Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11728. 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 27-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\Butadiene pm6 optimisation.c hk 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 -4.39771 -0.90822 0. H -4.66337 -0.44596 -0.9277 C -4.73766 -0.31671 1.17094 H -5.27082 0.611 1.17094 H -4.47199 -0.77897 2.09865 C -3.63035 -2.24342 0. H -3.36468 -2.70568 -0.9277 C -3.2904 -2.83494 1.17094 H -3.55331 -2.37746 2.1018 H -2.75724 -3.76263 1.16459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(1,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(1,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 0.0 estimate D2E/DX2 ! ! D9 D(1,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(1,6,8,10) 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 -4.397706 -0.908222 0.000000 2 1 0 -4.663372 -0.445961 -0.927705 3 6 0 -4.737656 -0.316707 1.170944 4 1 0 -5.270820 0.610998 1.170944 5 1 0 -4.471990 -0.778968 2.098649 6 6 0 -3.630348 -2.243423 0.000000 7 1 0 -3.364681 -2.705684 -0.927705 8 6 0 -3.290397 -2.834938 1.170944 9 1 0 -3.553313 -2.377464 2.101801 10 1 0 -2.757243 -3.762626 1.164587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.103938 0.000000 4 H 2.107479 2.427032 1.070000 0.000000 5 H 2.103938 3.050630 1.070000 1.852234 0.000000 6 C 1.540000 2.271265 2.511867 3.494278 2.693941 7 H 2.271265 2.606327 3.463611 4.363264 3.754622 8 C 2.511867 3.463611 2.904487 3.974487 2.546333 9 H 2.699859 3.760431 2.552623 3.570326 1.843683 10 H 3.492135 4.360193 3.974473 5.044472 3.565816 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053066 1.070000 0.000000 10 H 2.103938 2.421527 1.070000 1.852234 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 -0.624397 0.770183 0.000000 2 1 0 -1.552102 1.303347 0.000000 3 6 0 0.546548 1.452427 0.000000 4 1 0 0.546548 2.522427 0.000000 5 1 0 1.474253 0.919263 0.000000 6 6 0 -0.624397 -0.769817 0.000000 7 1 0 -1.552102 -1.302980 0.000000 8 6 0 0.546548 -1.452060 0.000000 9 1 0 1.477404 -0.924418 0.000000 10 1 0 0.540190 -2.522041 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1785420 6.1032652 4.6298798 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.179939060484 1.455435731168 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 -2.933047291415 2.462969184107 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 1.032825323530 2.744688906213 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 1.032825323530 4.766695870967 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 H5 Shell 5 S 6 bf 11 - 11 2.785933554461 1.737155427474 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 -1.179939060484 -1.454742524854 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 -2.933047291415 -2.462275987209 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 1.032825323530 -2.743995709315 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 2.791888780704 -1.746895938488 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 1.020811767585 -4.765966976123 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 70.7445898072 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=2.22D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.556471938730E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0042 ********************************************************************** 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 -- -1.02974 -0.93515 -0.79716 -0.67862 -0.62888 Alpha occ. eigenvalues -- -0.54376 -0.52146 -0.46253 -0.44596 -0.42800 Alpha occ. eigenvalues -- -0.35271 Alpha virt. eigenvalues -- 0.01109 0.06532 0.14707 0.18992 0.20941 Alpha virt. eigenvalues -- 0.21615 0.21823 0.22638 0.23489 0.23694 Alpha virt. eigenvalues -- 0.24974 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.02974 -0.93515 -0.79716 -0.67862 -0.62888 1 1 C 1S 0.47576 0.33695 0.33503 0.31127 -0.01611 2 1PX 0.11565 0.11039 -0.23997 -0.16603 -0.22622 3 1PY -0.04074 0.20972 -0.17775 0.16047 0.33955 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.16875 0.16057 0.22934 0.29115 0.22739 6 3 C 1S 0.39543 0.46848 -0.33494 -0.26048 0.07119 7 1PX -0.10461 -0.11507 -0.17355 -0.30222 -0.14357 8 1PY -0.10440 -0.00543 -0.07391 -0.10041 0.38367 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.13749 0.21683 -0.20072 -0.19570 0.27892 11 5 H 1S 0.18081 0.15784 -0.24068 -0.23957 -0.17776 12 6 C 1S 0.47614 -0.33637 0.33517 -0.31106 -0.01721 13 1PX 0.11567 -0.11014 -0.23991 0.16595 -0.22593 14 1PY 0.04047 0.21019 0.17773 0.16065 -0.33894 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.16899 -0.16054 0.22940 -0.29106 0.22649 17 8 C 1S 0.39580 -0.46823 -0.33484 0.26057 0.07058 18 1PX -0.10494 0.11528 -0.17357 0.30252 -0.14369 19 1PY 0.10408 -0.00472 0.07410 -0.10008 -0.38336 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.18030 -0.15748 -0.24095 0.24081 -0.17691 22 10 H 1S 0.13804 -0.21737 -0.20025 0.19449 0.27906 6 7 8 9 10 O O O O O Eigenvalues -- -0.54376 -0.52146 -0.46253 -0.44596 -0.42800 1 1 C 1S -0.00360 -0.06371 0.06306 0.06095 0.00000 2 1PX -0.38346 -0.28805 -0.34409 0.10108 0.00000 3 1PY -0.20419 0.02137 -0.00738 -0.47584 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.54805 5 2 H 1S 0.17290 0.15760 0.28507 -0.22834 0.00000 6 3 C 1S 0.00965 -0.04331 -0.00978 0.00780 0.00000 7 1PX 0.44011 0.02770 0.41614 -0.04588 0.00000 8 1PY 0.08896 0.49776 -0.14263 0.32149 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.44646 10 4 H 1S 0.07775 0.33706 -0.10944 0.26666 0.00000 11 5 H 1S 0.27058 -0.14923 0.30074 -0.18032 0.00000 12 6 C 1S -0.00234 0.06460 -0.06309 0.06063 0.00000 13 1PX -0.38255 0.29243 0.34295 0.09650 0.00000 14 1PY 0.20404 0.02121 -0.00132 0.47616 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.54833 16 7 H 1S 0.17311 -0.15994 -0.28665 -0.22528 0.00000 17 8 C 1S 0.00997 0.04374 0.00957 0.00759 0.00000 18 1PX 0.44151 -0.03128 -0.41429 -0.04178 0.00000 19 1PY -0.08419 0.49795 -0.14547 -0.32180 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.44683 21 9 H 1S 0.27384 0.14551 -0.30130 -0.17690 0.00000 22 10 H 1S 0.07304 -0.33712 0.11327 0.26691 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35271 0.01109 0.06532 0.14707 0.18992 1 1 C 1S 0.00000 0.00000 0.00000 -0.32118 0.06696 2 1PX 0.00000 0.00000 0.00000 0.03653 0.40993 3 1PY 0.00000 0.00000 0.00000 0.59413 0.05067 4 1PZ 0.43093 -0.44635 0.56099 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.02043 0.30591 6 3 C 1S 0.00000 0.00000 0.00000 0.01341 -0.08669 7 1PX 0.00000 0.00000 0.00000 0.01057 0.39963 8 1PY 0.00000 0.00000 0.00000 0.08521 0.07451 9 1PZ 0.56090 0.54804 -0.43097 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 -0.17541 -0.00542 11 5 H 1S 0.00000 0.00000 0.00000 0.06022 -0.24620 12 6 C 1S 0.00000 0.00000 0.00000 0.32037 0.06660 13 1PX 0.00000 0.00000 0.00000 -0.03775 0.40837 14 1PY 0.00000 0.00000 0.00000 0.59475 -0.04793 15 1PZ -0.43050 -0.44693 -0.56059 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 -0.02068 0.30597 17 8 C 1S 0.00000 0.00000 0.00000 -0.01271 -0.08535 18 1PX 0.00000 0.00000 0.00000 -0.01132 0.39720 19 1PY 0.00000 0.00000 0.00000 0.08551 -0.07620 20 1PZ -0.56069 0.54834 0.43046 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 -0.05968 -0.24474 22 10 H 1S 0.00000 0.00000 0.00000 0.17543 -0.00643 16 17 18 19 20 V V V V V Eigenvalues -- 