Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7388. 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 17-Oct-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ml6614\Desktop\Year 3 Computing\Transition states\Exer cise 1\opt_butadiene_wiki.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 -1.5386 0.47769 0.10228 H -2.59596 0.45763 -0.11745 H -1.21371 1.4042 0.55491 C 1.53845 0.47786 -0.10231 H 1.21305 1.40435 -0.55466 H 2.59582 0.4582 0.11722 C -0.71934 -0.54308 -0.15233 C 0.71956 -0.54322 0.15238 H -1.08512 -1.46996 -0.60377 H 1.08549 -1.46992 0.60362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 estimate D2E/DX2 ! ! R2 R(1,3) 1.0811 estimate D2E/DX2 ! ! R3 R(1,7) 1.3334 estimate D2E/DX2 ! ! R4 R(4,5) 1.0812 estimate D2E/DX2 ! ! R5 R(4,6) 1.0801 estimate D2E/DX2 ! ! R6 R(4,8) 1.3334 estimate D2E/DX2 ! ! R7 R(7,8) 1.4708 estimate D2E/DX2 ! ! R8 R(7,9) 1.0939 estimate D2E/DX2 ! ! R9 R(8,10) 1.0938 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.2824 estimate D2E/DX2 ! ! A2 A(2,1,7) 123.257 estimate D2E/DX2 ! ! A3 A(3,1,7) 123.4592 estimate D2E/DX2 ! ! A4 A(5,4,6) 113.2837 estimate D2E/DX2 ! ! A5 A(5,4,8) 123.4548 estimate D2E/DX2 ! ! A6 A(6,4,8) 123.2602 estimate D2E/DX2 ! ! A7 A(1,7,8) 124.1667 estimate D2E/DX2 ! ! A8 A(1,7,9) 121.4651 estimate D2E/DX2 ! ! A9 A(8,7,9) 114.3637 estimate D2E/DX2 ! ! A10 A(4,8,7) 124.1357 estimate D2E/DX2 ! ! A11 A(4,8,10) 121.4752 estimate D2E/DX2 ! ! A12 A(7,8,10) 114.3846 estimate D2E/DX2 ! ! D1 D(2,1,7,8) -179.2741 estimate D2E/DX2 ! ! D2 D(2,1,7,9) -0.0955 estimate D2E/DX2 ! ! D3 D(3,1,7,8) 0.2748 estimate D2E/DX2 ! ! D4 D(3,1,7,9) 179.4535 estimate D2E/DX2 ! ! D5 D(5,4,8,7) 0.2839 estimate D2E/DX2 ! ! D6 D(5,4,8,10) 179.4657 estimate D2E/DX2 ! ! D7 D(6,4,8,7) -179.2775 estimate D2E/DX2 ! ! D8 D(6,4,8,10) -0.0956 estimate D2E/DX2 ! ! D9 D(1,7,8,4) -44.609 estimate D2E/DX2 ! ! D10 D(1,7,8,10) 136.1571 estimate D2E/DX2 ! ! D11 D(9,7,8,4) 136.1601 estimate D2E/DX2 ! ! D12 D(9,7,8,10) -43.0738 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538604 0.477689 0.102278 2 1 0 -2.595961 0.457625 -0.117447 3 1 0 -1.213706 1.404202 0.554909 4 6 0 1.538454 0.477862 -0.102305 5 1 0 1.213048 1.404346 -0.554661 6 1 0 2.595822 0.458202 0.117220 7 6 0 -0.719338 -0.543078 -0.152327 8 6 0 0.719558 -0.543223 0.152376 9 1 0 -1.085120 -1.469959 -0.603774 10 1 0 1.085488 -1.469922 0.603624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080132 0.000000 3 H 1.081138 1.805187 0.000000 4 C 3.083852 4.134492 2.977318 0.000000 5 H 2.976886 3.949175 2.668385 1.081151 0.000000 6 H 4.134499 5.197084 3.949556 1.080095 1.805180 7 C 1.333411 2.127049 2.129902 2.478396 2.772805 8 C 2.478723 3.473783 2.773447 1.333442 2.129896 9 H 2.120729 2.496945 3.101593 3.305846 3.680437 10 H 3.306115 4.217635 3.680931 2.120702 3.101502 6 7 8 9 10 6 H 0.000000 7 C 3.473543 0.000000 8 C 2.127077 1.470804 0.000000 9 H 4.217460 1.093942 2.165055 0.000000 10 H 2.497070 2.165156 1.093755 2.483817 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.538604 -0.477690 0.102278 2 1 0 2.595961 -0.457626 -0.117447 3 1 0 1.213705 -1.404202 0.554909 4 6 0 -1.538454 -0.477862 -0.102305 5 1 0 -1.213049 -1.404346 -0.554661 6 1 0 -2.595822 -0.458202 0.117220 7 6 0 0.719338 0.543078 -0.152327 8 6 0 -0.719558 0.543223 0.152376 9 1 0 1.085120 1.469959 -0.603774 10 1 0 -1.085488 1.469922 0.603624 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5169532 5.5937081 4.6169823 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.907539426764 -0.902702387180 0.193277220447 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 4.905654589572 -0.864787349873 -0.221942854102 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 2.293570810760 -2.653558084280 1.048625849701 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.907257488311 -0.903028064776 -0.193328620997 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.292329641183 -2.653829222940 -1.048157575565 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -4.905393422033 -0.865875621175 0.221513508324 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 C7 Shell 7 SP 6 bf 13 - 16 1.359351469798 1.026268019795 -0.287856501617 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 C8 Shell 8 SP 6 bf 17 - 20 -1.359767903848 1.026542612284 0.287948720252 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.050579649167 2.777819119569 -1.140967695130 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -2.051275012698 2.777750077964 1.140683858264 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6096590872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464522774505E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03428 -0.94201 -0.80279 -0.68311 -0.61421 Alpha occ. eigenvalues -- -0.54480 -0.53674 -0.47185 -0.43498 -0.41330 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01945 0.06358 0.15998 0.19574 0.21082 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23589 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03428 -0.94201 -0.80279 -0.68311 -0.61421 1 1 C 1S 0.36776 0.47769 0.37302 -0.22780 -0.04121 2 1PX -0.11687 -0.02863 0.10606 -0.12969 -0.34798 3 1PY 0.10333 0.09705 -0.13101 0.29617 -0.14119 4 1PZ -0.02204 -0.02766 0.01884 -0.11771 0.09482 5 2 H 1S 0.12214 0.21097 0.22881 -0.17470 -0.25318 6 3 H 1S 0.14534 0.17422 0.22749 -0.26519 0.14771 7 4 C 1S 0.36789 -0.47749 0.37321 0.22769 -0.04134 8 1PX 0.11686 -0.02857 -0.10608 -0.12936 0.34824 9 1PY 0.10339 -0.09704 -0.13106 -0.29622 -0.14081 10 1PZ 0.02206 -0.02767 -0.01883 -0.11772 -0.09465 11 5 H 1S 0.14540 -0.17412 0.22757 0.26516 0.14753 12 6 H 1S 0.12219 -0.21089 0.22895 0.17454 -0.25336 13 7 C 1S 0.50835 0.32408 -0.28407 0.30967 0.00217 14 1PX -0.05419 0.22637 0.23248 0.14579 -0.29118 15 1PY -0.08921 -0.10314 -0.23124 0.13384 -0.30503 16 1PZ 0.03972 0.01371 0.01213 -0.12961 0.11803 17 8 C 1S 0.50842 -0.32402 -0.28407 -0.30963 0.00230 18 1PX 0.05416 0.22625 -0.23249 0.14609 0.29110 19 1PY -0.08928 0.10310 -0.23129 -0.13401 -0.30504 20 1PZ -0.03973 0.01371 -0.01215 -0.12967 -0.11794 21 9 H 1S 0.18131 0.13797 -0.19868 0.27746 -0.26571 22 10 H 1S 0.18136 -0.13799 -0.19871 -0.27765 -0.26564 6 7 8 9 10 O O O O O Eigenvalues -- -0.54480 -0.53674 -0.47185 -0.43498 -0.41330 1 1 C 1S -0.01896 -0.01247 -0.01538 -0.00804 -0.04584 2 1PX -0.15686 0.44845 -0.19189 0.31090 0.14276 3 1PY 0.40256 -0.07115 -0.38437 0.11601 0.06719 4 1PZ -0.16568 -0.15143 0.08620 -0.12720 0.42750 5 2 H 1S -0.09544 0.32554 -0.17124 0.27264 0.01815 6 3 H 1S -0.27089 -0.09266 0.31043 -0.21714 0.04671 7 4 C 1S -0.01897 0.01249 0.01537 -0.00805 0.04586 8 1PX 0.15625 0.44839 -0.19240 -0.31071 0.14312 9 1PY 0.40264 0.07175 0.38447 0.11551 -0.06718 10 1PZ 0.16581 -0.15111 0.08615 0.12771 0.42730 11 5 H 1S -0.27100 0.09231 -0.31064 -0.21703 -0.04640 12 6 H 1S -0.09513 -0.32546 0.17150 0.27252 -0.01854 13 7 C 1S 0.00865 -0.05363 0.08179 0.05075 0.02542 14 1PX 0.31056 -0.04399 -0.06059 -0.40056 0.08587 15 1PY -0.30641 0.24109 0.20657 -0.14842 0.32709 16 1PZ 0.00030 -0.24789 -0.25010 0.11175 0.38948 17 8 C 1S 0.00862 0.05359 -0.08173 0.05078 -0.02551 18 1PX -0.31055 -0.04419 -0.06020 0.40077 0.08522 19 1PY -0.30620 -0.24140 -0.20664 -0.14860 -0.32679 20 1PZ -0.00008 -0.24786 -0.25025 -0.11075 0.38964 21 9 H 1S -0.11299 0.17829 0.25729 -0.23401 0.14566 22 10 H 1S -0.11278 -0.17842 -0.25744 -0.23387 -0.14530 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01945 0.06358 0.15998 0.19574 1 1 C 1S -0.02271 0.02400 0.03305 0.00384 -0.08180 2 1PX -0.07061 0.07674 -0.10645 0.13593 0.01776 3 1PY -0.23502 0.23139 -0.13229 0.00110 -0.29739 4 1PZ -0.49357 0.48037 -0.40995 -0.03074 0.09048 5 2 H 1S 0.01037 -0.00734 -0.01034 -0.21667 0.08765 6 3 H 1S 0.00861 0.00157 0.00258 0.09533 -0.25147 7 4 C 1S -0.02273 -0.02403 0.03303 -0.00363 -0.08193 8 1PX 0.07057 0.07673 0.10639 0.13603 -0.01753 9 1PY -0.23486 -0.23133 -0.13214 -0.00081 -0.29732 10 1PZ 0.49368 0.48052 0.40990 -0.03068 -0.09040 11 5 H 1S 0.00856 -0.00156 0.00262 -0.09528 -0.25129 12 6 H 1S 0.01040 0.00736 -0.01033 0.21655 0.08786 13 7 C 1S 0.00549 -0.00903 -0.00689 -0.27199 -0.03642 14 1PX -0.07230 -0.08614 0.09155 0.57604 0.04545 15 1PY -0.11075 -0.16888 0.21640 0.02122 -0.35077 16 1PZ -0.41742 -0.41335 0.49308 -0.12158 0.20148 17 8 C 1S 0.00545 0.00904 -0.00685 0.27193 -0.03577 18 1PX 0.07227 -0.08611 -0.09146 0.57616 -0.04500 19 1PY -0.11078 0.16885 0.21629 -0.02090 -0.35028 20 1PZ 0.41747 -0.41347 -0.49304 -0.12130 -0.20138 21 9 H 1S 0.06065 -0.04701 -0.06015 -0.05930 0.39878 22 10 H 1S 0.06056 0.04697 -0.06016 0.05899 0.39798 16 17 18 19 20 V V V V V Eigenvalues -- 0.21082 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.07978 0.19025 -0.09212 -0.17896 0.40610 2 1PX 0.08028 -0.22649 0.44265 -0.37111 0.11773 3 1PY 0.18162 0.36093 -0.12724 -0.07961 0.09219 4 1PZ -0.10766 -0.11614 -0.04452 0.10449 -0.05638 5 2 H 1S -0.04534 0.02345 -0.34998 0.46130 -0.39064 6 3 H 1S 0.30210 0.13395 0.13342 -0.08338 -0.15072 7 4 C 1S 0.07936 -0.19035 -0.09233 0.17583 0.40799 8 1PX 0.07939 -0.22689 -0.44235 -0.37015 -0.12093 9 1PY -0.18270 -0.36112 -0.12643 0.07782 0.09258 10 1PZ -0.10778 -0.11606 0.04484 0.10356 0.05716 11 5 H 1S -0.30240 -0.13370 0.13451 0.08369 -0.15049 12 6 H 1S 0.04479 -0.02393 -0.34973 -0.45808 -0.39479 13 7 C 1S 0.24586 -0.39047 0.26637 -0.04163 -0.23225 14 1PX -0.04752 -0.15179 0.17621 0.22344 -0.20432 15 1PY 0.29828 0.22528 -0.14698 0.12013 0.03947 16 1PZ -0.07864 -0.03277 0.04466 -0.08841 0.00842 17 8 C 1S -0.24501 0.39083 0.26647 0.04413 -0.23206 18 1PX -0.04822 -0.15197 -0.17588 0.22135 0.20608 19 1PY -0.29906 -0.22544 -0.14608 -0.12031 0.03856 20 1PZ -0.07894 -0.03277 -0.04445 -0.08813 -0.00912 21 9 H 1S -0.43724 0.15010 -0.10837 -0.15039 0.18315 22 10 H 1S 0.43725 -0.15039 -0.10920 0.14827 0.18451 21 22 V V Eigenvalues -- 0.23589 0.24262 1 1 C 1S -0.20264 0.37812 2 1PX 0.07792 -0.06676 3 1PY 0.30187 -0.14879 4 1PZ -0.14620 0.06868 5 2 H 1S 0.02559 -0.16878 6 3 H 1S 0.42562 -0.40832 7 4 C 1S -0.20163 -0.37805 8 1PX -0.07873 -0.06683 9 1PY 0.30166 0.14927 10 1PZ 0.14616 0.06882 11 5 H 1S 0.42494 0.40867 12 6 H 1S 0.02437 0.16870 13 7 C 1S -0.17868 0.01293 14 1PX -0.11165 -0.02123 15 1PY -0.15709 0.28317 16 1PZ 0.10935 -0.08048 17 8 C 1S -0.17872 -0.01357 18 1PX 0.11227 -0.02078 19 1PY -0.15718 -0.28342 20 1PZ -0.10949 -0.08065 21 9 H 1S 0.27900 -0.20687 22 10 H 1S 0.27940 0.20762 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03936 1.09640 3 1PY -0.05133 0.04586 1.06594 4 1PZ 0.00989 -0.02898 -0.02954 1.04962 5 2 H 1S 0.55680 0.79030 0.04355 -0.17588 0.85115 6 3 H 1S 0.55356 -0.26986 -0.68625 0.34098 -0.00048 7 4 C 1S -0.01059 0.01277 0.01822 0.03166 0.00386 8 1PX -0.01277 0.00769 -0.00470 -0.00007 0.00205 9 1PY 0.01820 0.00471 0.04775 0.09506 -0.00700 10 1PZ -0.03164 -0.00008 -0.09509 -0.13918 0.01000 11 5 H 1S 0.00229 -0.00958 -0.00111 -0.00727 -0.00279 12 6 H 1S 0.00386 -0.00206 -0.00701 -0.01002 0.00861 13 7 C 1S 0.32543 -0.32364 0.38955 -0.09266 -0.01424 14 1PX 0.30046 -0.11411 0.39588 0.05575 0.00120 15 1PY -0.39582 0.40511 -0.19068 0.40243 0.00991 16 1PZ 0.09599 0.05717 0.39983 0.79934 -0.00283 17 8 C 1S -0.00453 0.01841 0.00049 -0.01515 0.05261 18 1PX -0.01082 0.02880 -0.00664 0.00263 0.07810 19 1PY 0.00785 0.00176 -0.01072 -0.03008 -0.00600 20 1PZ 0.00458 -0.02117 0.01215 -0.01013 -0.01770 21 9 H 1S -0.00798 0.00466 -0.02166 0.01318 -0.02234 22 10 H 1S 0.03269 -0.04105 0.00355 -0.07036 -0.01135 6 7 8 9 10 6 3 H 1S 0.84622 7 4 C 1S 0.00229 1.11921 8 1PX 0.00957 -0.03934 1.09645 9 1PY -0.00111 -0.05134 -0.04585 1.06591 10 1PZ 0.00728 -0.00991 -0.02897 0.02954 1.04957 11 5 H 1S 0.01501 0.55355 0.27023 -0.68620 -0.34080 12 6 H 1S -0.00279 0.55681 -0.79036 0.04325 0.17570 13 7 C 1S 0.00429 -0.00453 -0.01839 0.00049 0.01515 14 1PX -0.01144 0.01081 0.02876 0.00662 0.00265 15 1PY 0.01450 0.00785 -0.00178 -0.01072 0.03010 16 1PZ -0.00338 -0.00459 -0.02118 -0.01217 -0.01012 17 8 C 1S -0.01914 0.32539 0.32344 0.38965 0.09265 18 1PX -0.02847 -0.30039 -0.11395 -0.39582 0.05568 19 1PY 0.00013 -0.39589 -0.40496 -0.19104 -0.40242 20 1PZ 0.00392 -0.09603 0.05717 -0.39975 0.79946 21 9 H 1S 0.08892 0.03269 0.04104 0.00356 0.07039 22 10 H 1S 0.00638 -0.00798 -0.00465 -0.02167 -0.01316 11 12 13 14 15 11 5 H 1S 0.84622 12 6 H 1S -0.00048 0.85116 13 7 C 1S -0.01915 0.05261 1.10588 14 1PX 0.02848 -0.07808 0.01168 0.97874 15 1PY 0.00012 -0.00600 0.05836 0.02666 1.03797 16 1PZ -0.00394 0.01772 -0.02513 -0.00895 -0.03119 17 8 C 1S 0.00429 -0.01423 0.26149 -0.46081 -0.02296 18 1PX 0.01144 -0.00118 0.46087 -0.63704 -0.02239 19 1PY 0.01450 0.00991 -0.02298 0.02242 0.09259 20 1PZ 0.00339 0.00283 -0.10663 0.18310 0.01956 21 9 H 1S 0.00639 -0.01135 0.56266 0.27275 0.68027 22 10 H 1S 0.08890 -0.02231 -0.02065 0.02971 0.01342 16 17 18 19 20 16 1PZ 0.99014 17 8 C 1S 0.10666 1.10587 18 1PX 0.18317 -0.01170 0.97875 19 1PY -0.01957 0.05839 -0.02665 1.03797 20 1PZ 0.18100 0.02513 -0.00893 0.03115 0.99013 21 9 H 1S -0.32790 -0.02063 -0.02970 0.01342 -0.01624 22 10 H 1S 0.01622 0.56278 -0.27283 0.68022 0.32775 21 22 21 9 H 1S 0.85877 22 10 H 1S -0.00238 0.85876 