Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11064. 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 21-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ns2214\Desktop\TS_COMP\Ex1\reactants\butadiene\butpop. 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 -0.71948 0.54328 -0.1522 C 0.71947 0.54328 0.15219 H -1.08547 1.47022 -0.60289 H 1.08545 1.47021 0.60293 C 1.53837 -0.47787 -0.1022 H 2.5958 -0.45804 0.11718 H 1.21311 -1.40459 -0.55414 C -1.53836 -0.47789 0.10219 H -2.5958 -0.45802 -0.11711 H -1.21308 -1.40459 0.55416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4708 estimate D2E/DX2 ! ! R2 R(1,3) 1.0938 estimate D2E/DX2 ! ! R3 R(1,8) 1.3334 estimate D2E/DX2 ! ! R4 R(2,4) 1.0938 estimate D2E/DX2 ! ! R5 R(2,5) 1.3334 estimate D2E/DX2 ! ! R6 R(5,6) 1.0801 estimate D2E/DX2 ! ! R7 R(5,7) 1.0811 estimate D2E/DX2 ! ! R8 R(8,9) 1.0801 estimate D2E/DX2 ! ! R9 R(8,10) 1.0811 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.3717 estimate D2E/DX2 ! ! A2 A(2,1,8) 124.1484 estimate D2E/DX2 ! ! A3 A(3,1,8) 121.4753 estimate D2E/DX2 ! ! A4 A(1,2,4) 114.3716 estimate D2E/DX2 ! ! A5 A(1,2,5) 124.1492 estimate D2E/DX2 ! ! A6 A(4,2,5) 121.4746 estimate D2E/DX2 ! ! A7 A(2,5,6) 123.2582 estimate D2E/DX2 ! ! A8 A(2,5,7) 123.4642 estimate D2E/DX2 ! ! A9 A(6,5,7) 113.2764 estimate D2E/DX2 ! ! A10 A(1,8,9) 123.2572 estimate D2E/DX2 ! ! A11 A(1,8,10) 123.4633 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.2782 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 43.0089 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -136.2177 estimate D2E/DX2 ! ! D3 D(8,1,2,4) -136.2164 estimate D2E/DX2 ! ! D4 D(8,1,2,5) 44.5571 estimate D2E/DX2 ! ! D5 D(2,1,8,9) 179.2705 estimate D2E/DX2 ! ! D6 D(2,1,8,10) -0.2817 estimate D2E/DX2 ! ! D7 D(3,1,8,9) 0.098 estimate D2E/DX2 ! ! D8 D(3,1,8,10) -179.4543 estimate D2E/DX2 ! ! D9 D(1,2,5,6) 179.2763 estimate D2E/DX2 ! ! D10 D(1,2,5,7) -0.2849 estimate D2E/DX2 ! ! D11 D(4,2,5,6) 0.1023 estimate D2E/DX2 ! ! D12 D(4,2,5,7) -179.4589 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 -0.719479 0.543275 -0.152197 2 6 0 0.719469 0.543276 0.152191 3 1 0 -1.085471 1.470216 -0.602893 4 1 0 1.085454 1.470211 0.602925 5 6 0 1.538370 -0.477866 -0.102204 6 1 0 2.595796 -0.458035 0.117182 7 1 0 1.213111 -1.404594 -0.554137 8 6 0 -1.538362 -0.477885 0.102190 9 1 0 -2.595803 -0.458018 -0.117114 10 1 0 -1.213079 -1.404586 0.554155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470790 0.000000 3 H 1.093753 2.164989 0.000000 4 H 2.164995 1.093762 2.483327 0.000000 5 C 2.478530 1.333434 3.306094 2.120694 0.000000 6 H 3.473649 2.127076 4.217628 2.497041 1.080126 7 H 2.773203 2.129972 3.681085 3.101547 1.081139 8 C 1.333435 2.478522 2.120696 3.306089 3.083514 9 H 2.127066 3.473635 2.497032 4.217603 4.134248 10 H 2.129962 2.773172 3.101537 3.681045 2.976590 6 7 8 9 10 6 H 0.000000 7 H 1.805121 0.000000 8 C 4.134233 2.976602 0.000000 9 H 5.196883 3.949028 1.080125 0.000000 10 H 3.948979 2.667341 1.081137 1.805137 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 -0.719479 0.543275 -0.152197 2 6 0 0.719469 0.543276 0.152191 3 1 0 -1.085471 1.470216 -0.602893 4 1 0 1.085454 1.470211 0.602925 5 6 0 1.538370 -0.477866 -0.102204 6 1 0 2.595796 -0.458035 0.117182 7 1 0 1.213111 -1.404594 -0.554137 8 6 0 -1.538362 -0.477885 0.102190 9 1 0 -2.595803 -0.458018 -0.117114 10 1 0 -1.213079 -1.404586 0.554155 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5131839 5.5948129 4.6171357 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.359618065544 1.026641277704 -0.287610522265 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 1.359599573919 1.026643297599 0.287599435872 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -2.051242796224 2.778305875939 -1.139302531452 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 2.051210908812 2.778296623693 1.139363254652 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 C5 Shell 5 SP 6 bf 11 - 14 2.907098286239 -0.903035351110 -0.193137443704 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 H6 Shell 6 S 6 bf 15 - 15 4.905343830238 -0.865560096512 0.221442013686 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 2.292447937816 -2.654297500210 -1.047167044117 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 C8 Shell 8 SP 6 bf 17 - 20 -2.907082578045 -0.903071534231 0.193111239501 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 -4.905356471527 -0.865528440806 -0.221313260345 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 -2.292386708531 -2.654282601877 1.047201311151 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 70.6105173934 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) = 0.464522457014E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-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 -- -1.03430 -0.94200 -0.80283 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53670 -0.47184 -0.43499 -0.41334 Alpha occ. eigenvalues -- -0.35899 Alpha virt. eigenvalues -- 0.01943 0.06360 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94200 -0.80283 -0.68312 -0.61423 1 1 C 1S 0.50840 -0.32405 -0.28404 0.30965 0.00229 2 1PX 0.05420 0.22630 -0.23242 -0.14599 0.29118 3 1PY -0.08925 0.10313 -0.23134 0.13396 -0.30508 4 1PZ 0.03969 -0.01369 0.01213 -0.12948 0.11783 5 2 C 1S 0.50839 0.32406 -0.28404 -0.30964 0.00228 6 1PX -0.05421 0.22630 0.23242 -0.14598 -0.29118 7 1PY -0.08924 -0.10313 -0.23133 -0.13395 -0.30508 8 1PZ -0.03969 -0.01369 -0.01213 -0.12948 -0.11785 9 3 H 1S 0.18136 -0.13800 -0.19874 0.27754 -0.26568 10 4 H 1S 0.18136 0.13801 -0.19874 -0.27753 -0.26568 11 5 C 1S 0.36781 0.47758 0.37311 0.22777 -0.04133 12 1PX -0.11685 -0.02856 0.10600 0.12952 -0.34817 13 1PY 0.10338 0.09707 -0.13106 -0.29627 -0.14090 14 1PZ 0.02203 0.02764 -0.01881 -0.11757 -0.09458 15 6 H 1S 0.12215 0.21094 0.22885 0.17467 -0.25330 16 7 H 1S 0.14536 0.17415 0.22756 0.26517 0.14753 17 8 C 1S 0.36782 -0.47757 0.37312 -0.22777 -0.04133 18 1PX 0.11685 -0.02856 -0.10600 0.12950 0.34819 19 1PY 0.10338 -0.09707 -0.13105 0.29626 -0.14089 20 1PZ -0.02203 0.02763 0.01882 -0.11758 0.09457 21 9 H 1S 0.12216 -0.21093 0.22885 -0.17466 -0.25332 22 10 H 1S 0.14537 -0.17415 0.22756 -0.26517 0.14753 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53670 -0.47184 -0.43499 -0.41334 1 1 C 1S 0.00865 0.05359 -0.08176 0.05077 0.02544 2 1PX -0.31052 -0.04403 -0.06030 0.40074 -0.08550 3 1PY -0.30625 -0.24144 -0.20676 -0.14845 0.32673 4 1PZ 0.00013 0.24772 0.25008 0.11112 0.38982 5 2 C 1S 0.00866 -0.05358 0.08177 0.05076 -0.02544 6 1PX 0.31054 -0.04395 -0.06034 -0.40073 -0.08549 7 1PY -0.30631 0.24135 0.20674 -0.14846 -0.32675 8 1PZ -0.00022 0.24774 0.25008 -0.11115 0.38981 9 3 H 1S -0.11285 -0.17839 -0.25740 -0.23390 0.14544 10 4 H 1S -0.11290 0.17837 0.25738 -0.23392 -0.14545 11 5 C 1S -0.01895 -0.01256 -0.01539 -0.00804 0.04582 12 1PX -0.15642 0.44845 -0.19216 0.31089 -0.14281 13 1PY 0.40276 -0.07132 -0.38445 0.11578 -0.06695 14 1PZ 0.16556 0.15123 -0.08594 0.12725 0.42742 15 6 H 1S -0.09525 0.32547 -0.17135 0.27261 -0.01834 16 7 H 1S -0.27100 -0.09256 0.31051 -0.21707 -0.04656 17 8 C 1S -0.01895 0.01255 0.01538 -0.00804 -0.04584 18 1PX 0.15630 0.44849 -0.19218 -0.31088 -0.14279 19 1PY 0.40274 0.07143 0.38445 0.11575 0.06696 20 1PZ -0.16562 0.15116 -0.08595 -0.12723 0.42743 21 9 H 1S -0.09516 -0.32549 0.17136 0.27259 0.01833 22 10 H 1S -0.27103 0.09249 -0.31053 -0.21704 0.04656 11 12 13 14 15 O V V V V Eigenvalues -- -0.35899 0.01943 0.06360 0.15998 0.19574 1 1 C 1S 0.00548 -0.00901 -0.00689 0.27190 -0.03597 2 1PX 0.07222 0.08604 -0.09141 0.57614 -0.04521 3 1PY -0.11061 -0.16864 0.21609 -0.02104 -0.35064 4 1PZ -0.41746 -0.41347 0.49324 0.12131 0.20118 5 2 C 1S 0.00548 0.00901 -0.00688 -0.27191 -0.03601 6 1PX -0.07223 0.08605 0.09141 0.57614 0.04523 7 1PY -0.11062 0.16864 0.21610 0.02105 -0.35065 8 1PZ 0.41746 -0.41346 -0.49324 0.12131 -0.20119 9 3 H 1S 0.06051 -0.04694 -0.06008 0.05917 0.39826 10 4 H 1S 0.06051 0.04695 -0.06008 -0.05918 0.39831 11 5 C 1S -0.02271 -0.02399 0.03300 0.00371 -0.08193 12 1PX -0.07052 -0.07668 -0.10631 0.13603 0.01763 13 1PY -0.23466 -0.23111 -0.13202 0.00094 -0.29750 14 1PZ 0.49381 0.48062 0.40997 0.03067 -0.09037 15 6 H 1S 0.01039 0.00734 -0.01032 -0.21663 0.08778 16 7 H 1S 0.00856 -0.00156 0.00260 0.09532 -0.25141 17 8 C 1S -0.02269 0.02397 0.03302 -0.00371 -0.08193 18 1PX 0.07050 -0.07666 0.10629 0.13603 -0.01764 19 1PY -0.23466 0.23112 -0.13201 -0.00094 -0.29749 20 1PZ -0.49381 0.48063 -0.40997 0.03065 0.09036 21 9 H 1S 0.01039 -0.00733 -0.01033 0.21663 0.08777 22 10 H 1S 0.00856 0.00157 0.00259 -0.09532 -0.25140 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.24520 0.39087 0.26631 0.04286 -0.23172 2 1PX -0.04804 -0.15180 -0.17593 0.22239 0.20493 3 1PY -0.29873 -0.22529 -0.14652 -0.12025 0.03935 4 1PZ 0.07863 0.03272 0.04453 0.08815 0.00851 5 2 C 1S 0.24525 -0.39078 0.26640 -0.04273 -0.23172 6 1PX -0.04800 -0.15174 0.17600 0.22248 -0.20487 7 1PY 0.29867 0.22525 -0.14665 0.12029 0.03937 8 1PZ 0.07862 0.03272 -0.04456 0.08820 -0.00849 9 3 H 1S 0.43702 -0.15049 -0.10874 0.14935 0.18322 10 4 H 1S -0.43702 0.15044 -0.10872 -0.14950 0.18318 11 5 C 1S -0.07954 0.19042 -0.09234 -0.17754 0.40750 12 1PX 0.07991 -0.22660 0.44256 -0.37065 0.11911 13 1PY 0.18249 0.36094 -0.12676 -0.07869 0.09156 14 1PZ 0.10773 0.11590 0.04468 -0.10389 0.05632 15 6 H 1S -0.04516 0.02360 -0.34985 0.45977 -0.39270 16 7 H 1S 0.30250 0.13358 0.13413 -0.08337 -0.15173 17 8 C 1S 0.07951 -0.19044 -0.09228 0.17749 0.40758 18 1PX 0.07985 -0.22675 -0.44249 -0.37059 -0.11922 19 1PY -0.18254 -0.36098 -0.12661 0.07857 0.09159 20 1PZ 0.10774 0.11589 -0.04472 -0.10380 -0.05632 21 9 H 1S 0.04512 -0.02373 -0.34985 -0.45967 -0.39284 22 10 H 1S -0.30251 -0.13353 0.13422 0.08327 -0.15173 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.17940 -0.01342 2 1PX 0.11263 -0.02087 3 1PY -0.15712 -0.28343 4 1PZ 0.10933 0.08052 5 2 C 1S -0.17941 0.01340 6 1PX -0.11255 -0.02088 7 1PY -0.15708 0.28341 8 1PZ -0.10931 0.08051 9 3 H 1S 0.27981 0.20749 10 4 H 1S 0.27976 -0.20745 11 5 C 1S -0.20114 0.37797 12 1PX 0.07845 -0.06681 13 1PY 0.30206 -0.14908 14 1PZ 0.14609 -0.06866 15 6 H 1S 0.02423 -0.16865 16 7 H 1S 0.42480 -0.40843 17 8 C 1S -0.20105 -0.37796 18 1PX -0.07858 -0.06683 19 1PY 0.30206 0.14909 20 1PZ -0.14613 -0.06869 21 9 H 1S 0.02406 0.16863 22 10 H 1S 0.42479 0.40845 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX -0.01170 0.97876 3 1PY 0.05838 -0.02667 1.03799 4 1PZ -0.02511 0.00893 -0.03113 0.99011 5 2 C 1S 0.26147 0.46086 -0.02299 0.10653 1.10586 6 1PX -0.46086 -0.63713 0.02242 -0.18296 0.01169 7 1PY -0.02299 -0.02242 0.09255 -0.01956 0.05837 8 1PZ -0.10654 -0.18297 0.01956 0.18117 0.02511 9 3 H 1S 0.56275 -0.27293 0.68038 -0.32739 -0.02064 10 4 H 1S -0.02064 -0.02968 0.01341 0.01622 0.56275 11 5 C 1S -0.00453 -0.01082 0.00786 -0.00458 0.32541 12 1PX 0.01840 0.02879 0.00177 0.02114 -0.32347 13 1PY 0.00051 -0.00663 -0.01069 -0.01217 0.38965 14 1PZ 0.01513 -0.00265 0.03008 -0.01010 0.09258 15 6 H 1S 0.05261 0.07809 -0.00601 0.01769 -0.01424 16 7 H 1S -0.01915 -0.02848 0.00013 -0.00392 0.00428 17 8 C 1S 0.32541 -0.30036 -0.39595 0.09590 -0.00453 18 1PX 0.32347 -0.11398 -0.40489 -0.05715 -0.01840 19 1PY 0.38966 -0.39571 -0.19135 0.39941 0.00051 20 1PZ -0.09258 -0.05571 0.40203 0.79981 -0.01513 21 9 H 1S -0.01424 -0.00119 0.00992 -0.00282 0.05261 22 10 H 1S 0.00428 0.01144 0.01451 -0.00338 -0.01915 6 7 8 9 10 6 1PX 0.97876 7 1PY 0.02667 1.03799 8 1PZ 0.00894 0.03113 0.99011 9 3 H 1S 0.02968 0.01341 -0.01622 0.85878 10 4 H 1S 0.27292 0.68038 0.32741 -0.00240 0.85878 11 5 C 1S 0.30037 -0.39594 -0.09593 0.03270 -0.00798 12 1PX -0.11398 0.40490 -0.05717 -0.04103 0.00465 13 1PY 0.39572 -0.19133 -0.39941 0.00363 -0.02167 14 1PZ -0.05572 -0.40205 0.79979 0.07032 -0.01317 15 6 H 1S 0.00119 0.00991 0.00283 -0.01135 -0.02233 16 7 H 1S -0.01144 0.01451 0.00339 0.00638 0.08890 17 8 C 1S 0.01082 0.00786 0.00458 -0.00798 0.03270 18 1PX 0.02879 -0.00177 0.02114 -0.00465 0.04103 19 1PY 0.00663 -0.01069 0.01217 -0.02167 0.00363 20 1PZ -0.00265 -0.03008 -0.01010 0.01317 -0.07032 21 9 H 1S -0.07809 -0.00601 -0.01769 -0.02232 -0.01135 22 10 H 1S 0.02848 0.00013 0.00392 0.08890 0.00638 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX 0.03933 1.09645 13 1PY -0.05133 0.04587 1.06594 14 1PZ -0.00990 0.02895 0.02952 1.04953 15 6 H 1S 0.55679 0.79039 0.04341 0.17560 0.85116 16 7 H 1S 0.55356 -0.27017 -0.68637 -0.34048 -0.00047 17 8 C 1S -0.01061 0.01277 0.01818 -0.03162 0.00387 18 1PX -0.01277 0.00768 -0.00471 0.00011 0.00206 19 1PY 0.01818 0.00471 0.04763 -0.09508 -0.00700 20 1PZ 0.03163 0.00012 0.09508 -0.13943 -0.01000 21 9 H 1S 0.00387 -0.00206 -0.00700 0.01000 0.00861 22 10 H 1S 0.00229 -0.00958 -0.00111 0.00728 -0.00279 16 17 18 19 20 16 7 H 1S 0.84622 17 8 C 1S 0.00229 1.11920 18 1PX 0.00958 -0.03933 1.09645 19 1PY -0.00111 -0.05134 -0.04587 1.06594 20 1PZ -0.00728 0.00989 0.02895 -0.02952 1.04953 21 9 H 1S -0.00279 0.55679 -0.79040 0.04342 -0.17556 22 10 H 1S 0.01504 0.55356 0.27018 -0.68636 0.34049 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00047 