Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12784. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tk1414\3rd Year Labs\CompLabs\Ex 1\ButadieneMOs.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt freq pm6 integral=grid=ultrafine pop=full gfprint ------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1/1,3; 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 -1.95046 0.29412 0. H -2.65237 1.11539 0. C -2.32828 -0.98667 0. H -1.92254 -3.11125 0. C -1.4187 -2.13933 0. C -0.08513 -2.06969 0. H -3.39074 -1.25057 0. H -0.91909 0.61688 0. H 0.55047 -2.94333 0. H 0.46864 -1.14164 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 estimate D2E/DX2 ! ! R2 R(1,3) 1.3354 estimate D2E/DX2 ! ! R3 R(1,8) 1.0807 estimate D2E/DX2 ! ! R4 R(3,5) 1.4683 estimate D2E/DX2 ! ! R5 R(3,7) 1.0947 estimate D2E/DX2 ! ! R6 R(4,5) 1.0947 estimate D2E/DX2 ! ! R7 R(5,6) 1.3354 estimate D2E/DX2 ! ! R8 R(6,9) 1.0804 estimate D2E/DX2 ! ! R9 R(6,10) 1.0807 estimate D2E/DX2 ! ! A1 A(2,1,3) 123.0456 estimate D2E/DX2 ! ! A2 A(2,1,8) 113.142 estimate D2E/DX2 ! ! A3 A(3,1,8) 123.8124 estimate D2E/DX2 ! ! A4 A(1,3,5) 125.2874 estimate D2E/DX2 ! ! A5 A(1,3,7) 120.3845 estimate D2E/DX2 ! ! A6 A(5,3,7) 114.3282 estimate D2E/DX2 ! ! A7 A(3,5,4) 114.3206 estimate D2E/DX2 ! ! A8 A(3,5,6) 125.288 estimate D2E/DX2 ! ! A9 A(4,5,6) 120.3914 estimate D2E/DX2 ! ! A10 A(5,6,9) 123.0475 estimate D2E/DX2 ! ! A11 A(5,6,10) 123.8139 estimate D2E/DX2 ! ! A12 A(9,6,10) 113.1385 estimate D2E/DX2 ! ! D1 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,7) 0.0 estimate D2E/DX2 ! ! D3 D(8,1,3,5) 0.0 estimate D2E/DX2 ! ! D4 D(8,1,3,7) 180.0 estimate D2E/DX2 ! ! D5 D(1,3,5,4) 180.0 estimate D2E/DX2 ! ! D6 D(1,3,5,6) 0.0 estimate D2E/DX2 ! ! D7 D(7,3,5,4) 0.0 estimate D2E/DX2 ! ! D8 D(7,3,5,6) 180.0 estimate D2E/DX2 ! ! D9 D(3,5,6,9) 180.0 estimate D2E/DX2 ! ! D10 D(3,5,6,10) 0.0 estimate D2E/DX2 ! ! D11 D(4,5,6,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,5,6,10) 180.0 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 -1.950464 0.294118 0.000000 2 1 0 -2.652372 1.115392 0.000000 3 6 0 -2.328278 -0.986673 0.000000 4 1 0 -1.922538 -3.111245 0.000000 5 6 0 -1.418702 -2.139331 0.000000 6 6 0 -0.085128 -2.069689 0.000000 7 1 0 -3.390738 -1.250574 0.000000 8 1 0 -0.919088 0.616879 0.000000 9 1 0 0.550467 -2.943326 0.000000 10 1 0 0.468640 -1.141639 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080354 0.000000 3 C 1.335354 2.126902 0.000000 4 H 3.405478 4.289186 2.162968 0.000000 5 C 2.490872 3.480684 1.468315 1.094745 0.000000 6 C 3.011156 4.090902 2.490913 2.112088 1.335391 7 H 2.111981 2.478503 1.094744 2.370170 2.163057 8 H 1.080699 1.803549 2.134759 3.860806 2.801126 9 H 4.090929 5.170239 3.480756 2.478699 2.126978 10 H 2.813088 3.851611 2.801208 3.097915 2.134818 6 7 8 9 10 6 C 0.000000 7 H 3.405585 0.000000 8 H 2.813030 3.097811 0.000000 9 H 1.080381 4.289348 3.851578 0.000000 10 H 1.080711 3.860915 2.240128 1.803544 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531762 -1.498250 0.000000 2 1 0 -1.233670 -2.319524 0.000000 3 6 0 -0.909576 -0.217459 0.000000 4 1 0 -0.503836 1.907113 0.000000 5 6 0 0.000000 0.935199 0.000000 6 6 0 1.333574 0.865557 0.000000 7 1 0 -1.972036 0.046442 0.000000 8 1 0 0.499614 -1.821011 0.000000 9 1 0 1.969169 1.739194 0.000000 10 1 0 1.887342 -0.062493 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6996479 5.8650502 4.5701432 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.004884383969 -2.831282403386 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.331298219133 -4.383265390723 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -1.718849459408 -0.410938205369 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -0.952112121352 3.603921051557 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 0.000000000000 1.767269800776 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 15 - 18 2.520089642628 1.635665583253 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -3.726607904329 0.087762339263 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.944133817802 -3.441212230293 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 3.721190065215 3.286600295620 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 3.566559566293 -0.118094717072 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.7005491464 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess 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 of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=2.45D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469142346022E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 1.0036 ********************************************************************** 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 -- -1.03442 -0.94032 -0.80965 -0.67668 -0.62059 Alpha occ. eigenvalues -- -0.55080 -0.52087 -0.45602 -0.43940 -0.43740 Alpha occ. eigenvalues -- -0.35166 Alpha virt. eigenvalues -- 0.01102 0.07395 0.16138 0.18987 0.21340 Alpha virt. eigenvalues -- 0.21557 0.21591 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03442 -0.94032 -0.80965 -0.67668 -0.62059 1 1 C 1S 0.37198 -0.47541 0.36562 -0.23635 0.05425 2 1PX -0.01478 0.07048 0.05377 -0.17501 -0.33400 3 1PY 0.15473 -0.08141 -0.15792 0.31023 -0.19967 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.12406 -0.21221 0.21790 -0.19468 0.26271 6 3 C 1S 0.50463 -0.32696 -0.29124 0.30673 -0.01058 7 1PX 0.11096 0.05349 0.05412 -0.21171 -0.43073 8 1PY -0.01483 0.24183 -0.32544 -0.04382 -0.05117 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.17933 0.14405 -0.20638 -0.26391 0.26160 11 5 C 1S 0.50454 0.32711 -0.29123 -0.30672 -0.01051 12 1PX 0.04016 0.22274 0.32912 0.00661 -0.05037 13 1PY -0.10450 0.10821 0.02303 -0.21602 0.43083 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.37185 0.47550 0.36565 0.23634 0.05423 16 1PX -0.15389 -0.09561 0.16609 0.34241 0.11645 17 1PY -0.02161 0.04960 -0.01558 -0.09802 0.37123 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.17936 -0.14400 -0.20636 0.26396 0.26157 20 8 H 1S 0.15113 -0.16814 0.23398 -0.26252 -0.14132 21 9 H 1S 0.12400 0.21222 0.21791 0.19470 0.26265 22 10 H 1S 0.15108 0.16818 0.23400 0.26249 -0.14132 6 7 8 9 10 O O O O O Eigenvalues -- -0.55080 -0.52087 -0.45602 -0.43940 -0.43740 1 1 C 1S -0.01537 0.04078 -0.03631 0.00190 0.00000 2 1PX -0.27708 0.33448 0.37675 0.29784 0.00000 3 1PY 0.36966 0.36788 -0.15621 0.18300 