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09640 3 1PY 0.00000 0.00000 1.06594 4 1PZ 0.00000 0.00000 0.00000 1.04962 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85115 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84622 7 4 C 1S 0.00000 1.11921 8 1PX 0.00000 0.00000 1.09645 9 1PY 0.00000 0.00000 0.00000 1.06591 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.04957 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84622 12 6 H 1S 0.00000 0.85116 13 7 C 1S 0.00000 0.00000 1.10588 14 1PX 0.00000 0.00000 0.00000 0.97874 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03797 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99014 17 8 C 1S 0.00000 1.10587 18 1PX 0.00000 0.00000 0.97875 19 1PY 0.00000 0.00000 0.00000 1.03797 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85877 22 10 H 1S 0.00000 0.85876 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09640 3 1PY 1.06594 4 1PZ 1.04962 5 2 H 1S 0.85115 6 3 H 1S 0.84622 7 4 C 1S 1.11921 8 1PX 1.09645 9 1PY 1.06591 10 1PZ 1.04957 11 5 H 1S 0.84622 12 6 H 1S 0.85116 13 7 C 1S 1.10588 14 1PX 0.97874 15 1PY 1.03797 16 1PZ 0.99014 17 8 C 1S 1.10587 18 1PX 0.97875 19 1PY 1.03797 20 1PZ 0.99013 21 9 H 1S 0.85877 22 10 H 1S 0.85876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331155 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851150 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846221 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331134 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846217 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851162 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.112722 0.000000 0.000000 0.000000 8 C 0.000000 4.112714 0.000000 0.000000 9 H 0.000000 0.000000 0.858766 0.000000 10 H 0.000000 0.000000 0.000000 0.858758 Mulliken charges: 1 1 C -0.331155 2 H 0.148850 3 H 0.153779 4 C -0.331134 5 H 0.153783 6 H 0.148838 7 C -0.112722 8 C -0.112714 9 H 0.141234 10 H 0.141242 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028527 4 C -0.028513 7 C 0.028512 8 C 0.028528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1430 Z= 0.0000 Tot= 0.1430 N-N= 7.060965908724D+01 E-N=-1.143400214519D+02 KE=-1.311220204282D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034284 -1.013596 2 O -0.942013 -0.919941 3 O -0.802793 -0.789215 4 O -0.683112 -0.673571 5 O -0.614213 -0.577704 6 O -0.544797 -0.475364 7 O -0.536737 -0.498326 8 O -0.471854 -0.460868 9 O -0.434984 -0.423355 10 O -0.413295 -0.383723 11 O -0.359013 -0.340439 12 V 0.019451 -0.241443 13 V 0.063580 -0.213483 14 V 0.159980 -0.164507 15 V 0.195739 -0.190170 16 V 0.210820 -0.215735 17 V 0.214459 -0.145192 18 V 0.217535 -0.160795 19 V 0.232871 -0.178387 20 V 0.233340 -0.205473 21 V 0.235892 -0.192375 22 V 0.242619 -0.195025 Total kinetic energy from orbitals=-1.311220204282D+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 0.000016333 0.000009743 0.000011479 2 1 0.000008655 0.000003829 0.000001151 3 1 -0.000005389 0.000002744 -0.000000743 4 6 -0.000021622 -0.000004180 0.000009107 5 1 0.000011713 -0.000002188 -0.000003136 6 1 0.000008699 0.000000626 -0.000003021 7 6 -0.000015242 -0.000116603 -0.000041424 8 6 -0.000017597 0.000049781 0.000001647 9 1 0.000027781 0.000061796 0.000032917 10 1 -0.000013331 -0.000005550 -0.000007975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116603 RMS 0.000029273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075232 RMS 0.000018512 Search for a local minimum. Step number 1 out of a maximum of 43 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 --- 0.01152 0.02121 0.02121 0.02969 0.02969 Eigenvalues --- 0.02970 0.02970 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34361 0.34382 0.35644 0.35856 0.35857 Eigenvalues --- 0.35978 0.35983 0.58700 0.58707 RFO step: Lambda=-4.56631428D-08 EMin= 1.15214901D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009875 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04115 -0.00001 0.00000 -0.00002 -0.00002 2.04113 R2 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R3 2.51978 0.00000 0.00000 0.00000 0.00000 2.51979 R4 2.04308 0.00000 0.00000 -0.00001 -0.00001 2.04307 R5 2.04108 0.00001 0.00000 0.00002 0.00002 2.04111 R6 2.51984 -0.00001 0.00000 -0.00001 -0.00001 2.51983 R7 2.77942 -0.00003 0.00000 -0.00009 -0.00009 2.77933 R8 2.06725 -0.00008 0.00000 -0.00022 -0.00022 2.06703 R9 2.06690 0.00000 0.00000 -0.00001 -0.00001 2.06689 A1 1.97715 -0.00001 0.00000 -0.00004 -0.00004 1.97711 A2 2.15124 0.00000 0.00000 0.00000 0.00000 2.15124 A3 2.15477 0.00001 0.00000 0.00004 0.00004 2.15481 A4 1.97717 -0.00001 0.00000 -0.00005 -0.00005 1.97712 A5 2.15469 0.00001 0.00000 0.00007 0.00007 2.15477 A6 2.15130 0.00000 0.00000 -0.00002 -0.00002 2.15127 A7 2.16712 -0.00004 0.00000 -0.00019 -0.00019 2.16693 A8 2.11997 0.00002 0.00000 0.00011 0.00011 2.12008 A9 1.99602 0.00002 0.00000 0.00007 0.00007 1.99609 A10 2.16658 0.00003 0.00000 0.00012 0.00012 2.16669 A11 2.12014 0.00000 0.00000 0.00004 0.00004 2.12018 A12 1.99639 -0.00003 0.00000 -0.00015 -0.00015 1.99623 D1 -3.12892 0.00000 0.00000 -0.00004 -0.00004 -3.12897 D2 -0.00167 0.00000 0.00000 -0.00007 -0.00007 -0.00174 D3 0.00480 0.00000 0.00000 0.00003 0.00003 0.00483 D4 3.13205 0.00000 0.00000 0.00001 0.00001 3.13206 D5 0.00495 0.00000 0.00000 -0.00006 -0.00006 0.00490 D6 3.13227 -0.00001 0.00000 -0.00028 -0.00028 3.13199 D7 -3.12898 0.00001 0.00000 0.00023 0.00023 -3.12875 D8 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00166 D9 -0.77857 0.00000 0.00000 -0.00005 -0.00005 -0.77862 D10 2.37639 0.00000 0.00000 0.00016 0.00016 2.37655 D11 2.37644 0.00000 0.00000 -0.00002 -0.00002 2.37642 D12 -0.75178 0.00000 0.00000 0.00019 0.00019 -0.75159 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000225 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-2.283160D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0811 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0812 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0801 -DE/DX = 0.0 ! ! R6 R(4,8) 1.3334 -DE/DX = 0.0 ! ! R7 R(7,8) 1.4708 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0939 -DE/DX = -0.0001 ! ! R9 R(8,10) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2824 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.257 -DE/DX = 0.0 ! ! A3 A(3,1,7) 123.4592 -DE/DX = 0.0 ! ! A4 A(5,4,6) 113.2837 -DE/DX = 0.0 ! ! A5 A(5,4,8) 123.4548 -DE/DX = 0.0 ! ! A6 A(6,4,8) 123.2602 -DE/DX = 0.0 ! ! A7 A(1,7,8) 124.1667 -DE/DX = 0.0 ! ! A8 A(1,7,9) 121.4651 -DE/DX = 0.0 ! ! A9 A(8,7,9) 114.3637 -DE/DX = 0.0 ! ! A10 A(4,8,7) 