.166571 -0.000050 9 8 0 -0.307589 -1.166570 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6843152 8.3687608 4.3919277 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C3H4O2|TK1414|24-Nov-2016 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.92105264,1.05263156,0.|C,1.2678 9036,0.37987556,-0.000047|C,1.26789236,1.72538256,-0.00001|H,-1.497978 64,1.05264856,0.933578|H,2.00112836,-0.39691844,-0.00004|H,2.00112936, 2.50217856,0.000051|H,-1.49811964,1.05261356,-0.933493|O,-0.04517364,2 .21920156,-0.000085|O,-0.04517564,-0.11393944,-0.000051||Version=EM64W -G09RevD.01|State=1-A|HF=-0.0880312|RMSD=3.520e-009|RMSF=5.280e-005|Di pole=0.1555828,-0.0000015,0.0001055|PG=C01 [X(C3H4O2)]||@ ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 14:14:43 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tk1414\Year 3\Comp labs\tk1414ex21,3-dioxolemos.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.92105264,1.05263156,0. C,0,1.26789036,0.37987556,-0.000047 C,0,1.26789236,1.72538256,-0.00001 H,0,-1.49797864,1.05264856,0.933578 H,0,2.00112836,-0.39691844,-0.00004 H,0,2.00112936,2.50217856,0.000051 H,0,-1.49811964,1.05261356,-0.933493 O,0,-0.04517364,2.21920156,-0.000085 O,0,-0.04517564,-0.11393944,-0.000051 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0975 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0975 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4588 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4588 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3455 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0682 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4029 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0682 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.4029 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 116.5615 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.4014 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.4017 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.4016 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.4012 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.2005 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 136.6521 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.6103 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 112.7376 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 136.6524 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 110.6102 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 112.7374 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 106.2895 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 106.2895 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 116.2947 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -116.3087 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -0.0072 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -116.2969 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 116.3065 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 0.0048 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0009 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 179.9984 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) 179.9965 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) -0.0043 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) -0.0005 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) 179.9975 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) 0.0072 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) -179.9934 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921053 1.052632 0.000000 2 6 0 1.267890 0.379876 -0.000047 3 6 0 1.267892 1.725383 -0.000010 4 1 0 -1.497979 1.052649 0.933578 5 1 0 2.001128 -0.396918 -0.000040 6 1 0 2.001129 2.502179 0.000051 7 1 0 -1.498120 1.052614 -0.933493 8 8 0 -0.045174 2.219202 -0.000085 9 8 0 -0.045176 -0.113939 -0.000051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289994 0.000000 3 C 2.289994 1.345507 0.000000 4 H 1.097457 2.995715 2.995697 0.000000 5 H 3.261953 