Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9140. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Jan-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\stl14\Comp lab\tutorial 1\exercise 1\BUTADIENE_OPT.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 -0.5318 -1.49829 0. H -1.23375 -2.31958 0. H 0.49957 -1.82101 0. C -0.90947 -0.21785 0. H -1.9719 0.04621 0. C 0. 0.93506 0. H -0.50446 1.9067 0. C 1.33358 0.86601 0. H 1.88778 -0.06184 0. H 1.96892 1.7399 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) 1.0807 estimate D2E/DX2 ! ! R3 R(1,4) 1.335 estimate D2E/DX2 ! ! R4 R(4,5) 1.0947 estimate D2E/DX2 ! ! R5 R(4,6) 1.4685 estimate D2E/DX2 ! ! R6 R(6,7) 1.0948 estimate D2E/DX2 ! ! R7 R(6,8) 1.3354 estimate D2E/DX2 ! ! R8 R(8,9) 1.0808 estimate D2E/DX2 ! ! R9 R(8,10) 1.0804 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.1449 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.0462 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.8088 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.3914 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.2982 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.3104 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.2944 estimate D2E/DX2 ! ! A8 A(4,6,8) 125.3039 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.4018 estimate D2E/DX2 ! ! A10 A(6,8,9) 123.8137 estimate D2E/DX2 ! ! A11 A(6,8,10) 123.054 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.1323 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 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 -0.531802 -1.498286 0.000000 2 1 0 -1.233750 -2.319580 0.000000 3 1 0 0.499569 -1.821006 0.000000 4 6 0 -0.909474 -0.217850 0.000000 5 1 0 -1.971896 0.046209 0.000000 6 6 0 0.000000 0.935063 0.000000 7 1 0 -0.504459 1.906704 0.000000 8 6 0 1.333582 0.866008 0.000000 9 1 0 1.887775 -0.061837 0.000000 10 1 0 1.968923 1.739896 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080396 0.000000 3 H 1.080682 1.803599 0.000000 4 C 1.334973 2.126599 2.134364 0.000000 5 H 2.111714 2.478269 3.097520 1.094745 0.000000 6 C 2.490783 3.480638 2.800979 1.468452 2.162969 7 H 3.405100 4.288746 3.860556 2.162815 2.369560 8 C 3.011568 4.091352 2.813472 2.491194 3.405621 9 H 2.813848 3.852444 2.240935 2.801596 3.861183 10 H 4.091387 5.170731 3.852145 3.481083 4.289362 6 7 8 9 10 6 C 0.000000 7 H 1.094790 0.000000 8 C 1.335369 2.112213 0.000000 9 H 2.134831 3.098054 1.080753 0.000000 10 H 2.127067 2.479000 1.080434 1.803559 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 -0.531802 -1.498286 0.000000 2 1 0 -1.233750 -2.319580 0.000000 3 1 0 0.499569 -1.821006 0.000000 4 6 0 -0.909474 -0.217850 0.000000 5 1 0 -1.971896 0.046209 0.000000 6 6 0 0.000000 0.935063 0.000000 7 1 0 -0.504459 1.906704 0.000000 8 6 0 1.333582 0.866008 0.000000 9 1 0 1.887775 -0.061837 0.000000 10 1 0 1.968923 1.739896 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7082025 5.8636732 4.5697238 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.004959809074 -2.831350028423 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 -2.331449177947 -4.383370857579 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 H3 Shell 3 S 6 bf 6 - 6 0.944048965807 -3.441202307071 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 C4 Shell 4 SP 6 bf 7 - 10 -1.718656629647 -0.411676708620 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 H5 Shell 5 S 6 bf 11 - 11 -3.726343282777 0.087322341163 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 C6 Shell 6 SP 6 bf 12 - 15 0.000000000000 1.767013238958 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 16 - 16 -0.953289486179 3.603148560475 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 C8 Shell 8 SP 6 bf 17 - 20 2.520104765050 1.636518380526 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 H9 Shell 9 S 6 bf 21 - 21 3.567377884821 -0.116854488574 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 3.720725138304 3.287927456941 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 70.7005890215 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) = 0.469144011294E-01 A.U. after 12 cycles NFock= 11 Conv=0.18D-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 -- -1.03445 -0.94040 -0.80965 -0.67668 -0.62059 Alpha occ. eigenvalues -- -0.55081 -0.52091 -0.45601 -0.43934 -0.43742 Alpha occ. eigenvalues -- -0.35171 Alpha virt. eigenvalues -- 0.01106 0.07397 0.16133 0.18988 0.21339 Alpha virt. eigenvalues -- 0.21559 0.21593 0.23006 0.23270 0.23402 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03445 -0.94040 -0.80965 -0.67668 -0.62059 1 1 C 1S 0.37246 -0.47509 0.36551 -0.23632 0.05432 2 1PX -0.01487 0.07047 0.05377 -0.17523 -0.33406 3 1PY 0.15488 -0.08134 -0.15796 0.31023 -0.19995 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.12423 -0.21205 0.21784 -0.19458 0.26291 6 3 H 1S 0.15127 -0.16799 0.23392 -0.26265 -0.14125 7 4 C 1S 0.50494 -0.32649 -0.29123 0.30667 -0.01078 8 1PX 0.11088 0.05354 0.05417 -0.21186 -0.43070 9 1PY -0.01513 0.24192 -0.32550 -0.04380 -0.05111 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.17949 -0.14377 -0.20642 0.26400 0.26146 12 6 C 1S 0.50420 0.32765 -0.29120 -0.30672 -0.01040 13 1PX 0.04001 0.22270 0.32917 0.00667 -0.05048 14 1PY -0.10451 0.10814 0.02312 -0.21579 0.43084 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.17920 0.14420 -0.20644 -0.26376 0.26164 17 8 C 1S 0.37144 0.47582 0.36568 0.23634 0.05416 18 1PX -0.15377 -0.09582 0.16607 0.34251 0.11611 19 1PY -0.02169 0.04949 -0.01550 -0.09776 0.37118 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.15091 0.16833 0.23398 0.26246 -0.14136 22 10 H 1S 0.12382 0.21227 0.21792 0.19479 0.26247 6 7 8 9 10 O O O O O Eigenvalues -- -0.55081 -0.52091 -0.45601 -0.43934 -0.43742 1 1 C 1S -0.01546 0.04070 -0.03630 0.00190 0.00000 2 1PX -0.27708 0.33433 0.37661 0.29800 0.00000 3 1PY 0.36965 0.36778 -0.15617 0.18294 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43750 5 2 H 1S -0.08493 -0.33740 -0.11955 -0.27510 0.00000 6 3 H 1S -0.28168 0.15339 0.28817 0.20869 0.00000 7 4 C 1S 0.01043 0.04931 0.08363 -0.05113 0.00000 8 1PX 0.06163 0.23481 -0.27757 -0.37897 0.00000 9 1PY -0.42679 -0.16755 0.22485 -0.23837 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.55599 