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.97876 3 1PY 0.00000 0.00000 1.03799 4 1PZ 0.00000 0.00000 0.00000 0.99011 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10586 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 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 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 1PX 0.97876 7 1PY 0.00000 1.03799 8 1PZ 0.00000 0.00000 0.99011 9 3 H 1S 0.00000 0.00000 0.00000 0.85878 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85878 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 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 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 C 1S 1.11920 12 1PX 0.00000 1.09645 13 1PY 0.00000 0.00000 1.06594 14 1PZ 0.00000 0.00000 0.00000 1.04953 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 16 7 H 1S 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 7 H 1S 0.84622 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09645 19 1PY 0.00000 0.00000 0.00000 1.06594 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04953 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 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.97876 3 1PY 1.03799 4 1PZ 0.99011 5 2 C 1S 1.10586 6 1PX 0.97876 7 1PY 1.03799 8 1PZ 0.99011 9 3 H 1S 0.85878 10 4 H 1S 0.85878 11 5 C 1S 1.11920 12 1PX 1.09645 13 1PY 1.06594 14 1PZ 1.04953 15 6 H 1S 0.85116 16 7 H 1S 0.84622 17 8 C 1S 1.11920 18 1PX 1.09645 19 1PY 1.06594 20 1PZ 1.04953 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112718 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112717 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.858777 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858776 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331123 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851163 7 H 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846223 0.000000 0.000000 0.000000 8 C 0.000000 4.331119 0.000000 0.000000 9 H 0.000000 0.000000 0.851163 0.000000 10 H 0.000000 0.000000 0.000000 0.846222 Mulliken charges: 1 1 C -0.112718 2 C -0.112717 3 H 0.141223 4 H 0.141224 5 C -0.331123 6 H 0.148837 7 H 0.153777 8 C -0.331119 9 H 0.148837 10 H 0.153778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028506 2 C 0.028507 5 C -0.028508 8 C -0.028504 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1426 Z= 0.0001 Tot= 0.1426 N-N= 7.061051739343D+01 E-N=-1.143415100620D+02 KE=-1.311229705053D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034303 -1.013614 2 O -0.942004 -0.919933 3 O -0.802825 -0.789246 4 O -0.683115 -0.673572 5 O -0.614230 -0.577715 6 O -0.544821 -0.475391 7 O -0.536698 -0.498290 8 O -0.471842 -0.460851 9 O -0.434988 -0.423351 10 O -0.413343 -0.383761 11 O -0.358993 -0.340423 12 V 0.019430 -0.241456 13 V 0.063603 -0.213464 14 V 0.159980 -0.164503 15 V 0.195743 -0.190142 16 V 0.210843 -0.215678 17 V 0.214465 -0.145230 18 V 0.217527 -0.160819 19 V 0.232868 -0.178401 20 V 0.233336 -0.205582 21 V 0.235896 -0.192275 22 V 0.242626 -0.195004 Total kinetic energy from orbitals=-1.311229705053D+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 0.000004260 -0.000010777 0.000008624 2 6 -0.000000932 -0.000007489 -0.000008041 3 1 -0.000003862 0.000005014 -0.000003084 4 1 0.000002260 0.000002608 0.000000438 5 6 -0.000000636 -0.000002338 0.000012238 6 1 -0.000003458 0.000002462 -0.000002975 7 1 -0.000000820 0.000004746 -0.000004428 8 6 -0.000000158 0.000005396 -0.000003507 9 1 0.000003394 -0.000001110 -0.000000365 10 1 -0.000000047 0.000001489 0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012238 RMS 0.000004743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007669 RMS 0.000003059 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 --- 0.02969 0.02969 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34382 0.34382 0.35646 0.35857 0.35857 Eigenvalues --- 0.35979 0.35979 0.58702 0.58702 RFO step: Lambda= 0.00000000D+00 EMin= 1.15233894D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77939 0.00000 0.00000 -0.00001 -0.00001 2.77938 R2 2.06689 0.00001 0.00000 0.00002 0.00002 2.06691 R3 2.51983 -0.00001 0.00000 -0.00001 -0.00001 2.51982 R4 2.06691 0.00000 0.00000 0.00001 0.00001 2.06692 R5 2.51983 -0.00001 0.00000 -0.00001 -0.00001 2.51981 R6 2.04114 0.00000 0.00000 -0.00001 -0.00001 2.04113 R7 2.04306 0.00000 0.00000 -0.00001 -0.00001 2.04305 R8 2.04114 0.00000 0.00000 -0.00001 -0.00001 2.04113 R9 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 A1 1.99616 0.00000 0.00000 0.00001 0.00001 1.99617 A2 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A3 2.12014 0.00000 0.00000 -0.00001 -0.00001 2.12013 A4 1.99616 0.00000 0.00000 0.00001 0.00001 1.99617 A5 2.16681 0.00000 0.00000 -0.00001 -0.00001 2.16681 A6 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A7 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A8 2.15486 0.00000 0.00000 -0.00002 -0.00002 2.15484 A9 1.97705 0.00000 0.00000 0.00002 0.00002 1.97706 A10 2.15124 0.00000 0.00000 0.00001 0.00001 2.15125 A11 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A12 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 D1 0.75065 0.00000 0.00000 0.00006 0.00006 0.75070 D2 -2.37745 0.00000 0.00000 0.00006 0.00006 -2.37739 D3 -2.37742 0.00000 0.00000 0.00000 0.00000 -2.37742 D4 0.77767 0.00000 0.00000 0.00001 0.00001 0.77768 D5 3.12886 0.00000 0.00000 0.00007 0.00007 3.12893 D6 -0.00492 0.00000 0.00000 0.00007 0.00007 -0.00484 D7 0.00171 0.00000 0.00000 0.00001 0.00001 0.00172 D8 -3.13207 0.00000 0.00000 0.00002 0.00002 -3.13205 D9 3.12896 0.00000 0.00000 -0.00009 -0.00009 3.12887 D10 -0.00497 0.00000 0.00000 0.00016 0.00016 -0.00481 D11 0.00179 0.00000 0.00000 -0.00008 -0.00008 0.00170 D12 -3.13215 0.00000 0.00000 0.00016 0.00016 -3.13198 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000174 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-1.525231D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4708 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3334 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0811 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3717 -DE/DX = 0.0 ! ! A2 A(2,1,8) 124.1484 -DE/DX = 0.0 ! ! A3 A(3,1,8) 121.4753 -DE/DX = 0.0 ! ! A4 A(1,2,4) 114.3716 -DE/DX = 0.0 ! ! A5 A(1,2,5) 124.1492 -DE/DX = 0.0 ! ! A6 A(4,2,5) 121.4746 -DE/DX = 0.0 ! ! A7 A(2,5,6) 123.2582 -DE/DX = 0.0 ! ! A8 A(2,5,7) 123.4642 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2764 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.2572 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.4633 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2782 