124.1357 -DE/DX = 0.0 ! ! A11 A(4,8,10) 121.4752 -DE/DX = 0.0 ! ! A12 A(7,8,10) 114.3846 -DE/DX = 0.0 ! ! D1 D(2,1,7,8) -179.2741 -DE/DX = 0.0 ! ! D2 D(2,1,7,9) -0.0955 -DE/DX = 0.0 ! ! D3 D(3,1,7,8) 0.2748 -DE/DX = 0.0 ! ! D4 D(3,1,7,9) 179.4535 -DE/DX = 0.0 ! ! D5 D(5,4,8,7) 0.2839 -DE/DX = 0.0 ! ! D6 D(5,4,8,10) 179.4657 -DE/DX = 0.0 ! ! D7 D(6,4,8,7) -179.2775 -DE/DX = 0.0 ! ! D8 D(6,4,8,10) -0.0956 -DE/DX = 0.0 ! ! D9 D(1,7,8,4) -44.609 -DE/DX = 0.0 ! ! D10 D(1,7,8,10) 136.1571 -DE/DX = 0.0 ! ! D11 D(9,7,8,4) 136.1601 -DE/DX = 0.0 ! ! D12 D(9,7,8,10) -43.0738 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538604 0.477689 0.102278 2 1 0 -2.595961 0.457625 -0.117447 3 1 0 -1.213706 1.404202 0.554909 4 6 0 1.538454 0.477862 -0.102305 5 1 0 1.213048 1.404346 -0.554661 6 1 0 2.595822 0.458202 0.117220 7 6 0 -0.719338 -0.543078 -0.152327 8 6 0 0.719558 -0.543223 0.152376 9 1 0 -1.085120 -1.469959 -0.603774 10 1 0 1.085488 -1.469922 0.603624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080132 0.000000 3 H 1.081138 1.805187 0.000000 4 C 3.083852 4.134492 2.977318 0.000000 5 H 2.976886 3.949175 2.668385 1.081151 0.000000 6 H 4.134499 5.197084 3.949556 1.080095 1.805180 7 C 1.333411 2.127049 2.129902 2.478396 2.772805 8 C 2.478723 3.473783 2.773447 1.333442 2.129896 9 H 2.120729 2.496945 3.101593 3.305846 3.680437 10 H 3.306115 4.217635 3.680931 2.120702 3.101502 6 7 8 9 10 6 H 0.000000 7 C 3.473543 0.000000 8 C 2.127077 1.470804 0.000000 9 H 4.217460 1.093942 2.165055 0.000000 10 H 2.497070 2.165156 1.093755 2.483817 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.538604 -0.477690 0.102278 2 1 0 2.595961 -0.457626 -0.117447 3 1 0 1.213705 -1.404202 0.554909 4 6 0 -1.538454 -0.477862 -0.102305 5 1 0 -1.213049 -1.404346 -0.554661 6 1 0 -2.595822 -0.458202 0.117220 7 6 0 0.719338 0.543078 -0.152327 8 6 0 -0.719558 0.543223 0.152376 9 1 0 1.085120 1.469959 -0.603774 10 1 0 -1.085488 1.469922 0.603624 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5169532 5.5937081 4.6169823 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C4H6|ML6614|17-Oct-2016|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-1.538604,0.477689,0.102278|H,-2.595 961,0.457625,-0.117447|H,-1.213706,1.404202,0.554909|C,1.538454,0.4778 62,-0.102305|H,1.213048,1.404346,-0.554661|H,2.595822,0.458202,0.11722 |C,-0.719338,-0.543078,-0.152327|C,0.719558,-0.543223,0.152376|H,-1.08 512,-1.469959,-0.603774|H,1.085488,-1.469922,0.603624||Version=EM64W-G 09RevD.01|State=1-A|HF=0.0464523|RMSD=3.758e-009|RMSF=2.927e-005|Dipol e=-0.0000294,-0.0562419,-0.0000136|PG=C01 [X(C4H6)]||@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. 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 Mon Oct 17 15:53:38 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\ml6614\Desktop\Year 3 Computing\Transition states\Exercise 1\opt_butadiene_wiki.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.538604,0.477689,0.102278 H,0,-2.595961,0.457625,-0.117447 H,0,-1.213706,1.404202,0.554909 C,0,1.538454,0.477862,-0.102305 H,0,1.213048,1.404346,-0.554661 H,0,2.595822,0.458202,0.11722 C,0,-0.719338,-0.543078,-0.152327 C,0,0.719558,-0.543223,0.152376 H,0,-1.08512,-1.469959,-0.603774 H,0,1.085488,-1.469922,0.603624 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0811 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0812 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0801 calculate D2E/DX2 analytically ! ! R6 R(4,8) 1.3334 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.4708 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0939 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0938 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2824 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.257 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 123.4592 calculate D2E/DX2 analytically ! ! A4 A(5,4,6) 113.2837 calculate D2E/DX2 analytically ! ! A5 A(5,4,8) 123.4548 calculate D2E/DX2 analytically ! ! A6 A(6,4,8) 123.2602 calculate D2E/DX2 analytically ! ! A7 A(1,7,8) 124.1667 calculate D2E/DX2 analytically ! ! A8 A(1,7,9) 121.4651 calculate D2E/DX2 analytically ! ! A9 A(8,7,9) 114.3637 calculate D2E/DX2 analytically ! ! A10 A(4,8,7) 124.1357 calculate D2E/DX2 analytically ! ! A11 A(4,8,10) 121.4752 calculate D2E/DX2 analytically ! ! A12 A(7,8,10) 114.3846 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,8) -179.2741 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,9) -0.0955 calculate D2E/DX2 analytically ! ! D3 D(3,1,7,8) 0.2748 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,9) 179.4535 calculate D2E/DX2 analytically ! ! D5 D(5,4,8,7) 0.2839 calculate D2E/DX2 analytically ! ! D6 D(5,4,8,10) 179.4657 calculate D2E/DX2 analytically ! ! D7 D(6,4,8,7) -179.2775 calculate D2E/DX2 analytically ! ! D8 D(6,4,8,10) -0.0956 calculate D2E/DX2 analytically ! ! D9 D(1,7,8,4) -44.609 calculate D2E/DX2 analytically ! ! D10 D(1,7,8,10) 136.1571 calculate D2E/DX2 analytically ! ! D11 D(9,7,8,4) 136.1601 calculate D2E/DX2 analytically ! ! D12 D(9,7,8,10) -43.0738 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 -1.538604 0.477689 0.102278 2 1 0 -2.595961 0.457625 -0.117447 3 1 0 -1.213706 1.404202 0.554909 4 6 0 1.538454 0.477862 -0.102305 5 1 0 1.213048 1.404346 -0.554661 6 1 0 2.595822 0.458202 0.117220 7 6 0 -0.719338 -0.543078 -0.152327 8 6 0 0.719558 -0.543223 0.152376 9 1 0 -1.085120 -1.469959 -0.603774 10 1 0 1.085488 -1.469922 0.603624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080132 0.000000 3 H 1.081138 1.805187 0.000000 4 C 3.083852 4.134492 2.977318 0.000000 5 H 2.976886 3.949175 2.668385 1.081151 0.000000 6 H 4.134499 5.197084 3.949556 1.080095 1.805180 7 C 1.333411 2.127049 2.129902 2.478396 2.772805 8 C 2.478723 3.473783 2.773447 1.333442 2.129896 9 H 2.120729 2.496945 3.101593 3.305846 3.680437 10 H 3.306115 4.217635 3.680931 2.120702 3.101502 6 7 8 9 10 6 H 0.000000 7 C 3.473543 0.000000 8 C 2.127077 1.470804 0.000000 9 H 4.217460 1.093942 2.165055 0.000000 10 H 2.497070 2.165156 1.093755 2.483817 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.538604 -0.477690 0.102278 2 1 0 2.595961 -0.457626 -0.117447 3 1 0 1.213705 -1.404202 0.554909 4 6 0 -1.538454 -0.477862 -0.102305 5 1 0 -1.213049 -1.404346 -0.554661 6 1 0 -2.595822 -0.458202 0.117220 7 6 0 0.719338 0.543078 -0.152327 8 6 0 -0.719558 0.543223 0.152376 9 1 0 1.085120 1.469959 -0.603774 10 1 0 -1.085488 1.469922 0.603624 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5169532 5.5937081 4.6169823 