1.068198 2.245395 3.900851 0.000000 6 H 3.261953 2.245397 1.068199 3.900816 2.899097 7 H 1.097459 2.995782 2.995802 1.867071 3.900925 8 O 1.458784 2.259924 1.402854 2.084038 3.321361 9 O 1.458783 1.402853 2.259923 2.084041 2.065778 6 7 8 9 6 H 0.000000 7 H 3.900960 0.000000 8 O 2.065776 2.084042 0.000000 9 O 3.321361 2.084036 2.333141 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 -1.183467 0.000000 0.000035 2 6 0 1.005477 -0.672754 -0.000012 3 6 0 1.005477 0.672753 0.000025 4 1 0 -1.760393 0.000016 0.933613 5 1 0 1.738715 -1.449547 -0.000005 6 1 0 1.738714 1.449550 0.000086 7 1 0 -1.760534 -0.000019 -0.933458 8 8 0 -0.307589 1.166571 -0.000050 9 8 0 -0.307589 -1.166570 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6843152 8.3687608 4.3919277 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.236428517309 -0.000000212068 0.000066339333 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 1.900075581054 -1.271320550920 -0.000022477795 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 1.900076744780 1.271319188963 0.000047442072 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 -3.326660656282 0.000030791706 1.764273083020 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 3.285696101400 -2.739247047141 -0.000009249712 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 3.285692355152 2.739252315529 0.000162715366 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 -3.326927107599 -0.000035348982 -1.763979777633 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 -0.581259349628 2.204499305519 -0.000094287388 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 -0.581258593350 -2.204498213889 -0.000030036700 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 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 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 117.1046826100 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= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tk1414\Year 3\Comp labs\tk1414ex21,3-dioxolemos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.880312213635E-01 A.U. after 2 cycles NFock= 1 Conv=0.27D-09 -V/T= 0.9942 Range of M.O.s used for correlation: 1 24 NBasis= 24 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 24 NOA= 14 NOB= 14 NVA= 10 NVB= 10 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871704. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=3.88D-01 Max=3.59D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=6.38D-02 Max=3.12D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=8.76D-03 Max=4.05D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.11D-03 Max=5.99D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.30D-04 Max=5.31D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.44D-05 Max=6.84D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=1.23D-06 Max=6.40D-06 NDo= 30 LinEq1: Iter= 7 NonCon= 12 RMS=1.47D-07 Max=8.16D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=4.94D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=9.21D-10 Max=4.33D-09 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 30.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -1.18424 -1.07428 -0.98210 -0.88869 -0.81684 Alpha occ. eigenvalues -- -0.66273 -0.63586 -0.58504 -0.58051 -0.50994 Alpha occ. eigenvalues -- -0.49664 -0.47093 -0.46540 -0.32462 Alpha virt. eigenvalues -- 0.02395 0.04725 0.06922 0.09754 0.14994 Alpha virt. eigenvalues -- 0.16280 0.17394 0.18076 0.19878 0.20041 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18424 -1.07428 -0.98210 -0.88869 -0.81684 1 1 C 1S 0.32597 0.00000 -0.42037 0.48817 0.00000 2 1PX 0.19673 0.00000 0.02610 -0.12647 0.00000 3 1PY 0.00000 0.24410 0.00000 0.00000 -0.29842 4 1PZ -0.00001 0.00000 0.00001 0.00001 0.00001 5 2 C 1S 0.30240 -0.15640 0.46785 0.20690 -0.35750 6 1PX -0.18266 0.14624 0.06727 0.16016 -0.01311 7 1PY 0.07673 0.11881 0.13141 0.21931 0.26194 8 1PZ 0.00000 0.00000 0.00001 0.00001 0.00000 9 3 C 1S 0.30240 0.15640 0.46785 0.20690 0.35751 10 1PX -0.18266 -0.14624 