11 5 H 1S -0.11679 -0.16713 0.31692 0.23580 0.00000 12 6 C 1S 0.01056 -0.04939 -0.08358 -0.05117 0.00000 13 1PX 0.42952 -0.21760 0.28322 0.14359 0.00000 14 1PY 0.03947 0.18955 -0.21768 0.42406 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.55552 16 7 H 1S -0.11679 0.16720 -0.31694 0.23573 0.00000 17 8 C 1S -0.01538 -0.04070 0.03632 0.00191 0.00000 18 1PX -0.42416 0.27983 -0.23956 -0.10852 0.00000 19 1PY 0.18329 0.41123 0.33004 -0.33218 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.43688 21 9 H 1S -0.28165 -0.15367 -0.28826 0.20853 0.00000 22 10 H 1S -0.08500 0.33765 0.11968 -0.27494 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35171 0.01106 0.07397 0.16133 0.18988 1 1 C 1S 0.00000 0.00000 0.00000 -0.01007 -0.09236 2 1PX 0.00000 0.00000 0.00000 0.09259 0.23856 3 1PY 0.00000 0.00000 0.00000 0.10692 -0.21668 4 1PZ -0.56508 0.55559 -0.42496 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.22265 0.08062 6 3 H 1S 0.00000 0.00000 0.00000 -0.09290 -0.24213 7 4 C 1S 0.00000 0.00000 0.00000 0.27638 -0.02290 8 1PX 0.00000 0.00000 0.00000 0.38154 0.30677 9 1PY 0.00000 0.00000 0.00000 0.44329 -0.26106 10 1PZ -0.42444 -0.43697 0.56549 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.05681 0.39974 12 6 C 1S 0.00000 0.00000 0.00000 -0.27644 -0.02245 13 1PX 0.00000 0.00000 0.00000 0.34195 0.32578 14 1PY 0.00000 0.00000 0.00000 0.47448 -0.23714 15 1PZ 0.42505 -0.43741 -0.56515 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 -0.05708 0.39920 17 8 C 1S 0.00000 0.00000 0.00000 0.01018 -0.09271 18 1PX 0.00000 0.00000 0.00000 0.08214 0.26679 19 1PY 0.00000 0.00000 0.00000 0.11499 -0.18140 20 1PZ 0.56557 0.55592 0.42453 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.09300 -0.24190 22 10 H 1S 0.00000 0.00000 0.00000 -0.22257 0.08048 16 17 18 19 20 V V V V V Eigenvalues -- 0.21339 0.21559 0.21593 0.23006 0.23270 1 1 C 1S -0.12816 0.15861 0.12931 0.42483 0.19008 2 1PX -0.17030 -0.24670 0.19516 0.10543 -0.29014 3 1PY -0.07199 0.36999 0.43222 -0.14845 -0.24865 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.06234 -0.02089 0.33849 -0.32289 -0.45883 6 3 H 1S 0.26002 0.22432 -0.16961 -0.39217 0.05491 7 4 C 1S 0.34451 -0.28371 -0.27876 -0.01858 0.04245 8 1PX -0.17881 -0.14949 -0.03749 -0.08696 0.25109 9 1PY 0.13606 0.30180 0.24551 0.11810 0.10442 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S -0.45202 0.01410 0.10572 -0.07498 0.15587 12 6 C 1S -0.34869 0.31748 -0.23488 -0.01733 -0.03875 13 1PX 0.17070 0.35773 -0.20641 -0.13485 0.04395 14 1PY -0.14302 -0.07121 -0.02798 0.05733 0.27161 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.45419 -0.02815 0.09610 -0.07595 -0.16007 17 8 C 1S 0.13048 -0.17512 0.10638 0.42491 -0.19182 18 1PX -0.03517 0.46147 -0.31791 0.17027 -0.17242 19 1PY -0.18679 -0.11596 -0.30515 -0.06834 -0.34390 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S -0.26328 -0.20021 -0.19343 -0.39314 -0.05730 22 10 H 1S 0.06682 -0.02105 0.33727 -0.32332 0.46193 21 22 V V Eigenvalues -- 0.23402 0.24474 1 1 C 1S 0.14885 -0.36640 2 1PX -0.33063 -0.17993 3 1PY 0.07716 0.03708 4 1PZ 0.00000 0.00000 5 2 H 1S -0.24727 0.15248 6 3 H 1S 0.18449 0.41348 7 4 C 1S -0.30147 -0.02232 8 1PX 0.22380 0.23628 9 1PY 0.13697 -0.18714 10 1PZ 0.00000 0.00000 11 5 H 1S 0.33613 0.21730 12 6 C 1S -0.30080 0.02296 13 1PX -0.08005 -0.23641 14 1PY -0.24599 0.18633 15 1PZ 0.00000 0.00000 16 7 H 1S 0.33342 -0.21756 17 8 C 1S 0.14628 0.36532 18 1PX -0.15294 0.07825 19 1PY 0.29894 -0.16625 20 1PZ 0.00000 0.00000 21 9 H 1S 0.18305 -0.41284 22 10 H 1S -0.24177 -0.15199 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12010 2 1PX 0.01737 1.13915 3 1PY -0.06062 0.02429 1.04308 4 1PZ 0.00000 0.00000 0.00000 1.02145 5 2 H 1S 0.55660 -0.55016 -0.59599 0.00000 0.85171 6 3 H 1S 0.55316 0.78352 -0.21526 0.00000 -0.00070 7 4 C 1S 0.32477 -0.13291 0.49526 0.00000 -0.01488 8 1PX 0.16058 0.06001 0.21563 0.00000 -0.00963 9 1PY -0.48160 0.20081 -0.54417 0.00000 0.00495 10 1PZ 0.00000 0.00000 0.00000 0.96618 0.00000 11 5 H 1S -0.00907 0.01721 -0.01855 0.00000 -0.02252 12 6 C 1S -0.00324 -0.01801 -0.01241 0.00000 0.05301 13 1PX -0.00082 0.01238 0.01806 0.00000 -0.04309 14 1PY 0.01673 0.00226 0.02830 0.00000 -0.06711 15 1PZ 0.00000 0.00000 0.00000 0.00571 0.00000 16 7 H 1S 0.03978 -0.01128 0.05088 0.00000 -0.01326 17 8 C 1S -0.01938 -0.01386 -0.00485 0.00000 0.00666 18 1PX 0.00150 -0.01163 0.00894 0.00000 0.00275 19 1PY 0.01461 0.01622 -0.00561 0.00000 -0.00468 20 1PZ 0.00000 0.00000 0.00000 -0.25691 0.00000 21 9 H 1S 0.00204 0.00736 0.00990 0.00000 -0.00269 22 10 H 1S 0.00666 0.00520 -0.00159 0.00000 0.00714 6 7 8 9 10 6 3 H 1S 0.84846 7 4 C 1S 0.00428 1.10536 8 1PX -0.00697 -0.05843 1.05615 9 1PY 0.01845 0.02714 -0.02557 0.97367 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97855 11 5 H 1S 0.08909 0.56164 -0.78257 0.19534 0.00000 12 6 C 1S -0.02034 0.26355 0.31756 0.35513 0.00000 13 1PX 0.01647 -0.27137 -0.20627 -0.33797 0.00000 14 1PY 0.02196 -0.39152 -0.39547 -0.38198 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.25691 16 7 H 1S 0.00664 -0.02342 -0.01940 -0.01615 0.00000 17 8 C 1S 0.00205 -0.00326 -0.01648 -0.00312 0.00000 18 1PX -0.00791 0.00790 0.02286 0.02059 0.00000 19 1PY -0.00948 0.02039 0.00476 0.01784 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00570 21 9 H 1S 0.03306 -0.02033 -0.01752 -0.02112 0.00000 22 10 H 1S -0.00269 0.05297 0.05520 0.05751 0.00000 11 12 13 14 15 11 5 H 1S 0.86233 12 6 C 1S -0.02344 1.10544 13 1PX 0.01119 -0.03995 0.98962 14 1PY 0.02263 0.05052 -0.04147 1.04009 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97854 16 7 H 1S -0.01268 0.56167 -0.37221 0.71555 0.00000 17 8 C 1S 0.03978 0.32471 0.50571 -0.04399 0.00000 18 1PX -0.05213 -0.51255 -0.60581 0.05619 0.00000 19 1PY -0.00087 0.01391 0.04136 0.12150 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96618 21 9 H 1S 0.00663 0.00423 -0.01961 0.00248 0.00000 22 10 H 1S -0.01326 -0.01492 -0.00711 0.00821 0.00000 16 17 18 19 20 16 7 H 1S 0.86234 17 8 C 1S -0.00911 1.12019 18 1PX 0.02211 0.06296 1.03717 19 1PY -0.01241 -0.00277 -0.00010 1.14494 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02146 21 9 H 1S 0.08905 0.55319 0.39178 -0.71184 0.00000 22 10 H 1S -0.02251 0.55665 0.45142 0.67385 0.00000 21 22 21 9 H 