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43717 5 2 H 1S -0.08488 -0.33749 -0.11962 -0.27502 0.00000 6 3 C 1S 0.01048 0.04936 0.08355 -0.05112 0.00000 7 1PX 0.06170 0.23485 -0.27765 -0.37890 0.00000 8 1PY -0.42684 -0.16760 0.22480 -0.23844 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.55582 10 4 H 1S -0.11682 0.16714 -0.31684 0.23580 0.00000 11 5 C 1S 0.01050 -0.04937 -0.08355 -0.05109 0.00000 12 1PX 0.42955 -0.21754 0.28318 0.14373 0.00000 13 1PY 0.03921 0.18949 -0.21768 0.42401 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.55577 15 6 C 1S -0.01536 -0.04077 0.03631 0.00190 0.00000 16 1PX -0.42404 0.27996 -0.23952 -0.10869 0.00000 17 1PY 0.18349 0.41094 0.33003 -0.33229 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.43711 19 7 H 1S -0.11676 -0.16714 0.31691 0.23574 0.00000 20 8 H 1S -0.28166 0.15353 0.28825 0.20857 0.00000 21 9 H 1S -0.08494 0.33752 0.11957 -0.27504 0.00000 22 10 H 1S -0.28166 -0.15360 -0.28819 0.20862 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35166 0.01102 0.07395 0.16138 0.18987 1 1 C 1S 0.00000 0.00000 0.00000 -0.01003 -0.09278 2 1PX 0.00000 0.00000 0.00000 0.09259 0.23849 3 1PY 0.00000 0.00000 0.00000 0.10694 -0.21732 4 1PZ -0.56533 0.55578 -0.42472 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.22254 0.08042 6 3 C 1S 0.00000 0.00000 0.00000 0.27640 -0.02235 7 1PX 0.00000 0.00000 0.00000 0.38152 0.30669 8 1PY 0.00000 0.00000 0.00000 0.44331 -0.26155 9 1PZ -0.42467 -0.43712 0.56537 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 -0.05697 0.39921 11 5 C 1S 0.00000 0.00000 0.00000 -0.27637 -0.02234 12 1PX 0.00000 0.00000 0.00000 0.34236 0.32576 13 1PY 0.00000 0.00000 0.00000 0.47423 -0.23729 14 1PZ 0.42473 -0.43716 -0.56534 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.01006 -0.09280 16 1PX 0.00000 0.00000 0.00000 0.08243 0.26686 17 1PY 0.00000 0.00000 0.00000 0.11496 -0.18137 18 1PZ 0.56538 0.55581 0.42469 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.05684 0.39933 20 8 H 1S 0.00000 0.00000 0.00000 -0.09289 -0.24182 21 9 H 1S 0.00000 0.00000 0.00000 -0.22258 0.08036 22 10 H 1S 0.00000 0.00000 0.00000 0.09295 -0.24176 16 17 18 19 20 V V V V V Eigenvalues -- 0.21340 0.21557 0.21591 0.23005 0.23271 1 1 C 1S -0.13049 0.16580 0.11979 0.42466 0.19075 2 1PX -0.16961 -0.23628 0.20856 0.10541 -0.29135 3 1PY -0.07757 0.39402 0.40871 -0.14942 -0.24863 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.06412 -0.00227 0.33797 -0.32347 -0.46001 6 3 C 1S 0.34870 -0.29723 -0.25959 -0.01791 0.04144 7 1PX -0.17761 -0.15283 -0.02930 -0.08691 0.25200 8 1PY 0.13201 0.31716 0.22829 0.11756 0.10482 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.45348 -0.01809 0.10097 -0.07524 -0.15885 11 5 C 1S -0.34949 0.29980 -0.25573 -0.01767 -0.04000 12 1PX 0.16907 0.34624 -0.22603 -0.13462 0.04357 13 1PY -0.14218 -0.07458 -0.02484 0.05688 0.27073 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.13095 -0.16710 0.11782 0.42492 -0.19089 16 1PX -0.03693 0.44148 -0.34470 0.17022 -0.17310 17 1PY -0.18389 -0.13539 -0.29870 -0.06736 -0.34267 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S -0.45309 0.01701 0.10248 -0.07527 0.15713 20 8 H 1S 0.25956 0.21542 -0.18193 -0.39227 0.05546 21 9 H 1S 0.06500 -0.00080 0.33781 -0.32413 0.46071 22 10 H 1S -0.26022 -0.21361 -0.18327 -0.39230 -0.05683 21 22 V V Eigenvalues -- 0.23402 0.24474 1 1 C 1S 0.14753 -0.36585 2 1PX -0.32942 -0.17996 3 1PY 0.07730 0.03754 4 1PZ 0.00000 0.00000 5 2 H 1S -0.24562 0.15241 6 3 C 1S -0.30086 -0.02278 7 1PX 0.22300 0.23616 8 1PY 0.13599 -0.18661 9 1PZ 0.00000 0.00000 10 4 H 1S 0.33448 -0.21746 11 5 C 1S -0.30092 0.02287 12 1PX -0.08015 -0.23636 13 1PY -0.24718 0.18634 14 1PZ 0.00000 0.00000 15 6 C 1S 0.14663 0.36571 16 1PX -0.15244 0.07837 17 1PY 0.30073 -0.16632 18 1PZ 0.00000 0.00000 19 7 H 1S 0.33533 0.21738 20 8 H 1S 0.18435 0.41333 21 9 H 1S -0.24348 -0.15231 22 10 H 1S 0.18395 -0.41325 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.01737 1.13912 3 1PY -0.06058 0.02431 1.04299 4 1PZ 0.00000 0.00000 0.00000 1.02144 5 2 H 1S 0.55665 -0.55018 -0.59594 0.00000 0.85174 6 3 C 1S 0.32466 -0.13290 0.49517 0.00000 -0.01490 7 1PX 0.16059 0.05990 0.21566 0.00000 -0.00963 8 1PY -0.48156 0.20082 -0.54431 0.00000 0.00500 9 1PZ 0.00000 0.00000 0.00000 0.96614 0.00000 10 4 H 1S 0.03979 -0.01130 0.05092 0.00000 -0.01326 11 5 C 1S -0.00325 -0.01799 -0.01241 0.00000 0.05297 12 1PX -0.00080 0.01237 0.01808 0.00000 -0.04307 13 1PY 0.01673 0.00223 0.02829 0.00000 -0.06704 14 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 15 6 C 1S -0.01941 -0.01387 -0.00487 0.00000 0.00667 16 1PX 0.00151 -0.01165 0.00896 0.00000 0.00275 17 1PY 0.01462 0.01625 -0.00562 0.00000 -0.00470 18 1PZ 0.00000 0.00000 0.00000 -0.25706 0.00000 19 7 H 1S -0.00909 0.01720 -0.01858 0.00000 -0.02249 20 8 H 1S 0.55321 0.78351 -0.21519 0.00000 -0.00071 21 9 H 1S 0.00667 0.00521 -0.00158 0.00000 0.00712 22 10 H 1S 0.00204 0.00738 0.00990 0.00000 -0.00268 6 7 8 9 10 6 3 C 1S 1.10541 7 1PX -0.05845 1.05613 8 1PY 0.02711 -0.02554 0.97362 9 1PZ 0.00000 0.00000 0.00000 0.97856 10 4 H 1S -0.02343 -0.01940 -0.01616 0.00000 0.86232 11 5 C 1S 0.26362 0.31759 0.35513 0.00000 0.56169 12 1PX -0.27155 -0.20638 -0.33810 0.00000 -0.37185 13 1PY -0.39148 -0.39540 -0.38177 0.00000 0.71571 14 1PZ 0.00000 0.00000 0.00000 0.25706 0.00000 15 6 C 1S -0.00326 -0.01646 -0.00311 0.00000 -0.00910 16 1PX 0.00789 0.02284 0.02058 0.00000 0.02208 17 1PY 0.02038 0.00474 0.01782 0.00000 -0.01241 18 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 19 7 H 1S 0.56169 -0.78257 0.19521 0.00000 -0.01268 20 8 H 1S 0.00424 -0.00699 0.01848 0.00000 0.00664 21 9 H 1S 0.05297 0.05518 0.05748 0.00000 -0.02250 22 10 H 1S -0.02033 -0.01751 -0.02111 0.00000 0.08903 11 12 13 14 15 11 5 C 1S 1.10542 12 1PX -0.03994 0.98962 13 1PY 0.05055 -0.04144 1.04011 14 1PZ 0.00000 0.00000 0.00000 0.97856 15 6 C 1S 0.32466 0.50569 -0.04420 0.00000 1.12019 16 1PX -0.51250 -0.60583 0.05648 0.00000 0.06296 17 1PY 0.01412 0.04166 0.12142 0.00000 -0.00280 18 1PZ 0.00000 0.00000 0.00000 0.96614 0.00000 19 7 H 1S -0.02344 0.01122 0.02263 0.00000 0.03979 20 8 H 1S -0.02033 0.01646 0.02194 0.00000 0.00204 21 9 H 1S -0.01491 -0.00710 0.00821 0.00000 0.55665 22 10 H 1S 0.00423 -0.01961 0.00250 0.00000 0.55321 16 17 18 19 20 16 1PX 1.03718 17 1PY -0.00005 1.14493 18 1PZ 0.00000 0.00000 1.02144 19 7 H 1S -0.05215 -0.00085 0.00000 0.86232 20 8 H 1S -0.00792 -0.00948 0.00000 0.08903 0.84848 