0.06727 0.16016 0.01311 11 1PY -0.07673 0.11881 -0.13142 -0.21931 0.26194 12 1PZ -0.00001 -0.00001 0.00000 0.00001 0.00000 13 4 H 1S 0.09986 0.00000 -0.19032 0.25363 0.00000 14 5 H 1S 0.06464 -0.06344 0.19146 0.07328 -0.27376 15 6 H 1S 0.06464 0.06344 0.19146 0.07328 0.27376 16 7 H 1S 0.09986 0.00000 -0.19032 0.25363 0.00000 17 8 O 1S 0.48034 0.62726 -0.15203 -0.36151 -0.13942 18 1PX 0.07057 0.06804 0.26701 -0.16039 0.40036 19 1PY -0.21670 -0.09021 0.05775 -0.17370 0.06484 20 1PZ 0.00002 0.00001 0.00000 0.00001 0.00001 21 9 O 1S 0.48035 -0.62726 -0.15203 -0.36151 0.13942 22 1PX 0.07057 -0.06804 0.26701 -0.16039 -0.40036 23 1PY 0.21670 -0.09021 -0.05775 0.17370 0.06484 24 1PZ 0.00001 0.00000 0.00000 0.00001 0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.66273 -0.63586 -0.58504 -0.58051 -0.50994 1 1 C 1S 0.12186 0.00001 0.15410 -0.00001 -0.07260 2 1PX -0.32898 0.00002 -0.33072 0.00002 -0.40825 3 1PY 0.00000 0.00003 0.00002 0.37324 0.00000 4 1PZ 0.00003 0.59818 -0.00004 -0.00004 0.00006 5 2 C 1S 0.10183 -0.00002 -0.01662 -0.19196 0.04048 6 1PX 0.26841 -0.00006 -0.32693 -0.33130 -0.09687 7 1PY -0.29013 -0.00003 -0.22274 0.13383 0.42779 8 1PZ 0.00001 0.21978 -0.00006 0.00000 0.00000 9 3 C 1S 0.10183 -0.00001 -0.01660 0.19196 0.04048 10 1PX 0.26841 -0.00005 -0.32690 0.33133 -0.09687 11 1PY 0.29013 0.00003 0.22276 0.13380 -0.42779 12 1PZ 0.00003 0.21978 -0.00005 0.00004 -0.00005 13 4 H 1S 0.18053 0.32931 0.20750 -0.00003 0.12900 14 5 H 1S 0.30211 -0.00002 -0.04861 -0.33256 -0.26268 15 6 H 1S 0.30210 -0.00001 -0.04858 0.33256 -0.26268 16 7 H 1S 0.18053 -0.32928 0.20758 0.00001 0.12897 17 8 O 1S 0.18856 -0.00004 -0.17704 -0.07988 0.14001 18 1PX -0.04375 0.00004 0.44628 -0.36636 -0.00750 19 1PY 0.33248 0.00000 -0.02664 -0.12102 0.33869 20 1PZ 0.00001 0.40540 -0.00003 0.00003 -0.00007 21 9 O 1S 0.18856 -0.00003 -0.17703 0.07990 0.14001 22 1PX -0.04375 0.00008 0.44632 0.36630 -0.00750 23 1PY -0.33248 0.00000 0.02663 -0.12103 -0.33868 24 1PZ 0.00001 0.40540 -0.00007 -0.00005 0.00004 11 12 13 14 15 O O O O V Eigenvalues -- -0.49664 -0.47093 -0.46540 -0.32462 0.02395 1 1 C 1S 0.00000 -0.00001 -0.00001 0.00000 0.00001 2 1PX 0.00000 -0.00005 -0.00002 0.00000 0.00001 3 1PY -0.23918 -0.00002 -0.00003 0.00001 0.00009 4 1PZ 0.00001 -0.41900 -0.00001 -0.13215 0.00000 5 2 C 1S 0.07722 0.00001 0.00003 0.00001 -0.00002 6 1PX -0.19883 -0.00002 -0.00001 0.00001 0.00004 7 1PY 0.03518 0.00000 0.00004 0.00002 0.00001 8 1PZ 0.00002 0.47710 -0.20232 -0.47329 0.67754 9 3 C 1S -0.07722 0.00000 -0.00001 0.00000 0.00000 10 1PX 0.19883 -0.00006 -0.00001 0.00002 0.00002 11 1PY 0.03518 -0.00003 -0.00004 0.00002 0.00003 12 1PZ -0.00002 0.47709 0.20234 -0.47329 -0.67754 13 4 H 1S 0.00001 -0.30740 -0.00001 -0.16660 0.00000 14 5 H 1S -0.08364 0.00000 -0.00001 -0.00001 0.00001 15 6 H 1S 0.08364 -0.00003 -0.00003 0.00000 -0.00002 16 7 H 1S -0.00001 0.30741 0.00001 0.16658 0.00000 17 8 O 1S 0.19800 0.00000 0.00003 -0.00001 -0.00002 18 1PX -0.13516 0.00002 -0.00002 -0.00002 0.00002 19 1PY 0.60016 0.00004 0.00015 0.00003 0.00004 20 1PZ -0.00012 0.30015 0.67755 0.48940 0.20233 21 9 O 1S -0.19800 -0.00001 -0.00001 0.00000 0.00003 22 1PX 0.13516 0.00000 -0.00002 0.00001 0.00001 23 1PY 0.60016 -0.00001 0.00008 0.00000 0.00005 24 1PZ 0.00010 0.30019 -0.67753 0.48940 -0.20233 16 17 18 19 20 V V V V V Eigenvalues -- 0.04725 0.06922 0.09754 0.14994 0.16280 1 1 C 1S 0.00000 0.31450 0.27064 0.00000 0.00000 2 1PX 0.00000 0.45237 0.45134 0.00000 0.00000 3 1PY 0.66807 0.00000 0.00000 0.43599 -0.12324 4 1PZ -0.00001 -0.00004 -0.00003 0.00000 -0.00001 5 2 C 1S -0.10334 0.14854 -0.12634 0.32206 0.43218 6 1PX 0.28644 -0.30098 0.35573 -0.33629 0.20684 7 1PY 0.16576 -0.09383 0.10709 -0.05590 0.45134 8 1PZ -0.00006 0.00001 -0.00002 -0.00001 0.00002 9 3 C 1S 0.10334 0.14854 -0.12634 -0.32206 -0.43219 10 1PX -0.28644 -0.30099 0.35573 0.33629 -0.20684 11 1PY 0.16576 0.09383 -0.10709 -0.05590 0.45133 12 1PZ 0.00007 -0.00003 0.00004 0.00003 0.00000 13 4 H 1S 0.00000 -0.08621 0.06853 0.00000 