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.907539426764 -0.902702387180 0.193277220447 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 4.905654589572 -0.864787349873 -0.221942854102 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 2.293570810760 -2.653558084280 1.048625849701 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.907257488311 -0.903028064776 -0.193328620997 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.292329641183 -2.653829222940 -1.048157575565 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -4.905393422033 -0.865875621175 0.221513508324 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 C7 Shell 7 SP 6 bf 13 - 16 1.359351469798 1.026268019795 -0.287856501617 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 C8 Shell 8 SP 6 bf 17 - 20 -1.359767903848 1.026542612284 0.287948720252 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.050579649167 2.777819119569 -1.140967695130 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -2.051275012698 2.777750077964 1.140683858264 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6096590872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ml6614\Desktop\Year 3 Computing\Transition states\Exercise 1\opt_butadiene_wiki.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=887849. 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) = 0.464522774507E-01 A.U. after 2 cycles NFock= 1 Conv=0.51D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.59D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.54D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.75D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.84D-09 Max=8.97D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03428 -0.94201 -0.80279 -0.68311 -0.61421 Alpha occ. eigenvalues -- -0.54480 -0.53674 -0.47185 -0.43498 -0.41330 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01945 0.06358 0.15998 0.19574 0.21082 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23589 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03428 -0.94201 -0.80279 -0.68311 -0.61421 1 1 C 1S 0.36776 0.47769 0.37302 -0.22780 -0.04121 2 1PX -0.11687 -0.02863 0.10606 -0.12969 -0.34798 3 1PY 0.10333 0.09705 -0.13101 0.29617 -0.14119 4 1PZ -0.02204 -0.02766 0.01884 -0.11771 0.09482 5 2 H 1S 0.12214 0.21097 0.22881 -0.17470 -0.25318 6 3 H 1S 0.14534 0.17422 0.22749 -0.26519 0.14771 7 4 C 1S 0.36789 -0.47749 0.37321 0.22769 -0.04134 8 1PX 0.11686 -0.02857 -0.10608 -0.12936 0.34824 9 1PY 0.10339 -0.09704 -0.13106 -0.29622 -0.14081 10 1PZ 0.02206 -0.02767 -0.01883 -0.11772 -0.09465 11 5 H 1S 0.14540 -0.17412 0.22757 0.26516 0.14753 12 6 H 1S 0.12219 -0.21089 0.22895 0.17454 -0.25336 13 7 C 1S 0.50835 0.32408 -0.28407 0.30967 0.00217 14 1PX -0.05419 0.22637 0.23248 0.14579 -0.29118 15 1PY -0.08921 -0.10314 -0.23124 0.13384 -0.30503 16 1PZ 0.03972 0.01371 0.01213 -0.12961 0.11803 17 8 C 1S 0.50842 -0.32402 -0.28407 -0.30963 0.00230 18 1PX 0.05416 0.22625 -0.23249 0.14609 0.29110 19 1PY -0.08928 0.10310 -0.23129 -0.13401 -0.30504 20 1PZ -0.03973 0.01371 -0.01215 -0.12967 -0.11794 21 9 H 1S 0.18131 0.13797 -0.19868 0.27746 -0.26571 22 10 H 1S 0.18136 -0.13799 -0.19871 -0.27765 -0.26564 6 7 8 9 10 O O O O O Eigenvalues -- -0.54480 -0.53674 -0.47185 -0.43498 -0.41330 1 1 C 1S -0.01896 -0.01247 -0.01538 -0.00804 -0.04584 2 1PX -0.15686 0.44845 -0.19189 0.31090 0.14276 3 1PY 0.40256 -0.07115 -0.38437 0.11601 0.06719 4 1PZ -0.16568 -0.15143 0.08620 -0.12720 0.42750 5 2 H 1S -0.09544 0.32554 -0.17124 0.27264 0.01815 6 3 H 1S -0.27089 -0.09266 0.31043 -0.21714 0.04671 7 4 C 1S -0.01897 0.01249 0.01537 -0.00805 0.04586 8 1PX 0.15625 0.44839 -0.19240 -0.31071 0.14312 9 1PY 0.40264 0.07175 0.38447 0.11551 -0.06718 10 1PZ 0.16581 -0.15111 0.08615 0.12771 0.42730 11 5 H 1S -0.27100 0.09231 -0.31064 -0.21703 -0.04640 12 6 H 1S -0.09513 -0.32546 0.17150 0.27252 -0.01854 13 7 C 1S 0.00865 -0.05363 0.08179 0.05075 0.02542 14 1PX 0.31056 -0.04399 -0.06059 -0.40056 0.08587 15 1PY -0.30641 0.24109 0.20657 -0.14842 0.32709 16 1PZ 0.00030 -0.24789 -0.25010 0.11175 0.38948 17 8 C 1S 0.00862 0.05359 -0.08173 0.05078 -0.02551 18 1PX -0.31055 -0.04419 -0.06020 0.40077 0.08522 19 1PY -0.30620 -0.24140 -0.20664 -0.14860 -0.32679 20 1PZ -0.00008 -0.24786 -0.25025 -0.11075 0.38964 21 9 H 1S -0.11299 0.17829 0.25729 -0.23401 0.14566 22 10 H 1S -0.11278 -0.17842 -0.25744 -0.23387 -0.14530 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01945 0.06358 0.15998 0.19574 1 1 C 1S -0.02271 0.02400 0.03305 0.00384 -0.08180 2 1PX -0.07061 0.07674 -0.10645 0.13593 0.01776 3 1PY -0.23502 0.23139 -0.13229 0.00110 -0.29739 4 1PZ -0.49357 0.48037 -0.40995 -0.03074 0.09048 5 2 H 1S 0.01037 -0.00734 -0.01034 -0.21667 0.08765 6 3 H 1S 0.00861 0.00157 0.00258 0.09533 -0.25147 7 4 C 1S -0.02273 -0.02403 0.03303 -0.00363 -0.08193 8 1PX 0.07057 0.07673 0.10639 0.13603 -0.01753 9 1PY -0.23486 -0.23133 -0.13214 -0.00081 -0.29732 10 1PZ 0.49368 0.48052 0.40990 -0.03068 -0.09040 11 5 H 1S 0.00856 -0.00156 0.00262 -0.09528 -0.25129 12 6 H 1S 0.01040 0.00736 -0.01033 0.21655 0.08786 13 7 C 1S 0.00549 -0.00903 -0.00689 -0.27199 -0.03642 14 1PX -0.07230 -0.08614 0.09155 0.57604 0.04545 15 1PY -0.11075 -0.16888 0.21640 0.02122 -0.35077 16 1PZ -0.41742 -0.41335 0.49308 -0.12158 0.20148 17 8 C 1S 0.00545 0.00904 -0.00685 0.27193 -0.03577 18 1PX 0.07227 -0.08611 -0.09146 0.57616 -0.04500 19 1PY -0.11078 0.16885 0.21629 -0.02090 -0.35028 20 1PZ 0.41747 -0.41347 -0.49304 -0.12130 -0.20138 21 9 H 1S 0.06065 -0.04701 -0.06015 -0.05930 0.39878 22 10 H 1S 0.06056 0.04697 -0.06016 0.05899 0.39798 16 17 18 19 20 V V V V V Eigenvalues -- 0.21082 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.07978 0.19025 -0.09212 -0.17896 0.40610 2 1PX 0.08028 -0.22649 0.44265 -0.37111 0.11773 3 1PY 0.18162 0.36093 -0.12724 -0.07961 0.09219 4 1PZ -0.10766 -0.11614 -0.04452 0.10449 -0.05638 5 2 H 1S -0.04534 0.02345 -0.34998 0.46130 -0.39065 6 3 H 1S 0.30210 0.13395 0.13342 -0.08338 -0.15072 7 4 C 1S 0.07936 -0.19035 -0.09233 0.17583 0.40799 8 1PX 0.07939 -0.22689 -0.44235 -0.37015 -0.12092 9 1PY -0.18270 -0.36112 -0.12643 0.07782 0.09258 10 1PZ -0.10778 -0.11606 0.04484 0.10356 0.05716 11 5 H 1S -0.30240 -0.13370 0.13451 0.08369 -0.15049 12 6 H 1S 0.04479 -0.02393 -0.34973 -0.45808 -0.39479 13 7 C 1S 0.24586 -0.39047 0.26637 -0.04163 -0.23225 14 1PX -0.04752 -0.15179 0.17621 0.22344 -0.20432 15 1PY 0.29828 0.22528 -0.14698 0.12013 0.03947 16 1PZ -0.07864 -0.03277 0.04466 -0.08841 0.00842 17 8 C 1S -0.24501 0.39083 0.26647 0.04413 -0.23206 18 1PX -0.04822 -0.15197 -0.17588 0.22135 