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 43.0089 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -136.2177 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) -136.2164 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) 44.5571 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 179.2705 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -0.2817 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 0.098 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) -179.4543 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) 179.2763 -DE/DX = 0.0 ! ! D10 D(1,2,5,7) -0.2849 -DE/DX = 0.0 ! ! D11 D(4,2,5,6) 0.1023 -DE/DX = 0.0 ! ! D12 D(4,2,5,7) -179.4589 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719479 0.543275 -0.152197 2 6 0 0.719469 0.543276 0.152191 3 1 0 -1.085471 1.470216 -0.602893 4 1 0 1.085454 1.470211 0.602925 5 6 0 1.538370 -0.477866 -0.102204 6 1 0 2.595796 -0.458035 0.117182 7 1 0 1.213111 -1.404594 -0.554137 8 6 0 -1.538362 -0.477885 0.102190 9 1 0 -2.595803 -0.458018 -0.117114 10 1 0 -1.213079 -1.404586 0.554155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470790 0.000000 3 H 1.093753 2.164989 0.000000 4 H 2.164995 1.093762 2.483327 0.000000 5 C 2.478530 1.333434 3.306094 2.120694 0.000000 6 H 3.473649 2.127076 4.217628 2.497041 1.080126 7 H 2.773203 2.129972 3.681085 3.101547 1.081139 8 C 1.333435 2.478522 2.120696 3.306089 3.083514 9 H 2.127066 3.473635 2.497032 4.217603 4.134248 10 H 2.129962 2.773172 3.101537 3.681045 2.976590 6 7 8 9 10 6 H 0.000000 7 H 1.805121 0.000000 8 C 4.134233 2.976602 0.000000 9 H 5.196883 3.949028 1.080125 0.000000 10 H 3.948979 2.667341 1.081137 1.805137 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 -0.719479 0.543275 -0.152197 2 6 0 0.719469 0.543276 0.152191 3 1 0 -1.085471 1.470216 -0.602893 4 1 0 1.085454 1.470211 0.602925 5 6 0 1.538370 -0.477866 -0.102204 6 1 0 2.595796 -0.458035 0.117182 7 1 0 1.213111 -1.404594 -0.554137 8 6 0 -1.538362 -0.477885 0.102190 9 1 0 -2.595803 -0.458018 -0.117114 10 1 0 -1.213079 -1.404586 0.554155 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5131839 5.5948129 4.6171357 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RPM6|ZDO|C4H6|NS2214|21-Mar-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-0.719479,0.543275,-0.152197|C,0.719 469,0.543276,0.152191|H,-1.085471,1.470216,-0.602893|H,1.085454,1.4702 11,0.602925|C,1.53837,-0.477866,-0.102204|H,2.595796,-0.458035,0.11718 2|H,1.213111,-1.404594,-0.554137|C,-1.538362,-0.477885,0.10219|H,-2.59 5803,-0.458018,-0.117114|H,-1.213079,-1.404586,0.554155||Version=EM64W -G09RevD.01|State=1-A|HF=0.0464522|RMSD=5.184e-009|RMSF=4.743e-006|Dip ole=-0.0000068,0.0561099,0.0000519|PG=C01 [X(C4H6)]||@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 21 14:17:39 2017. 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: "\\icnas4.cc.ic.ac.uk\ns2214\Desktop\TS_COMP\Ex1\reactants\butadiene\butpop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.719479,0.543275,-0.152197 C,0,0.719469,0.543276,0.152191 H,0,-1.085471,1.470216,-0.602893 H,0,1.085454,1.470211,0.602925 C,0,1.53837,-0.477866,-0.102204 H,0,2.595796,-0.458035,0.117182 H,0,1.213111,-1.404594,-0.554137 C,0,-1.538362,-0.477885,0.10219 H,0,-2.595803,-0.458018,-0.117114 H,0,-1.213079,-1.404586,0.554155 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4708 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0938 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3334 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0811 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3717 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 124.1484 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 121.4753 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 114.3716 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 124.1492 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 121.4746 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 123.2582 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 123.4642 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.2764 calculate D2E/DX2 analytically ! ! A10 A(1,8,9) 123.2572 calculate D2E/DX2 analytically ! ! A11 A(1,8,10) 123.4633 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2782 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 43.0089 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -136.2177 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,4) -136.2164 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,5) 44.5571 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 179.2705 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -0.2817 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) 0.098 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,10) -179.4543 calculate D2E/DX2 analytically ! ! D9 D(1,2,5,6) 179.2763 calculate D2E/DX2 analytically ! ! D10 D(1,2,5,7) -0.2849 calculate D2E/DX2 analytically ! ! D11 D(4,2,5,6) 0.1023 calculate D2E/DX2 analytically ! ! D12 D(4,2,5,7) -179.4589 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 -0.719479 0.543275 -0.152197 2 6 0 0.719469 0.543276 0.152191 3 1 0 -1.085471 1.470216 -0.602893 4 1 0 1.085454 1.470211 0.602925 5 6 0 1.538370 -0.477866 -0.102204 6 1 0 2.595796 -0.458035 0.117182 7 1 0 1.213111 -1.404594 -0.554137 8 6 0 -1.538362 -0.477885 0.102190 9 1 0 -2.595803 -0.458018 -0.117114 10 1 0 -1.213079 -1.404586 0.554155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470790 0.000000 3 H 1.093753 2.164989 0.000000 4 H 2.164995 1.093762 2.483327 0.000000 5 C 2.478530 1.333434 3.306094 2.120694 0.000000 6 H 3.473649 2.127076 4.217628 2.497041 1.080126 7 H 2.773203 2.129972 3.681085 3.101547 1.081139 8 C 1.333435 2.478522 2.120696 3.306089 3.083514 9 H 2.127066 3.473635 2.497032 4.217603 4.134248 10 H 2.129962 2.773172 3.101537 3.681045 2.976590 6 7 8 9 10 6 H 0.000000 7 H 1.805121 0.000000 8 C 4.134233 2.976602 0.000000 9 H 5.196883 3.949028 1.080125 0.000000 10 H 3.948979 2.667341 1.081137 1.805137 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 -0.719479 0.543275 -0.152197 2 6 0 0.719469 0.543276 0.152191 3 1 0 -1.085471 1.470216 -0.602893 4 1 0 1.085454 1.470211 0.602925 5 6 0 1.538370 -0.477866 -0.102204 6 1 0 2.595796 -0.458035 0.117182 7 1 0 1.213111 -1.404594 -0.554137 8 6 0 -1.538362 -0.477885 0.102190 9 1 0 -2.595803 -0.458018 -0.117114 10 1 0 -1.213079 -1.404586 0.554155 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5131839 5.5948129 4.6171357 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.359618065544 