1S 0.84848 22 10 H 1S -0.00070 0.85172 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12010 2 1PX 0.00000 1.13915 3 1PY 0.00000 0.00000 1.04308 4 1PZ 0.00000 0.00000 0.00000 1.02145 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85171 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 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 3 H 1S 0.84846 7 4 C 1S 0.00000 1.10536 8 1PX 0.00000 0.00000 1.05615 9 1PY 0.00000 0.00000 0.00000 0.97367 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97855 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 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 H 1S 0.86233 12 6 C 1S 0.00000 1.10544 13 1PX 0.00000 0.00000 0.98962 14 1PY 0.00000 0.00000 0.00000 1.04009 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97854 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 0.86234 17 8 C 1S 0.00000 1.12019 18 1PX 0.00000 0.00000 1.03717 19 1PY 0.00000 0.00000 0.00000 1.14494 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02146 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 0.84848 22 10 H 1S 0.00000 0.85172 Gross orbital populations: 1 1 1 C 1S 1.12010 2 1PX 1.13915 3 1PY 1.04308 4 1PZ 1.02145 5 2 H 1S 0.85171 6 3 H 1S 0.84846 7 4 C 1S 1.10536 8 1PX 1.05615 9 1PY 0.97367 10 1PZ 0.97855 11 5 H 1S 0.86233 12 6 C 1S 1.10544 13 1PX 0.98962 14 1PY 1.04009 15 1PZ 0.97854 16 7 H 1S 0.86234 17 8 C 1S 1.12019 18 1PX 1.03717 19 1PY 1.14494 20 1PZ 1.02146 21 9 H 1S 0.84848 22 10 H 1S 0.85172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323783 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851710 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848463 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113728 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862329 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113686 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.862339 0.000000 0.000000 0.000000 8 C 0.000000 4.323757 0.000000 0.000000 9 H 0.000000 0.000000 0.848483 0.000000 10 H 0.000000 0.000000 0.000000 0.851721 Mulliken charges: 1 1 C -0.323783 2 H 0.148290 3 H 0.151537 4 C -0.113728 5 H 0.137671 6 C -0.113686 7 H 0.137661 8 C -0.323757 9 H 0.151517 10 H 0.148279 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023956 4 C 0.023943 6 C 0.023974 8 C -0.023961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0573 Y= 0.0450 Z= 0.0000 Tot= 0.0729 N-N= 7.070058902155D+01 E-N=-1.145163802432D+02 KE=-1.311504209250D+01 Symmetry A' KE=-1.164030097340D+01 Symmetry A" KE=-1.474741119107D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034451 -1.014446 2 O -0.940400 -0.918051 3 O -0.809646 -0.795569 4 O -0.676675 -0.666210 5 O -0.620588 -0.584006 6 O -0.550806 -0.482123 7 O -0.520911 -0.489663 8 O -0.456010 -0.443494 9 O -0.439342 -0.426588 10 O -0.437422 -0.402456 11 O -0.351712 -0.334915 12 V 0.011063 -0.246687 13 V 0.073975 -0.204901 14 V 0.161333 -0.165104 15 V 0.189883 -0.192172 16 V 0.213395 -0.227057 17 V 0.215593 -0.130358 18 V 0.215935 -0.165257 19 V 0.230056 -0.221605 20 V 0.232701 -0.178883 21 V 0.234019 -0.179207 22 V 0.244739 -0.191793 Total kinetic energy from orbitals=-1.311504209250D+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 0.000092891 -0.000371856 0.000000000 2 1 0.000011246 -0.000005862 0.000000000 3 1 0.000033966 -0.000035166 0.000000000 4 6 -0.000124623 0.000454422 0.000000000 5 1 0.000056823 -0.000007382 0.000000000 6 6 0.000015937 0.000042417 0.000000000 7 1 0.000083222 -0.000069852 0.000000000 8 6 -0.000107421 0.000009873 0.000000000 9 1 -0.000015737 0.000009861 0.000000000 10 1 -0.000046304 -0.000026455 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454422 RMS 0.000115968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435087 RMS 0.000086796 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 --- 0.01183 0.02112 0.02115 0.02944 0.02944 Eigenvalues --- 0.02949 0.02949 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34265 0.34270 0.35904 0.35912 0.35926 Eigenvalues --- 0.35942 0.35947 0.58255 0.58346 RFO step: Lambda=-4.85210967D-07 EMin= 1.18326670D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029472 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.22D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04165 0.00000 0.00000 -0.00001 -0.00001 2.04164 R2 2.04219 0.00004 0.00000 0.00012 0.00012 2.04231 R3 2.52273 0.00044 0.00000 0.00075 0.00075 2.52348 R4 2.06877 -0.00006 0.00000 -0.00017 -0.00017 2.06860 R5 2.77497 -0.00007 0.00000 -0.00020 -0.00020 2.77478 R6 2.06885 -0.00010 0.00000 -0.00029 -0.00029 2.06856 R7 2.52348 -0.00017 0.00000 -0.00029 -0.00029 2.52319 R8 2.04233 -0.00002 0.00000 -0.00005 -0.00005 2.04228 R9 2.04173 -0.00005 0.00000 -0.00014 -0.00014 2.04159 A1 1.97475 -0.00002 0.00000 -0.00015 -0.00015 1.97460 A2 2.14756 0.00000 0.00000 0.00001 0.00001 2.14757 A3 2.16087 0.00002 0.00000 0.00015 0.00015 2.16102 A4 2.10123 0.00001 0.00000 0.00006 0.00006 2.10128 A5 2.18687 -0.00001 0.00000 -0.00003 -0.00003 2.18683 A6 1.99509 0.00000 0.00000 -0.00003 -0.00003 1.99507 A7 1.99481 0.00006 0.00000 0.00035 0.00035 1.99517 A8 2.18697 -0.00004 0.00000 -0.00017 -0.00017 2.18680 A9 2.10141 -0.00002 0.00000 -0.00019 -0.00019 2.10122 A10 2.16096 0.00000 0.00000 0.00002 0.00002 2.16098 A11 2.14770 -0.00002 0.00000 -0.00015 -0.00015 2.14755 A12 1.97453 0.00002 0.00000 0.00013 0.00013 1.97466 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.000714 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-2.426055D-07 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) 1.0807 -DE/DX = 0.0 ! ! R3 R(1,4) 1.335 -DE/DX = 0.0004 ! ! R4 R(4,5) 1.0947 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4685 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.0948 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.3354 -DE/DX = -0.0002 ! ! R8 R(8,9) 1.0808 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1449 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0462 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.8088 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3914 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2982 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3104 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.2944 -DE/DX = 0.0001 ! ! A8 A(4,6,8) 125.3039 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.4018 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.8137 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.054 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1323 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531802 -1.498286 0.000000 2 1 0 -1.233750 -2.319580 0.000000 3 1 0 0.499569 -1.821006 0.000000 4 6 0 -0.909474 -0.217850 0.000000 5 1 0 -1.971896 0.046209 0.000000 6 6 0 0.000000 0.935063 0.000000 7 1 0 -0.504459 1.906704 0.000000 8 6 0 1.333582 0.866008 0.000000 9 1 0 1.887775 -0.061837 0.000000 10 1 0 1.968923 1.739896 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080396 0.000000 3 H 1.080682 1.803599 0.000000 4 C 1.334973 2.126599 2.134364 0.000000 5 H 2.111714 2.478269 3.097520 1.094745 0.000000 6 C 2.490783 3.480638 2.800979 1.468452 2.162969 7 H 3.405100 4.288746 3.860556 2.162815 2.369560 8 C 3.011568 4.091352 2.813472 2.491194 3.405621 9 H 2.813848 3.852444 2.240935 2.801596 3.861183 10 H 4.091387 5.170731 3.852145 3.481083 4.289362 6 7 8 9 10 6 C 0.000000 7 H 1.094790 0.000000 8 C 1.335369 2.112213 0.000000 9 H 2.134831 3.098054 1.080753 0.000000 10 H 2.127067 2.479000 1.080434 1.803559 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 -0.531802 -1.498286 0.000000 2 1 0 -1.233750 -2.319580 0.000000 3 1 0 0.499569 -1.821006 0.000000 4 6 0 -0.909474 -0.217850 0.000000 5 1 0 -1.971896 0.046209 0.000000 6 6 0 0.000000 0.935063 0.000000 7 1 0 -0.504459 1.906704 0.000000 8 6 0 1.333582 0.866008 0.000000 9 1 0 1.887775 -0.061837 0.000000 10 1 0 1.968923 1.739896 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7082025 5.8636732 4.5697238 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C4H6|STL14|17-Jan-2017|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|C,-0.531802,-1.498286,0.|H,-1.23375,-2. 31958,0.|H,0.499569,-1.821006,0.|C,-0.909474,-0.21785,0.|H,-1.971896,0 .046209,0.|C,0.,0.935063,0.|H,-0.504459,1.906704,0.|C,1.333582,0.86600 8,0.|H,1.887775,-0.061837,0.|H,1.968923,1.739896,0.||Version=EM64W-G09 RevD.01|State=1-A'|HF=0.0469144|RMSD=1.844e-009|RMSF=1.160e-004|Dipole =-0.0225459,0.0177213,0.|PG=CS [SG(C4H6)]||@ ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 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 Jan 17 14:33:56 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: "\\icnas3.cc.ic.ac.uk\stl14\Comp lab\tutorial 1\exercise 1\BUTADIENE_OPT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.531802,-1.498286,0. H,0,-1.23375,-2.31958,0. H,0,0.499569,-1.821006,0. C,0,-0.909474,-0.21785,0. H,0,-1.971896,0.046209,0. C,0,0.,0.935063,0. H,0,-0.504459,1.906704,0. C,0,1.333582,0.866008,0. H,0,1.887775,-0.061837,0. H,0,1.968923,1.739896,0. 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) 1.0807 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.335 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0947 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4685 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0948 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3354 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0808 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0804 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.1449 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.0462 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.8088 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.3914 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.2982 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3104 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.2944 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 125.3039 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 120.4018 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.8137 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.054 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.1323 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0 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 -0.531802 -1.498286 0.000000 2 1 0 -1.233750 -2.319580 0.000000 3 1 0 0.499569 -1.821006 0.000000 4 6 0 -0.909474 -0.217850 0.000000 5 1 0 -1.971896 0.046209 0.000000 6 6 0 0.000000 0.935063 0.000000 7 1 0 -0.504459 1.906704 0.000000 8 6 0 1.333582 0.866008 0.000000 9 1 0 1.887775 -0.061837 0.000000 10 1 0 1.968923 1.739896 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080396 0.000000 3 H 1.080682 1.803599 0.000000 4 C 1.334973 2.126599 2.134364 0.000000 5 H 2.111714 2.478269 3.097520 1.094745 0.000000 6 C 2.490783 3.480638 2.800979 1.468452 2.162969 7 H 3.405100 4.288746 3.860556 2.162815 2.369560 8 C 3.011568 4.091352 2.813472 2.491194 3.405621 9 H 2.813848 3.852444 2.240935 2.801596 3.861183 10 H 4.091387 5.170731 3.852145 3.481083 4.289362 6 7 8 9 10 6 C 0.000000 7 H 1.094790 0.000000 8 C 1.335369 2.112213 0.000000 9 H 2.134831 3.098054 1.080753 0.000000 10 H 2.127067 2.479000 1.080434 1.803559 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 -0.531802 -1.498286 0.000000 2 1 0 -1.233750 -2.319580 0.000000 3 1 0 0.499569 -1.821006 0.000000 4 6 0 -0.909474 -0.217850 0.000000 5 1 0 -1.971896 0.046209 0.000000 6 6 0 0.000000 0.935063 0.000000 7 1 0 -0.504459 1.906704 0.000000 8 6 0 1.333582 0.866008 0.000000 9 1 0 1.887775 -0.061837 0.000000 10 1 0 1.968923 1.739896 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7082025 5.8636732 4.5697238 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.004959809074 -2.831350028423 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 -2.331449177947 -4.383370857579 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 H3 Shell 3 S 6 bf 6 - 6 0.944048965807 -3.441202307071 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 C4 Shell 4 SP 6 bf 7 - 10 -1.718656629647 -0.411676708620 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 H5 Shell 5 S 6 bf 11 - 11 -3.726343282777 0.087322341163 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 C6 Shell 6 SP 6 bf 12 - 15 0.000000000000 1.767013238958 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 16 - 16 -0.953289486179 3.603148560475 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 C8 Shell 8 SP 6 bf 17 - 20 2.520104765050 1.636518380526 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 H9 Shell 9 S 6 bf 21 - 21 3.567377884821 -0.116854488574 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 3.720725138304 3.287927456941 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 70.7005890215 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: "\\icnas3.cc.ic.ac.uk\stl14\Comp lab\tutorial 1\exercise 1\BUTADIENE_OPT.