0.20608 19 1PY -0.29906 -0.22544 -0.14608 -0.12031 0.03856 20 1PZ -0.07894 -0.03277 -0.04445 -0.08813 -0.00912 21 9 H 1S -0.43724 0.15010 -0.10837 -0.15039 0.18315 22 10 H 1S 0.43725 -0.15039 -0.10920 0.14827 0.18451 21 22 V V Eigenvalues -- 0.23589 0.24262 1 1 C 1S -0.20264 0.37812 2 1PX 0.07792 -0.06676 3 1PY 0.30187 -0.14879 4 1PZ -0.14620 0.06868 5 2 H 1S 0.02559 -0.16878 6 3 H 1S 0.42562 -0.40832 7 4 C 1S -0.20163 -0.37805 8 1PX -0.07873 -0.06683 9 1PY 0.30166 0.14927 10 1PZ 0.14616 0.06882 11 5 H 1S 0.42495 0.40867 12 6 H 1S 0.02437 0.16870 13 7 C 1S -0.17868 0.01293 14 1PX -0.11165 -0.02123 15 1PY -0.15709 0.28317 16 1PZ 0.10935 -0.08048 17 8 C 1S -0.17872 -0.01357 18 1PX 0.11227 -0.02078 19 1PY -0.15718 -0.28342 20 1PZ -0.10949 -0.08065 21 9 H 1S 0.27900 -0.20687 22 10 H 1S 0.27940 0.20762 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03936 1.09640 3 1PY -0.05133 0.04586 1.06594 4 1PZ 0.00989 -0.02898 -0.02954 1.04962 5 2 H 1S 0.55680 0.79030 0.04355 -0.17588 0.85115 6 3 H 1S 0.55356 -0.26986 -0.68625 0.34098 -0.00048 7 4 C 1S -0.01059 0.01277 0.01822 0.03166 0.00386 8 1PX -0.01277 0.00769 -0.00470 -0.00007 0.00205 9 1PY 0.01820 0.00471 0.04775 0.09506 -0.00700 10 1PZ -0.03164 -0.00008 -0.09509 -0.13918 0.01000 11 5 H 1S 0.00229 -0.00958 -0.00111 -0.00727 -0.00279 12 6 H 1S 0.00386 -0.00206 -0.00701 -0.01002 0.00861 13 7 C 1S 0.32543 -0.32364 0.38955 -0.09266 -0.01424 14 1PX 0.30046 -0.11411 0.39588 0.05575 0.00120 15 1PY -0.39582 0.40511 -0.19068 0.40243 0.00991 16 1PZ 0.09599 0.05717 0.39983 0.79934 -0.00283 17 8 C 1S -0.00453 0.01841 0.00049 -0.01515 0.05261 18 1PX -0.01082 0.02880 -0.00664 0.00263 0.07810 19 1PY 0.00785 0.00176 -0.01072 -0.03008 -0.00600 20 1PZ 0.00458 -0.02117 0.01215 -0.01013 -0.01770 21 9 H 1S -0.00798 0.00466 -0.02166 0.01318 -0.02234 22 10 H 1S 0.03269 -0.04105 0.00355 -0.07036 -0.01135 6 7 8 9 10 6 3 H 1S 0.84622 7 4 C 1S 0.00229 1.11921 8 1PX 0.00957 -0.03934 1.09645 9 1PY -0.00111 -0.05134 -0.04585 1.06591 10 1PZ 0.00728 -0.00991 -0.02897 0.02954 1.04957 11 5 H 1S 0.01501 0.55355 0.27023 -0.68620 -0.34080 12 6 H 1S -0.00279 0.55681 -0.79036 0.04325 0.17570 13 7 C 1S 0.00429 -0.00453 -0.01839 0.00049 0.01515 14 1PX -0.01144 0.01081 0.02876 0.00662 0.00265 15 1PY 0.01450 0.00785 -0.00178 -0.01072 0.03010 16 1PZ -0.00338 -0.00459 -0.02118 -0.01217 -0.01012 17 8 C 1S -0.01914 0.32539 0.32344 0.38965 0.09265 18 1PX -0.02847 -0.30039 -0.11395 -0.39582 0.05568 19 1PY 0.00013 -0.39589 -0.40496 -0.19104 -0.40242 20 1PZ 0.00392 -0.09603 0.05717 -0.39975 0.79946 21 9 H 1S 0.08892 0.03269 0.04104 0.00356 0.07039 22 10 H 1S 0.00638 -0.00798 -0.00465 -0.02167 -0.01316 11 12 13 14 15 11 5 H 1S 0.84622 12 6 H 1S -0.00048 0.85116 13 7 C 1S -0.01915 0.05261 1.10588 14 1PX 0.02848 -0.07808 0.01168 0.97874 15 1PY 0.00012 -0.00600 0.05836 0.02666 1.03797 16 1PZ -0.00394 0.01772 -0.02513 -0.00895 -0.03119 17 8 C 1S 0.00429 -0.01423 0.26149 -0.46081 -0.02296 18 1PX 0.01144 -0.00118 0.46087 -0.63704 -0.02239 19 1PY 0.01450 0.00991 -0.02298 0.02242 0.09259 20 1PZ 0.00339 0.00283 -0.10663 0.18310 0.01956 21 9 H 1S 0.00639 -0.01135 0.56266 0.27275 0.68027 22 10 H 1S 0.08890 -0.02231 -0.02065 0.02971 0.01342 16 17 18 19 20 16 1PZ 0.99014 17 8 C 1S 0.10666 1.10587 18 1PX 0.18317 -0.01170 0.97875 19 1PY -0.01957 0.05839 -0.02665 1.03797 20 1PZ 0.18100 0.02513 -0.00893 0.03115 0.99013 21 9 H 1S -0.32790 -0.02063 -0.02970 0.01342 -0.01624 22 10 H 1S 0.01622 0.56278 -0.27283 0.68022 0.32775 21 22 21 9 H 1S 0.85877 22 10 H 1S -0.00238 0.85876 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09640 3 1PY 0.00000 0.00000 1.06594 4 1PZ 0.00000 0.00000 0.00000 1.04962 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85115 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84622 7 4 C 1S 0.00000 1.11921 8 1PX 0.00000 0.00000 1.09645 9 1PY 0.00000 0.00000 0.00000 1.06591 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.04957 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84622 12 6 H 1S 0.00000 0.85116 13 7 C 1S 0.00000 0.00000 1.10588 14 1PX 0.00000 0.00000 0.00000 0.97874 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03797 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99014 17 8 C 1S 0.00000 1.10587 18 1PX 0.00000 0.00000 0.97875 19 1PY 0.00000 0.00000 0.00000 1.03797 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85877 22 10 H 1S 0.00000 0.85876 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09640 3 1PY 1.06594 4 1PZ 1.04962 5 2 H 1S 0.85115 6 3 H 1S 0.84622 7 4 C 1S 1.11921 8 1PX 1.09645 9 1PY 1.06591 10 1PZ 1.04957 11 5 H 1S 0.84622 12 6 H 1S 0.85116 13 7 C 1S 1.10588 14 1PX 0.97874 15 1PY 1.03797 16 1PZ 0.99014 17 8 C 1S 1.10587 18 1PX 0.97875 19 1PY 1.03797 20 1PZ 0.99013 21 9 H 1S 0.85877 22 10 H 1S 0.85876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331155 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851150 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846221 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331134 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846217 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851162 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.112722 0.000000 0.000000 0.000000 8 C 0.000000 4.112714 0.000000 0.000000 9 H 0.000000 0.000000 0.858766 0.000000 10 H 0.000000 0.000000 0.000000 0.858758 Mulliken charges: 1 1 C -0.331155 2 H 0.148850 3 H 0.153779 4 C -0.331134 5 H 0.153783 6 H 0.148838 7 C -0.112722 8 C -0.112714 9 H 0.141234 10 H 0.141242 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028527 4 C -0.028513 7 C 0.028512 8 C 0.028528 APT charges: 1 1 C -0.427487 2 H 0.195536 3 H 0.168162 4 C -0.427459 5 H 0.168153 6 H 0.195537 7 C -0.085333 8 C -0.085377 9 H 0.149099 10 H 0.149153 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063789 4 C -0.063770 7 C 0.063766 8 C 0.063776 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1430 Z= 0.0000 Tot= 0.1430 N-N= 7.060965908724D+01 E-N=-1.143400214537D+02 KE=-1.311220204244D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034284 -1.013596 2 O -0.942013 -0.919941 3 O -0.802793 -0.789215 4 O -0.683112 -0.673571 5 O -0.614213 -0.577704 6 O -0.544797 -0.475364 7 O -0.536737 -0.498326 8 O -0.471854 -0.460868 9 O -0.434984 -0.423355 10 O -0.413295 -0.383723 11 O -0.359013 -0.340439 12 V 0.019451 -0.241443 13 V 0.063580 -0.213483 14 V 0.159980 -0.164507 15 V 0.195739 -0.190170 16 V 0.210820 -0.215735 17 V 0.214459 -0.145192 18 V 0.217535 -0.160795 19 V 0.232871 -0.178387 20 V 0.233340 -0.205473 21 V 0.235892 -0.192375 22 V 0.242619 -0.195025 Total kinetic energy from orbitals=-1.311220204244D+01 Exact polarizability: 50.207 0.002 36.601 3.204 0.000 11.232 Approx polarizability: 30.370 -0.001 29.165 1.595 0.000 7.192 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 --- -0.2510 -0.1459 -0.0767 3.6736 4.0771 6.5045 Low frequencies --- 78.4196 282.0157 431.3970 Diagonal vibrational polarizability: 1.8278480 2.9876712 5.6179160 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 -- 78.4181 282.0157 431.3970 Red. masses -- 1.6812 2.2340 1.3836 Frc consts -- 0.0061 0.1047 0.1517 IR Inten -- 0.2000 0.7311 7.4173 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.08 0.20 0.05 -0.02 -0.04 0.02 0.04 2 1 0.04 0.05 -0.07 0.22 0.35 0.07 0.04 0.02 0.49 3 1 0.17 0.18 0.39 0.38 -0.11 -0.22 -0.27 -0.07 -0.29 4 6 -0.07 0.06 -0.08 -0.20 0.05 0.02 -0.04 -0.02 0.04 5 1 -0.17 0.18 -0.39 -0.38 -0.11 0.22 -0.27 0.06 -0.29 6 1 -0.04 0.05 0.07 -0.22 0.35 -0.07 0.04 -0.02 0.49 7 6 -0.02 -0.06 -0.11 0.02 -0.08 0.08 0.05 0.07 -0.07 8 6 0.02 -0.06 0.11 -0.02 -0.08 -0.08 0.05 -0.07 -0.07 9 1 -0.15 -0.17 -0.44 -0.03 0.04 0.25 0.12 0.16 0.20 10 1 0.15 -0.17 0.44 0.03 0.04 -0.25 0.12 -0.16 0.20 4 5 6 A A A Frequencies -- 601.7629 675.2224 915.4011 Red. masses -- 1.7103 1.3262 1.5080 Frc consts -- 0.3649 0.3562 0.7445 IR Inten -- 1.8416 0.5708 5.0051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.02 -0.02 0.02 0.01 -0.12 -0.01 0.03 2 1 -0.11 -0.38 -0.29 0.08 0.17 0.52 -0.14 0.52 -0.16 3 1 -0.26 0.24 0.28 -0.15 -0.12 -0.36 0.36 -0.16 -0.02 4 6 -0.05 -0.03 -0.02 0.02 0.02 0.00 0.12 -0.01 -0.03 5 1 -0.26 -0.24 0.28 0.15 -0.12 0.36 -0.36 -0.16 0.02 6 1 -0.11 0.38 -0.29 -0.08 0.17 -0.52 0.14 0.52 0.16 7 6 0.09 0.14 0.02 -0.03 -0.02 -0.11 -0.08 -0.01 0.02 8 6 0.09 -0.14 0.02 0.03 -0.02 0.11 0.08 -0.01 -0.02 9 1 -0.02 0.12 -0.07 -0.08 0.01 -0.08 0.02 -0.06 -0.03 10 1 -0.02 -0.12 -0.07 0.08 0.01 0.08 -0.02 -0.06 0.03 7 8 9 A A A Frequencies -- 935.4939 973.1101 1038.7124 Red. masses -- 1.1661 1.3851 1.5462 Frc consts -- 0.6013 0.7728 0.9829 IR Inten -- 28.9652 4.7979 38.7622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.01 -0.02 -0.02 0.10 0.03 -0.04 2 1 -0.06 0.03 -0.23 0.03 0.02 0.08 0.12 -0.42 0.20 3 1 0.15 0.05 0.21 0.00 -0.10 -0.20 -0.34 0.20 0.09 4 6 -0.01 0.00 0.03 -0.01 -0.02 0.02 0.10 -0.03 -0.04 5 1 0.15 -0.05 0.22 0.00 -0.10 0.20 -0.34 -0.20 0.09 6 1 -0.06 -0.03 -0.23 -0.03 0.02 -0.08 0.12 0.42 0.20 7 6 -0.01 -0.02 -0.07 0.05 0.05 0.11 -0.07 -0.08 0.00 8 6 -0.01 0.02 -0.07 -0.05 0.05 -0.11 -0.07 0.08 0.00 9 1 0.20 0.19 0.54 -0.05 -0.26 -0.60 -0.19 0.08 0.20 10 1 0.20 -0.19 0.54 0.05 -0.26 0.59 -0.19 -0.08 0.20 10 11 12 A A A Frequencies -- 1045.1659 1046.8589 1136.8685 Red. masses -- 1.3422 1.3380 1.6119 Frc consts -- 0.8638 0.8639 1.2275 IR Inten -- 18.1190 134.7978 0.0682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.11 0.03 0.05 0.10 0.02 -0.05 0.02 2 1 0.09 0.18 0.43 -0.08 -0.21 -0.42 0.04 0.04 0.01 3 1 0.09 0.19 0.46 -0.13 -0.18 -0.46 0.27 -0.12 0.00 4 6 0.02 -0.04 0.11 0.03 -0.05 0.10 -0.02 -0.05 -0.02 5 1 -0.09 0.20 -0.46 -0.13 0.17 -0.46 -0.27 -0.12 0.00 6 1 -0.09 0.18 -0.43 -0.07 0.21 -0.41 -0.04 0.04 -0.01 7 6 0.00 0.01 0.03 -0.01 -0.02 -0.03 0.11 0.06 -0.09 8 6 0.00 0.01 -0.03 -0.01 0.02 -0.03 -0.11 0.06 0.09 9 1 0.02 0.00 0.02 -0.02 -0.02 -0.04 0.61 -0.11 0.00 10 1 -0.02 0.00 -0.02 -0.02 0.02 -0.04 -0.61 -0.11 0.00 13 14 15 A A A Frequencies -- 1259.4389 1286.0018 1328.6499 Red. masses -- 1.1426 1.3856 1.0874 Frc consts -- 1.0678 1.3501 1.1310 IR Inten -- 0.3130 0.2116 10.9254 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.03 0.02 0.06 -0.02 -0.02 0.03 -0.01 2 1 0.00 0.05 -0.02 -0.01 0.08 -0.04 0.03 -0.46 0.18 3 1 -0.19 0.12 -0.01 -0.33 0.16 -0.02 0.46 -0.14 -0.04 4 6 0.01 -0.05 -0.03 -0.02 0.06 0.02 -0.02 -0.03 -0.01 5 1 -0.19 -0.12 -0.01 0.33 0.16 0.02 0.46 0.15 -0.04 6 1 0.00 -0.05 -0.02 0.01 0.08 0.03 0.03 0.46 0.18 7 6 -0.04 -0.01 0.03 -0.09 -0.05 0.03 -0.03 0.03 0.00 8 6 -0.04 0.01 0.03 0.09 -0.05 -0.03 -0.03 -0.03 0.00 9 1 0.60 -0.28 -0.03 0.51 -0.29 -0.01 0.14 -0.04 -0.02 10 1 0.60 0.28 -0.03 -0.50 -0.29 0.01 0.14 0.04 -0.02 16 17 18 A A A Frequencies -- 1350.5099 1778.4230 1789.4805 Red. masses -- 1.2724 8.4045 9.0941 Frc consts -- 1.3674 15.6614 17.1579 IR Inten -- 24.4697 2.3388 0.9402 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.02 -0.24 0.30 -0.07 -0.24 0.29 -0.07 2 1 -0.02 0.49 -0.20 -0.20 -0.03 0.08 -0.19 0.01 0.02 3 1 -0.43 0.12 0.04 0.11 0.16 -0.10 0.11 0.18 -0.08 4 6 -0.03 -0.06 -0.02 -0.24 -0.30 -0.07 0.24 0.28 0.07 5 1 0.42 0.12 -0.04 0.11 -0.16 -0.10 -0.10 0.17 0.08 6 1 0.02 0.49 0.20 -0.20 0.03 0.08 0.19 0.01 -0.02 7 6 0.08 0.00 -0.02 0.26 -0.33 0.07 0.38 -0.29 0.05 8 6 -0.08 0.00 0.02 0.27 0.33 0.07 -0.37 -0.28 -0.05 9 1 -0.09 0.06 0.00 -0.23 -0.06 0.10 0.01 -0.20 0.09 10 1 0.09 0.06 0.00 -0.23 0.06 0.10 -0.01 -0.20 -0.09 19 20 21 A A A Frequencies -- 2721.4899 2723.5499 2746.3789 Red. masses -- 1.0802 1.0832 1.0830 Frc consts -- 4.7136 4.7339 4.8129 IR Inten -- 33.8525 0.1076 74.1289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 0.04 0.03 -0.02 0.03 0.02 -0.01 2 1 0.40 -0.02 -0.07 -0.40 0.02 0.07 -0.31 0.01 0.06 3 1 0.11 0.40 -0.19 -0.10 -0.37 0.17 -0.06 -0.22 0.11 4 6 -0.04 0.03 0.02 -0.04 0.03 0.02 0.03 -0.02 -0.01 5 1 0.10 -0.37 -0.17 0.11 -0.40 -0.19 -0.05 0.21 0.10 6 1 0.37 0.02 -0.07 0.44 0.02 -0.08 -0.29 -0.01 0.05 7 6 0.01 0.02 -0.01 0.00 -0.02 0.01 0.02 0.04 -0.02 8 6 0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.02 -0.04 -0.02 9 1 -0.14 -0.35 0.17 0.11 0.28 -0.14 -0.20 -0.52 0.25 10 1 -0.12 0.32 0.15 -0.12 0.31 0.15 -0.19 0.48 0.23 22 23 24 A A A Frequencies -- 2752.4335 2784.5458 2790.5802 Red. masses -- 1.0855 1.0550 1.0544 Frc consts -- 4.8450 4.8195 4.8379 IR Inten -- 128.3316 141.0034 74.6737 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 -0.03 0.04 -0.01 -0.03 0.03 -0.01 2 1 -0.24 0.01 0.04 0.49 0.01 -0.10 0.49 0.01 -0.10 3 1 -0.05 -0.20 0.09 -0.15 -0.43 0.21 -0.15 -0.43 0.21 4 6 -0.03 0.02 0.01 -0.03 -0.04 -0.01 0.03 0.04 0.01 5 1 0.05 -0.21 -0.10 -0.15 0.42 0.21 0.15 -0.43 -0.21 6 1 0.25 0.01 -0.05 0.49 -0.01 -0.10 -0.49 0.01 0.10 7 6 0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.20 -0.51 0.25 -0.01 -0.04 0.02 0.00 -0.02 0.01 10 1 0.21 -0.54 -0.26 -0.01 0.04 0.02 0.00 -0.02 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.87531 322.63772 390.89195 X 0.99998 0.00000 -0.00662 Y 0.00000 1.00000 -0.00002 Z 0.00662 0.00002 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03265 0.26846 0.22158 Rotational constants (GHZ): 21.51695 5.59371 