1.026641277704 -0.287610522265 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 1.359599573919 1.026643297599 0.287599435872 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -2.051242796224 2.778305875939 -1.139302531452 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 2.051210908812 2.778296623693 1.139363254652 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 C5 Shell 5 SP 6 bf 11 - 14 2.907098286239 -0.903035351110 -0.193137443704 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 H6 Shell 6 S 6 bf 15 - 15 4.905343830238 -0.865560096512 0.221442013686 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 2.292447937816 -2.654297500210 -1.047167044117 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 C8 Shell 8 SP 6 bf 17 - 20 -2.907082578045 -0.903071534231 0.193111239501 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 -4.905356471527 -0.865528440806 -0.221313260345 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 -2.292386708531 -2.654282601877 1.047201311151 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 70.6105173934 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: "\\icnas4.cc.ic.ac.uk\ns2214\Desktop\TS_COMP\Ex1\reactants\butadiene\butpop.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) = 0.464522457015E-01 A.U. after 2 cycles NFock= 1 Conv=0.60D-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=8.51D-04 Max=3.60D-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=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-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 -- -1.03430 -0.94200 -0.80283 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53670 -0.47184 -0.43499 -0.41334 Alpha occ. eigenvalues -- -0.35899 Alpha virt. eigenvalues -- 0.01943 0.06360 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94200 -0.80283 -0.68312 -0.61423 1 1 C 1S 0.50840 -0.32405 -0.28404 0.30965 0.00229 2 1PX 0.05420 0.22630 -0.23242 -0.14599 0.29118 3 1PY -0.08925 0.10313 -0.23134 0.13396 -0.30508 4 1PZ 0.03969 -0.01369 0.01213 -0.12948 0.11783 5 2 C 1S 0.50839 0.32406 -0.28404 -0.30964 0.00228 6 1PX -0.05421 0.22630 0.23242 -0.14598 -0.29118 7 1PY -0.08924 -0.10313 -0.23133 -0.13395 -0.30508 8 1PZ -0.03969 -0.01369 -0.01213 -0.12948 -0.11785 9 3 H 1S 0.18136 -0.13800 -0.19874 0.27754 -0.26568 10 4 H 1S 0.18136 0.13801 -0.19874 -0.27753 -0.26568 11 5 C 1S 0.36781 0.47758 0.37311 0.22777 -0.04133 12 1PX -0.11685 -0.02856 0.10600 0.12952 -0.34817 13 1PY 0.10338 0.09707 -0.13106 -0.29627 -0.14090 14 1PZ 0.02203 0.02764 -0.01881 -0.11757 -0.09458 15 6 H 1S 0.12215 0.21094 0.22885 0.17467 -0.25330 16 7 H 1S 0.14536 0.17415 0.22756 0.26517 0.14753 17 8 C 1S 0.36782 -0.47757 0.37312 -0.22777 -0.04133 18 1PX 0.11685 -0.02856 -0.10600 0.12950 0.34819 19 1PY 0.10338 -0.09707 -0.13105 0.29626 -0.14089 20 1PZ -0.02203 0.02763 0.01882 -0.11758 0.09457 21 9 H 1S 0.12216 -0.21093 0.22885 -0.17466 -0.25332 22 10 H 1S 0.14537 -0.17415 0.22756 -0.26517 0.14753 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53670 -0.47184 -0.43499 -0.41334 1 1 C 1S 0.00865 0.05359 -0.08176 0.05077 0.02544 2 1PX -0.31052 -0.04403 -0.06030 0.40074 -0.08550 3 1PY -0.30625 -0.24144 -0.20676 -0.14845 0.32673 4 1PZ 0.00013 0.24772 0.25008 0.11112 0.38982 5 2 C 1S 0.00866 -0.05358 0.08177 0.05076 -0.02544 6 1PX 0.31054 -0.04395 -0.06034 -0.40073 -0.08549 7 1PY -0.30631 0.24135 0.20674 -0.14846 -0.32675 8 1PZ -0.00022 0.24774 0.25008 -0.11115 0.38981 9 3 H 1S -0.11285 -0.17839 -0.25740 -0.23390 0.14544 10 4 H 1S -0.11290 0.17837 0.25738 -0.23392 -0.14545 11 5 C 1S -0.01895 -0.01256 -0.01539 -0.00804 0.04582 12 1PX -0.15642 0.44845 -0.19216 0.31089 -0.14281 13 1PY 0.40276 -0.07132 -0.38445 0.11578 -0.06695 14 1PZ 0.16556 0.15123 -0.08594 0.12725 0.42742 15 6 H 1S -0.09525 0.32547 -0.17135 0.27261 -0.01834 16 7 H 1S -0.27100 -0.09256 0.31051 -0.21707 -0.04656 17 8 C 1S -0.01895 0.01255 0.01538 -0.00804 -0.04584 18 1PX 0.15630 0.44849 -0.19218 -0.31088 -0.14279 19 1PY 0.40274 0.07143 0.38445 0.11575 0.06696 20 1PZ -0.16562 0.15116 -0.08595 -0.12723 0.42743 21 9 H 1S -0.09516 -0.32549 0.17136 0.27259 0.01833 22 10 H 1S -0.27103 0.09249 -0.31053 -0.21704 0.04656 11 12 13 14 15 O V V V V Eigenvalues -- -0.35899 0.01943 0.06360 0.15998 0.19574 1 1 C 1S 0.00548 -0.00901 -0.00689 0.27190 -0.03597 2 1PX 0.07222 0.08604 -0.09141 0.57614 -0.04521 3 1PY -0.11061 -0.16864 0.21609 -0.02104 -0.35064 4 1PZ -0.41746 -0.41347 0.49324 0.12131 0.20118 5 2 C 1S 0.00548 0.00901 -0.00688 -0.27191 -0.03601 6 1PX -0.07223 0.08605 0.09141 0.57614 0.04523 7 1PY -0.11062 0.16864 0.21610 0.02105 -0.35065 8 1PZ 0.41746 -0.41346 -0.49324 0.12131 -0.20119 9 3 H 1S 0.06051 -0.04694 -0.06008 0.05917 0.39826 10 4 H 1S 0.06051 0.04695 -0.06008 -0.05918 0.39831 11 5 C 1S -0.02271 -0.02399 0.03300 0.00371 -0.08193 12 1PX -0.07052 -0.07668 -0.10631 0.13603 0.01763 13 1PY -0.23466 -0.23111 -0.13202 0.00094 -0.29750 14 1PZ 0.49381 0.48062 0.40997 0.03067 -0.09037 15 6 H 1S 0.01039 0.00734 -0.01032 -0.21663 0.08778 16 7 H 1S 0.00856 -0.00156 0.00260 0.09532 -0.25141 17 8 C 1S -0.02269 0.02397 0.03302 -0.00371 -0.08193 18 1PX 0.07050 -0.07666 0.10629 0.13603 -0.01764 19 1PY -0.23466 0.23112 -0.13201 -0.00094 -0.29749 20 1PZ -0.49381 0.48063 -0.40997 0.03065 0.09036 21 9 H 1S 0.01039 -0.00733 -0.01033 0.21663 0.08777 22 10 H 1S 0.00856 0.00157 0.00259 -0.09532 -0.25140 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.24520 0.39087 0.26631 0.04286 -0.23172 2 1PX -0.04804 -0.15180 -0.17593 0.22239 0.20493 3 1PY -0.29873 -0.22529 -0.14652 -0.12025 0.03935 4 1PZ 0.07863 0.03272 0.04453 0.08815 0.00851 5 2 C 1S 0.24525 -0.39078 0.26640 -0.04273 -0.23172 6 1PX -0.04800 -0.15174 0.17600 0.22248 -0.20487 7 1PY 0.29867 0.22525 -0.14665 0.12029 0.03937 8 1PZ 0.07862 0.03272 -0.04456 0.08820 -0.00849 9 3 H 1S 0.43702 -0.15049 -0.10874 0.14935 0.18322 10 4 H 1S -0.43702 0.15044 -0.10872 -0.14950 0.18318 11 5 C 1S -0.07954 0.19042 -0.09234 -0.17754 0.40750 12 1PX 0.07991 -0.22660 0.44256 -0.37065 0.11911 13 1PY 0.18249 0.36094 -0.12676 -0.07869 0.09156 14 1PZ 0.10773 0.11590 0.04468 -0.10389 0.05632 15 6 H 1S -0.04516 0.02360 -0.34985 0.45977 -0.39270 16 7 H 1S 0.30250 0.13358 0.13413 -0.08337 -0.15173 17 8 C 1S 0.07951 -0.19044 -0.09228 0.17749 0.40758 18 1PX 0.07985 -0.22675 -0.44249 -0.37059 -0.11922 19 1PY -0.18254 -0.36098 -0.12661 0.07857 0.09159 20 1PZ 0.10774 0.11589 -0.04472 -0.10380 -0.05632 21 9 H 1S 0.04512 -0.02373 -0.34985 -0.45967 -0.39284 22 10 H 1S -0.30251 -0.13353 0.13422 0.08327 -0.15173 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.17940 -0.01342 2 1PX 0.11263 -0.02087 3 1PY -0.15712 -0.28343 4 1PZ 0.10933 0.08052 5 2 C 1S -0.17941 0.01340 6 1PX -0.11255 -0.02088 7 1PY -0.15708 0.28341 8 1PZ -0.10931 0.08051 9 3 H 1S 0.27981 0.20749 10 4 H 1S 0.27976 -0.20745 11 5 C 1S -0.20114 0.37797 12 1PX 0.07845 -0.06681 13 1PY 0.30206 -0.14908 14 1PZ 0.14609 -0.06866 15 6 H 1S 0.02423 -0.16865 16 7 H 1S 0.42480 -0.40843 17 8 C 1S -0.20105 -0.37796 18 1PX -0.07858 -0.06683 19 1PY 0.30206 0.14909 20 1PZ -0.14613 -0.06869 21 9 H 1S 0.02406 0.16863 22 10 H 1S 0.42479 0.40845 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX -0.01170 0.97876 3 1PY 0.05838 -0.02667 1.03799 4 1PZ -0.02511 0.00893 -0.03113 0.99011 5 2 C 1S 0.26147 0.46086 -0.02299 0.10653 1.10586 6 1PX -0.46086 -0.63713 0.02242 -0.18296 0.01169 7 1PY -0.02299 -0.02242 0.09255 -0.01956 0.05837 8 1PZ -0.10654 -0.18297 0.01956 0.18117 0.02511 9 3 H 1S 0.56275 -0.27293 0.68038 -0.32739 -0.02064 10 4 H 1S -0.02064 -0.02968 0.01341 0.01622 0.56275 11 5 C 1S -0.00453 -0.01082 0.00786 -0.00458 0.32541 12 1PX 0.01840 0.02879 0.00177 0.02114 -0.32347 13 1PY 0.00051 -0.00663 -0.01069 -0.01217 0.38965 14 1PZ 0.01513 -0.00265 0.03008 -0.01010 0.09258 15 6 H 1S 0.05261 0.07809 -0.00601 0.01769 -0.01424 16 7 H 1S -0.01915 -0.02848 0.00013 -0.00392 0.00428 17 8 C 1S 0.32541 -0.30036 -0.39595 0.09590 -0.00453 18 1PX 0.32347 -0.11398 -0.40489 -0.05715 -0.01840 19 1PY 0.38966 -0.39571 -0.19135 0.39941 0.00051 20 1PZ -0.09258 -0.05571 0.40203 0.79981 -0.01513 21 9 H 1S -0.01424 -0.00119 0.00992 -0.00282 0.05261 22 10 H 1S 0.00428 0.01144 0.01451 -0.00338 -0.01915 6 7 8 9 10 6 1PX 0.97876 7 1PY 0.02667 1.03799 8 1PZ 0.00894 0.03113 0.99011 9 3 H 1S 0.02968 0.01341 -0.01622 0.85878 10 4 H 1S 0.27292 0.68038 0.32741 -0.00240 0.85878 11 5 C 1S 0.30037 -0.39594 -0.09593 0.03270 -0.00798 12 1PX -0.11398 0.40490 -0.05717 -0.04103 0.00465 13 1PY 0.39572 -0.19133 -0.39941 0.00363 -0.02167 14 1PZ -0.05572 -0.40205 0.79979 0.07032 -0.01317 15 6 H 1S 0.00119 0.00991 0.00283 -0.01135 -0.02233 16 7 H 1S -0.01144 0.01451 0.00339 0.00638 0.08890 17 8 C 1S 0.01082 0.00786 0.00458 -0.00798 0.03270 18 1PX 0.02879 -0.00177 0.02114 -0.00465 0.04103 19 1PY 0.00663 -0.01069 0.01217 -0.02167 0.00363 20 1PZ -0.00265 -0.03008 -0.01010 0.01317 -0.07032 21 9 H 1S -0.07809 -0.00601 -0.01769 -0.02232 -0.01135 22 10 H 1S 0.02848 0.00013 0.00392 0.08890 0.00638 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX 0.03933 1.09645 13 1PY -0.05133 0.04587 1.06594 14 1PZ -0.00990 0.02895 0.02952 1.04953 15 6 H 1S 0.55679 0.79039 0.04341 0.17560 0.85116 16 7 H 1S 0.55356 -0.27017 -0.68637 -0.34048 -0.00047 17 8 C 1S -0.01061 0.01277 0.01818 -0.03162 0.00387 18 1PX -0.01277 0.00768 -0.00471 0.00011 0.00206 19 1PY 0.01818 0.00471 0.04763 -0.09508 -0.00700 20 1PZ 0.03163 0.00012 0.09508 -0.13943 -0.01000 21 9 H 1S 0.00387 -0.00206 -0.00700 0.01000 0.00861 22 10 H 1S 0.00229 -0.00958 -0.00111 0.00728 -0.00279 16 17 18 19 20 16 7 H 1S 0.84622 17 8 C 1S 0.00229 1.11920 18 1PX 0.00958 -0.03933 1.09645 19 1PY -0.00111 -0.05134 -0.04587 1.06594 20 1PZ -0.00728 0.00989 0.02895 -0.02952 1.04953 21 9 H 1S -0.00279 0.55679 -0.79040 0.04342 -0.17556 22 10 H 1S 0.01504 0.55356 0.27018 -0.68636 0.34049 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00047 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.97876 3 1PY 0.00000 0.00000 1.03799 4 1PZ 0.00000 0.00000 0.00000 0.99011 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10586 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 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 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 1PX 0.97876 7 1PY 0.00000 1.03799 8 1PZ 0.00000 0.00000 0.99011 9 3 H 1S 0.00000 0.00000 0.00000 0.85878 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85878 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 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 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 C 1S 1.11920 12 1PX 0.00000 1.09645 13 1PY 0.00000 0.00000 1.06594 14 1PZ 0.00000 0.00000 0.00000 1.04953 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 16 7 H 1S 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 7 H 1S 0.84622 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09645 19 1PY 0.00000 0.00000 0.00000 1.06594 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04953 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 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.97876 3 1PY 1.03799 4 1PZ 0.99011 5 2 C 1S 1.10586 6 1PX 0.97876 7 1PY 1.03799 8 1PZ 0.99011 9 3 H 1S 0.85878 10 4 H 1S 0.85878 11 5 C 1S 1.11920 12 1PX 1.09645 13 1PY 1.06594 14 1PZ 1.04953 15 6 H 1S 0.85116 16 7 H 1S 0.84622 17 8 C 1S 1.11920 18 1PX 1.09645 19 1PY 1.06594 20 1PZ 1.04953 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112718 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112717 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.858777 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858776 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331123 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851163 7 H 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846223 0.000000 0.000000 0.000000 8 C 0.000000 4.331119 0.000000 0.000000 9 H 0.000000 0.000000 0.851163 0.000000 10 H 0.000000 0.000000 0.000000 0.846222 Mulliken charges: 1 1 C -0.112718 2 C -0.112717 3 H 0.141223 4 H 0.141224 5 C -0.331123 6 H 0.148837 7 H 0.153777 8 C -0.331119 9 H 0.148837 10 H 0.153778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028506 2 C 0.028507 5 C -0.028508 8 C -0.028504 APT charges: 1 1 C -0.085383 2 C -0.085376 3 H 0.149129 4 H 0.149127 5 C -0.427437 6 H 0.195534 7 H 0.168144 8 C -0.427431 9 H 0.195534 10 H 0.168143 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063746 2 C 0.063751 5 C -0.063759 8 C -0.063755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1426 Z= 0.0001 Tot= 0.1426 N-N= 7.061051739343D+01 E-N=-1.143415100590D+02 KE=-1.311229705159D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034303 -1.013614 2 O -0.942004 -0.919933 3 O -0.802825 -0.789246 4 O -0.683115 -0.673572 5 O -0.614230 -0.577715 6 O -0.544821 -0.475391 7 O -0.536698 -0.498290 8 O -0.471842 -0.460851 9 O -0.434988 -0.423351 10 O -0.413343 -0.383761 11 O -0.358993 -0.340423 12 V 0.019430 -0.241456 13 V 0.063603 -0.213464 14 V 0.159980 -0.164503 15 V 0.195743 -0.190142 16 V 0.210843 -0.215678 17 V 0.214465 -0.145230 18 V 0.217527 -0.160819 19 V 0.232868 -0.178401 20 V 0.233336 -0.205582 21 V 0.235896 -0.192275 22 V 0.242626 -0.195004 Total kinetic energy from orbitals=-1.311229705159D+01 Exact polarizability: 50.207 0.000 36.607 -3.204 0.000 11.222 Approx polarizability: 30.370 0.000 29.172 -1.594 0.000 7.185 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 --- -1.3020 -0.3109 -0.1058 0.8670 1.9332 3.8350 Low frequencies --- 77.9515 281.9674 431.3942 Diagonal vibrational polarizability: 1.8276669 2.9941896 5.6205195 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 -- 77.9515 281.9674 431.3942 Red. masses -- 1.6799 2.2356 1.3832 Frc consts -- 0.0060 0.1047 0.1517 IR Inten -- 0.1994 0.7310 7.4264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.11 -0.02 -0.08 0.08 0.05 -0.07 0.07 2 6 0.02 0.06 -0.11 0.02 -0.08 -0.08 0.05 0.07 0.07 3 1 -0.15 0.17 0.44 0.03 0.04 0.24 0.12 -0.16 -0.20 4 1 0.15 0.17 -0.44 -0.03 0.04 -0.24 0.12 0.16 -0.20 5 6 -0.07 -0.06 0.08 0.20 0.05 0.02 -0.04 0.02 -0.04 6 1 -0.04 -0.05 -0.07 0.22 0.35 -0.07 0.04 0.02 -0.49 7 1 -0.17 -0.18 0.39 0.38 -0.11 0.22 -0.27 -0.07 0.29 8 6 0.07 -0.06 -0.08 -0.20 0.05 -0.02 -0.04 -0.02 -0.04 9 1 0.04 -0.05 0.07 -0.22 0.35 0.07 0.04 -0.02 -0.49 10 1 0.17 -0.18 -0.39 -0.38 -0.11 -0.22 -0.27 0.07 0.29 4 5 6 A A A Frequencies -- 601.6769 675.2353 915.4025 Red. masses -- 1.7111 1.3261 1.5077 Frc consts -- 0.3650 0.3562 0.7444 IR Inten -- 1.8397 0.5695 5.0018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.02 0.03 -0.02 -0.11 0.08 -0.01 0.02 2 6 -0.09 -0.14 0.02 -0.03 -0.02 0.11 -0.08 -0.01 -0.02 3 1 0.02 0.12 -0.07 0.08 0.01 -0.08 -0.02 -0.06 -0.03 4 1 0.02 -0.12 -0.07 -0.08 0.01 0.08 0.02 -0.06 0.03 5 6 0.05 -0.03 -0.02 -0.02 0.02 -0.01 -0.12 -0.01 -0.03 6 1 0.11 0.38 -0.29 0.08 0.17 -0.52 -0.14 0.52 0.16 7 1 0.27 -0.24 0.28 -0.15 -0.12 0.36 0.36 -0.16 0.02 8 6 0.05 0.03 -0.02 0.02 0.02 0.01 0.12 -0.01 0.03 9 1 0.11 -0.38 -0.29 -0.08 0.17 0.52 0.14 0.52 -0.16 10 1 0.27 0.24 0.28 0.15 -0.12 -0.36 -0.36 -0.16 -0.02 7 8 9 A A A Frequencies -- 935.3230 972.9673 1038.6991 Red. masses -- 1.1660 1.3855 1.5463 Frc consts -- 0.6010 0.7728 0.9829 IR Inten -- 29.0005 4.7809 38.7225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.07 0.05 -0.05 -0.11 0.07 -0.08 0.00 2 6 -0.01 -0.02 0.07 -0.05 -0.05 0.11 0.07 0.08 0.00 3 1 0.20 -0.19 -0.54 -0.05 0.26 0.60 0.19 0.08 0.20 4 1 0.20 0.19 -0.54 0.05 0.26 -0.60 0.19 -0.08 0.20 5 6 -0.01 0.00 -0.03 -0.01 0.02 -0.02 -0.10 -0.03 -0.04 6 1 -0.06 0.03 0.23 -0.03 -0.02 0.08 -0.12 0.42 0.20 7 1 0.15 0.05 -0.22 0.00 0.10 -0.20 0.34 -0.20 0.09 8 6 -0.01 0.00 -0.03 0.01 0.02 0.02 -0.10 0.03 -0.04 9 1 -0.06 -0.03 0.23 0.03 -0.02 -0.08 -0.12 -0.42 0.20 10 1 0.15 -0.05 -0.22 0.00 0.10 0.20 0.34 0.20 0.09 10 11 12 A A A Frequencies -- 1045.1762 1046.8767 1136.8555 Red. masses -- 1.3422 1.3380 1.6114 Frc consts -- 0.8639 0.8639 1.2270 IR Inten -- 18.0711 134.8559 0.0673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.01 0.02 0.03 0.11 -0.06 0.09 2 6 0.00 0.01 -0.03 -0.01 -0.02 0.03 -0.11 -0.06 -0.09 3 1 -0.02 0.00 0.02 -0.02 0.02 0.04 0.61 0.11 0.00 4 1 0.02 0.00 -0.02 -0.02 -0.02 0.04 -0.61 0.11 0.00 5 6 -0.02 -0.04 0.11 0.03 0.05 -0.10 -0.02 0.05 0.02 6 1 0.09 0.18 -0.43 -0.08 -0.21 0.42 -0.04 -0.04 0.01 7 1 0.09 0.19 -0.46 -0.13 -0.18 0.46 -0.27 0.12 0.00 8 6 0.02 -0.04 -0.11 0.03 -0.05 -0.10 0.02 0.05 -0.02 9 1 -0.09 0.18 0.43 -0.07 0.21 0.42 0.04 -0.04 -0.01 10 1 -0.09 0.19 0.46 -0.13 0.17 0.46 0.27 0.12 0.00 13 14 15 A A A Frequencies -- 1259.3547 1285.9631 1328.6465 Red. masses -- 1.1426 1.3861 1.0874 Frc consts -- 1.0677 1.3505 1.1310 IR Inten -- 0.3138 0.2119 10.9182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.03 -0.09 0.05 -0.03 -0.03 -0.03 0.00 2 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 -0.03 0.03 0.00 3 1 0.60 0.28 0.03 0.50 0.29 0.01 0.14 0.04 0.02 4 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 0.14 -0.04 0.02 5 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 -0.02 0.03 0.01 6 1 0.00 0.05 0.02 0.01 -0.08 -0.03 0.03 -0.46 -0.18 7 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 8 6 0.01 -0.05 0.03 0.02 -0.06 0.02 -0.02 -0.03 0.01 9 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 0.03 0.46 -0.18 10 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 0.46 0.15 0.04 16 17 18 A A A Frequencies -- 1350.5230 1778.3978 1789.4140 Red. masses -- 1.2724 8.4038 9.0931 Frc consts -- 1.3674 15.6598 17.1547 IR Inten -- 24.4875 2.3317 0.9379 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.02 0.27 0.33 -0.07 0.37 0.28 -0.05 2 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 -0.37 0.28 0.05 3 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 0.01 0.20 -0.09 4 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 -0.01 0.20 0.09 5 6 -0.03 0.06 0.02 -0.24 0.30 0.07 0.24 -0.29 -0.07 6 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 0.19 -0.01 0.02 7 1 0.42 -0.12 0.04 0.11 0.16 0.10 -0.11 -0.18 -0.08 8 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 -0.24 -0.29 0.07 9 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 -0.19 -0.01 -0.02 10 1 -0.42 -0.12 -0.04 0.11 -0.16 0.10 0.11 -0.18 0.08 19 20 21 A A A Frequencies -- 2721.5625 2723.5983 2746.5698 Red. masses -- 1.0803 1.0833 1.0828 Frc consts -- 4.7146 4.7346 4.8128 IR Inten -- 34.4474 0.0542 73.5516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.02 -0.01 0.02 -0.04 0.02 2 6 -0.01 -0.02 -0.01 0.00 0.02 0.01 0.02 0.04 0.02 3 1 0.13 -0.33 0.16 0.12 -0.29 0.14 -0.19 0.50 -0.24 4 1 0.13 0.33 0.16 -0.12 -0.29 -0.14 -0.19 -0.50 -0.24 5 6 0.04 0.03 0.02 -0.04 -0.03 -0.02 0.03 0.02 0.01 6 1 -0.39 0.02 -0.07 0.42 -0.02 0.08 -0.29 0.01 -0.05 7 1 -0.11 -0.38 -0.18 0.11 0.39 0.18 -0.05 -0.21 -0.10 8 6 0.04 -0.03 0.02 0.04 -0.03 0.02 0.03 -0.02 0.01 9 1 -0.39 -0.02 -0.07 -0.42 -0.02 -0.08 -0.29 -0.01 -0.05 10 1 -0.11 0.38 -0.18 -0.11 0.39 -0.18 -0.05 0.21 -0.10 22 23 24 A A A Frequencies -- 2752.6440 2784.5464 2790.5833 Red. masses -- 1.0853 1.0550 1.0544 Frc consts -- 4.8452 4.8195 4.8380 IR Inten -- 128.3348 140.8894 74.7733 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.20 0.53 -0.26 -0.01 0.04 -0.02 0.00 0.02 -0.01 4 1 0.20 0.53 0.25 -0.01 -0.04 -0.02 0.00 0.02 0.01 5 6 -0.03 -0.02 -0.01 -0.03 0.04 0.01 0.03 -0.04 -0.01 6 1 0.24 -0.01 0.04 0.49 0.01 0.10 -0.49 -0.01 -0.10 7 1 0.05 0.20 0.09 -0.15 -0.42 -0.21 0.15 0.43 0.21 8 6 0.03 -0.02 0.01 -0.03 -0.04 0.01 -0.03 -0.04 0.01 9 1 -0.24 -0.01 -0.04 0.49 -0.01 0.10 0.49 -0.01 0.10 10 1 -0.05 0.20 -0.09 -0.15 0.42 -0.21 -0.15 0.43 -0.21 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 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 -- 83.89001 322.57401 390.87896 X 0.99998 