21 9 H 1S 0.45168 0.67368 0.00000 -0.01326 -0.00268 22 10 H 1S 0.39148 -0.71200 0.00000 0.00664 0.03311 21 22 21 9 H 1S 0.85174 22 10 H 1S -0.00071 0.84848 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.00000 1.13912 3 1PY 0.00000 0.00000 1.04299 4 1PZ 0.00000 0.00000 0.00000 1.02144 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85174 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 1.10541 7 1PX 0.00000 1.05613 8 1PY 0.00000 0.00000 0.97362 9 1PZ 0.00000 0.00000 0.00000 0.97856 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86232 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 1.10542 12 1PX 0.00000 0.98962 13 1PY 0.00000 0.00000 1.04011 14 1PZ 0.00000 0.00000 0.00000 0.97856 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.12019 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 1PX 1.03718 17 1PY 0.00000 1.14493 18 1PZ 0.00000 0.00000 1.02144 19 7 H 1S 0.00000 0.00000 0.00000 0.86232 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84848 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 0.85174 22 10 H 1S 0.00000 0.84848 Gross orbital populations: 1 1 1 C 1S 1.12018 2 1PX 1.13912 3 1PY 1.04299 4 1PZ 1.02144 5 2 H 1S 0.85174 6 3 C 1S 1.10541 7 1PX 1.05613 8 1PY 0.97362 9 1PZ 0.97856 10 4 H 1S 0.86232 11 5 C 1S 1.10542 12 1PX 0.98962 13 1PY 1.04011 14 1PZ 0.97856 15 6 C 1S 1.12019 16 1PX 1.03718 17 1PY 1.14493 18 1PZ 1.02144 19 7 H 1S 0.86232 20 8 H 1S 0.84848 21 9 H 1S 0.85174 22 10 H 1S 0.84848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323739 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851740 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113723 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862325 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.113708 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.323736 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.862324 0.000000 0.000000 0.000000 8 H 0.000000 0.848483 0.000000 0.000000 9 H 0.000000 0.000000 0.851738 0.000000 10 H 0.000000 0.000000 0.000000 0.848484 Mulliken charges: 1 1 C -0.323739 2 H 0.148260 3 C -0.113723 4 H 0.137675 5 C -0.113708 6 C -0.323736 7 H 0.137676 8 H 0.151517 9 H 0.148262 10 H 0.151516 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023963 3 C 0.023953 5 C 0.023967 6 C -0.023958 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0571 Y= 0.0450 Z= 0.0000 Tot= 0.0727 N-N= 7.070054914645D+01 E-N=-1.145167463019D+02 KE=-1.311490590395D+01 Symmetry A' KE=-1.164024567778D+01 Symmetry A" KE=-1.474660226164D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034420 -1.014426 2 O -0.940318 -0.917994 3 O -0.809655 -0.795587 4 O -0.676685 -0.666229 5 O -0.620588 -0.584010 6 O -0.550801 -0.482128 7 O -0.520871 -0.489631 8 O -0.456019 -0.443494 9 O -0.439395 -0.426624 10 O -0.437397 -0.402445 11 O -0.351659 -0.334886 12 V 0.011023 -0.246713 13 V 0.073955 -0.204915 14 V 0.161375 -0.165053 15 V 0.189874 -0.192072 16 V 0.213396 -0.227234 17 V 0.215567 -0.130071 18 V 0.215915 -0.165460 19 V 0.230050 -0.221632 20 V 0.232713 -0.178863 21 V 0.234016 -0.179245 22 V 0.244736 -0.191838 Total kinetic energy from orbitals=-1.311490590395D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000035114 -0.000073440 0.000000000 2 1 -0.000001961 -0.000004783 0.000000000 3 6 -0.000041313 0.000060171 0.000000000 4 1 0.000046478 0.000067568 0.000000000 5 6 0.000085739 -0.000052465 0.000000000 6 6 -0.000122177 -0.000028754 0.000000000 7 1 0.000077723 0.000012508 0.000000000 8 1 0.000011351 0.000005796 0.000000000 9 1 -0.000019695 0.000008359 0.000000000 10 1 -0.000001032 0.000005040 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122177 RMS 0.000041396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143510 RMS 0.000035483 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 --- 0.01185 0.02112 0.02113 0.02943 0.02943 Eigenvalues --- 0.02944 0.02944 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34270 0.34270 0.35909 0.35910 0.35943 Eigenvalues --- 0.35948 0.35952 0.58250 0.58259 RFO step: Lambda=-9.33226791D-08 EMin= 1.18507913D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016818 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.89D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04157 0.00000 0.00000 -0.00001 -0.00001 2.04157 R2 2.52345 -0.00008 0.00000 -0.00013 -0.00013 2.52332 R3 2.04223 0.00001 0.00000 0.00003 0.00003 2.04226 R4 2.77471 -0.00001 0.00000 -0.00002 -0.00002 2.77470 R5 2.06877 -0.00008 0.00000 -0.00023 -0.00023 2.06854 R6 2.06877 -0.00008 0.00000 -0.00024 -0.00024 2.06853 R7 2.52352 -0.00014 0.00000 -0.00025 -0.00025 2.52328 R8 2.04162 -0.00002 0.00000 -0.00005 -0.00005 2.04157 R9 2.04225 0.00000 0.00000 0.00001 0.00001 2.04226 A1 2.14755 -0.00001 0.00000 -0.00005 -0.00005 2.14750 A2 1.97470 0.00000 0.00000 0.00001 0.00001 1.97471 A3 2.16093 0.00001 0.00000 0.00004 0.00004 2.16097 A4 2.18668 0.00002 0.00000 0.00009 0.00009 2.18677 A5 2.10111 0.00000 0.00000 0.00000 0.00000 2.10110 A6 1.99540 -0.00002 0.00000 -0.00009 -0.00009 1.99531 A7 1.99527 0.00000 0.00000 0.00003 0.00003 1.99530 A8 2.18669 0.00002 0.00000 0.00008 0.00008 2.18676 A9 2.10123 -0.00002 0.00000 -0.00010 -0.00010 2.10112 A10 2.14758 -0.00001 0.00000 -0.00008 -0.00008 2.14751 A11 2.16096 0.00000 0.00000 0.00002 0.00002 2.16098 A12 1.97464 0.00001 0.00000 0.00006 0.00006 1.97470 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000417 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-4.666134D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3354 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.0807 -DE/DX = 0.0 ! ! R4 R(3,5) 1.4683 -DE/DX = 0.0 ! ! R5 R(3,7) 1.0947 -DE/DX = -0.0001 ! ! R6 R(4,5) 1.0947 -DE/DX = -0.0001 ! ! R7 R(5,6) 1.3354 -DE/DX = -0.0001 ! ! R8 R(6,9) 1.0804 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.0456 -DE/DX = 0.0 ! ! A2 A(2,1,8) 113.142 -DE/DX = 0.0 ! ! A3 A(3,1,8) 123.8124 -DE/DX = 0.0 ! ! A4 A(1,3,5) 125.2874 -DE/DX = 0.0 ! ! A5 A(1,3,7) 120.3845 -DE/DX = 0.0 ! ! A6 A(5,3,7) 114.3282 -DE/DX = 0.0 ! ! A7 A(3,5,4) 114.3206 -DE/DX = 0.0 ! ! A8 A(3,5,6) 125.288 -DE/DX = 0.0 ! ! A9 A(4,5,6) 120.3914 -DE/DX = 0.0 ! ! A10 A(5,6,9) 123.0475 -DE/DX = 0.0 ! ! A11 A(5,6,10) 123.8139 -DE/DX = 0.0 ! ! A12 A(9,6,10) 113.1385 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 0.0 -DE/DX = 0.0 ! ! D3 D(8,1,3,5) 0.0 -DE/DX = 0.0 ! ! D4 D(8,1,3,7) 180.0 -DE/DX = 0.0 ! ! D5 D(1,3,5,4) 180.0 -DE/DX = 0.0 ! ! D6 