4.61698 Zero-point vibrational energy 206187.8 (Joules/Mol) 49.28007 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.83 405.76 620.68 865.80 971.49 (Kelvin) 1317.06 1345.97 1400.09 1494.47 1503.76 1506.19 1635.70 1812.05 1850.27 1911.63 1943.08 2558.75 2574.66 3915.61 3918.58 3951.42 3960.13 4006.34 4015.02 Zero-point correction= 0.078533 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084393 Thermal correction to Gibbs Free Energy= 0.051320 Sum of electronic and zero-point Energies= 0.124985 Sum of electronic and thermal Energies= 0.129901 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097772 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.167 69.607 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.205 7.850 Vibration 1 0.600 1.964 3.930 Vibration 2 0.681 1.707 1.521 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.248049D-23 -23.605463 -54.353586 Total V=0 0.328878D+13 12.517035 28.821538 Vib (Bot) 0.431396D-35 -35.365124 -81.431207 Vib (Bot) 1 0.262686D+01 0.419437 0.965790 Vib (Bot) 2 0.681015D+00 -0.166844 -0.384171 Vib (Bot) 3 0.403454D+00 -0.394206 -0.907694 Vib (Bot) 4 0.247687D+00 -0.606096 -1.395589 Vib (V=0) 0.571970D+01 0.757373 1.743916 Vib (V=0) 1 0.317402D+01 0.501610 1.155000 Vib (V=0) 2 0.134486D+01 0.128676 0.296287 Vib (V=0) 3 0.114248D+01 0.057847 0.133197 Vib (V=0) 4 0.105799D+01 0.024480 0.056368 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368171D+05 4.566049 10.513717 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016333 0.000009743 0.000011480 2 1 0.000008655 0.000003829 0.000001151 3 1 -0.000005389 0.000002744 -0.000000743 4 6 -0.000021622 -0.000004180 0.000009106 5 1 0.000011713 -0.000002188 -0.000003136 6 1 0.000008699 0.000000626 -0.000003022 7 6 -0.000015242 -0.000116602 -0.000041425 8 6 -0.000017597 0.000049782 0.000001647 9 1 0.000027781 0.000061796 0.000032917 10 1 -0.000013331 -0.000005550 -0.000007975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116602 RMS 0.000029273 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075232 RMS 0.000018512 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 --- 0.00092 0.01926 0.02098 0.02549 0.02713 Eigenvalues --- 0.04660 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10541 0.10952 0.11244 0.13353 0.14008 Eigenvalues --- 0.26893 0.26927 0.27505 0.27642 0.28095 Eigenvalues --- 0.28164 0.42681 0.77718 0.78880 Angle between quadratic step and forces= 65.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037909 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04115 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R2 2.04306 0.00000 0.00000 0.00000 0.00000 2.04305 R3 2.51978 0.00000 0.00000 0.00003 0.00003 2.51982 R4 2.04308 0.00000 0.00000 -0.00003 -0.00003 2.04305 R5 2.04108 0.00001 0.00000 0.00004 0.00004 2.04113 R6 2.51984 -0.00001 0.00000 -0.00002 -0.00002 2.51982 R7 2.77942 -0.00003 0.00000 -0.00004 -0.00004 2.77938 R8 2.06725 -0.00008 0.00000 -0.00033 -0.00033 2.06692 R9 2.06690 0.00000 0.00000 0.00003 0.00003 2.06692 A1 1.97715 -0.00001 0.00000 -0.00007 -0.00007 1.97708 A2 2.15124 0.00000 0.00000 0.00002 0.00002 2.15126 A3 2.15477 0.00001 0.00000 0.00006 0.00006 2.15483 A4 1.97717 -0.00001 0.00000 -0.00010 -0.00010 1.97708 A5 2.15469 0.00001 0.00000 0.00013 0.00013 2.15483 A6 2.15130 0.00000 0.00000 -0.00004 -0.00004 2.15126 A7 2.16712 -0.00004 0.00000 -0.00032 -0.00032 2.16680 A8 2.11997 0.00002 0.00000 0.00017 0.00017 2.12013 A9 1.99602 0.00002 0.00000 0.00015 0.00015 1.99617 A10 2.16658 0.00003 0.00000 0.00022 0.00022 2.16680 A11 2.12014 0.00000 0.00000 -0.00001 -0.00001 2.12013 A12 1.99639 -0.00003 0.00000 -0.00021 -0.00021 1.99617 D1 -3.12892 0.00000 0.00000 -0.00001 -0.00001 -3.12893 D2 -0.00167 0.00000 0.00000 -0.00007 -0.00007 -0.00174 D3 0.00480 0.00000 0.00000 0.00004 0.00004 0.00484 D4 3.13205 0.00000 0.00000 -0.00002 -0.00002 3.13203 D5 0.00495 0.00000 0.00000 -0.00012 -0.00012 0.00484 D6 3.13227 -0.00001 0.00000 -0.00024 -0.00024 3.13203 D7 -3.12898 0.00001 0.00000 0.00005 0.00005 -3.12893 D8 -0.00167 0.00000 0.00000 -0.00007 -0.00007 -0.00174 D9 -0.77857 0.00000 0.00000 0.00060 0.00060 -0.77798 D10 2.37639 0.00000 0.00000 0.00071 0.00071 2.37710 D11 2.37644 0.00000 0.00000 0.00066 0.00066 2.37710 D12 -0.75178 0.00000 0.00000 0.00077 0.00077 -0.75101 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000919 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-3.328959D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0811 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0812 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0801 -DE/DX = 0.0 ! ! R6 R(4,8) 1.3334 -DE/DX = 0.0 ! ! R7 R(7,8) 1.4708 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0939 -DE/DX = -0.0001 ! ! R9 R(8,10) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2824 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.257 -DE/DX = 0.0 ! ! A3 A(3,1,7) 123.4592 -DE/DX = 0.0 ! ! A4 A(5,4,6) 113.2837 -DE/DX = 0.0 ! ! A5 A(5,4,8) 123.4548 -DE/DX = 0.0 ! ! A6 A(6,4,8) 123.2602 -DE/DX = 0.0 ! ! A7 A(1,7,8) 124.1667 -DE/DX = 0.0 ! ! A8 A(1,7,9) 121.4651 -DE/DX = 0.0 ! ! A9 A(8,7,9) 114.3637 -DE/DX = 0.0 ! ! A10 A(4,8,7) 124.1357 -DE/DX = 0.0 ! ! A11 A(4,8,10) 121.4752 -DE/DX = 0.0 ! ! A12 A(7,8,10) 114.3846 -DE/DX = 0.0 ! ! D1 D(2,1,7,8) -179.2741 -DE/DX = 0.0 ! ! D2 D(2,1,7,9) -0.0955 -DE/DX = 0.0 ! ! D3 D(3,1,7,8) 0.2748 -DE/DX = 0.0 ! ! D4 D(3,1,7,9) 179.4535 -DE/DX = 0.0 ! ! D5 D(5,4,8,7) 0.2839 -DE/DX = 0.0 ! ! D6 D(5,4,8,10) 179.4657 -DE/DX = 0.0 ! ! D7 D(6,4,8,7) -179.2775 -DE/DX = 0.0 ! ! D8 D(6,4,8,10) -0.0956 -DE/DX = 0.0 ! ! D9 D(1,7,8,4) -44.609 -DE/DX = 0.0 ! ! D10 D(1,7,8,10) 136.1571 -DE/DX = 0.0 ! ! D11 D(9,7,8,4) 136.1601 -DE/DX = 0.0 ! ! D12 D(9,7,8,10) -43.0738 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|C4H6|ML6614|17-Oct-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.538604,0.477689,0.102278|H,-2.595961,0.457625 ,-0.117447|H,-1.213706,1.404202,0.554909|C,1.538454,0.477862,-0.102305 |H,1.213048,1.404346,-0.554661|H,2.595822,0.458202,0.11722|C,-0.719338 ,-0.543078,-0.152327|C,0.719558,-0.543223,0.152376|H,-1.08512,-1.46995 9,-0.603774|H,1.085488,-1.469922,0.603624||Version=EM64W-G09RevD.01|St ate=1-A|HF=0.0464523|RMSD=5.130e-010|RMSF=2.927e-005|ZeroPoint=0.07853 28|Thermal=0.0834484|Dipole=-0.0000293,-0.0562419,-0.0000136|DipoleDer iv=-0.5077629,-0.0113861,-0.0050014,0.056225,-0.3631823,0.0013287,0.01 49672,-0.0097576,-0.4115167,0.2951317,-0.03762,-0.0135245,0.0289805,0. 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 17 15:53:44 2016.