0.00000 0.00661 Y 0.00000 1.00000 0.00000 Z -0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03247 0.26851 0.22159 Rotational constants (GHZ): 21.51318 5.59481 4.61714 Zero-point vibrational energy 206184.3 (Joules/Mol) 49.27924 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.15 405.69 620.68 865.68 971.51 (Kelvin) 1317.06 1345.72 1399.88 1494.45 1503.77 1506.22 1635.68 1811.93 1850.21 1911.62 1943.10 2558.71 2574.56 3915.72 3918.65 3951.70 3960.44 4006.34 4015.02 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051314 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.620 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.862 Vibration 1 0.599 1.964 3.942 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249643D-23 -23.602680 -54.347180 Total V=0 0.330528D+13 12.519209 28.826543 Vib (Bot) 0.434180D-35 -35.362330 -81.424773 Vib (Bot) 1 0.264277D+01 0.422060 0.971829 Vib (Bot) 2 0.681149D+00 -0.166758 -0.383975 Vib (Bot) 3 0.403457D+00 -0.394202 -0.907685 Vib (Bot) 4 0.247745D+00 -0.605996 -1.395357 Vib (V=0) 0.574856D+01 0.759559 1.748950 Vib (V=0) 1 0.318966D+01 0.503744 1.159913 Vib (V=0) 2 0.134496D+01 0.128711 0.296367 Vib (V=0) 3 0.114248D+01 0.057848 0.133199 Vib (V=0) 4 0.105801D+01 0.024491 0.056392 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368161D+05 4.566037 10.513690 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004259 -0.000010776 0.000008625 2 6 -0.000000931 -0.000007488 -0.000008042 3 1 -0.000003862 0.000005014 -0.000003085 4 1 0.000002259 0.000002608 0.000000438 5 6 -0.000000636 -0.000002339 0.000012238 6 1 -0.000003458 0.000002462 -0.000002976 7 1 -0.000000820 0.000004745 -0.000004428 8 6 -0.000000158 0.000005395 -0.000003508 9 1 0.000003394 -0.000001110 -0.000000366 10 1 -0.000000047 0.000001490 0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012238 RMS 0.000004743 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007669 RMS 0.000003059 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 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10540 0.10952 0.11245 0.13356 0.14017 Eigenvalues --- 0.26893 0.26926 0.27511 0.27647 0.28096 Eigenvalues --- 0.28164 0.42686 0.77715 0.78879 Angle between quadratic step and forces= 75.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020747 RMS(Int)= 0.00000002 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 2.77939 0.00000 0.00000 -0.00001 -0.00001 2.77938 R2 2.06689 0.00001 0.00000 0.00003 0.00003 2.06692 R3 2.51983 -0.00001 0.00000 -0.00001 -0.00001 2.51982 R4 2.06691 0.00000 0.00000 0.00001 0.00001 2.06692 R5 2.51983 -0.00001 0.00000 -0.00001 -0.00001 2.51982 R6 2.04114 0.00000 0.00000 -0.00002 -0.00002 2.04113 R7 2.04306 0.00000 0.00000 0.00000 0.00000 2.04305 R8 2.04114 0.00000 0.00000 -0.00001 -0.00001 2.04113 R9 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 A1 1.99616 0.00000 0.00000 0.00001 0.00001 1.99617 A2 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A3 2.12014 0.00000 0.00000 -0.00001 -0.00001 2.12013 A4 1.99616 0.00000 0.00000 0.00001 0.00001 1.99617 A5 2.16681 0.00000 0.00000 -0.00002 -0.00002 2.16680 A6 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A7 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A8 2.15486 0.00000 0.00000 -0.00003 -0.00003 2.15483 A9 1.97705 0.00000 0.00000 0.00003 0.00003 1.97708 A10 2.15124 0.00000 0.00000 0.00002 0.00002 2.15126 A11 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A12 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 D1 0.75065 0.00000 0.00000 0.00037 0.00037 0.75101 D2 -2.37745 0.00000 0.00000 0.00035 0.00035 -2.37710 D3 -2.37742 0.00000 0.00000 0.00033 0.00033 -2.37710 D4 0.77767 0.00000 0.00000 0.00031 0.00031 0.77798 D5 3.12886 0.00000 0.00000 0.00007 0.00007 3.12893 D6 -0.00492 0.00000 0.00000 0.00008 0.00008 -0.00484 D7 0.00171 0.00000 0.00000 0.00003 0.00003 0.00174 D8 -3.13207 0.00000 0.00000 0.00004 0.00004 -3.13203 D9 3.12896 0.00000 0.00000 -0.00003 -0.00003 3.12893 D10 -0.00497 0.00000 0.00000 0.00013 0.00013 -0.00484 D11 0.00179 0.00000 0.00000 -0.00005 -0.00005 0.00174 D12 -3.13215 0.00000 0.00000 0.00012 0.00012 -3.13203 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000576 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-1.534250D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4708 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3334 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0811 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3717 -DE/DX = 0.0 ! ! A2 A(2,1,8) 124.1484 -DE/DX = 0.0 ! ! A3 A(3,1,8) 121.4753 -DE/DX = 0.0 ! ! A4 A(1,2,4) 114.3716 -DE/DX = 0.0 ! ! A5 A(1,2,5) 124.1492 -DE/DX = 0.0 ! ! A6 A(4,2,5) 121.4746 -DE/DX = 0.0 ! ! A7 A(2,5,6) 123.2582 -DE/DX = 0.0 ! ! A8 A(2,5,7) 123.4642 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2764 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.2572 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.4633 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2782 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 43.0089 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -136.2177 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) -136.2164 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) 44.5571 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 179.2705 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -0.2817 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 0.098 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) -179.4543 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) 179.2763 -DE/DX = 0.0 ! ! D10 D(1,2,5,7) -0.2849 -DE/DX = 0.0 ! ! D11 D(4,2,5,6) 0.1023 -DE/DX = 0.0 ! ! D12 D(4,2,5,7) -179.4589 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RPM6|ZDO|C4H6|NS2214|21-Mar-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.719479,0.543275,-0.152197|C,0.719469,0.543276 ,0.152191|H,-1.085471,1.470216,-0.602893|H,1.085454,1.470211,0.602925| C,1.53837,-0.477866,-0.102204|H,2.595796,-0.458035,0.117182|H,1.213111 ,-1.404594,-0.554137|C,-1.538362,-0.477885,0.10219|H,-2.595803,-0.4580 18,-0.117114|H,-1.213079,-1.404586,0.554155||Version=EM64W-G09RevD.01| State=1-A|HF=0.0464522|RMSD=5.966e-010|RMSF=4.743e-006|ZeroPoint=0.078 5315|Thermal=0.0834482|Dipole=-0.0000068,0.0561099,0.0000519|DipoleDer iv=0.0630459,0.0162494,0.0055834,-0.0051722,-0.1904985,0.0144305,0.010 0292,-0.0147404,-0.1286949,0.0630576,-0.0162498,0.0055851,0.0051711,-0 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D. BERNAL 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 Tue Mar 21 14:17:44 2017.