0.00001 14 5 H 1S 0.12359 -0.00968 -0.13951 -0.09864 -0.21073 15 6 H 1S -0.12359 -0.00968 -0.13951 0.09864 0.21074 16 7 H 1S 0.00000 -0.08623 0.06856 0.00000 -0.00001 17 8 O 1S -0.19790 -0.16540 0.02519 0.03029 -0.02506 18 1PX 0.02156 -0.15047 0.40151 0.41751 -0.08854 19 1PY 0.31896 0.41139 0.14678 0.00759 -0.07913 20 1PZ -0.00007 -0.00003 0.00000 0.00000 0.00000 21 9 O 1S 0.19790 -0.16540 0.02520 -0.03029 0.02506 22 1PX -0.02156 -0.15047 0.40151 -0.41751 0.08854 23 1PY 0.31896 -0.41139 -0.14678 0.00759 -0.07913 24 1PZ 0.00004 -0.00001 0.00000 0.00001 0.00000 21 22 23 24 V V V V Eigenvalues -- 0.17394 0.18076 0.19878 0.20041 1 1 C 1S -0.50733 0.00000 0.00000 0.07289 2 1PX 0.38828 0.00005 0.00000 0.03521 3 1PY 0.00000 0.00001 0.05710 0.00000 4 1PZ -0.00003 0.67019 -0.00001 -0.00003 5 2 C 1S -0.00060 0.00000 0.06110 -0.31073 6 1PX -0.06054 0.00000 0.30202 -0.16541 7 1PY -0.00467 0.00001 -0.40475 0.30274 8 1PZ 0.00000 0.00878 0.00000 0.00000 9 3 C 1S -0.00060 -0.00001 -0.06110 -0.31072 10 1PX -0.06054 -0.00002 -0.30202 -0.16541 11 1PY 0.00466 0.00000 -0.40475 -0.30274 12 1PZ -0.00001 0.00878 -0.00003 -0.00001 13 4 H 1S 0.53328 -0.51896 0.00000 -0.02572 14 5 H 1S 0.04298 0.00001 -0.48376 0.51939 15 6 H 1S 0.04298 0.00003 0.48376 0.51938 16 7 H 1S 0.53328 0.51895 0.00000 -0.02575 17 8 O 1S -0.03114 0.00000 -0.02848 -0.00190 18 1PX -0.07031 -0.00001 -0.00134 0.08970 19 1PY 0.00985 0.00000 0.06898 0.05187 20 1PZ 0.00000 -0.07767 0.00000 0.00001 21 9 O 1S -0.03114 0.00000 0.02848 -0.00191 22 1PX -0.07031 0.00000 0.00135 0.08969 23 1PY -0.00985 0.00000 0.06898 -0.05187 24 1PZ 0.00000 -0.07767 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13030 2 1PX -0.14001 0.87931 3 1PY 0.00000 0.00000 0.69030 4 1PZ 0.00001 0.00002 0.00001 1.10170 5 2 C 1S 0.01963 0.00200 -0.04321 0.00000 1.12101 6 1PX -0.04054 0.00986 -0.07299 0.00000 0.13655 7 1PY -0.04781 -0.02948 -0.01528 0.00000 -0.02733 8 1PZ -0.00001 -0.00001 -0.00002 -0.01177 0.00000 9 3 C 1S 0.01963 0.00200 0.04321 0.00000 0.34068 10 1PX -0.04054 0.00986 0.07299 0.00000 0.01631 11 1PY 0.04781 0.02948 -0.01528 0.00000 -0.51346 12 1PZ 0.00000 0.00000 0.00000 -0.01177 -0.00002 13 4 H 1S 0.56198 -0.39612 0.00001 0.69562 0.02758 14 5 H 1S 0.04950 0.06473 -0.07581 0.00000 0.62080 15 6 H 1S 0.04950 0.06473 0.07581 -0.00001 -0.03990 16 7 H 1S 0.56198 -0.39623 -0.00001 -0.69557 0.02759 17 8 O 1S 0.05908 0.15121 0.23508 -0.00002 0.01901 18 1PX -0.20710 -0.17802 -0.41453 0.00003 0.01403 19 1PY -0.33578 -0.51599 -0.46018 0.00005 0.06812 20 1PZ 0.00002 0.00003 0.00005 0.10411 0.00001 21 9 O 1S 0.05908 0.15121 -0.23508 -0.00001 0.08955 22 1PX -0.20710 -0.17802 0.41453 0.00002 0.38959 23 1PY 0.33578 0.51599 -0.46018 -0.00003 0.17389 24 1PZ 0.00001 0.00002 -0.00002 0.10411 0.00000 6 7 8 9 10 6 1PX 0.84541 7 1PY -0.10786 0.97986 8 1PZ -0.00001 -0.00001 1.08172 9 3 C 1S 0.01631 0.51346 0.00002 1.12101 10 1PX 0.16196 0.04169 -0.00004 0.13655 0.84541 11 1PY -0.04169 -0.57237 -0.00004 0.02733 0.10786 12 1PZ -0.00001 -0.00003 0.91797 0.00001 -0.00001 13 4 H 1S -0.04461 -0.01030 0.00912 0.02758 -0.04461 14 5 H 1S 0.51270 -0.53939 0.00000 -0.03990 0.02821 15 6 H 1S 0.02821 -0.03263 0.00000 0.62080 0.51270 16 7 H 1S -0.04462 -0.01030 -0.00911 0.02759 -0.04462 17 8 O 1S 0.03942 0.03299 0.00001 0.08955 -0.28320 18 1PX -0.04918 -0.05084 0.00000 0.38959 -0.66097 19 1PY -0.02498 0.03682 -0.00001 -0.17389 0.34812 20 1PZ 0.00001 0.00001 -0.27281 0.00002 -0.00006 21 9 O 1S -0.28321 -0.10413 -0.00001 0.01901 0.03942 22 1PX -0.66097 -0.28756 -0.00001 0.01403 -0.04918 23 1PY -0.34812 0.00792 -0.00002 -0.06812 0.02498 24 1PZ 0.00000 0.00000 0.27554 0.00000 0.00002 11 12 13 14 15 11 1PY 0.97986 12 1PZ 0.00000 1.08172 13 4 H 1S 0.01030 0.00912 0.86702 14 5 H 1S 0.03263 0.00001 -0.00165 0.81079 15 6 H 1S 0.53939 0.00003 -0.00165 0.02454 0.81079 16 7 H 1S 0.01031 -0.00912 -0.05573 -0.00165 -0.00165 17 8 O 1S 0.10413 -0.00002 0.00114 0.02526 -0.00829 18 1PX 0.28756 -0.00004 -0.00138 0.06041 -0.01643 19 1PY 0.00792 0.00002 