0.20941 0.21615 0.21823 0.22638 0.23489 1 1 C 1S -0.37323 -0.28379 -0.19737 0.02667 0.03753 2 1PX -0.25760 -0.09752 0.33864 -0.18665 -0.05117 3 1PY -0.13380 -0.17449 -0.06917 0.00325 0.22556 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.14412 0.20726 0.45201 -0.15254 -0.15794 6 3 C 1S 0.17314 0.14131 0.02612 0.41812 -0.27208 7 1PX -0.37758 -0.07766 0.19254 0.16192 0.07086 8 1PY -0.23151 -0.40547 -0.14826 0.03337 -0.34403 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.08657 0.28505 0.12115 -0.32805 0.48756 11 5 H 1S 0.09247 -0.22751 -0.29354 -0.35981 -0.00458 12 6 C 1S 0.38348 -0.28546 0.17321 0.02630 -0.03016 13 1PX 0.26265 -0.05887 -0.34692 -0.18771 0.04614 14 1PY -0.13959 0.17257 -0.05479 -0.00297 0.21877 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S -0.15035 0.23895 -0.43450 -0.15276 0.14673 17 8 C 1S -0.17784 0.13729 -0.01452 0.42008 0.26653 18 1PX 0.37989 -0.04240 -0.19839 0.16148 -0.06644 19 1PY -0.25002 0.40996 -0.10999 -0.03459 -0.33410 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S -0.08342 -0.25880 0.27209 -0.36108 0.00009 22 10 H 1S -0.09973 0.29258 -0.09405 -0.32946 -0.47487 21 22 V V Eigenvalues -- 0.23694 0.24974 1 1 C 1S -0.26499 -0.01363 2 1PX 0.11393 0.26292 3 1PY -0.22173 -0.06600 4 1PZ 0.00000 0.00000 5 2 H 1S 0.34321 0.20122 6 3 C 1S 0.14924 -0.32785 7 1PX -0.22827 -0.18756 8 1PY 0.22287 0.15814 9 1PZ 0.00000 0.00000 10 4 H 1S -0.29899 0.07751 11 5 H 1S 0.14888 0.46331 12 6 C 1S -0.26733 0.01499 13 1PX 0.11322 -0.26150 14 1PY 0.22905 -0.06684 15 1PZ 0.00000 0.00000 16 7 H 1S 0.34729 -0.20136 17 8 C 1S 0.15841 0.32591 18 1PX -0.23446 0.18785 19 1PY -0.23351 0.15417 20 1PZ 0.00000 0.00000 21 9 H 1S 0.15123 -0.46091 22 10 H 1S -0.31528 -0.07857 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12208 2 1PX -0.06405 1.04104 3 1PY 0.01224 -0.03155 0.97381 4 1PZ 0.00000 0.00000 0.00000 0.97212 5 2 H 1S 0.58317 -0.70088 0.36915 0.00000 0.86293 6 3 C 1S 0.30826 0.43579 0.23503 0.00000 -0.00848 7 1PX -0.43670 -0.45015 -0.31357 0.00000 0.02600 8 1PY -0.27025 -0.32195 -0.05808 0.00000 0.00465 9 1PZ 0.00000 0.00000 0.00000 0.97277 0.00000 10 4 H 1S -0.01317 -0.00979 0.00821 0.00000 -0.01419 11 5 H 1S 0.00675 -0.01281 -0.01028 0.00000 0.08132 12 6 C 1S 0.24907 0.00633 -0.46361 0.00000 -0.02666 13 1PX 0.00618 0.07311 0.00132 0.00000 -0.00115 14 1PY 0.46389 -0.00107 -0.69249 0.00000 -0.03887 15 1PZ 0.00000 0.00000 0.00000 0.22999 0.00000 16 7 H 1S -0.02667 -0.00118 0.03884 0.00000 -0.00688 17 8 C 1S -0.00687 -0.00748 0.01238 0.00000 0.03267 18 1PX -0.00203 0.00512 -0.01764 0.00000 -0.04150 19 1PY -0.02486 0.00691 0.03480 0.00000 0.02684 20 1PZ 0.00000 0.00000 0.00000 0.00654 0.00000 21 9 H 1S -0.02049 0.00040 0.02924 0.00000 0.00908 22 10 H 1S 0.05202 0.00341 -0.07923 0.00000 -0.01322 6 7 8 9 10 6 3 C 1S 1.12613 7 1PX 0.05994 1.07198 8 1PY 0.03519 -0.04305 1.10610 9 1PZ 0.00000 0.00000 0.00000 1.02785 10 4 H 1S 0.56661 0.00075 0.80399 0.00000 0.85008 11 5 H 1S 0.56106 0.70198 -0.39433 0.00000 -0.01113 12 6 C 1S -0.00700 -0.00213 0.02482 0.00000 0.05198 13 1PX -0.00755 0.00504 -0.00690 0.00000 0.00341 14 1PY -0.01251 0.01768 0.03461 0.00000 0.07925 15 1PZ 0.00000 0.00000 0.00000 0.00668 0.00000 16 7 H 1S 0.03273 -0.04152 -0.02671 0.00000 -0.01328 17 8 C 1S -0.03075 -0.01812 0.02123 0.00000 0.01057 18 1PX -0.01807 -0.04000 0.01402 0.00000 0.00822 19 1PY -0.02113 -0.01390 0.00862 0.00000 0.00495 20 1PZ 0.00000 0.00000 0.00000 -0.22999 0.00000 21 9 H 1S 0.00163 0.00197 -0.01864 0.00000 -0.00265 22 10 H 1S 0.01063 0.00836 -0.00510 0.00000 0.00528 11 12 13 14 15 11 5 H 1S 0.84594 12 6 C 1S -0.02054 1.12216 13 1PX 0.00053 -0.06405 1.04089 14 1PY -0.02946 -0.01231 0.03155 0.97382 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97198 16 7 H 1S 0.00919 0.58336 -0.70065 -0.36926 0.00000 17 8 C 1S 0.00191 0.30823 0.43594 -0.23481 0.00000 18 1PX 0.00227 -0.43599 -0.44937 0.31303 0.00000 19 1PY 0.01910 0.27147 0.32334 -0.05880 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.97277 21 9 H 1S 0.06631 0.00648 -0.01334 0.01030 0.00000 22 10 H 1S -0.00269 -0.01297 -0.00949 -0.00867 0.00000 16 17 18 19 20 16 7 H 1S 0.86288 17 8 C 1S -0.00867 1.12611 18 1PX 0.02589 0.06009 1.07177 19 1PY -0.00475 -0.03487 0.04290 1.10618 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02805 21 9 H 1S 0.08134 0.56182 0.70317 0.39107 0.00000 22 10 H 1S -0.01431 0.56587 -0.00267 -0.80455 0.00000 21 22 21 9 H 1S 0.84578 22 10 H 1S -0.01113 0.85031 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12208 2 1PX 0.00000 1.04104 3 1PY 0.00000 0.00000 0.97381 4 1PZ 0.00000 0.00000 0.00000 0.97212 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86293 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 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 C 1S 1.12613 7 1PX 0.00000 1.07198 8 1PY 0.00000 0.00000 1.10610 9 1PZ 0.00000 0.00000 0.00000 1.02785 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85008 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 0.84594 12 6 C 1S 0.00000 1.12216 13 1PX 0.00000 0.00000 1.04089 14 1PY 0.00000 0.00000 0.00000 0.97382 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97198 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 0.86288 17 8 C 1S 0.00000 1.12611 18 1PX 0.00000 0.00000 1.07177 19 1PY 0.00000 0.00000 0.00000 1.10618 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02805 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 0.84578 22 10 H 1S 0.00000 0.85031 Gross orbital populations: 1 1 1 C 1S 1.12208 2 1PX 1.04104 3 1PY 0.97381 4 1PZ 0.97212 5 2 H 1S 0.86293 6 3 C 1S 1.12613 7 1PX 1.07198 8 1PY 1.10610 9 1PZ 1.02785 10 4 H 1S 0.85008 11 5 H 1S 0.84594 12 6 C 1S 1.12216 13 1PX 1.04089 14 1PY 0.97382 15 1PZ 0.97198 16 7 H 1S 0.86288 17 8 C 1S 1.12611 18 1PX 1.07177 19 1PY 1.10618 20 1PZ 1.02805 21 9 H 1S 0.84578 22 10 H 1S 0.85031 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.109051 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862928 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.332059 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850080 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845941 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.108847 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 C 0.000000 0.000000 0.000000 0.000000 4 H 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 0.862885 0.000000 0.000000 0.000000 8 C 0.000000 4.332118 0.000000 0.000000 9 H 0.000000 0.000000 0.845776 0.000000 10 H 0.000000 0.000000 0.000000 0.850315 Mulliken charges: 1 1 C -0.109051 2 H 0.137072 3 C -0.332059 4 H 0.149920 5 H 0.154059 6 C -0.108847 7 H 0.137115 8 C -0.332118 9 H 0.154224 10 H 0.149685 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028021 3 C -0.028081 6 C 0.028268 8 C -0.028209 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1360 Y= -0.0035 Z= 0.0000 Tot= 0.1361 N-N= 7.074458980724D+01 E-N=-1.146361648680D+02 KE=-1.309378748557D+01 Symmetry A' KE=-1.163272648948D+01 Symmetry A" KE=-1.461060996096D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.029737 -1.011290 2 O -0.935153 -0.913855 3 O -0.797161 -0.788494 4 O -0.678621 -0.672559 5 O -0.628876 -0.592643 6 O -0.543759 -0.481986 7 O -0.521461 -0.487087 8 O -0.462527 -0.442170 9 O -0.445964 -0.426279 10 O -0.427996 -0.395607 11 O -0.352710 -0.334923 12 V 0.011087 -0.247313 13 V 0.065322 -0.210797 14 V 0.147066 -0.174194 15 V 0.189917 -0.165481 16 V 0.209412 -0.144505 17 V 0.216151 -0.184045 18 V 0.218234 -0.203549 19 V 0.226384 -0.221554 20 V 0.234886 -0.189538 21 V 0.236940 -0.184775 22 V 0.249740 -0.189484 Total kinetic energy from orbitals=-1.309378748557D+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 0.016585369 -0.028858543 0.026728768 2 1 0.002055145 -0.003575952 -0.009527040 3 6 0.007545258 -0.013128750 -0.032565219 4 1 -0.001973908 0.003434600 0.006248556 5 1 -0.002174349 0.003783367 0.009119160 6 6 -0.016840364 0.029302234 0.027028021 7 1 -0.002056351 0.003578050 -0.009507183 8 6 -0.007335447 0.012763678 -0.032795389 9 1 0.002083720 -0.003625672 0.008684022 10 1 0.002110926 -0.003673012 0.006586305 ------------------------------------------------------------------- Cartesian Forces: Max 0.032795389 RMS 0.015059275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044226829 RMS 0.010872117 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01459 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-1.37768551D-02 EMin= 2.36824041D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08098864 RMS(Int)= 0.00289242 Iteration 2 RMS(Cart)= 0.00322663 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.29D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00620 0.00000 0.01607 0.01607 2.03808 R2 2.56096 -0.01829 0.00000 -0.03307 -0.03307 2.52788 R3 2.91018 -0.04423 0.00000 -0.14793 -0.14793 2.76225 R4 2.02201 0.00396 0.00000 0.01026 0.01026 2.03227 R5 2.02201 0.00573 0.00000 0.01485 0.01485 2.03685 R6 2.02201 0.00619 0.00000 0.01602 0.01602 2.03803 R7 2.56096 -0.01832 0.00000 -0.03312 -0.03312 2.52784 R8 2.02201 0.00549 0.00000 0.01423 0.01423 2.03623 R9 2.02201 0.00420 0.00000 0.01087 0.01087 2.03288 A1 2.09241 0.00185 0.00000 0.02033 0.02033 2.11274 A2 2.09241 -0.01498 0.00000 -0.07652 -0.07652 2.01590 A3 2.09836 0.01314 0.00000 0.05619 0.05619 2.15455 A4 2.09836 0.00281 0.00000 0.01617 0.01617 2.11453 A5 2.09241 0.00701 0.00000 0.04036 0.04036 2.13277 A6 2.09241 -0.00982 0.00000 -0.05653 -0.05653 2.03588 A7 2.09241 -0.01497 0.00000 -0.07647 -0.07647 2.01595 A8 2.09836 0.01313 0.00000 0.05618 0.05618 2.15454 A9 2.09241 0.00184 0.00000 0.02029 0.02029 2.11270 A10 2.09836 0.00622 0.00000 0.03580 0.03580 2.13415 A11 2.09241 0.00357 0.00000 0.02057 0.02057 2.11298 A12 2.09241 -0.00979 0.00000 -0.05636 -0.05636 2.03605 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.044227 0.000450 NO RMS Force 0.010872 0.000300 NO Maximum Displacement 0.177357 0.001800 NO RMS Displacement 0.081583 0.001200 NO Predicted change in Energy=-7.260702D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.378156 -0.942238 0.039894 2 1 0 -4.609744 -0.539274 -0.933327 3 6 0 -4.745290 -0.303424 1.156392 4 1 0 -5.280740 0.628258 1.113834 5 1 0 -4.523596 -0.689172 2.138139 6 6 0 -3.649806 -2.209567 0.039258 7 1 0 -3.418620 -2.611830 -0.934321 8 6 0 -3.282200 -2.849201 1.155104 9 1 0 -3.502733 -2.465474 2.137543 10 1 0 -2.746642 -3.781072 1.109945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078505 0.000000 3 C 1.337699 2.107350 0.000000 4 H 2.105816 2.450354 1.075430 0.000000 5 H 2.118449 3.076327 1.077857 1.832508 0.000000 6 C 1.461717 2.158074 2.466061 3.444984 2.735034 7 H 2.158088 2.390453 3.385244 4.261526 3.789142 8 C 2.466033 3.385214 2.936258 4.011058 2.678273 9 H 2.736191 3.790245 2.679751 3.712205 2.048758 10 H 3.444680 4.260911 4.011331 5.085651 3.711413 6 7 8 9 10 6 C 0.000000 7 H 1.078480 0.000000 8 C 1.337676 2.107285 0.000000 9 H 2.118943 3.076498 1.077528 0.000000 10 H 2.105161 2.449021 1.075753 1.832601 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 -0.920969 0.193995 0.000000 2 1 0 -1.969445 -0.058732 0.000000 3 6 0 -0.518737 1.469788 0.000000 4 1 0 -1.229191 2.277132 0.000000 5 1 0 0.523839 1.743302 0.000000 6 6 0 0.000000 -0.941098 0.000000 7 1 0 -0.463281 -1.915002 0.000000 8 6 0 1.331272 -0.810361 0.000000 9 1 0 1.814908 0.152532 0.000000 10 1 0 1.973771 -1.673170 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2381850 6.1200855 4.6990724 Standard basis: VSTO-6G (5D, 7F) 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 71.0688665070 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: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\Butadiene pm6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.942445 0.000000 0.000000 -0.334360 Ang= -39.07 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. Fock symm off for IB=2 I1= 1 I= 19 J= 9 Cut=1.00D-07 Err=5.58D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.480466208879E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 1.0037 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 -0.000683029 0.001188471 0.005983604 2 1 -0.001501148 0.002611998 -0.006883502 3 6 0.000217633 -0.000378682 -0.006217685 4 1 -0.001354153 0.002356227 0.004061611 5 1 -0.001530415 0.002662922 0.003054859 6 6 0.000621230 -0.001080940 0.006034364 7 1 0.001497731 -0.002606052 -0.006897549 8 6 -0.000061962 0.000107814 -0.006398282 9 1 0.001483173 -0.002580721 0.003116372 10 1 0.001310941 -0.002281037 0.004146208 ------------------------------------------------------------------- Cartesian Forces: Max 0.006897549 RMS 0.003434413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009735639 RMS 0.003825173 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.60D-03 DEPred=-7.26D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 5.0454D-01 6.9742D-01 Trust test= 1.05D+00 RLast= 2.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01523 0.01523 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.12808 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16351 0.19938 0.22000 Eigenvalues --- 0.33798 0.37014 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39383 0.53930 0.58217 RFO step: Lambda=-2.05066543D-03 EMin= 2.36824041D-03 Quartic linear search produced a step of 0.05145. Iteration 1 RMS(Cart)= 0.06310879 RMS(Int)= 0.00105960 Iteration 2 RMS(Cart)= 0.00123800 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.69D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03808 0.00751 0.00083 0.02247 0.02329 2.06137 R2 2.52788 0.00370 -0.00170 0.00419 0.00249 2.53037 R3 2.76225 0.00974 -0.00761 0.02293 0.01532 2.77757 R4 2.03227 0.00255 0.00053 0.00806 0.00859 2.04086 R5 2.03685 0.00151 0.00076 0.00555 0.00631 2.04317 R6 2.03803 0.00752 0.00082 0.02249 0.02332 2.06135 R7 2.52784 0.00374 -0.00170 0.00428 0.00257 2.53041 R8 2.03623 0.00162 0.00073 0.00579 0.00652 2.04275 R9 2.03288 0.00245 0.00056 0.00784 0.00840 2.04127 A1 2.11274 -0.00311 0.00105 -0.01282 -0.01178 2.10096 A2 2.01590 -0.00362 -0.00394 -0.02362 -0.02756 1.98834 A3 2.15455 0.00673 0.00289 0.03645 0.03934 2.19389 A4 2.11453 0.00289 0.00083 0.01997 0.02080 2.13533 A5 2.13277 0.00269 0.00208 0.02055 0.02263 2.15541 A6 2.03588 -0.00558 -0.00291 -0.04052 -0.04343 1.99245 A7 2.01595 -0.00363 -0.00393 -0.02367 -0.02761 1.98834 A8 2.15454 0.00673 0.00289 0.03647 0.03936 2.19390 A9 2.11270 -0.00311 0.00104 -0.01280 -0.01176 2.10095 A10 2.13415 0.00254 0.00184 0.01923 0.02107 2.15523 A11 2.11298 0.00305 0.00106 0.02137 0.02243 2.13541 A12 2.03605 -0.00559 -0.00290 -0.04061 -0.04351 1.99255 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.009736 0.000450 NO RMS Force 0.003825 0.000300 NO Maximum Displacement 0.177305 0.001800 