D(1,3,5,6) 0.0 -DE/DX = 0.0 ! ! D7 D(7,3,5,4) 0.0 -DE/DX = 0.0 ! ! D8 D(7,3,5,6) 180.0 -DE/DX = 0.0 ! ! D9 D(3,5,6,9) 180.0 -DE/DX = 0.0 ! ! D10 D(3,5,6,10) 0.0 -DE/DX = 0.0 ! ! D11 D(4,5,6,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,5,6,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950464 0.294118 0.000000 2 1 0 -2.652372 1.115392 0.000000 3 6 0 -2.328278 -0.986673 0.000000 4 1 0 -1.922538 -3.111245 0.000000 5 6 0 -1.418702 -2.139331 0.000000 6 6 0 -0.085128 -2.069689 0.000000 7 1 0 -3.390738 -1.250574 0.000000 8 1 0 -0.919088 0.616879 0.000000 9 1 0 0.550467 -2.943326 0.000000 10 1 0 0.468640 -1.141639 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080354 0.000000 3 C 1.335354 2.126902 0.000000 4 H 3.405478 4.289186 2.162968 0.000000 5 C 2.490872 3.480684 1.468315 1.094745 0.000000 6 C 3.011156 4.090902 2.490913 2.112088 1.335391 7 H 2.111981 2.478503 1.094744 2.370170 2.163057 8 H 1.080699 1.803549 2.134759 3.860806 2.801126 9 H 4.090929 5.170239 3.480756 2.478699 2.126978 10 H 2.813088 3.851611 2.801208 3.097915 2.134818 6 7 8 9 10 6 C 0.000000 7 H 3.405585 0.000000 8 H 2.813030 3.097811 0.000000 9 H 1.080381 4.289348 3.851578 0.000000 10 H 1.080711 3.860915 2.240128 1.803544 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531762 -1.498250 0.000000 2 1 0 -1.233670 -2.319524 0.000000 3 6 0 -0.909576 -0.217459 0.000000 4 1 0 -0.503836 1.907113 0.000000 5 6 0 0.000000 0.935199 0.000000 6 6 0 1.333574 0.865557 0.000000 7 1 0 -1.972036 0.046442 0.000000 8 1 0 0.499614 -1.821011 0.000000 9 1 0 1.969169 1.739194 0.000000 10 1 0 1.887342 -0.062493 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6996479 5.8650502 4.5701432 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C4H6|TK1414|24-Nov-2016|0| |# opt freq pm6 integral=grid=ultrafine pop=full gfprint||Title Card R equired||0,1|C,-1.95046438,0.29411764,0.|H,-2.65237238,1.11539164,0.|C ,-2.32827838,-0.98667336,0.|H,-1.92253838,-3.11124536,0.|C,-1.41870238 ,-2.13933136,0.|C,-0.08512838,-2.06968936,0.|H,-3.39073838,-1.25057436 ,0.|H,-0.91908838,0.61687864,0.|H,0.55046662,-2.94332636,0.|H,0.468639 62,-1.14163936,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=0.0469142|RM SD=2.373e-009|RMSF=4.140e-005|Dipole=-0.0224623,-0.0177225,0.|PG=CS [S G(C4H6)]||@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) 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 Fri Nov 25 16:46:09 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: "\\icnas4.cc.ic.ac.uk\tk1414\3rd Year Labs\CompLabs\Ex 1\ButadieneMOs.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.95046438,0.29411764,0. H,0,-2.65237238,1.11539164,0. C,0,-2.32827838,-0.98667336,0. H,0,-1.92253838,-3.11124536,0. C,0,-1.41870238,-2.13933136,0. C,0,-0.08512838,-2.06968936,0. H,0,-3.39073838,-1.25057436,0. H,0,-0.91908838,0.61687864,0. H,0,0.55046662,-2.94332636,0. H,0,0.46863962,-1.14163936,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3354 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0807 calculate D2E/DX2 analytically ! ! R4 R(3,5) 1.4683 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.0947 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0947 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3354 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.0804 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.0456 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 113.142 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 123.8124 calculate D2E/DX2 analytically ! ! A4 A(1,3,5) 125.2874 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 120.3845 calculate D2E/DX2 analytically ! ! A6 A(5,3,7) 114.3282 calculate D2E/DX2 analytically ! ! A7 A(3,5,4) 114.3206 calculate D2E/DX2 analytically ! ! A8 A(3,5,6) 125.288 calculate D2E/DX2 analytically ! ! A9 A(4,5,6) 120.3914 calculate D2E/DX2 analytically ! ! A10 A(5,6,9) 123.0475 calculate D2E/DX2 analytically ! ! A11 A(5,6,10) 123.8139 calculate D2E/DX2 analytically ! ! A12 A(9,6,10) 113.1385 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 0.0 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,7) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,3,5,4) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,3,5,6) 0.0 calculate D2E/DX2 analytically ! ! D7 D(7,3,5,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(7,3,5,6) 180.0 calculate D2E/DX2 analytically ! ! D9 D(3,5,6,9) 180.0 calculate D2E/DX2 analytically ! ! D10 D(3,5,6,10) 0.0 calculate D2E/DX2 analytically ! ! D11 D(4,5,6,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(4,5,6,10) 180.0 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 -1.950464 0.294118 0.000000 2 1 0 -2.652372 1.115392 0.000000 3 6 0 -2.328278 -0.986673 0.000000 4 1 0 -1.922538 -3.111245 0.000000 5 6 0 -1.418702 -2.139331 0.000000 6 6 0 -0.085128 -2.069689 0.000000 7 1 0 -3.390738 -1.250574 0.000000 8 1 0 -0.919088 0.616879 0.000000 9 1 0 0.550467 -2.943326 0.000000 10 1 0 0.468640 -1.141639 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080354 0.000000 3 C 1.335354 2.126902 0.000000 4 H 3.405478 4.289186 2.162968 0.000000 5 C 2.490872 3.480684 1.468315 1.094745 0.000000 6 C 3.011156 4.090902 2.490913 2.112088 1.335391 7 H 2.111981 2.478503 1.094744 2.370170 2.163057 8 H 1.080699 1.803549 2.134759 3.860806 2.801126 9 H 4.090929 5.170239 3.480756 2.478699 2.126978 10 H 2.813088 3.851611 2.801208 3.097915 2.134818 6 7 8 9 10 6 C 0.000000 7 H 3.405585 0.000000 8 H 2.813030 3.097811 0.000000 9 H 1.080381 4.289348 3.851578 0.000000 10 H 1.080711 3.860915 2.240128 1.803544 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531762 -1.498250 0.000000 2 1 0 -1.233670 -2.319524 0.000000 3 6 0 -0.909576 -0.217459 0.000000 4 1 0 -0.503836 1.907113 0.000000 5 6 0 0.000000 0.935199 0.000000 6 6 0 1.333574 0.865557 0.000000 7 1 0 -1.972036 0.046442 0.000000 8 1 0 0.499614 -1.821011 0.000000 9 1 0 1.969169 1.739194 0.000000 10 1 0 1.887342 -0.062493 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6996479 5.8650502 4.5701432 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.004884383969 -2.831282403386 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.331298219133 -4.383265390723 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -1.718849459408 -0.410938205369 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -0.952112121352 3.603921051557 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 0.000000000000 1.767269800776 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 15 - 18 2.520089642628 1.635665583253 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -3.726607904329 0.087762339263 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.944133817802 -3.441212230293 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 3.721190065215 3.286600295620 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 3.566559566293 -0.118094717072 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.7005491464 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tk1414\3rd Year Labs\CompLabs\Ex 1\ButadieneMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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) = 0.469142346021E-01 A.U. after 2 cycles NFock= 1 Conv=0.63D-09 -V/T= 1.0036 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=871930. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.70D-01 Max=2.75D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.67D-02 Max=3.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=1.19D-02 Max=7.61D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=1.89D-03 Max=7.12D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=2.16D-04 Max=8.52D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.90D-05 Max=7.66D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=2.11D-06 Max=8.19D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 10 RMS=2.95D-07 Max=9.26D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 2 RMS=3.57D-08 Max=1.09D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=3.58D-09 Max=1.22D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.80 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 -- -1.03442 -0.94032 -0.80965 -0.67668 -0.62059 Alpha occ. eigenvalues -- -0.55080 -0.52087 -0.45602 -0.43940 -0.43740 Alpha occ. eigenvalues -- -0.35166 Alpha virt. eigenvalues -- 0.01102 0.07395 0.16138 0.18987 0.21340 Alpha virt. eigenvalues -- 0.21557 0.21591 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03442 -0.94032 -0.80965 -0.67668 -0.62059 1 1 C 1S 0.37198 -0.47541 0.36562 -0.23635 0.05425 2 1PX -0.01478 0.07048 0.05377 -0.17501 -0.33400 3 1PY 0.15473 -0.08141 -0.15792 0.31023 -0.19967 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.12406 -0.21221 0.21790 -0.19468 0.26271 6 3 C 1S 0.50463 -0.32696 -0.29124 0.30673 -0.01058 7 1PX 0.11096 0.05349 0.05412 -0.21171 -0.43073 8 1PY -0.01483 0.24183 -0.32544 -0.04382 -0.05117 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.17933 0.14405 -0.20638 -0.26391 0.26160 11 5 C 1S 0.50454 0.32711 -0.29123 -0.30672 -0.01051 12 1PX 0.04016 0.22274 0.32912 0.00661 -0.05037 13 1PY -0.10450 0.10821 0.02303 -0.21602 0.43083 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.37185 0.47550 0.36565 0.23634 0.05423 16 1PX -0.15389 -0.09561 0.16609 0.34241 0.11645 17 1PY -0.02161 0.04960 -0.01558 -0.09802 0.37123 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.17936 -0.14400 -0.20636 0.26396 0.26157 20 8 H 1S 0.15113 -0.16814 0.23398 -0.26252 -0.14132 21 9 H 1S 0.12400 0.21222 0.21791 0.19470 0.26265 22 10 H 1S 0.15108 0.16818 0.23400 0.26249 -0.14132 6 7 8 9 10 O O O O O Eigenvalues -- -0.55080 -0.52087 -0.45602 -0.43940 -0.43740 1 1 C 1S -0.01537 0.04078 -0.03631 0.00190 0.00000 2 1PX -0.27708 0.33448 0.37675 0.29784 0.00000 3 1PY 0.36966 0.36788 -0.15621 0.18300 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43717 5 2 H 1S -0.08488 -0.33749 -0.11962 -0.27502 0.00000 6 3 C 1S 0.01048 0.04936 0.08355 -0.05112 0.00000 7 1PX 0.06170 0.23485 -0.27765 -0.37890 0.00000 8 1PY -0.42684 -0.16760 0.22480 -0.23844 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.55582 10 4 H 1S -0.11682 0.16714 -0.31684 0.23580 0.00000 11 5 C 1S 0.01050 -0.04937 -0.08355 -0.05109 0.00000 12 1PX 0.42955 -0.21754 0.28318 0.14373 0.00000 13 1PY 0.03921 0.18949 -0.21768 0.42401 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.55577 15 6 C 1S -0.01536 -0.04077 0.03631 0.00190 0.00000 16 1PX -0.42404 0.27996 -0.23952 -0.10869 0.00000 17 1PY 0.18349 0.41094 0.33003 -0.33229 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.43711 19 7 H 1S -0.11676 -0.16714 0.31691 0.23574 0.00000 20 8 H 1S -0.28166 0.15353 0.28825 0.20857 0.00000 21 9 H 1S -0.08494 0.33752 0.11957 -0.27504 0.00000 22 10 H 1S -0.28166 -0.15360 -0.28819 0.20862 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35166 0.01102 0.07395 0.16138 0.18987 1 1 C 1S 0.00000 0.00000 0.00000 -0.01003 -0.09278 2 1PX 0.00000 0.00000 0.00000 0.09259 0.23849 3 1PY 0.00000 0.00000 0.00000 0.10694 -0.21732 4 1PZ -0.56533 0.55578 -0.42472 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.22254 0.08042 6 3 C 1S 0.00000 0.00000 0.00000 0.27640 -0.02235 7 1PX 0.00000 0.00000 0.00000 0.38152 0.30669 8 1PY 0.00000 0.00000 0.00000 0.44331 -0.26155 9 1PZ -0.42467 -0.43712 0.56537 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 -0.05697 0.39921 11 5 C 1S 0.00000 0.00000 0.00000 -0.27637 -0.02234 12 1PX 0.00000 0.00000 0.00000 0.34236 0.32576 13 1PY 0.00000 0.00000 0.00000 0.47423 -0.23729 14 1PZ 0.42473 -0.43716 -0.56534 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.01006 -0.09280 16 1PX 0.00000 0.00000 0.00000 0.08243 0.26686 17 1PY 0.00000 0.00000 0.00000 0.11496 -0.18137 18 1PZ 0.56538 0.55581 0.42469 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.05684 0.39933 20 8 H 1S 0.00000 0.00000 0.00000 -0.09289 -0.24182 21 9 H 1S 0.00000 0.00000 0.00000 -0.22258 0.08036 22 10 H 1S 0.00000 0.00000 0.00000 0.09295 -0.24176 16 17 18 19 20 V V V V V Eigenvalues -- 0.21340 0.21557 0.21591 0.23005 0.23271 1 1 C 1S -0.13049 0.16580 0.11979 0.42466 0.19075 2 1PX -0.16961 -0.23628 0.20856 0.10541 -0.29135 3 1PY -0.07757 0.39402 0.40871 -0.14942 -0.24863 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.06412 -0.00227 0.33797 -0.32347 -0.46001 6 3 C 1S 0.34870 -0.29723 -0.25959 -0.01791 0.04144 7 1PX -0.17761 -0.15283 -0.02930 -0.08691 0.25200 8 1PY 0.13201 0.31716 0.22829 0.11756 0.10482 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.45348 -0.01809 0.10097 -0.07524 -0.15885 11 5 C 1S -0.34949 0.29980 -0.25573 -0.01767 -0.04000 12 1PX 0.16907 0.34624 -0.22603 -0.13462 0.04357 13 1PY -0.14218 -0.07458 -0.02484 0.05688 0.27073 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.13095 -0.16710 0.11782 0.42492 -0.19089 16 1PX -0.03693 0.44148 -0.34470 0.17022 -0.17310 17 1PY -0.18389 -0.13539 -0.29870 -0.06736 -0.34267 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S -0.45309 0.01701 0.10248 -0.07527 0.15713 20 8 H 1S 0.25956 0.21542 -0.18193 -0.39227 0.05546 21 9 H 1S 0.06500 -0.00080 0.33781 -0.32413 0.46071 22 10 H 1S -0.26022 -0.21361 -0.18327 -0.39230 -0.05683 21 22 V V Eigenvalues -- 0.23402 0.24474 1 1 C 1S 0.14753 -0.36585 2 1PX -0.32942 -0.17996 3 1PY 0.07730 0.03754 4 1PZ 0.00000 0.00000 5 2 H 1S -0.24562 0.15241 6 3 C 1S -0.30086 -0.02278 7 1PX 0.22300 0.23616 8 1PY 0.13599 -0.18661 9 1PZ 0.00000 0.00000 10 4 H 1S 0.33448 -0.21746 11 5 C 1S -0.30092 0.02287 12 1PX -0.08015 -0.23636 13 1PY -0.24718 0.18634 14 1PZ 0.00000 0.00000 15 6 C 1S 0.14663 0.36570 16 1PX -0.15244 0.07837 17 1PY 0.30073 -0.16632 18 1PZ 0.00000 0.00000 19 7 H 1S 0.33533 0.21738 20 8 H 1S 0.18435 0.41333 21 9 H 1S -0.24348 -0.15231 22 10 H 1S 0.18395 -0.41325 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.01737 1.13912 3 1PY -0.06058 0.02431 1.04299 4 1PZ 0.00000 0.00000 0.00000 1.02144 5 2 H 1S 0.55665 -0.55018 -0.59594 0.00000 0.85174 6 3 C 1S 0.32466 -0.13290 0.49517 0.00000 -0.01490 7 1PX 0.16059 0.05990 0.21566 0.00000 -0.00963 8 1PY -0.48156 0.20082 -0.54431 0.00000 0.00500 9 1PZ 0.00000 0.00000 0.00000 0.96614 0.00000 10 4 H 1S 0.03979 -0.01130 0.05092 0.00000 -0.01326 11 5 C 1S -0.00325 -0.01799 -0.01241 0.00000 0.05297 12 1PX -0.00080 0.01237 0.01808 0.00000 -0.04307 13 1PY 0.01673 0.00223 0.02829 0.00000 -0.06704 14 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 15 6 C 1S -0.01941 -0.01387 -0.00487 0.00000 0.00667 16 1PX 0.00151 -0.01165 0.00896 0.00000 0.00275 17 1PY 0.01462 0.01625 -0.00562 0.00000 -0.00470 18 1PZ 0.00000 0.00000 0.00000 -0.25706 0.00000 19 7 H 1S -0.00909 0.01720 -0.01858 0.00000 -0.02249 20 8 H 1S 0.55321 0.78351 -0.21519 0.00000 -0.00071 21 9 H 1S 0.00667 0.00521 -0.00158 0.00000 0.00712 22 10 H 1S 0.00204 0.00738 0.00990 0.00000 -0.00268 6 7 8 9 10 6 3 C 1S 1.10541 7 1PX -0.05845 1.05613 8 1PY 0.02711 -0.02554 0.97362 9 1PZ 0.00000 0.00000 0.00000 0.97856 10 4 H 1S -0.02343 -0.01940 -0.01616 0.00000 0.86232 11 5 C 1S 0.26362 0.31759 0.35513 0.00000 0.56169 12 1PX -0.27155 -0.20638 -0.33810 0.00000 -0.37185 13 1PY -0.39148 -0.39540 -0.38177 0.00000 0.71571 14 1PZ 0.00000 0.00000 0.00000 0.25706 0.00000 15 6 C 1S -0.00326 -0.01646 -0.00311 0.00000 -0.00910 16 1PX 0.00789 0.02284 0.02058 0.00000 0.02208 17 1PY 0.02038 0.00474 0.01782 0.00000 -0.01241 18 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 19 7 H 1S 0.56169 -0.78257 0.19521 0.00000 -0.01268 20 8 H 1S 0.00424 -0.00699 0.01848 0.00000 0.00664 21 9 H 1S 0.05297 0.05518 0.05748 0.00000 -0.02250 22 10 H 1S -0.02033 -0.01751 -0.02111 0.00000 0.08903 11 12 13 14 15 11 5 C 1S 1.10542 12 1PX -0.03994 0.98962 13 1PY 0.05055 -0.04144 1.04011 14 1PZ 0.00000 0.00000 0.00000 0.97856 15 6 C 1S 0.32466 0.50569 -0.04420 0.00000 1.12019 16 1PX -0.51250 -0.60583 0.05648 0.00000 0.06296 17 1PY 0.01412 0.04166 0.12142 0.00000 -0.00280 18 1PZ 0.00000 0.00000 0.00000 0.96614 0.00000 19 7 H 1S -0.02344 0.01122 0.02263 0.00000 0.03979 20 8 H 1S -0.02033 0.01646 0.02194 0.00000 0.00204 21 9 H 1S -0.01491 -0.00710 0.00821 0.00000 0.55665 22 10 H 1S 0.00423 -0.01961 0.00250 0.00000 0.55321 16 17 18 19 20 16 1PX 1.03718 17 1PY -0.00005 1.14493 18 1PZ 0.00000 0.00000 1.02144 19 7 H 1S -0.05215 -0.00085 0.00000 0.86232 20 8 H 1S -0.00792 -0.00948 0.00000 0.08903 0.84848 21 9 H 1S 0.45168 0.67368 0.00000 -0.01326 -0.00268 22 10 H 1S 0.39148 -0.71200 0.00000 0.00664 0.03311 21 22 21 9 H 1S 0.85174 22 10 H 1S -0.00071 0.84848 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.00000 1.13912 3 1PY 0.00000 0.00000 1.04299 4 1PZ 0.00000 0.00000 0.00000 1.02144 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85174 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 1.10541 7 1PX 0.00000 1.05613 8 1PY 0.00000 0.00000 0.97362 9 1PZ 0.00000 0.00000 0.00000 0.97856 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86232 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 1.10542 12 1PX 0.00000 0.98962 13 1PY 0.00000 0.00000 1.04011 14 1PZ 0.00000 0.00000 0.00000 0.97856 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.12019 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 1PX 1.03718 17 1PY 0.00000 1.14493 18 1PZ 0.00000 0.00000 1.02144 19 7 H 1S 0.00000 0.00000 0.00000 0.86232 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84848 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 0.85174 22 10 H 1S 0.00000 0.84848 Gross orbital populations: 1 1 1 C 1S 1.12018 2 1PX 1.13912 3 1PY 1.04299 4 1PZ 1.02144 5 2 H 1S 0.85174 6 3 C 1S 1.10541 7 1PX 1.05613 8 1PY 0.97362 9 1PZ 0.97856 10 4 H 1S 0.86232 11 5 C 1S 1.10542 12 1PX 0.98962 13 1PY 1.04011 14 1PZ 0.97856 15 6 C 1S 1.12019 16 1PX 1.03718 17 1PY 1.14493 18 1PZ 1.02144 19 7 H 1S 0.86232 20 8 H 1S 0.84848 21 9 H 1S 0.85174 22 10 H 1S 0.84848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323739 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851740 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113723 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862325 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.113708 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.323736 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.862324 0.000000 0.000000 0.000000 8 H 0.000000 0.848483 0.000000 0.000000 9 H 0.000000 0.000000 0.851738 0.000000 10 H 0.000000 0.000000 0.000000 0.848484 Mulliken charges: 1 1 C -0.323739 2 H 0.148260 3 C -0.113723 4 H 0.137675 5 C -0.113708 6 C -0.323736 7 H 0.137676 8 H 0.151517 9 H 0.148262 10 H 0.151516 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023963 3 C 0.023953 5 C 0.023967 6 C -0.023958 APT charges: 1 1 C -0.417547 2 H 0.198341 3 C -0.088063 4 H 0.148781 5 C -0.088049 6 C -0.417546 7 H 0.148782 8 H 0.158478 9 H 0.198343 10 H 0.158478 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060728 3 C 0.060719 5 C 0.060732 6 C -0.060724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0571 Y= 0.0450 Z= 0.0000 Tot= 0.0727 N-N= 7.070054914645D+01 E-N=-1.145167463009D+02 KE=-1.311490590425D+01 Symmetry A' KE=-1.164024567812D+01 Symmetry A" KE=-1.474660226129D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034420 -1.014426 2 O -0.940318 -0.917994 3 O -0.809655 -0.795587 4 O -0.676685 -0.666229 5 O -0.620588 -0.584010 6 O -0.550801 -0.482128 7 O -0.520871 -0.489631 8 O -0.456019 -0.443494 9 O -0.439395 -0.426624 10 O -0.437397 -0.402445 11 O -0.351659 -0.334886 12 V 0.011023 -0.246713 13 V 0.073955 -0.204915 14 V 0.161375 -0.165053 15 V 0.189874 -0.192072 16 V 0.213396 -0.227234 17 V 0.215567 -0.130071 18 V 0.215915 -0.165460 19 V 0.230050 -0.221632 20 V 0.232713 -0.178863 21 V 0.234016 -0.179245 22 V 0.244736 -0.191838 Total kinetic energy from orbitals=-1.311490590425D+01 Exact polarizability: 44.252 6.682 47.443 0.000 0.000 6.698 Approx polarizability: 31.806 0.121 31.861 0.000 0.000 4.