0.04298 -0.04976 0.03815 20 1PZ 0.00002 0.27554 -0.08062 0.00000 -0.00001 21 9 O 1S -0.03299 0.00000 0.00114 -0.00829 0.02526 22 1PX 0.05084 -0.00001 -0.00138 -0.01643 0.06041 23 1PY 0.03682 0.00001 -0.04298 -0.03815 0.04976 24 1PZ 0.00001 -0.27281 -0.08062 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86701 17 8 O 1S 0.00114 1.85903 18 1PX -0.00139 -0.09532 1.24108 19 1PY 0.04299 0.25525 -0.03590 1.38723 20 1PZ 0.08061 -0.00003 -0.00002 0.00005 1.90606 21 9 O 1S 0.00114 0.02511 -0.05277 0.00375 0.00001 22 1PX -0.00138 -0.05277 -0.02845 0.03194 -0.00001 23 1PY -0.04298 -0.00375 -0.03194 0.16151 0.00000 24 1PZ 0.08061 0.00000 -0.00001 0.00000 0.06981 21 22 23 24 21 9 O 1S 1.85903 22 1PX -0.09532 1.24108 23 1PY -0.25525 0.03590 1.38723 24 1PZ -0.00001 0.00001 -0.00001 1.90606 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13030 2 1PX 0.00000 0.87931 3 1PY 0.00000 0.00000 0.69030 4 1PZ 0.00000 0.00000 0.00000 1.10170 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12101 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 0.84541 7 1PY 0.00000 0.97986 8 1PZ 0.00000 0.00000 1.08172 9 3 C 1S 0.00000 0.00000 0.00000 1.12101 10 1PX 0.00000 0.00000 0.00000 0.00000 0.84541 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 0.97986 12 1PZ 0.00000 1.08172 13 4 H 1S 0.00000 0.00000 0.86702 14 5 H 1S 0.00000 0.00000 0.00000 0.81079 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.81079 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 0.86701 17 8 O 1S 0.00000 1.85903 18 1PX 0.00000 0.00000 1.24108 19 1PY 0.00000 0.00000 0.00000 1.38723 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.90606 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 1.85903 22 1PX 0.00000 1.24108 23 1PY 0.00000 0.00000 1.38723 24 1PZ 0.00000 0.00000 0.00000 1.90606 Gross orbital populations: 1 1 1 C 1S 1.13030 2 1PX 0.87931 3 1PY 0.69030 4 1PZ 1.10170 5 2 C 1S 1.12101 6 1PX 0.84541 7 1PY 0.97986 8 1PZ 1.08172 9 3 C 1S 1.12101 10 1PX 0.84541 11 1PY 0.97986 12 1PZ 1.08172 13 4 H 1S 0.86702 14 5 H 1S 0.81079 15 6 H 1S 0.81079 16 7 H 1S 0.86701 17 8 O 1S 1.85903 18 1PX 1.24108 19 1PY 1.38723 20 1PZ 1.90606 21 9 O 1S 1.85903 22 1PX 1.24108 23 1PY 1.38723 24 1PZ 1.90606 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801605 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.028001 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867018 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810790 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810790 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 0.867011 0.000000 0.000000 8 O 0.000000 6.393394 0.000000 9 O 0.000000 0.000000 6.393393 Mulliken charges: 1 1 C 0.198395 2 C -0.028000 3 C -0.028001 4 H 0.132982 5 H 0.189210 6 H 0.189210 7 H 0.132989 8 O -0.393394 9 O -0.393393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464367 2 C 0.161211 3 C 0.161210 8 O -0.393394 9 O -0.393393 APT charges: 1 1 C 0.361125 2 C 0.081411 3 C 0.081410 4 H 0.094091 5 H 0.236769 6 H 0.236769 7 H 0.094103 8 O -0.592838 9 O -0.592838 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.549320 2 C 0.318180 3 C 0.318179 8 O -0.592838 9 O -0.592838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3955 Y= 0.0000 Z= 0.0003 Tot= 0.3955 N-N= 1.171046826100D+02 E-N=-1.997914379712D+02 KE=-1.523833814599D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184244 -0.968082 2 O -1.074283 -0.819367 3 O -0.982100 -0.883966 4 O -0.888687 -0.756566 5 O -0.816840 -0.678285 6 O -0.662726 -0.555665 7 O -0.635858 -0.525364 8 O -0.585036 -0.417107 9 O -0.580512 -0.466727 10 O -0.509939 -0.395613 11 O -0.496643 -0.284993 12 O -0.470929 -0.400955 13 O -0.465405 -0.252219 14 O -0.324623 -0.214262 15 V 0.023953 -0.208782 16 V 0.047248 -0.141212 17 V 0.069223 -0.101653 18 V 0.097544 -0.085525 19 V 0.149940 -0.060723 20 V 0.162804 -0.154317 21 V 0.173935 -0.233515 22 V 0.180761 -0.205778 23 V 0.198780 -0.178755 24 V 0.200405 -0.206287 Total kinetic energy from orbitals=-1.523833814599D+01 Exact