NO RMS Displacement 0.063514 0.001200 NO Predicted change in Energy=-1.082019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.380153 -0.938763 0.060200 2 1 0 -4.600869 -0.554717 -0.936648 3 6 0 -4.769172 -0.261871 1.148062 4 1 0 -5.306403 0.672912 1.085513 5 1 0 -4.577519 -0.595346 2.158533 6 6 0 -3.647763 -2.213123 0.059308 7 1 0 -3.427651 -2.596117 -0.938063 8 6 0 -3.258072 -2.891183 1.146227 9 1 0 -3.449158 -2.558694 2.156896 10 1 0 -2.720768 -3.826093 1.082432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090832 0.000000 3 C 1.339015 2.111895 0.000000 4 H 2.122900 2.468601 1.079976 0.000000 5 H 2.135390 3.095536 1.081198 1.814145 0.000000 6 C 1.469826 2.156536 2.500066 3.483301 2.808629 7 H 2.156528 2.354519 3.405922 4.279151 3.861890 8 C 2.500093 3.405958 3.032608 4.111219 2.834884 9 H 2.808391 3.861655 2.834710 3.878209 2.264495 10 H 3.483560 4.279412 4.111441 5.189082 3.878562 6 7 8 9 10 6 C 0.000000 7 H 1.090818 0.000000 8 C 1.339037 2.111892 0.000000 9 H 2.135121 3.095261 1.080979 0.000000 10 H 2.123153 2.468790 1.080196 1.814201 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 -0.907317 0.222239 0.000000 2 1 0 -1.964839 -0.045269 0.000000 3 6 0 -0.534176 1.508212 0.000000 4 1 0 -1.249421 2.317392 0.000000 5 1 0 0.498026 1.830001 0.000000 6 6 0 0.000000 -0.934120 0.000000 7 1 0 -0.511394 -1.897634 0.000000 8 6 0 1.337845 -0.877632 0.000000 9 1 0 1.895683 0.048290 0.000000 10 1 0 1.953830 -1.764979 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8054475 5.8030294 4.5374496 Standard basis: VSTO-6G (5D, 7F) 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 70.6316037929 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: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\Butadiene pm6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000000 0.000000 0.008120 Ang= 0.93 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. Fock symm off for IB=2 I1= 1 I= 19 J= 9 Cut=1.00D-07 Err=3.33D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.470224444713E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0036 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 -0.000102042 0.000177554 0.005108487 2 1 -0.000576507 0.001003123 -0.001551881 3 6 0.002074812 -0.003610173 -0.004365267 4 1 -0.000052080 0.000090620 0.001152396 5 1 -0.000453343 0.000788816 -0.000342374 6 6 0.000123104 -0.000214202 0.005113799 7 1 0.000576500 -0.001003110 -0.001560269 8 6 -0.002029390 0.003531138 -0.004470934 9 1 0.000443318 -0.000771374 -0.000232385 10 1 -0.000004372 0.000007608 0.001148430 ------------------------------------------------------------------- Cartesian Forces: Max 0.005113799 RMS 0.002139231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004749762 RMS 0.001467082 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.02D-03 DEPred=-1.08D-03 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 8.4853D-01 3.3037D-01 Trust test= 9.47D-01 RLast= 1.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01530 0.01530 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10695 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16535 0.22000 0.22376 Eigenvalues --- 0.33472 0.37164 0.37230 0.37230 0.37230 Eigenvalues --- 0.37276 0.38230 0.53930 0.63724 RFO step: Lambda=-1.97490950D-04 EMin= 2.36824041D-03 Quartic linear search produced a step of -0.00892. Iteration 1 RMS(Cart)= 0.00775811 RMS(Int)= 0.00003954 Iteration 2 RMS(Cart)= 0.00003654 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.74D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06137 0.00189 -0.00021 0.00826 0.00805 2.06942 R2 2.53037 -0.00472 -0.00002 -0.00870 -0.00873 2.52165 R3 2.77757 -0.00179 -0.00014 -0.00474 -0.00488 2.77269 R4 2.04086 0.00004 -0.00008 0.00126 0.00118 2.04204 R5 2.04317 -0.00064 -0.00006 -0.00089 -0.00095 2.04222 R6 2.06135 0.00190 -0.00021 0.00828 0.00807 2.06942 R7 2.53041 -0.00475 -0.00002 -0.00874 -0.00876 2.52165 R8 2.04275 -0.00053 -0.00006 -0.00056 -0.00062 2.04213 R9 2.04127 -0.00008 -0.00007 0.00092 0.00084 2.04212 A1 2.10096 0.00041 0.00011 -0.00041 -0.00031 2.10065 A2 1.98834 0.00129 0.00025 0.00300 0.00325 1.99159 A3 2.19389 -0.00169 -0.00035 -0.00259 -0.00294 2.19094 A4 2.13533 0.00108 -0.00019 0.00959 0.00940 2.14473 A5 2.15541 0.00021 -0.00020 0.00431 0.00411 2.15951 A6 1.99245 -0.00128 0.00039 -0.01390 -0.01351 1.97894 A7 1.98834 0.00129 0.00025 0.00300 0.00325 1.99159 A8 2.19390 -0.00170 -0.00035 -0.00261 -0.00296 2.19094 A9 2.10095 0.00041 0.00010 -0.00039 -0.00029 2.10066 A10 2.15523 0.00024 -0.00019 0.00433 0.00414 2.15937 A11 2.13541 0.00105 -0.00020 0.00963 0.00943 2.14484 A12 1.99255 -0.00129 0.00039 -0.01395 -0.01356 1.97898 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.004750 0.000450 NO RMS Force 0.001467 0.000300 NO Maximum Displacement 0.019936 0.001800 NO RMS Displacement 0.007769 0.001200 NO Predicted change in Energy=-9.908683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.379499 -0.939902 0.058905 2 1 0 -4.602704 -0.551524 -0.940378 3 6 0 -4.765577 -0.268125 1.145311 4 1 0 -5.303463 0.667797 1.096063 5 1 0 -4.574593 -0.600437 2.155755 6 6 0 -3.648395 -2.212022 0.057991 7 1 0 -3.425809 -2.599322 -0.941846 8 6 0 -3.261646 -2.884965 1.143438 9 1 0 -3.452073 -2.553622 2.154255 10 1 0 -2.723767 -3.820875 1.092968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095091 0.000000 3 C 1.334398 2.111147 0.000000 4 H 2.124641 2.474853 1.080600 0.000000 5 H 2.133091 3.096647 1.080696 1.806271 0.000000 6 C 1.467244 2.159791 2.491806 3.479971 2.802796 7 H 2.159792 2.361897 3.403774 4.284008 3.861396 8 C 2.491802 3.403773 3.018221 4.097972 2.822708 9 H 2.802624 3.861231 2.822544 3.863282 2.252773 10 H 3.480049 4.284105 4.098018 5.177162 3.863456 6 7 8 9 10 6 C 0.000000 7 H 1.095089 0.000000 8 C 1.334400 2.111149 0.000000 9 H 2.132969 3.096550 1.080649 0.000000 10 H 2.124740 2.474979 1.080643 1.806292 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 0.000000 0.933077 0.000000 2 1 0 -0.509474 1.902438 0.000000 3 6 0 1.332989 0.871772 0.000000 4 1 0 1.960761 1.751317 0.000000 5 1 0 1.891170 -0.053612 0.000000 6 6 0 -0.906652 -0.220520 0.000000 7 1 0 -1.968956 0.045431 0.000000 8 6 0 -0.532051 -1.501261 0.000000 9 1 0 0.499041 -1.824760 0.000000 10 1 0 -1.238254 -2.319225 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8121134 5.8459379 4.5639616 Standard basis: VSTO-6G (5D, 7F) 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 70.6996375568 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: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\Butadiene pm6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.786486 0.000000 0.000000 0.617608 Ang= 76.28 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. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=5.03D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469246635305E-01 A.U. after 9 cycles NFock= 8 Conv=0.71D-08 -V/T= 1.0036 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 -0.000049478 0.000086091 -0.001283235 2 1 -0.000083151 0.000144682 0.000073406 3 6 -0.000190194 0.000330938 0.000760204 4 1 0.000025415 -0.000044222 0.000342420 5 1 -0.000117391 0.000204260 0.000107567 6 6 0.000054617 -0.000095034 -0.001289840 7 1 0.000083305 -0.000144951 0.000071941 8 6 0.000197201 -0.000343129 0.000742743 9 1 0.000117924 -0.000205188 0.000137435 10 1 -0.000038249 0.000066553 0.000337360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001289840 RMS 0.000416815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001314094 RMS 0.000428722 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.78D-05 DEPred=-9.91D-05 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-02 DXNew= 8.4853D-01 9.1320D-02 Trust test= 9.87D-01 RLast= 3.04D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01528 0.01528 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.09758 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16081 0.21366 0.22000 Eigenvalues --- 0.33718 0.36974 0.37230 0.37230 0.37230 Eigenvalues --- 0.37265 0.37504 0.53930 0.76027 RFO step: Lambda=-1.67894087D-05 EMin= 2.36824041D-03 Quartic linear search produced a step of -0.01380. Iteration 1 RMS(Cart)= 0.00460570 RMS(Int)= 0.00000839 Iteration 2 RMS(Cart)= 0.00001237 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.94D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06942 0.00000 -0.00011 0.00040 0.00029 2.06971 R2 2.52165 0.00131 0.00012 0.00151 0.00163 2.52328 R3 2.77269 0.00083 0.00007 0.00163 0.00170 2.77438 R4 2.04204 -0.00007 -0.00002 -0.00015 -0.00017 2.04187 R5 2.04222 0.00002 0.00001 -0.00005 -0.00004 2.04218 R6 2.06942 0.00000 -0.00011 0.00040 0.00029 2.06971 R7 2.52165 0.00131 0.00012 0.00151 0.00163 2.52328 R8 2.04213 0.00004 0.00001 0.00004 0.00005 2.04218 R9 2.04212 -0.00009 -0.00001 -0.00024 -0.00025 2.04187 A1 2.10065 0.00013 0.00000 0.00051 0.00051 2.10117 A2 1.99159 0.00051 -0.00004 0.00281 0.00277 1.99435 A3 2.19094 -0.00064 0.00004 -0.00332 -0.00328 2.18766 A4 2.14473 0.00029 -0.00013 0.00228 0.00215 2.14688 A5 2.15951 0.00012 -0.00006 0.00095 0.00089 2.16041 A6 1.97894 -0.00041 0.00019 -0.00323 -0.00304 1.97590 A7 1.99159 0.00051 -0.00004 0.00281 0.00276 1.99435 A8 2.19094 -0.00064 0.00004 -0.00332 -0.00328 2.18765 A9 2.10066 0.00013 0.00000 0.00051 0.00052 2.10118 A10 2.15937 0.00014 -0.00006 0.00107 0.00101 2.16038 A11 2.14484 0.00027 -0.00013 0.00218 0.00205 2.14689 A12 1.97898 -0.00041 0.00019 -0.00325 -0.00307 1.97592 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.001314 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.011212 0.001800 NO RMS Displacement 0.004611 0.001200 NO Predicted change in Energy=-8.410687D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.379723 -0.939512 0.055750 2 1 0 -4.604331 -0.548693 -0.942433 3 6 0 -4.764277 -0.270387 1.145390 4 1 0 -5.302244 0.665676 1.101996 5 1 0 -4.572101 -0.604774 2.154899 6 6 0 -3.648172 -2.212410 0.054847 7 1 0 -3.424174 -2.602166 -0.943888 8 6 0 -3.262956 -2.882686 1.143544 9 1 0 -3.454532 -2.549343 2.153513 10 1 0 -2.725016 -3.818701 1.098844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095243 0.000000 3 C 1.335262 2.112355 0.000000 4 H 2.126571 2.478198 1.080512 0.000000 5 H 2.134359 3.098008 1.080674 1.804372 0.000000 6 C 1.468141 2.162582 2.491270 3.480783 2.801492 7 H 2.162584 2.368443 3.405606 4.288541 3.861321 8 C 2.491263 3.405600 3.012984 4.092835 2.815241 9 H 2.801454 3.861285 2.815206 3.854358 2.242835 10 H 3.480780 4.288542 4.092833 5.172209 3.854387 6 7 8 9 10 6 C 0.000000 7 H 1.095243 0.000000 8 C 1.335262 2.112358 0.000000 9 H 2.134343 3.098001 1.080674 0.000000 10 H 2.126574 2.478212 1.080510 1.804381 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 0.000000 0.934748 0.000000 2 1 0 -0.505411 1.906405 0.000000 3 6 0 1.333544 0.867036 0.000000 4 1 0 1.967338 1.742143 0.000000 5 1 0 1.888119 -0.060489 0.000000 6 6 0 -0.908931 -0.218197 0.000000 7 1 0 -1.971721 0.046443 0.000000 8 6 0 -0.531799 -1.499093 0.000000 9 1 0 0.499566 -1.821804 0.000000 10 1 0 -1.234773 -2.319660 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7210387 5.8599318 4.5680752 Standard basis: VSTO-6G (5D, 7F) 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 70.6966581878 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: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\Butadiene pm6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000750 Ang= 0.09 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. Fock symm off for IB=2 I1= 1 I= 19 J= 9 Cut=1.00D-07 Err=2.46D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469149932557E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0036 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 -0.000083002 0.000144423 -0.000333859 2 1 0.000031385 -0.000054610 0.000285107 3 6 0.000005926 -0.000010311 -0.000074060 4 1 0.000038778 -0.000067474 0.000078856 5 1 -0.000031981 0.000055647 0.000043289 6 6 0.000082600 -0.000143725 -0.000334699 7 1 -0.000031203 0.000054293 0.000285444 8 6 -0.000006837 0.000011896 -0.000073982 9 1 0.000032898 -0.000057242 0.000044751 10 1 -0.000038565 0.000067103 0.000079153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334699 RMS 0.000128781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285994 RMS 0.000091688 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.67D-06 DEPred=-8.41D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.67D-03 DXNew= 8.4853D-01 2.5996D-02 Trust test= 1.15D+00 RLast= 8.67D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01527 0.01527 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.09224 0.15112 0.16000 Eigenvalues --- 0.16000 0.16000 0.16068 0.19105 0.22000 Eigenvalues --- 0.34765 0.37153 0.37229 0.37230 0.37230 Eigenvalues --- 0.37301 0.39682 0.53930 0.78331 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.84175648D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17612 -0.17612 Iteration 1 RMS(Cart)= 0.00119495 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.97D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06971 -0.00029 0.00005 -0.00090 -0.00085 2.06886 R2 2.52328 0.00002 0.00029 -0.00022 0.00007 2.52335 R3 2.77438 0.00008 0.00030 0.00011 0.00040 2.77479 R4 2.04187 -0.00008 -0.00003 -0.00023 -0.00026 2.04161 R5 2.04218 0.00002 -0.00001 0.00004 0.00003 2.04221 R6 2.06971 -0.00029 0.00005 -0.00090 -0.00085 2.06886 R7 2.52328 0.00003 0.00029 -0.00021 0.00007 2.52335 R8 2.04218 0.00002 0.00001 0.00003 0.00004 2.04222 R9 2.04187 -0.00008 -0.00004 -0.00023 -0.00027 2.04160 A1 2.10117 0.00000 0.00009 -0.00019 -0.00010 2.10107 A2 1.99435 0.00012 0.00049 0.00049 0.00097 1.99533 A3 2.18766 -0.00012 -0.00058 -0.00030 -0.00088 2.18679 A4 2.14688 0.00005 0.00038 0.00015 0.00053 2.14741 A5 2.16041 0.00005 0.00016 0.00026 0.00042 2.16083 A6 1.97590 -0.00010 -0.00054 -0.00041 -0.00095 1.97495 A7 1.99435 0.00012 0.00049 0.00048 0.00097 1.99533 A8 2.18765 -0.00012 -0.00058 -0.00029 -0.00087 2.18679 A9 2.10118 0.00000 0.00009 -0.00019 -0.00010 2.10107 A10 2.16038 0.00005 0.00018 0.00027 0.00045 2.16083 A11 2.14689 0.00005 0.00036 0.00015 0.00051 2.14740 A12 1.97592 -0.00010 -0.00054 -0.00042 -0.00096 1.97495 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000286 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.002557 0.001800 NO RMS Displacement 0.001195 0.001200 YES Predicted change in Energy=-6.580770D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.379778 -0.939416 0.054883 2 1 0 -4.604777 -0.547918 -0.942453 3 6 0 -4.763869 -0.271097 1.145225 4 1 0 -5.301797 0.664897 1.103349 5 1 0 -4.571463 -0.605884 2.154577 6 6 0 -3.648120 -2.212500 0.053986 7 1 0 -3.423729 -2.602940 -0.943901 8 6 0 -3.263367 -2.881972 1.143389 9 1 0 -3.455160 -2.548251 2.153216 10 1 0 -2.725468 -3.817916 1.100190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094794 0.000000 3 C 1.335299 2.111952 0.000000 4 H 2.126786 2.478319 1.080372 0.000000 5 H 2.134643 3.097752 1.080692 1.803706 0.000000 6 C 1.468355 2.163080 2.490933 3.480692 2.801117 7 H 2.163079 2.370230 3.405572 4.289188 3.860841 8 C 2.490932 3.405572 3.011342 4.091097 2.813218 9 H 2.801119 3.860844 2.813218 3.851831 2.240295 10 H 3.480685 4.289182 4.091092 5.170406 3.851828 6 7 8 9 10 6 C 0.000000 7 H 1.094794 0.000000 8 C 1.335300 2.111955 0.000000 9 H 2.134649 3.097759 1.080697 0.000000 10 H 2.126780 2.478315 1.080367 1.803708 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 0.000000 0.935158 0.000000 2 1 0 -0.503902 1.907093 0.000000 3 6 0 1.333496 0.865790 0.000000 4 1 0 1.968755 1.739660 0.000000 5 1 0 1.887317 -0.062206 0.000000 6 6 0 -0.909485 -0.217623 0.000000 7 1 0 -1.972000 0.046266 0.000000 8 6 0 -0.531699 -1.498366 0.000000 9 1 0 0.499705 -1.821028 0.000000 10 1 0 -1.233746 -2.319538 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7039373 5.8644510 4.5699884 Standard basis: VSTO-6G (5D, 7F) 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 70.7006921822 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: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\Butadiene pm6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000184 Ang= 0.02 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. Fock symm off for IB=2 I1= 1 I= 19 J= 9 Cut=1.00D-07 Err=6.28D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469142394956E-01 A.U. after 8 cycles NFock= 7 Conv=0.60D-08 -V/T= 1.0036 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 -0.000006918 0.000012038 -0.000089308 2 1 0.000024485 -0.000042604 0.000085639 3 6 0.000004685 -0.000008151 -0.000034548 4 1 0.000003962 -0.000006894 0.000014576 5 1 -0.000006038 0.000010507 0.000023487 6 6 0.000006828 -0.000011880 -0.000087333 7 1 -0.000024327 0.000042329 0.000085822 8 6 -0.000006411 0.000011154 -0.000034512 9 1 0.000006444 -0.000011212 0.000021054 10 1 -0.000002709 0.000004713 0.000015123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089308 RMS 0.000036498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098307 RMS 0.000026831 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.54D-07 DEPred=-6.58D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.82D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01526 0.01526 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.08743 0.15745 0.16000 Eigenvalues --- 0.16000 0.16001 0.16193 0.18840 0.22000 Eigenvalues --- 0.32232 0.37203 0.37230 0.37230 0.37231 Eigenvalues --- 0.37414 0.38141 0.53930 0.78766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.38265322D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26093 -0.30154 0.04061 Iteration 1 RMS(Cart)= 0.00010274 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.01D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06886 -0.00010 -0.00023 -0.00010 -0.00033 2.06853 R2 2.52335 0.00000 -0.00005 0.00007 0.00002 2.52337 R3 2.77479 -0.00004 0.00004 -0.00012 -0.00008 2.77471 R4 2.04161 -0.00001 -0.00006 0.00003 -0.00004 2.04157 R5 2.04221 0.00002 0.00001 0.00005 0.00006 2.04227 R6 2.06886 -0.00010 -0.00023 -0.00010 -0.00033 2.06853 R7 2.52335 0.00000 -0.00005 0.00006 0.00002 2.52337 R8 2.04222 0.00002 0.00001 0.00004 0.00005 2.04227 R9 2.04160 -0.00001 -0.00006 0.00003 -0.00003 2.04157 A1 2.10107 0.00001 -0.00005 0.00010 0.00005 2.10112 A2 1.99533 -0.00001 0.00014 -0.00015 -0.00001 1.99532 A3 2.18679 0.00000 -0.00010 0.00005 -0.00004 2.18675 A4 2.14741 0.00001 0.00005 0.00005 0.00010 2.14751 A5 2.16083 0.00002 0.00007 0.00008 0.00016 2.16098 A6 1.97495 -0.00002 -0.00012 -0.00013 -0.00026 1.97469 A7 1.99533 -0.00001 0.00014 -0.00015 -0.00001 1.99532 A8 2.18679 0.00000 -0.00009 0.00005 -0.00004 2.18675 A9 2.10107 0.00001 -0.00005 0.00010 0.00005 2.10112 A10 2.16083 0.00002 0.00008 0.00008 0.00015 2.16098 A11 2.14740 0.00001 0.00005 0.00006 0.00011 2.14751 A12 1.97495 -0.00002 -0.00013 -0.00014 -0.00026 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000098 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000193 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-4.273750D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3353 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4684 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0804 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0807 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0948 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.3353 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3824 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.3238 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.2938 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.0374 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.8063 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.1563 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.3238 -DE/DX = 0.0 ! ! A8 A(1,6,8) 125.2936 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3826 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.8064 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0371 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1566 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 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 -4.379778 -0.939416 0.054883 2 1 0 -4.604777 -0.547918 -0.942453 3 6 0 -4.763869 -0.271097 1.145225 4 1 0 -5.301797 0.664897 1.103349 5 1 0 -4.571463 -0.605884 2.154577 6 6 0 -3.648120 -2.212500 0.053986 7 1 0 -3.423729 -2.602940 -0.943901 8 6 0 -3.263367 -2.881972 1.143389 9 1 0 -3.455160 -2.548251 2.153216 10 1 0 -2.725468 -3.817916 1.100190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094794 0.000000 3 C 1.335299 2.111952 0.000000 4 H 2.126786 2.478319 1.080372 0.000000 5 H 2.134643 3.097752 1.080692 1.803706 0.000000 6 C 1.468355 2.163080 2.490933 3.480692 2.801117 7 H 2.163079 2.370230 3.405572 4.289188 3.860841 8 C 2.490932 3.405572 3.011342 4.091097 2.813218 9 H 2.801119 3.860844 2.813218 3.851831 2.240295 10 H 3.480685 4.289182 4.091092 5.170406 3.851828 6 7 8 9 10 6 C 0.000000 7 H 1.094794 0.000000 8 C 1.335300 2.111955 0.000000 9 H 2.134649 3.097759 1.080697 0.000000 10 H 2.126780 2.478315 1.080367 1.803708 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 0.000000 0.935158 0.000000 2 1 0 -0.503902 1.907093 0.000000 3 6 0 1.333496 0.865790 0.000000 4 1 0 1.968755 1.739660 0.000000 5 1 0 1.887317 -0.062206 0.000000 6 6 0 -0.909485 -0.217623 0.000000 7 1 0 -1.972000 0.046266 0.000000 8 6 0 -0.531699 -1.498366 0.000000 9 1 0 0.499705 -1.821028 0.000000 10 1 0 -1.233746 -2.319538 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7039373 5.8644510 4.5699884 ********************************************************************** 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 -- -1.03444 -0.94036 -0.80963 -0.67666 -0.62061 Alpha occ. eigenvalues -- -0.55079 -0.52090 -0.45601 -0.43939 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01104 0.07396 0.16137 0.18987 0.21339 Alpha virt. eigenvalues -- 0.21557 0.21592 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 -- -1.03444 -0.94036 -0.80963 -0.67666 -0.62061 1 1 C 1S 0.50457 -0.32705 -0.29127 -0.30670 -0.01055 2 