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) = 0.469144011292E-01 A.U. after 2 cycles NFock= 1 Conv=0.38D-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=3.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=1.19D-02 Max=7.60D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=1.89D-03 Max=7.11D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=2.15D-04 Max=8.40D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.90D-05 Max=7.55D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=2.11D-06 Max=8.21D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 10 RMS=2.94D-07 Max=9.27D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 2 RMS=3.57D-08 Max=1.08D-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 32.79 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 -- -1.03445 -0.94040 -0.80965 -0.67668 -0.62059 Alpha occ. eigenvalues -- -0.55081 -0.52091 -0.45601 -0.43934 -0.43742 Alpha occ. eigenvalues -- -0.35171 Alpha virt. eigenvalues -- 0.01106 0.07397 0.16133 0.18988 0.21339 Alpha virt. eigenvalues -- 0.21559 0.21593 0.23006 0.23270 0.23402 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03445 -0.94040 -0.80965 -0.67668 -0.62059 1 1 C 1S 0.37246 -0.47509 0.36551 -0.23632 0.05432 2 1PX -0.01487 0.07047 0.05377 -0.17523 -0.33406 3 1PY 0.15488 -0.08134 -0.15796 0.31023 -0.19995 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.12423 -0.21205 0.21784 -0.19458 0.26291 6 3 H 1S 0.15127 -0.16799 0.23392 -0.26265 -0.14125 7 4 C 1S 0.50494 -0.32649 -0.29123 0.30667 -0.01078 8 1PX 0.11088 0.05354 0.05417 -0.21186 -0.43070 9 1PY -0.01513 0.24192 -0.32550 -0.04380 -0.05111 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.17949 -0.14377 -0.20642 0.26400 0.26146 12 6 C 1S 0.50420 0.32765 -0.29120 -0.30672 -0.01040 13 1PX 0.04001 0.22270 0.32917 0.00667 -0.05048 14 1PY -0.10451 0.10814 0.02312 -0.21579 0.43084 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.17920 0.14420 -0.20644 -0.26376 0.26164 17 8 C 1S 0.37144 0.47582 0.36568 0.23634 0.05416 18 1PX -0.15377 -0.09582 0.16607 0.34251 0.11611 19 1PY -0.02169 0.04949 -0.01550 -0.09776 0.37118 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.15091 0.16833 0.23398 0.26246 -0.14136 22 10 H 1S 0.12382 0.21227 0.21792 0.19479 0.26247 6 7 8 9 10 O O O O O Eigenvalues -- -0.55081 -0.52091 -0.45601 -0.43934 -0.43742 1 1 C 1S -0.01546 0.04070 -0.03630 0.00190 0.00000 2 1PX -0.27708 0.33433 0.37661 0.29800 0.00000 3 1PY 0.36965 0.36778 -0.15617 0.18294 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43750 5 2 H 1S -0.08493 -0.33740 -0.11955 -0.27510 0.00000 6 3 H 1S -0.28168 0.15339 0.28817 0.20869 0.00000 7 4 C 1S 0.01043 0.04931 0.08363 -0.05113 0.00000 8 1PX 0.06163 0.23481 -0.27757 -0.37897 0.00000 9 1PY -0.42679 -0.16755 0.22485 -0.23837 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.55599 11 5 H 1S -0.11679 -0.16713 0.31692 0.23580 0.00000 12 6 C 1S 0.01056 -0.04939 -0.08358 -0.05117 0.00000 13 1PX 0.42952 -0.21760 0.28322 0.14359 0.00000 14 1PY 0.03947 0.18955 -0.21768 0.42406 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.55552 16 7 H 1S -0.11679 0.16720 -0.31694 0.23573 0.00000 17 8 C 1S -0.01538 -0.04070 0.03632 0.00191 0.00000 18 1PX -0.42416 0.27983 -0.23956 -0.10852 0.00000 19 1PY 0.18329 0.41123 0.33004 -0.33218 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.43688 21 9 H 1S -0.28165 -0.15367 -0.28826 0.20853 0.00000 22 10 H 1S -0.08500 0.33765 0.11968 -0.27494 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35171 0.01106 0.07397 0.16133 0.18988 1 1 C 1S 0.00000 0.00000 0.00000 -0.01007 -0.09236 2 1PX 0.00000 0.00000 0.00000 0.09259 0.23856 3 1PY 0.00000 0.00000 0.00000 0.10692 -0.21668 4 1PZ -0.56508 0.55559 -0.42496 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.22265 0.08062 6 3 H 1S 0.00000 0.00000 0.00000 -0.09290 -0.24213 7 4 C 1S 0.00000 0.00000 0.00000 0.27638 -0.02290 8 1PX 0.00000 0.00000 0.00000 0.38154 0.30677 9 1PY 0.00000 0.00000 0.00000 0.44329 -0.26106 10 1PZ -0.42444 -0.43697 0.56549 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.05681 0.39974 12 6 C 1S 0.00000 0.00000 0.00000 -0.27644 -0.02245 13 1PX 0.00000 0.00000 0.00000 0.34195 0.32578 14 1PY 0.00000 0.00000 0.00000 0.47448 -0.23714 15 1PZ 0.42505 -0.43741 -0.56515 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 -0.05708 0.39920 17 8 C 1S 0.00000 0.00000 0.00000 0.01018 -0.09271 18 1PX 0.00000 0.00000 0.00000 0.08214 0.26679 19 1PY 0.00000 0.00000 0.00000 0.11499 -0.18140 20 1PZ 0.56557 0.55592 0.42453 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.09300 -0.24190 22 10 H 1S 0.00000 0.00000 0.00000 -0.22257 0.08048 16 17 18 19 20 V V V V V Eigenvalues -- 0.21339 0.21559 0.21593 0.23006 0.23270 1 1 C 1S -0.12816 0.15861 0.12931 0.42483 0.19008 2 1PX -0.17030 -0.24670 0.19516 0.10543 -0.29014 3 1PY -0.07199 0.36999 0.43222 -0.14845 -0.24865 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.06234 -0.02089 0.33849 -0.32289 -0.45883 6 3 H 1S 0.26002 0.22432 -0.16961 -0.39217 0.05491 7 4 C 1S 0.34451 -0.28371 -0.27876 -0.01858 0.04245 8 1PX -0.17881 -0.14949 -0.03749 -0.08696 0.25109 9 1PY 0.13606 0.30180 0.24551 0.11810 0.10442 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S -0.45202 0.01410 0.10572 -0.07498 0.15587 12 6 C 1S -0.34869 0.31748 -0.23488 -0.01733 -0.03875 13 1PX 0.17070 0.35773 -0.20641 -0.13485 0.04395 14 1PY -0.14302 -0.07121 -0.02798 0.05733 0.27161 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.45419 -0.02815 0.09610 -0.07595 -0.16007 17 8 C 1S 0.13048 -0.17512 0.10638 0.42491 -0.19182 18 1PX -0.03517 0.46147 -0.31791 0.17027 -0.17242 19 1PY -0.18679 -0.11596 -0.30515 -0.06834 -0.34390 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S -0.26328 -0.20021 -0.19343 -0.39314 -0.05730 22 10 H 1S 0.06682 -0.02105 0.33727 -0.32332 0.46193 21 22 V V Eigenvalues -- 0.23402 0.24474 1 1 C 1S 0.14885 -0.36640 2 1PX -0.33063 -0.17993 3 1PY 0.07716 0.03708 4 1PZ 0.00000 0.00000 5 2 H 1S -0.24727 0.15248 6 3 H 1S 0.18449 0.41348 7 4 C 1S -0.30147 -0.02232 8 1PX 0.22380 0.23628 9 1PY 0.13697 -0.18714 10 1PZ 0.00000 0.00000 11 5 H 1S 0.33613 0.21730 12 6 C 1S -0.30080 0.02296 13 1PX -0.08005 -0.23641 14 1PY -0.24599 0.18633 15 1PZ 0.00000 0.00000 16 7 H 1S 0.33342 -0.21756 17 8 C 1S 0.14628 0.36532 18 1PX -0.15294 0.07825 19 1PY 0.29894 -0.16625 20 1PZ 0.00000 0.00000 21 9 H 1S 0.18305 -0.41284 22 10 H 1S -0.24177 -0.15199 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12010 2 1PX 0.01737 1.13915 3 1PY -0.06062 0.02429 1.04308 4 1PZ 0.00000 0.00000 0.00000 1.02145 5 2 H 1S 0.55660 -0.55016 -0.59599 0.00000 0.85171 6 3 H 1S 0.55316 0.78352 -0.21526 0.00000 -0.00070 7 4 C 1S 0.32477 -0.13291 0.49526 0.00000 -0.01488 8 1PX 0.16058 0.06001 0.21563 0.00000 -0.00963 9 1PY -0.48160 0.20081 -0.54417 0.00000 0.00495 10 1PZ 0.00000 0.00000 0.00000 0.96618 0.00000 11 5 H 1S -0.00907 0.01721 -0.01855 0.00000 -0.02252 12 6 C 1S -0.00324 -0.01801 -0.01241 0.00000 0.05301 13 1PX -0.00082 0.01238 0.01806 0.00000 -0.04309 14 1PY 0.01673 0.00226 0.02830 0.00000 -0.06711 15 1PZ 0.00000 0.00000 0.00000 0.00571 0.00000 16 7 H 1S 0.03978 -0.01128 0.05088 0.00000 -0.01326 17 8 C 1S -0.01938 -0.01386 -0.00485 0.00000 0.00666 18 1PX 0.00150 -0.01163 0.00894 0.00000 0.00275 19 1PY 0.01461 0.01622 -0.00561 0.00000 -0.00468 20 1PZ 0.00000 0.00000 0.00000 -0.25691 0.00000 21 9 H 1S 0.00204 0.00736 0.00990 0.00000 -0.00269 22 10 H 1S 0.00666 0.00520 -0.00159 0.00000 0.00714 6 7 8 9 10 6 3 H 1S 0.84846 7 4 C 1S 0.00428 1.10536 8 1PX -0.00697 -0.05843 1.05615 9 1PY 0.01845 0.02714 -0.02557 0.97367 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97855 11 5 H 1S 0.08909 0.56164 -0.78257 0.19534 0.00000 12 6 C 1S -0.02034 0.26355 0.31756 0.35513 0.00000 13 1PX 0.01647 -0.27137 -0.20627 -0.33797 0.00000 14 1PY 0.02196 -0.39152 -0.39547 -0.38198 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.25691 16 7 H 1S 0.00664 -0.02342 -0.01940 -0.01615 0.00000 17 8 C 1S 0.00205 -0.00326 -0.01648 -0.00312 0.00000 18 1PX -0.00791 0.00790 0.02286 0.02059 0.00000 19 1PY -0.00948 0.02039 0.00476 0.01784 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00570 21 9 H 1S 0.03306 -0.02033 -0.01752 -0.02112 0.00000 22 10 H 1S -0.00269 0.05297 0.05520 0.05751 0.00000 11 12 13 14 15 11 5 H 1S 0.86233 12 6 C 1S -0.02344 1.10544 13 1PX 0.01119 -0.03995 0.98962 14 1PY 0.02263 0.05052 -0.04147 1.04009 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97854 16 7 H 1S -0.01268 0.56167 -0.37221 0.71555 0.00000 17 8 C 1S 0.03978 0.32471 0.50571 -0.04399 0.00000 18 1PX -0.05213 -0.51255 -0.60581 0.05619 0.00000 19 1PY -0.00087 0.01391 0.04136 0.12150 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96618 21 9 H 1S 0.00663 0.00423 -0.01961 0.00248 0.00000 22 10 H 1S -0.01326 -0.01492 -0.00711 0.00821 0.00000 16 17 18 19 20 16 7 H 1S 0.86234 17 8 C 1S -0.00911 1.12019 18 1PX 0.02211 0.06296 1.03717 19 1PY -0.01241 -0.00277 -0.00010 1.14494 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02146 21 9 H 1S 0.08905 0.55319 0.39178 -0.71184 0.00000 22 10 H 1S -0.02251 0.55665 0.45142 0.67385 0.00000 21 22 21 9 H 1S 0.84848 22 10 H 1S -0.00070 0.85172 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12010 2 1PX 0.00000 1.13915 3 1PY 0.00000 0.00000 1.04308 4 1PZ 0.00000 0.00000 0.00000 1.02145 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85171 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 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 3 H 1S 0.84846 7 4 C 1S 0.00000 1.10536 8 1PX 0.00000 0.00000 1.05615 9 1PY 0.00000 0.00000 0.00000 0.97367 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97855 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 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 H 1S 0.86233 12 6 C 1S 0.00000 1.10544 13 1PX 0.00000 0.00000 0.98962 14 1PY 0.00000 0.00000 0.00000 1.04009 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97854 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 0.86234 17 8 C 1S 0.00000 1.12019 18 1PX 0.00000 0.00000 1.03717 19 1PY 0.00000 0.00000 0.00000 1.14494 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02146 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 0.84848 22 10 H 1S 0.00000 0.85172 Gross orbital populations: 1 1 1 C 1S 1.12010 2 1PX 1.13915 3 1PY 1.04308 4 1PZ 1.02145 5 2 H 1S 0.85171 6 3 H 1S 0.84846 7 4 C 1S 1.10536 8 1PX 1.05615 9 1PY 0.97367 10 1PZ 0.97855 11 5 H 1S 0.86233 12 6 C 1S 1.10544 13 1PX 0.98962 14 1PY 1.04009 15 1PZ 0.97854 16 7 H 1S 0.86234 17 8 C 1S 1.12019 18 1PX 1.03717 19 1PY 1.14494 20 1PZ 1.02146 21 9 H 1S 0.84848 22 10 H 1S 0.85172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323783 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851710 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848463 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113728 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862329 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113686 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.862339 0.000000 0.000000 0.000000 8 C 0.000000 4.323757 0.000000 0.000000 9 H 0.000000 0.000000 0.848483 0.000000 10 H 0.000000 0.000000 0.000000 0.851721 Mulliken charges: 1 1 C -0.323783 2 H 0.148290 3 H 0.151537 4 C -0.113728 5 H 0.137671 6 C -0.113686 7 H 0.137661 8 C -0.323757 9 H 0.151517 10 H 0.148279 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023956 4 C 0.023943 6 C 0.023974 8 C -0.023961 APT charges: 1 1 C -0.417634 2 H 0.198353 3 H 0.158518 4 C -0.087986 5 H 0.148761 6 C -0.088017 7 H 0.148743 8 C -0.417598 9 H 0.158512 10 H 0.198346 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060764 4 C 0.060776 6 C 0.060726 8 C -0.060739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0573 Y= 0.0450 Z= 0.0000 Tot= 0.0729 N-N= 7.070058902155D+01 E-N=-1.145163802423D+02 KE=-1.311504209268D+01 Symmetry A' KE=-1.164030097359D+01 Symmetry A" KE=-1.474741119088D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034451 -1.014446 2 O -0.940400 -0.918051 3 O -0.809646 -0.795569 4 O -0.676675 -0.666210 5 O -0.620588 -0.584006 6 O -0.550806 -0.482123 7 O -0.520911 -0.489663 8 O -0.456010 -0.443494 