polarizability: 32.804 0.000 47.202 0.000 0.001 11.155 Approx polarizability: 25.494 0.000 38.697 0.000 0.000 6.711 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.6167 -6.8312 -2.4728 -0.0005 0.0518 0.1450 Low frequencies --- 215.2873 404.4735 695.3067 Diagonal vibrational polarizability: 4.3756838 5.1816658 21.6062406 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 215.2873 404.4734 695.3067 Red. masses -- 2.8370 2.8949 6.8691 Frc consts -- 0.0775 0.2790 1.9566 IR Inten -- 31.3000 0.0000 0.7673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 0.00 0.00 0.00 0.28 0.00 0.00 2 6 0.00 0.00 0.11 0.00 0.00 0.24 -0.20 -0.02 0.00 3 6 0.00 0.00 0.11 0.00 0.00 -0.24 -0.20 0.02 0.00 4 1 0.42 0.00 0.46 0.00 -0.06 0.00 0.36 0.00 0.03 5 1 0.00 0.00 0.21 0.00 0.00 0.65 0.20 0.34 0.00 6 1 0.00 0.00 0.21 0.00 0.00 -0.65 0.20 -0.34 0.00 7 1 -0.42 0.00 0.46 0.00 0.06 0.00 0.36 0.00 -0.03 8 8 0.00 0.00 -0.20 0.00 0.00 0.15 0.01 0.37 0.00 9 8 0.00 0.00 -0.20 0.00 0.00 -0.15 0.01 -0.37 0.00 4 5 6 A A A Frequencies -- 792.9029 797.8995 825.5064 Red. masses -- 1.5065 8.3761 1.1868 Frc consts -- 0.5580 3.1419 0.4765 IR Inten -- 0.0000 5.3756 81.1373 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 -0.15 -0.28 0.33 0.00 0.00 0.00 0.09 3 6 0.00 0.00 0.15 0.28 0.33 0.00 0.00 0.00 0.09 4 1 0.00 -0.01 0.00 0.00 0.10 0.00 0.01 0.00 -0.01 5 1 0.00 0.00 0.69 -0.31 0.30 0.00 0.00 0.00 -0.70 6 1 0.00 0.00 -0.69 0.31 0.30 0.00 0.00 0.00 -0.70 7 1 0.00 0.01 0.00 0.00 0.10 0.00 -0.01 0.00 -0.01 8 8 0.00 0.00 -0.01 0.23 -0.17 0.00 0.00 0.00 -0.02 9 8 0.00 0.00 0.01 -0.23 -0.17 0.00 0.00 0.00 -0.02 7 8 9 A A A Frequencies -- 977.1696 987.9855 1023.2916 Red. masses -- 2.3213 1.4893 1.0389 Frc consts -- 1.3059 0.8565 0.6409 IR Inten -- 78.8603 2.8866 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.24 0.00 0.00 0.00 0.19 0.00 0.00 0.00 2 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.00 0.36 0.00 -0.64 0.00 -0.27 0.00 0.71 0.00 5 1 0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.36 0.00 0.64 0.00 -0.27 0.00 -0.71 0.00 8 8 0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 9 8 -0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 10 11 12 A A A Frequencies -- 1045.8105 1047.2257 1121.1741 Red. masses -- 2.1308 6.2356 2.4444 Frc consts -- 1.3731 4.0291 1.8103 IR Inten -- 27.2632 58.0372 2.0543 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.00 0.00 0.00 -0.27 0.00 -0.12 0.00 0.00 2 6 -0.03 -0.02 0.00 0.34 0.00 0.00 0.16 -0.01 0.00 3 6 -0.03 0.02 0.00 -0.34 0.00 0.00 0.16 0.01 0.00 4 1 0.24 0.00 0.02 0.00 0.36 0.00 -0.15 0.00 -0.04 5 1 -0.46 -0.43 0.00 0.37 0.13 0.00 -0.37 -0.53 0.00 6 1 -0.46 0.43 0.00 -0.37 0.13 0.00 -0.37 0.53 0.00 7 1 0.24 0.00 -0.02 0.00 0.36 0.00 -0.15 0.00 0.04 8 8 -0.07 -0.06 0.00 0.24 0.07 0.00 -0.04 0.15 0.00 9 8 -0.07 0.06 0.00 -0.24 0.07 0.00 -0.04 -0.15 0.00 13 14 15 A A A Frequencies -- 1181.2182 1197.5909 1284.4340 Red. masses -- 3.2960 1.2767 1.1298 Frc consts -- 2.7096 1.0789 1.0982 IR Inten -- 145.8864 2.6433 3.3521 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.00 0.00 0.01 0.00 -0.09 0.00 0.00 2 6 0.18 0.00 0.00 0.07 0.05 0.00 0.03 0.00 0.00 3 6 0.18 0.00 0.00 -0.07 0.05 0.00 0.03 0.00 0.00 4 1 -0.10 0.00 -0.11 0.00 0.42 0.00 0.57 0.00 0.41 5 1 0.52 0.35 0.00 -0.40 -0.39 0.00 0.04 0.02 0.00 6 1 0.52 -0.35 0.00 0.40 -0.39 0.00 0.04 -0.02 0.00 7 1 -0.10 0.00 0.11 0.00 0.42 0.00 0.57 0.00 -0.41 8 8 -0.21 0.00 0.00 -0.04 -0.05 0.00 -0.03 0.00 0.00 9 8 -0.21 0.00 0.00 0.04 -0.05 0.00 -0.03 0.00 0.00 16 17 18 A A A Frequencies -- 1306.9367 1698.8432 2659.6615 Red. masses -- 1.6735 7.5883 1.0966 Frc consts -- 1.6842 12.9033 4.5702 IR Inten -- 27.2561 18.5329 39.1384 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.00 0.03 0.00 0.00 0.00 0.00 -0.09 2 6 -0.09 -0.06 0.00 0.02 0.55 0.00 0.00 0.00 0.00 3 6 0.09 -0.06 0.00 0.02 -0.55 0.00 0.00 0.00 0.00 4 1 0.00 0.63 0.00 0.02 0.00 -0.02 -0.40 0.00 0.58 5 1 0.19 0.19 0.00 -0.38 0.24 0.00 0.00 0.00 0.00 6 1 -0.19 0.19 0.00 -0.38 -0.24 