1PX 0.04025 -0.22275 0.32913 0.00666 -0.05035 3 1PY -0.10445 -0.10826 0.02311 -0.21606 0.43080 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.17932 -0.14402 -0.20638 -0.26393 0.26154 6 3 C 1S 0.37195 -0.47545 0.36560 0.23637 0.05423 7 1PX -0.15391 0.09563 0.16610 0.34243 0.11632 8 1PY -0.02163 -0.04959 -0.01554 -0.09803 0.37134 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.12404 -0.21220 0.21788 0.19465 0.26267 11 5 H 1S 0.15112 -0.16815 0.23396 0.26254 -0.14141 12 6 C 1S 0.50456 0.32705 -0.29127 0.30670 -0.01055 13 1PX 0.11095 -0.05345 0.05412 -0.21168 -0.43069 14 1PY -0.01484 -0.24183 -0.32547 -0.04380 -0.05128 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.17932 0.14402 -0.20638 0.26393 0.26154 17 8 C 1S 0.37195 0.47545 0.36560 -0.23637 0.05422 18 1PX -0.01478 -0.07048 0.05376 -0.17502 -0.33408 19 1PY 0.15472 0.08147 -0.15793 0.31022 -0.19954 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.15112 0.16815 0.23396 -0.26253 -0.14142 22 10 H 1S 0.12404 0.21220 0.21788 -0.19466 0.26267 6 7 8 9 10 O O O O O Eigenvalues -- -0.55079 -0.52090 -0.45601 -0.43939 -0.43741 1 1 C 1S 0.01049 -0.04942 -0.08355 -0.05111 0.00000 2 1PX 0.42951 -0.21751 0.28328 0.14369 0.00000 3 1PY 0.03918 0.18937 -0.21774 0.42403 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.55578 5 2 H 1S -0.11686 0.16704 -0.31694 0.23580 0.00000 6 3 C 1S -0.01542 -0.04072 0.03631 0.00189 0.00000 7 1PX -0.42407 0.27987 -0.23965 -0.10863 0.00000 8 1PY 0.18333 0.41104 0.32989 -0.33226 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.43716 10 4 H 1S -0.08498 0.33756 0.11952 -0.27502 0.00000 11 5 H 1S -0.28163 -0.15362 -0.28817 0.20858 0.00000 12 6 C 1S 0.01049 0.04942 0.08355 -0.05111 0.00000 13 1PX 0.06184 0.23479 -0.27770 -0.37895 0.00000 14 1PY -0.42683 -0.16748 0.22482 -0.23843 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.55578 16 7 H 1S -0.11686 -0.16704 0.31695 0.23579 0.00000 17 8 C 1S -0.01542 0.04072 -0.03631 0.00189 0.00000 18 1PX -0.27698 0.33462 0.37661 0.29785 0.00000 19 1PY 0.36977 0.36784 -0.15630 0.18297 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.43716 21 9 H 1S -0.28163 0.15362 0.28818 0.20857 0.00000 22 10 H 1S -0.08498 -0.33756 -0.11952 -0.27502 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01104 0.07396 0.16137 0.18987 1 1 C 1S 0.00000 0.00000 0.00000 -0.27643 -0.02243 2 1PX 0.00000 0.00000 0.00000 0.34233 0.32571 3 1PY 0.00000 0.00000 0.00000 0.47424 -0.23740 4 1PZ -0.42472 -0.43716 0.56535 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 -0.05687 0.39937 6 3 C 1S 0.00000 0.00000 0.00000 0.01008 -0.09271 7 1PX 0.00000 0.00000 0.00000 0.08240 0.26683 8 1PY 0.00000 0.00000 0.00000 0.11492 -0.18125 9 1PZ -0.56534 0.55578 -0.42472 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 -0.22256 0.08030 11 5 H 1S 0.00000 0.00000 0.00000 0.09287 -0.24177 12 6 C 1S 0.00000 0.00000 0.00000 0.27643 -0.02243 13 1PX 0.00000 0.00000 0.00000 0.38156 0.30669 14 1PY 0.00000 0.00000 0.00000 0.44330 -0.26152 15 1PZ 0.42472 -0.43716 -0.56534 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.05687 0.39937 17 8 C 1S 0.00000 0.00000 0.00000 -0.01008 -0.09271 18 1PX 0.00000 0.00000 0.00000 0.09259 0.23837 19 1PY 0.00000 0.00000 0.00000 0.10688 -0.21733 20 1PZ 0.56534 0.55578 0.42472 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 -0.09287 -0.24178 22 10 H 1S 0.00000 0.00000 0.00000 0.22256 0.08030 16 17 18 19 20 V V V V V Eigenvalues -- 0.21339 0.21557 0.21592 0.23005 0.23271 1 1 C 1S 0.34817 0.29946 -0.25779 -0.01752 -0.04052 2 1PX -0.17046 0.34445 -0.22744 -0.13469 0.04373 3 1PY 0.14247 -0.07437 -0.02476 0.05740 0.27004 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.45333 -0.01878 0.10181 -0.07574 -0.15796 6 3 C 1S -0.13013 -0.16655 0.11844 0.42468 -0.19098 7 1PX 0.03515 0.43994 -0.34716 0.16995 -0.17318 8 1PY 0.18373 -0.13612 -0.29827 -0.06830 -0.34213 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S -0.06454 0.00034 0.33825 -0.32310 0.46042 11 5 H 1S 0.26036 -0.21393 -0.18211 -0.39277 -0.05631 12 6 C 1S -0.34821 -0.29968 -0.25749 -0.01752 0.04067 13 1PX 0.17822 -0.15250 -0.02873 -0.08727 0.25232 14 1PY -0.13259 0.31787 0.22671 0.11763 0.10533 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.45334 0.01887 0.10174 -0.07581 0.15777 17 8 C 1S 0.13016 0.16664 0.11830 0.42464 0.19102 18 1PX 0.17053 -0.23458 0.20946 0.10606 -0.29225 19 1PY 0.07699 0.39655 0.40668 -0.14931 -0.24814 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S -0.26039 0.21378 -0.18228 -0.39279 0.05611 22 10 H 1S 0.06457 -0.00004 0.33822 -0.32297 -0.46041 21 22 V V Eigenvalues -- 0.23402 0.24474 1 1 C 1S -0.30093 -0.02262 2 1PX -0.08058 0.23647 3 1PY -0.24762 -0.18630 4 1PZ 0.00000 0.00000 5 2 H 1S 0.33461 0.21731 6 3 C 1S 0.14782 -0.36584 7 1PX -0.15202 -0.07819 8 1PY 0.30138 0.16642 9 1PZ 0.00000 0.00000 10 4 H 1S -0.24501 0.15221 11 5 H 1S 0.18350 0.41335 12 6 C 1S -0.30091 0.02262 13 1PX 0.22220 -0.23620 14 1PY 0.13603 0.18662 15 1PZ 0.00000 0.00000 16 7 H 1S 0.33470 -0.21730 17 8 C 1S 0.14790 0.36582 18 1PX -0.32864 0.18002 19 1PY 0.07758 -0.03731 20 1PZ 0.00000 0.00000 21 9 H 1S 0.18355 -0.41331 22 10 H 1S -0.24524 -0.15221 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10542 2 1PX -0.03996 0.98966 3 1PY 0.05053 -0.04146 1.04010 4 1PZ 0.00000 0.00000 0.00000 0.97855 5 2 H 1S 0.56166 -0.37196 0.71568 0.00000 0.86232 6 3 C 1S 0.32466 0.50569 -0.04412 0.00000 -0.00909 7 1PX -0.51254 -0.60583 0.05637 0.00000 0.02207 8 1PY 0.01401 0.04150 0.12145 0.00000 -0.01240 9 1PZ 0.00000 0.00000 0.00000 0.96615 0.00000 10 4 H 1S -0.01490 -0.00708 0.00821 0.00000 -0.02250 11 5 H 1S 0.00425 -0.01959 0.00249 0.00000 0.08904 12 6 C 1S 0.26362 -0.27151 -0.39149 0.00000 -0.02344 13 1PX 0.31756 -0.20633 -0.39539 0.00000 -0.01941 14 1PY 0.35516 -0.33807 -0.38183 0.00000 -0.01618 15 1PZ 0.00000 0.00000 0.00000 0.25701 0.00000 16 7 H 1S -0.02344 0.01122 0.02264 0.00000 -0.01269 17 8 C 1S -0.00325 -0.00081 0.01673 0.00000 0.03979 18 1PX -0.01799 0.01237 0.00224 0.00000 -0.01129 19 1PY -0.01242 0.01808 0.02830 0.00000 0.05092 20 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 21 9 H 1S -0.02033 0.01645 0.02194 0.00000 0.00664 22 10 H 1S 0.05298 -0.04307 -0.06705 0.00000 -0.01326 6 7 8 9 10 6 3 C 1S 1.12018 7 1PX 0.06299 1.03722 8 1PY -0.00279 -0.00008 1.14490 9 1PZ 0.00000 0.00000 0.00000 1.02145 10 4 H 1S 0.55665 0.45151 0.67378 0.00000 0.85173 11 5 H 1S 0.55322 0.39163 -0.71191 0.00000 -0.00074 12 6 C 1S -0.00325 0.00789 0.02039 0.00000 0.05298 13 1PX -0.01646 0.02284 0.00475 0.00000 0.05519 14 1PY -0.00311 0.02058 0.01783 0.00000 0.05749 15 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 16 7 H 1S 0.03979 -0.05215 -0.00087 0.00000 -0.01326 17 8 C 1S -0.01941 0.00150 0.01462 0.00000 0.00667 18 1PX -0.01387 -0.01165 0.01624 0.00000 0.00521 19 1PY -0.00486 0.00896 -0.00562 0.00000 -0.00158 20 1PZ 0.00000 0.00000 0.00000 -0.25701 0.00000 21 9 H 1S 0.00204 -0.00792 -0.00948 0.00000 -0.00268 22 10 H 1S 0.00667 0.00275 -0.00470 0.00000 0.00713 11 12 13 14 15 11 5 H 1S 0.84848 12 6 C 1S -0.02033 1.10542 13 1PX -0.01751 -0.05844 1.05614 14 1PY -0.02111 0.02710 -0.02555 0.97362 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97855 16 7 H 1S 0.00664 0.56166 -0.78259 0.19520 0.00000 17 8 C 1S 0.00204 0.32466 0.16059 -0.48154 0.00000 18 1PX 0.00738 -0.13290 0.05991 0.20081 