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -81.4659 -0.0209 -0.0073 -0.0015 4.7830 7.5809 Low frequencies --- 14.5045 283.5261 479.4152 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.5960113 1.6209425 6.0201150 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 -- -81.4646 283.5261 479.4152 Red. masses -- 1.5048 2.5506 1.1348 Frc consts -- 0.0059 0.1208 0.1537 IR Inten -- 0.0000 0.5849 7.9244 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.20 0.14 0.00 0.00 0.00 0.04 2 1 0.00 0.00 0.11 0.42 -0.04 0.00 0.00 0.00 0.54 3 6 0.00 0.00 0.13 -0.08 0.06 0.00 0.00 0.00 -0.07 4 1 0.00 0.00 -0.50 0.05 0.11 0.00 0.00 0.00 0.22 5 6 0.00 0.00 -0.13 -0.08 0.06 0.00 0.00 0.00 -0.07 6 6 0.00 0.00 0.08 -0.09 -0.23 0.00 0.00 0.00 0.04 7 1 0.00 0.00 0.50 -0.09 -0.07 0.00 0.00 0.00 0.22 8 1 0.00 0.00 -0.46 0.29 0.40 0.00 0.00 0.00 -0.39 9 1 0.00 0.00 -0.11 0.13 -0.40 0.00 0.00 0.00 0.54 10 1 0.00 0.00 0.46 -0.32 -0.37 0.00 0.00 0.00 -0.39 4 5 6 A' A" A' Frequencies -- 559.2654 680.7217 910.5815 Red. masses -- 2.3531 1.3048 1.5079 Frc consts -- 0.4336 0.3562 0.7366 IR Inten -- 0.1806 0.0000 4.4415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 0.00 0.00 0.00 0.01 -0.09 -0.09 0.00 2 1 -0.33 0.16 0.00 0.00 0.00 0.56 0.36 -0.43 0.00 3 6 0.23 -0.02 0.00 0.00 0.00 -0.12 -0.06 -0.06 0.00 4 1 -0.13 0.16 0.00 0.00 0.00 0.12 -0.06 0.01 0.00 5 6 -0.07 0.22 0.00 0.00 0.00 0.12 0.04 0.07 0.00 6 6 -0.09 -0.03 0.00 0.00 0.00 -0.01 0.06 0.11 0.00 7 1 0.18 -0.09 0.00 0.00 0.00 -0.12 -0.02 0.06 0.00 8 1 -0.15 -0.49 0.00 0.00 0.00 -0.40 0.10 0.39 0.00 9 1 0.23 -0.28 0.00 0.00 0.00 -0.56 0.50 -0.25 0.00 10 1 -0.45 -0.26 0.00 0.00 0.00 0.40 -0.35 -0.19 0.00 7 8 9 A" A" A" Frequencies -- 937.8695 985.7689 1041.9912 Red. masses -- 1.1600 1.4435 1.3555 Frc consts -- 0.6011 0.8265 0.8671 IR Inten -- 40.5614 0.0000 0.0021 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.12 2 1 0.00 0.00 -0.21 0.00 0.00 0.06 0.00 0.00 0.48 3 6 0.00 0.00 -0.08 0.00 0.00 0.14 0.00 0.00 0.04 4 1 0.00 0.00 0.62 0.00 0.00 0.66 0.00 0.00 -0.02 5 6 0.00 0.00 -0.08 0.00 0.00 -0.14 0.00 0.00 -0.04 6 6 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.12 7 1 0.00 0.00 0.62 0.00 0.00 -0.66 0.00 0.00 0.02 8 1 0.00 0.00 0.25 0.00 0.00 -0.20 0.00 0.00 0.51 9 1 0.00 0.00 -0.21 0.00 0.00 -0.06 0.00 0.00 -0.48 10 1 0.00 0.00 0.25 0.00 0.00 0.20 0.00 0.00 -0.50 10 11 12 A' A" A' Frequencies -- 1043.9366 1048.9296 1132.9406 Red. masses -- 1.5816 1.3259 1.7293 Frc consts -- 1.0156 0.8595 1.3078 IR Inten -- 28.3817 157.4568 0.2436 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.07 0.00 0.00 0.00 0.12 0.04 -0.06 0.00 2 1 -0.33 0.38 0.00 0.00 0.00 -0.47 -0.04 -0.02 0.00 3 6 -0.11 -0.01 0.00 0.00 0.00 -0.03 -0.16 -0.05 0.00 4 1 -0.15 -0.18 0.00 0.00 0.00 -0.05 0.46 0.37 0.00 5 6 0.01 -0.10 0.00 0.00 0.00 -0.03 0.01 0.17 0.00 6 6 0.04 0.11 0.00 0.00 0.00 0.12 0.07 -0.03 0.00 7 1 -0.14 -0.19 0.00 0.00 0.00 -0.05 -0.26 -0.53 0.00 8 1 -0.09 -0.40 0.00 0.00 0.00 -0.51 -0.07 -0.34 0.00 9 1 0.45 -0.23 0.00 0.00 0.00 -0.48 0.02 0.04 0.00 10 1 -0.36 -0.18 0.00 0.00 0.00 -0.51 0.31 0.15 0.00 13 14 15 A' A' A' Frequencies -- 1268.7206 1299.5953 1330.9251 Red. masses -- 1.1186 1.2641 1.1004 Frc consts -- 1.0609 1.2579 1.1484 IR Inten -- 0.5120 0.0127 10.2095 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.00 -0.05 0.01 0.00 -0.02 0.04 0.00 2 1 0.08 -0.07 0.00 -0.09 0.07 0.00 0.39 -0.30 0.00 3 6 -0.04 -0.02 0.00 0.09 0.04 0.00 0.00 0.04 0.00 4 1 0.58 0.28 0.00 0.55 0.22 0.00 -0.17 -0.11 0.00 5 6 -0.01 -0.04 0.00 -0.01 -0.09 0.00 0.04 0.01 0.00 6 6 -0.04 0.04 0.00 -0.02 0.05 0.00 0.05 -0.01 0.00 7 1 0.14 0.63 0.00 -0.09 -0.59 0.00 -0.06 -0.19 0.00 8 1 -0.03 -0.25 0.00 0.07 0.34 0.00 -0.17 -0.43 0.00 9 1 -0.08 0.06 0.00 -0.09 0.07 0.00 -0.38 0.30 0.00 10 1 -0.24 -0.09 0.00 -0.31 -0.14 0.00 -0.38 -0.27 0.00 16 17 18 A' A' A' Frequencies -- 1351.6116 1774.3540 1777.9163 Red. masses -- 1.2912 9.0340 8.1735 Frc consts -- 1.3898 16.7576 15.2223 IR Inten -- 31.9707 0.2050 0.1420 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.00 -0.10 0.36 0.00 0.11 -0.37 0.00 2 1 -0.42 0.32 0.00 0.11 0.15 0.00 -0.17 -0.13 0.00 3 6 -0.06 -0.07 0.00 0.01 -0.46 0.00 -0.12 0.42 0.00 4 1 -0.13 -0.04 0.00 0.19 -0.12 0.00 -0.15 -0.25 0.00 5 6 0.05 0.07 0.00 0.47 0.10 0.00 0.42 -0.02 0.00 6 6 0.07 -0.02 0.00 -0.39 0.01 0.00 -0.37 0.02 0.00 7 1 0.01 0.14 0.00 0.15 -0.17 0.00 -0.22 -0.19 0.00 8 1 0.17 0.39 0.00 -0.21 0.02 0.00 0.22 -0.02 0.00 9 1 -0.41 0.34 0.00 -0.13 -0.15 0.00 -0.08 -0.19 0.00 10 1 -0.34 -0.26 0.00 -0.08 0.21 0.00 -0.07 0.20 0.00 19 20 21 A' A' A' Frequencies -- 2719.6012 2722.2683 2744.4552 Red. masses -- 1.0795 1.0847 1.0823 Frc consts -- 4.7042 4.7359 4.8030 IR Inten -- 31.0756 1.0443 48.9318 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.00 -0.05 -0.01 0.00 -0.04 -0.01 0.00 2 1 -0.23 -0.31 0.00 0.26 0.35 0.00 0.18 0.24 0.00 3 6 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.04 0.01 0.00 4 1 -0.19 0.36 0.00 -0.14 0.28 0.00 -0.28 0.52 0.00 5 6 0.01 -0.02 0.00 0.02 -0.01 0.00 0.02 -0.04 0.00 6 6 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 7 1 0.38 -0.10 0.00 -0.31 0.08 0.00 0.56 -0.15 0.00 8 1 -0.40 0.15 0.00 0.43 -0.17 0.00 0.23 -0.09 0.00 9 1 -0.25 -0.30 0.00 -0.27 -0.33 0.00 0.19 0.23 0.00 10 1 0.25 -0.36 0.00 0.26 -0.37 0.00 -0.15 0.21 0.00 22 23 24 A' A' A' Frequencies -- 2753.8849 2782.6949 2789.2546 Red. masses -- 1.0851 1.0552 1.0544 Frc consts -- 4.8485 4.8141 4.8330 IR Inten -- 134.4953 141.8845 73.9129 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.01 -0.04 0.00 -0.01 0.04 0.00 2 1 -0.14 -0.18 0.00 0.33 0.38 0.00 -0.33 -0.39 0.00 3 6 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.30 0.56 0.00 0.02 -0.04 0.00 0.01 -0.02 0.00 5 6 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 7 1 -0.61 0.16 0.00 -0.04 0.01 0.00 0.02 -0.01 0.00 8 1 -0.19 0.08 0.00 -0.47 0.15 0.00 0.47 -0.15 0.00 9 1 0.14 0.18 0.00 0.30 0.41 0.00 0.30 0.41 0.00 10 1 -0.12 0.17 0.00 0.25 -0.42 0.00 0.25 -0.42 