0.00 0.00 0.00 0.00 7 1 0.00 0.63 0.00 0.02 0.00 0.02 0.40 0.00 0.58 8 8 -0.06 0.05 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 9 8 0.06 0.05 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 2696.8920 2771.3161 2785.0851 Red. masses -- 1.0397 1.0757 1.0953 Frc consts -- 4.4554 4.8677 5.0058 IR Inten -- 32.7684 236.5029 131.3411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 0.04 0.00 0.04 -0.05 0.00 3 6 0.00 0.00 0.00 0.03 0.04 0.00 0.04 0.05 0.00 4 1 0.37 0.00 -0.60 0.00 0.00 0.00 0.01 0.00 -0.02 5 1 0.02 -0.02 0.00 0.49 -0.51 0.00 -0.49 0.51 0.00 6 1 0.02 0.02 0.00 -0.49 -0.51 0.00 -0.49 -0.51 0.00 7 1 0.37 0.00 0.60 0.00 0.00 0.00 0.01 0.00 0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 207.81618 215.65214 410.92234 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41678 0.40164 0.21078 Rotational constants (GHZ): 8.68432 8.36876 4.39193 Zero-point vibrational energy 164582.3 (Joules/Mol) 39.33611 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 309.75 581.95 1000.39 1140.81 1148.00 (Kelvin) 1187.72 1405.93 1421.49 1472.29 1504.69 1506.72 1613.12 1699.51 1723.06 1848.01 1880.39 2444.25 3826.65 3880.22 3987.30 4007.11 Zero-point correction= 0.062686 (Hartree/Particle) Thermal correction to Energy= 0.066963 Thermal correction to Enthalpy= 0.067907 Thermal correction to Gibbs Free Energy= 0.035752 Sum of electronic and zero-point Energies= -0.025345 Sum of electronic and thermal Energies= -0.021068 Sum of electronic and thermal Enthalpies= -0.020124 Sum of electronic and thermal Free Energies= -0.052279 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.020 14.834 67.676 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.425 Vibrational 40.243 8.873 4.512 Vibration 1 0.645 1.818 1.998 Vibration 2 0.770 1.460 0.946 Q Log10(Q) Ln(Q) Total Bot 0.358998D-16 -16.444908 -37.865799 Total V=0 0.244697D+13 12.388628 28.525871 Vib (Bot) 0.307613D-28 -28.511996 -65.651296 Vib (Bot) 1 0.920588D+00 -0.035935 -0.082743 Vib (Bot) 2 0.439215D+00 -0.357323 -0.822766 Vib (V=0) 0.209672D+01 0.321541 0.740374 Vib (V=0) 1 0.154761D+01 0.189661 0.436710 Vib (V=0) 2 0.116551D+01 0.066518 0.153163 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485784D+05 4.686443 10.790933 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188127 0.000000168 -0.000003030 2 6 -0.000031807 0.000047018 0.000004070 3 6 -0.000032521 -0.000045957 -0.000002768 4 1 -0.000061206 -0.000000624 -0.000023786 5 1 0.000034036 -0.000086281 -0.000000540 6 1 0.000033996 0.000085715 -0.000001475 7 1 -0.000060014 0.000000810 0.000024713 8 8 -0.000035153 0.000051174 0.000003389 9 8 -0.000035458 -0.000052021 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188127 RMS 0.000052803 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086106 RMS 0.000032918 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00541 0.00920 0.02380 0.02709 0.05655 Eigenvalues --- 0.07582 0.07803 0.08289 0.08822 0.09279 Eigenvalues --- 0.18558 0.23974 0.25104 0.25630 0.27011 Eigenvalues --- 0.27881 0.30409 0.33114 0.34816 0.43317 Eigenvalues --- 0.69006 Angle between quadratic step and forces= 41.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028702 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07389 0.00001 0.00000 0.00009 0.00009 2.07398 R2 2.07390 0.00001 0.00000 0.00008 0.00008 2.07398 R3 2.75670 0.00000 0.00000 -0.00015 -0.00015 2.75655 R4 2.75670 0.00000 0.00000 -0.00015 -0.00015 2.75655 R5 2.54264 0.00007 0.00000 0.00002 0.00002 2.54266 R6 2.01860 0.00009 0.00000 0.00032 0.00032 2.01892 R7 2.65101 0.00001 0.00000 0.00010 0.00010 2.65111 R8 2.01860 0.00009 0.00000 0.00031 0.00031 2.01892 R9 2.65101 0.00001 0.00000 0.00010 0.00010 2.65111 A1 2.03438 -0.00006 0.00000 -0.00119 -0.00119 2.03320 A2 1.89196 0.00000 0.00000 0.00027 0.00027 1.89223 A3 1.89197 0.00000 0.00000 0.00026 0.00026 1.89223 A4 1.89197 0.00000 0.00000 0.00026 0.00026 1.89223 A5 1.89196 0.00001 0.00000 0.00027 0.00027 1.89223 A6 1.85355 0.00006 0.00000 0.00025 0.00025 