9 O -0.439342 -0.426588 10 O -0.437422 -0.402456 11 O -0.351712 -0.334915 12 V 0.011063 -0.246687 13 V 0.073975 -0.204901 14 V 0.161333 -0.165104 15 V 0.189883 -0.192172 16 V 0.213395 -0.227057 17 V 0.215593 -0.130358 18 V 0.215935 -0.165257 19 V 0.230056 -0.221605 20 V 0.232701 -0.178883 21 V 0.234019 -0.179207 22 V 0.244739 -0.191793 Total kinetic energy from orbitals=-1.311504209268D+01 Exact polarizability: 44.250 6.683 47.423 0.000 0.000 6.697 Approx polarizability: 31.806 0.126 31.844 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 --- -82.7326 -11.8397 -3.2728 -0.0024 -0.0015 0.0485 Low frequencies --- 10.5281 283.1778 479.4887 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.5965930 1.6211696 6.0195507 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 -- -82.6395 283.1771 479.4885 Red. masses -- 1.5052 2.5509 1.1349 Frc consts -- 0.0061 0.1205 0.1537 IR Inten -- 0.0000 0.5847 7.9223 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 1 0.00 0.00 0.46 0.29 0.40 0.00 0.00 0.00 -0.39 4 6 0.00 0.00 -0.13 -0.08 0.06 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 -0.50 -0.09 -0.07 0.00 0.00 0.00 0.22 6 6 0.00 0.00 0.13 -0.08 0.06 0.00 0.00 0.00 -0.07 7 1 0.00 0.00 0.50 0.04 0.11 0.00 0.00 0.00 0.22 8 6 0.00 0.00 -0.08 -0.09 -0.23 0.00 0.00 0.00 0.04 9 1 0.00 0.00 -0.46 -0.32 -0.37 0.00 0.00 0.00 -0.39 10 1 0.00 0.00 0.11 0.13 -0.40 0.00 0.00 0.00 0.54 4 5 6 A' A" A' Frequencies -- 559.1690 680.8529 910.5588 Red. masses -- 2.3535 1.3048 1.5086 Frc consts -- 0.4336 0.3564 0.7369 IR Inten -- 0.1812 0.0000 4.4458 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 1 -0.15 -0.49 0.00 0.00 0.00 -0.40 -0.10 -0.39 0.00 4 6 0.23 -0.02 0.00 0.00 0.00 -0.12 0.06 0.06 0.00 5 1 0.18 -0.09 0.00 0.00 0.00 -0.12 0.02 -0.06 0.00 6 6 -0.07 0.22 0.00 0.00 0.00 0.12 -0.04 -0.07 0.00 7 1 -0.13 0.16 0.00 0.00 0.00 0.12 0.06 -0.01 0.00 8 6 -0.10 -0.03 0.00 0.00 0.00 -0.01 -0.06 -0.11 0.00 9 1 -0.45 -0.26 0.00 0.00 0.00 0.40 0.35 0.19 0.00 10 1 0.23 -0.28 0.00 0.00 0.00 -0.56 -0.50 0.25 0.00 7 8 9 A" A" A" Frequencies -- 937.9249 985.7963 1042.0396 Red. masses -- 1.1599 1.4434 1.3553 Frc consts -- 0.6012 0.8264 0.8671 IR Inten -- 40.5488 0.0001 0.0298 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 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 -0.51 4 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 -0.04 5 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 -0.02 6 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 0.04 7 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 0.02 8 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.12 9 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 0.50 10 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 0.47 10 11 12 A' A" A' Frequencies -- 1043.9300 1048.9803 1132.8053 Red. masses -- 1.5816 1.3259 1.7310 Frc consts -- 1.0155 0.8596 1.3088 IR Inten -- 28.3870 157.4639 0.2482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 0.00 0.00 0.00 -0.11 -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 1 0.09 0.40 0.00 0.00 0.00 0.50 0.07 0.34 0.00 4 6 0.11 0.01 0.00 0.00 0.00 0.03 0.16 0.05 0.00 5 1 0.14 0.19 0.00 0.00 0.00 0.05 0.26 0.53 0.00 6 6 -0.01 0.10 0.00 0.00 0.00 0.03 -0.01 -0.17 0.00 7 1 0.15 0.18 0.00 0.00 0.00 0.05 -0.45 -0.37 0.00 8 6 -0.04 -0.11 0.00 0.00 0.00 -0.12 -0.07 0.03 0.00 9 1 0.36 0.18 0.00 0.00 0.00 0.51 -0.31 -0.15 0.00 10 1 -0.45 0.23 0.00 0.00 0.00 0.48 -0.01 -0.04 0.00 13 14 15 A' A' A' Frequencies -- 1268.7816 1299.5742 1330.9451 Red. masses -- 1.1184 1.2640 1.1004 Frc consts -- 1.0608 1.2577 1.1485 IR Inten -- 0.5093 0.0111 10.2212 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 1 0.03 0.25 0.00 -0.07 -0.34 0.00 -0.17 -0.43 0.00 4 6 0.04 0.02 0.00 -0.09 -0.04 0.00 0.00 0.04 0.00 5 1 -0.14 -0.63 0.00 0.09 0.59 0.00 -0.06 -0.19 0.00 6 6 0.01 0.04 0.00 0.01 0.09 0.00 0.04 0.01 0.00 7 1 -0.58 -0.28 0.00 -0.55 -0.22 0.00 -0.17 -0.11 0.00 8 6 0.04 -0.04 0.00 0.02 -0.05 0.00 0.05 -0.01 0.00 9 1 0.24 0.09 0.00 0.31 0.14 0.00 -0.38 -0.27 0.00 10 1 0.08 -0.06 0.00 0.09 -0.07 0.00 -0.38 0.30 0.00 16 17 18 A' A' A' Frequencies -- 1351.5697 1774.9917 1779.0173 Red. masses -- 1.2899 8.9813 8.2136 Frc consts -- 1.3883 16.6718 15.3160 IR Inten -- 31.9734 0.2041 0.1473 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.00 -0.07 0.27 0.00 -0.13 0.43 0.00 2 1 -0.42 0.32 0.00 0.07 0.12 0.00 0.18 0.16 0.00 3 1 0.17 0.39 0.00 -0.16 0.02 0.00 -0.26 0.03 0.00 4 6 -0.06 -0.07 0.00 -0.01 -0.36 0.00 0.12 -0.50 0.00 5 1 0.01 0.14 0.00 0.10 -0.21 0.00 0.24 0.16 0.00 6 6 0.05 0.07 0.00 0.55 0.09 0.00 -0.32 0.04 0.00 7 1 -0.13 -0.04 0.00 0.16 -0.17 0.00 0.18 0.22 0.00 8 6 0.07 -0.02 0.00 -0.46 0.02 0.00 0.29 -0.02 0.00 9 1 -0.34 -0.26 0.00 -0.09 0.25 0.00 0.05 -0.16 0.00 10 1 -0.41 0.34 0.00 -0.14 -0.19 0.00 0.06 0.15 0.00 19 20 21 A' A' A' Frequencies -- 2719.5495 2722.2413 2744.4120 Red. masses -- 1.0795 1.0846 1.0823 Frc consts -- 4.7041 4.7357 4.8029 IR Inten -- 31.1191 1.1144 49.0776 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.00 -0.06 -0.01 0.00 -0.03 -0.01 0.00 2 1 -0.22 -0.29 0.00 0.27 0.36 0.00 0.18 0.24 0.00 3 1 -0.38 0.14 0.00 0.45 -0.17 0.00 0.23 -0.09 0.00 4 6 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.04 0.01 0.00 5 1 0.37 -0.09 0.00 -0.33 0.08 0.00 0.56 -0.15 0.00 6 6 0.01 -0.02 0.00 0.02 -0.01 0.00 0.02 -0.04 0.00 7 1 -0.19 0.37 0.00 -0.14 0.26 0.00 -0.28 0.52 0.00 8 6 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 9 1 0.26 -0.38 0.00 0.25 -0.36 0.00 -0.15 0.21 0.00 10 1 -0.26 -0.31 0.00 -0.26 -0.31 0.00 0.19 0.23 0.00 22 23 24 A' A' A' Frequencies -- 2753.8621 2782.6632 2789.2298 Red. masses -- 1.0851 1.0552 1.0544 Frc consts -- 4.8485 4.8142 4.8330 IR Inten -- 134.3015 141.5596 74.0855 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 -0.05 0.00 2 1 0.14 0.19 0.00 -0.32 -0.37 0.00 0.34 0.39 0.00 3 1 0.20 -0.08 0.00 0.46 -0.14 0.00 -0.48 0.15 0.00 4 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.62 -0.16 0.00 0.04 -0.01 0.00 -0.02 0.01 0.00 6 6 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.29 -0.55 0.00 -0.02 0.04 0.00 -0.01 0.02 0.00 8 6 0.00 0.03 0.00 0.05 0.00 0.00 0.04 0.00 0.00 9 1 0.12 -0.17 0.00 -0.26 0.43 0.00 -0.25 0.41 0.00 10 1 -0.14 -0.17 0.00 -0.30 -0.42 0.00 -0.29 -0.40 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 -- 87.15103 307.78339 394.93442 X 0.61946 0.78503 0.00000 Y 0.78503 -0.61946 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99384 0.28141 0.21931 Rotational constants (GHZ): 20.70820 5.86367 4.56972 1 imaginary frequencies ignored. Zero-point vibrational energy 205886.6 (Joules/Mol) 49.20809 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.43 689.88 804.52 979.59 1310.09 (Kelvin) 1349.46 1418.34 1499.26 1501.98 1509.25 1629.85 1825.49 1869.80 1914.93 1944.60 2553.81 2559.61 3912.82 3916.69 3948.59 3962.19 4003.63 4013.07 Zero-point correction= 0.078418 (Hartree/Particle) Thermal correction to Energy= 0.082535 Thermal correction to Enthalpy= 0.083479 Thermal correction to Gibbs Free Energy= 0.052313 Sum of electronic and zero-point Energies= 0.125332 Sum of electronic and thermal Energies= 0.129449 Sum of electronic and thermal Enthalpies= 0.130393 Sum of electronic and thermal Free Energies= 0.099228 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.791 14.151 65.593 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.014 8.189 3.834 Vibration 1 0.682 1.705 1.514 Vibration 2 0.836 1.296 0.711 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.866090D-24 -24.062437 -55.405808 Total V=0 0.101695D+13 12.007301 27.647831 Vib (Bot) 0.150516D-35 -35.822417 -82.484163 Vib (Bot) 1 0.677802D+00 -0.168897 -0.388899 Vib (Bot) 2 0.348955D+00 -0.457230 -1.052812 Vib (Bot) 3 0.278177D+00 -0.555678 -1.279496 Vib (V=0) 0.176734D+01 0.247321 0.569477 Vib (V=0) 1 0.134227D+01 0.127839 0.294361 Vib (V=0) 2 0.110973D+01 0.045217 0.104116 Vib (V=0) 3 0.107217D+01 0.030265 0.069688 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368441D+05 4.566368 10.514450 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092891 -0.000371856 0.000000000 2 1 0.000011246 -0.000005862 0.000000000 3 1 0.000033966 -0.000035166 0.000000000 4 6 -0.000124623 0.000454422 0.000000000 5 1 0.000056823 -0.000007382 0.000000000 6 6 0.000015937 0.000042417 0.000000000 7 1 0.000083222 -0.000069852 0.000000000 8 6 -0.000107421 0.000009873 0.000000000 9 1 -0.000015737 0.000009861 0.000000000 10 1 -0.000046305 -0.000026455 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454422 RMS 0.000115968 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000435087 RMS 0.000086796 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 0.02609 0.02668 Eigenvalues --- 0.04662 0.04665 0.08556 0.08612 0.10520 Eigenvalues --- 0.10526 0.11166 0.11552 0.13745 0.16943 Eigenvalues --- 0.26848 0.26927 0.27679 0.27883 0.28075 Eigenvalues --- 0.28147 0.43025 0.77109 0.78403 Eigenvalue 1 is -9.49D-04 should be greater than 0.000000 Eigenvector: D6 D5 D8 D7 D11 1 0.51725 0.49951 0.49948 0.48174 0.02234 D3 D12 D1 D2 D10 1 0.02231 0.01122 0.01121 -0.00757 -0.00752 Angle between quadratic step and forces= 37.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029188 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.08D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04165 0.00000 0.00000 -0.00007 -0.00007 2.04158 R2 2.04219 0.00004 0.00000 0.00008 0.00008 2.04228 R3 2.52273 0.00044 0.00000 0.00061 0.00061 2.52334 R4 2.06877 -0.00006 0.00000 -0.00027 -0.00027 2.06849 R5 2.77497 -0.00007 0.00000 -0.00021 -0.00021 2.77476 R6 2.06885 -0.00010 0.00000 -0.00036 -0.00036 2.06849 R7 2.52348 -0.00017 0.00000 -0.00014 -0.00014 2.52334 R8 2.04233 -0.00002 0.00000 -0.00005 -0.00005 2.04228 R9 2.04173 -0.00005 0.00000 -0.00014 -0.00014 2.04158 A1 1.97475 -0.00002 0.00000 -0.00007 -0.00007 1.97469 A2 2.14756 0.00000 0.00000 -0.00006 -0.00006 2.14751 A3 2.16087 0.00002 0.00000 0.00012 0.00012 2.16099 A4 2.10123 0.00001 0.00000 -0.00007 -0.00007 2.10116 A5 2.18687 -0.00001 0.00000 -0.00011 -0.00011 2.18676 A6 1.99509 0.00000 0.00000 0.00018 0.00018 1.99527 A7 1.99481 0.00006 0.00000 0.00046 0.00046 1.99527 A8 2.18697 -0.00004 0.00000 -0.00021 -0.00021 2.18676 A9 2.10141 -0.00002 0.00000 -0.00025 -0.00025 2.10116 A10 2.16096 0.00000 0.00000 0.00004 0.00004 2.16099 A11 2.14770 -0.00002 0.00000 -0.00019 -0.00019 2.14751 A12 1.97453 0.00002 0.00000 0.00015 0.00015 1.97469 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.000747 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-2.101860D-07 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) 1.0807 -DE/DX = 0.0 ! ! R3 R(1,4) 1.335 -DE/DX = 0.0004 ! ! R4 R(4,5) 1.0947 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4685 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.0948 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.3354 -DE/DX = -0.0002 ! ! R8 R(8,9) 1.0808 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1449 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0462 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.8088 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3914 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2982 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3104 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.2944 -DE/DX = 0.0001 ! ! A8 A(4,6,8) 125.3039 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.4018 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.8137 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.054 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1323 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RPM6|ZDO|C4H6|STL14|17-Jan-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.531802,-1.498286,0.|H,-1.23375,-2.31958,0.|H,0 .499569,-1.821006,0.|C,-0.909474,-0.21785,0.|H,-1.971896,0.046209,0.|C ,0.,0.935063,0.|H,-0.504459,1.906704,0.|C,1.333582,0.866008,0.|H,1.887 775,-0.061837,0.|H,1.968923,1.739896,0.||Version=EM64W-G09RevD.01|Stat e=1-A'|HF=0.0469144|RMSD=3.798e-010|RMSF=1.160e-004|ZeroPoint=0.078418 1|Thermal=0.0825348|Dipole=-0.0225459,0.0177213,0.|DipoleDeriv=-0.3847 694,-0.0314374,0.,-0.0997557,-0.46616,0.,0.,0.,-0.401973,0.182698,0.12 72418,0.,0.0579562,0.2391091,0.,0.,0.,0.1732505,0.1358913,-0.137381,0. ,-0.0192363,0.1467361,0.,0.,0.,0.1929262,-0.0384835,0.1437828,0.,0.115 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THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE 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 Jan 17 14:33:59 2017.