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 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 -- 87.18705 307.71113 394.89818 X 0.61948 0.78501 0.00000 Y 0.78501 -0.61948 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99343 0.28148 0.21933 Rotational constants (GHZ): 20.69965 5.86505 4.57014 1 imaginary frequencies ignored. Zero-point vibrational energy 205878.7 (Joules/Mol) 49.20619 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.93 689.77 804.66 979.41 1310.12 (Kelvin) 1349.38 1418.30 1499.19 1501.99 1509.17 1630.05 1825.40 1869.83 1914.90 1944.67 2552.90 2558.02 3912.89 3916.73 3948.65 3962.22 4003.67 4013.11 Zero-point correction= 0.078415 (Hartree/Particle) Thermal correction to Energy= 0.082531 Thermal correction to Enthalpy= 0.083476 Thermal correction to Gibbs Free Energy= 0.052311 Sum of electronic and zero-point Energies= 0.125329 Sum of electronic and thermal Energies= 0.129446 Sum of electronic and thermal Enthalpies= 0.130390 Sum of electronic and thermal Free Energies= 0.099225 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.789 14.151 65.592 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.012 8.189 3.832 Vibration 1 0.682 1.704 1.512 Vibration 2 0.836 1.296 0.712 Vibration 3 0.915 1.119 0.525 Q Log10(Q) Ln(Q) Total Bot 0.868445D-24 -24.061257 -55.403093 Total V=0 0.101645D+13 12.007084 27.647333 Vib (Bot) 0.150919D-35 -35.821256 -82.481490 Vib (Bot) 1 0.676842D+00 -0.169513 -0.390317 Vib (Bot) 2 0.349030D+00 -0.457137 -1.052596 Vib (Bot) 3 0.278103D+00 -0.555794 -1.279762 Vib (V=0) 0.176639D+01 0.247086 0.568936 Vib (V=0) 1 0.134150D+01 0.127589 0.293785 Vib (V=0) 2 0.110977D+01 0.045234 0.104155 Vib (V=0) 3 0.107214D+01 0.030251 0.069654 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368457D+05 4.566387 10.514494 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035114 -0.000073440 0.000000000 2 1 -0.000001961 -0.000004784 0.000000000 3 6 -0.000041313 0.000060171 0.000000000 4 1 0.000046478 0.000067568 0.000000000 5 6 0.000085739 -0.000052465 0.000000000 6 6 -0.000122177 -0.000028755 0.000000000 7 1 0.000077723 0.000012508 0.000000000 8 1 0.000011351 0.000005796 0.000000000 9 1 -0.000019695 0.000008359 0.000000000 10 1 -0.000001032 0.000005040 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122177 RMS 0.000041396 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000143510 RMS 0.000035483 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 --- -0.00095 0.01859 0.02024 0.02610 0.02669 Eigenvalues --- 0.04663 0.04663 0.08556 0.08611 0.10520 Eigenvalues --- 0.10525 0.11165 0.11551 0.13746 0.16954 Eigenvalues --- 0.26848 0.26926 0.27679 0.27885 0.28076 Eigenvalues --- 0.28148 0.43043 0.77039 0.78331 Eigenvalue 1 is -9.49D-04 should be greater than 0.000000 Eigenvector: D6 D5 D8 D7 D12 1 0.51729 0.49950 0.49949 0.48169 0.02239 D4 D11 D2 D1 D9 1 0.02239 0.01128 0.01127 -0.00753 -0.00752 Angle between quadratic step and forces= 31.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016773 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.67D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04157 0.00000 0.00000 0.00001 0.00001 2.04158 R2 2.52345 -0.00008 0.00000 -0.00011 -0.00011 2.52334 R3 2.04223 0.00001 0.00000 0.00005 0.00005 2.04228 R4 2.77471 -0.00001 0.00000 0.00005 0.00005 2.77476 R5 2.06877 -0.00008 0.00000 -0.00027 -0.00027 2.06849 R6 2.06877 -0.00008 0.00000 -0.00027 -0.00027 2.06849 R7 2.52352 -0.00014 0.00000 -0.00018 -0.00018 2.52334 R8 2.04162 -0.00002 0.00000 -0.00004 -0.00004 2.04158 R9 2.04225 0.00000 0.00000 0.00003 0.00003 2.04228 A1 2.14755 -0.00001 0.00000 -0.00004 -0.00004 2.14751 A2 1.97470 0.00000 0.00000 -0.00001 -0.00001 1.97469 A3 2.16093 0.00001 0.00000 0.00006 0.00006 2.16099 A4 2.18668 0.00002 0.00000 0.00008 0.00008 2.18676 A5 2.10111 0.00000 0.00000 0.00005 0.00005 2.10116 A6 1.99540 -0.00002 0.00000 -0.00013 -0.00013 1.99527 A7 1.99527 0.00000 0.00000 0.00000 0.00000 1.99527 A8 2.18669 0.00002 0.00000 0.00007 0.00007 2.18676 A9 2.10123 -0.00002 0.00000 -0.00007 -0.00007 2.10116 A10 2.14758 -0.00001 0.00000 -0.00008 -0.00008 2.14751 A11 2.16096 0.00000 0.00000 0.00003 0.00003 2.16099 A12 1.97464 0.00001 0.00000 0.00005 0.00005 1.97469 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000421 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-4.373014D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3354 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.0807 -DE/DX = 0.0 ! ! R4 R(3,5) 1.4683 -DE/DX = 0.0 ! ! R5 R(3,7) 1.0947 -DE/DX = -0.0001 ! ! R6 R(4,5) 1.0947 -DE/DX = -0.0001 ! ! R7 R(5,6) 1.3354 -DE/DX = -0.0001 ! ! R8 R(6,9) 1.0804 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.0456 -DE/DX = 0.0 ! ! A2 A(2,1,8) 113.142 -DE/DX = 0.0 ! ! A3 A(3,1,8) 123.8124 -DE/DX = 0.0 ! ! A4 A(1,3,5) 125.2874 -DE/DX = 0.0 ! ! A5 A(1,3,7) 120.3845 -DE/DX = 0.0 ! ! A6 A(5,3,7) 114.3282 -DE/DX = 0.0 ! ! A7 A(3,5,4) 114.3206 -DE/DX = 0.0 ! ! A8 A(3,5,6) 125.288 -DE/DX = 0.0 ! ! A9 A(4,5,6) 120.3914 -DE/DX = 0.0 ! ! A10 A(5,6,9) 123.0475 -DE/DX = 0.0 ! ! A11 A(5,6,10) 123.8139 -DE/DX = 0.0 ! ! A12 A(9,6,10) 113.1385 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 0.0 -DE/DX = 0.0 ! ! D3 D(8,1,3,5) 0.0 -DE/DX = 0.0 ! ! D4 D(8,1,3,7) 180.0 -DE/DX = 0.0 ! ! D5 D(1,3,5,4) 180.0 -DE/DX = 0.0 ! ! D6 D(1,3,5,6) 0.0 -DE/DX = 0.0 ! ! D7 D(7,3,5,4) 0.0 -DE/DX = 0.0 ! ! D8 D(7,3,5,6) 180.0 -DE/DX = 0.0 ! ! D9 D(3,5,6,9) 180.0 -DE/DX = 0.0 ! ! D10 D(3,5,6,10) 0.0 -DE/DX = 0.0 ! ! D11 D(4,5,6,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,5,6,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|C4H6|TK1414|24-Nov-2016|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.95046438,0.29411764,0.|H,-2.65237238,1.1153916 4,0.|C,-2.32827838,-0.98667336,0.|H,-1.92253838,-3.11124536,0.|C,-1.41 870238,-2.13933136,0.|C,-0.08512838,-2.06968936,0.|H,-3.39073838,-1.25 057436,0.|H,-0.91908838,0.61687864,0.|H,0.55046662,-2.94332636,0.|H,0. 46863962,-1.14163936,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=0.0469 142|RMSD=6.276e-010|RMSF=4.140e-005|ZeroPoint=0.078415|Thermal=0.08253 14|Dipole=-0.0224623,-0.0177225,0.|DipoleDeriv=-0.3846561,0.0313974,0. ,0.0997165,-0.4660574,0.,0.,0.,-0.4019275,0.1826714,-0.1273256,0.,-0.0 579673,0.2391293,0.,0.,0.,0.1732228,-0.0384722,-0.1438303,0.,-0.115611 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NY Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 16:46:14 2016.