1.85380 A7 2.38503 0.00003 0.00000 0.00038 0.00038 2.38541 A8 1.93051 0.00000 0.00000 0.00001 0.00001 1.93053 A9 1.96764 -0.00004 0.00000 -0.00040 -0.00040 1.96725 A10 2.38503 0.00003 0.00000 0.00038 0.00038 2.38541 A11 1.93051 0.00000 0.00000 0.00001 0.00001 1.93053 A12 1.96764 -0.00004 0.00000 -0.00039 -0.00039 1.96725 A13 1.85510 -0.00003 0.00000 -0.00014 -0.00014 1.85496 A14 1.85510 -0.00003 0.00000 -0.00014 -0.00014 1.85496 D1 2.02973 0.00004 0.00000 0.00069 0.00069 2.03041 D2 -2.02997 -0.00004 0.00000 -0.00044 -0.00044 -2.03041 D3 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D4 -2.02976 -0.00004 0.00000 -0.00065 -0.00065 -2.03041 D5 2.02993 0.00004 0.00000 0.00048 0.00048 2.03041 D6 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D9 3.14153 0.00000 0.00000 0.00006 0.00006 -3.14159 D10 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D13 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D14 -3.14148 0.00000 0.00000 -0.00012 -0.00012 3.14159 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000769 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-1.509702D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0975 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0975 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4588 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4588 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3455 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.0682 -DE/DX = 0.0001 ! ! R7 R(2,9) 1.4029 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0682 -DE/DX = 0.0001 ! ! R9 R(3,8) 1.4029 -DE/DX = 0.0 ! ! A1 A(4,1,7) 116.5615 -DE/DX = -0.0001 ! ! A2 A(4,1,8) 108.4014 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.4017 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.4016 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.4012 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.2005 -DE/DX = 0.0001 ! ! A7 A(3,2,5) 136.6521 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.6103 -DE/DX = 0.0 ! ! A9 A(5,2,9) 112.7376 -DE/DX = 0.0 ! ! A10 A(2,3,6) 136.6524 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.6102 -DE/DX = 0.0 ! ! A12 A(6,3,8) 112.7374 -DE/DX = 0.0 ! ! A13 A(1,8,3) 106.2895 -DE/DX = 0.0 ! ! A14 A(1,9,2) 106.2895 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 116.2947 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -116.3087 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -0.0072 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -116.2969 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 116.3065 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 0.0048 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0009 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) -180.0016 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -180.0035 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) -0.0043 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -0.0005 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 179.9975 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 0.0072 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) 180.0066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RPM6|ZDO|C3H4O2|TK1414|24-Nov-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,-0.92105264,1.05263156,0.|C,1.26789036,0.37987 556,-0.000047|C,1.26789236,1.72538256,-0.00001|H,-1.49797864,1.0526485 6,0.933578|H,2.00112836,-0.39691844,-0.00004|H,2.00112936,2.50217856,0 .000051|H,-1.49811964,1.05261356,-0.933493|O,-0.04517364,2.21920156,-0 .000085|O,-0.04517564,-0.11393944,-0.000051||Version=EM64W-G09RevD.01| State=1-A|HF=-0.0880312|RMSD=2.674e-010|RMSF=5.280e-005|ZeroPoint=0.06 26861|Thermal=0.0669632|Dipole=0.1555828,-0.0000015,0.0001055|DipoleDe riv=0.5402912,-0.0000005,-0.0000623,-0.0000004,0.3746202,-0.0000132,-0 .0000621,-0.000026,0.1684646,0.3544128,0.7811801,0.0000075,0.5201821,0 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IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 14:14:48 2016.