0.00000 19 1PY 0.00990 0.49521 0.21567 -0.54430 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96615 21 9 H 1S 0.03310 0.00425 -0.00698 0.01847 0.00000 22 10 H 1S -0.00268 -0.01490 -0.00963 0.00497 0.00000 16 17 18 19 20 16 7 H 1S 0.86232 17 8 C 1S -0.00909 1.12018 18 1PX 0.01720 0.01737 1.13911 19 1PY -0.01858 -0.06061 0.02430 1.04302 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02145 21 9 H 1S 0.08904 0.55322 0.78350 -0.21520 0.00000 22 10 H 1S -0.02250 0.55665 -0.55021 -0.59591 0.00000 21 22 21 9 H 1S 0.84848 22 10 H 1S -0.00074 0.85173 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10542 2 1PX 0.00000 0.98966 3 1PY 0.00000 0.00000 1.04010 4 1PZ 0.00000 0.00000 0.00000 0.97855 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86232 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 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 C 1S 1.12018 7 1PX 0.00000 1.03722 8 1PY 0.00000 0.00000 1.14490 9 1PZ 0.00000 0.00000 0.00000 1.02145 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85173 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 0.84848 12 6 C 1S 0.00000 1.10542 13 1PX 0.00000 0.00000 1.05614 14 1PY 0.00000 0.00000 0.00000 0.97362 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97855 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 0.86232 17 8 C 1S 0.00000 1.12018 18 1PX 0.00000 0.00000 1.13911 19 1PY 0.00000 0.00000 0.00000 1.04302 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02145 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 0.85173 Gross orbital populations: 1 1 1 C 1S 1.10542 2 1PX 0.98966 3 1PY 1.04010 4 1PZ 0.97855 5 2 H 1S 0.86232 6 3 C 1S 1.12018 7 1PX 1.03722 8 1PY 1.14490 9 1PZ 1.02145 10 4 H 1S 0.85173 11 5 H 1S 0.84848 12 6 C 1S 1.10542 13 1PX 1.05614 14 1PY 0.97362 15 1PZ 0.97855 16 7 H 1S 0.86232 17 8 C 1S 1.12018 18 1PX 1.13911 19 1PY 1.04302 20 1PZ 1.02145 21 9 H 1S 0.84848 22 10 H 1S 0.85173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113727 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862324 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.323744 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851729 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848476 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113727 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 C 0.000000 0.000000 0.000000 0.000000 4 H 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 0.862324 0.000000 0.000000 0.000000 8 C 0.000000 4.323744 0.000000 0.000000 9 H 0.000000 0.000000 0.848475 0.000000 10 H 0.000000 0.000000 0.000000 0.851730 Mulliken charges: 1 1 C -0.113727 2 H 0.137676 3 C -0.323744 4 H 0.148271 5 H 0.151524 6 C -0.113727 7 H 0.137676 8 C -0.323744 9 H 0.151525 10 H 0.148270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023949 3 C -0.023949 6 C 0.023949 8 C -0.023949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0574 Y= 0.0453 Z= 0.0000 Tot= 0.0732 N-N= 7.070069218215D+01 E-N=-1.145168455817D+02 KE=-1.311495634216D+01 Symmetry A' KE=-1.164026582048D+01 Symmetry A" KE=-1.474690521679D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034436 -1.014436 2 O -0.940364 -0.918026 3 O -0.809633 -0.795560 4 O -0.676663 -0.666208 5 O -0.620607 -0.584028 6 O -0.550786 -0.482112 7 O -0.520898 -0.489661 8 O -0.456012 -0.443482 9 O -0.439391 -0.426620 10 O -0.437408 -0.402449 11 O -0.351679 -0.334896 12 V 0.011035 -0.246704 13 V 0.073962 -0.204909 14 V 0.161367 -0.165059 15 V 0.189868 -0.192096 16 V 0.213388 -0.227178 17 V 0.215573 -0.130121 18 V 0.215924 -0.165452 19 V 0.230048 -0.221606 20 V 0.232713 -0.178879 21 V 0.234021 -0.179245 22 V 0.244736 -0.191821 Total kinetic energy from orbitals=-1.311495634216D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C4H6|GCF14|27-Feb-2017|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|C,-4.3797779363,-0.9394158085,0.0548832 744|H,-4.6047765877,-0.5479181575,-0.9424531356|C,-4.7638694234,-0.271 0966171,1.1452251989|H,-5.301796799,0.6648970173,1.1033489305|H,-4.571 4628174,-0.6058841089,2.1545774032|C,-3.6481204663,-2.2124998077,0.053 9861334|H,-3.4237294507,-2.602940178,-0.9439010866|C,-3.2633665479,-2. 8819716232,1.1433885882|H,-3.4551601471,-2.5482507574,2.1532156341|H,- 2.7254675895,-3.817915812,1.1001900096||Version=EM64W-G09RevD.01|State =1-A'|HF=0.0469142|RMSD=5.983e-009|RMSF=3.650e-005|Dipole=-0.0000098,0 .0000171,-0.0287855|PG=CS [SG(C4H6)]||@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 27 16:15:20 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: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\Butadiene pm6 optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.3797779363,-0.9394158085,0.0548832744 H,0,-4.6047765877,-0.5479181575,-0.9424531356 C,0,-4.7638694234,-0.2710966171,1.1452251989 H,0,-5.301796799,0.6648970173,1.1033489305 H,0,-4.5714628174,-0.6058841089,2.1545774032 C,0,-3.6481204663,-2.2124998077,0.0539861334 H,0,-3.4237294507,-2.602940178,-0.9439010866 C,0,-3.2633665479,-2.8819716232,1.1433885882 H,0,-3.4551601471,-2.5482507574,2.1532156341 H,0,-2.7254675895,-3.817915812,1.1001900096 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3353 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4684 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0804 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0807 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0948 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3353 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0807 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0804 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3824 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 114.3238 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 125.2938 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.0374 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 123.8063 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.1563 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 114.3238 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 125.2936 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 120.3826 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.8064 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.0371 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.1566 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,6,8,10) 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 -4.379778 -0.939416 0.054883 2 1 0 -4.604777 -0.547918 -0.942453 3 6 0 -4.763869 -0.271097 1.145225 4 1 0 -5.301797 0.664897 1.103349 5 1 0 -4.571463 -0.605884 2.154577 6 6 0 -3.648120 -2.212500 0.053986 7 1 0 -3.423729 -2.602940 -0.943901 8 6 0 -3.263367 -2.881972 1.143389 9 1 0 -3.455160 -2.548251 2.153216 10 1 0 -2.725468 -3.817916 1.100190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094794 0.000000 3 C 1.335299 2.111952 0.000000 4 H 2.126786 2.478319 1.080372 0.000000 5 H 2.134643 3.097752 1.080692 1.803706 0.000000 6 C 1.468355 2.163080 2.490933 3.480692 2.801117 7 H 2.163079 2.370230 3.405572 4.289188 3.860841 8 C 2.490932 3.405572 3.011342 4.091097 2.813218 9 H 2.801119 3.860844 2.813218 3.851831 2.240295 10 H 3.480685 4.289182 4.091092 5.170406 3.851828 6 7 8 9 10 6 C 0.000000 7 H 1.094794 0.000000 8 C 1.335300 2.111955 0.000000 9 H 2.134649 3.097759 1.080697 0.000000 10 H 2.126780 2.478315 1.080367 1.803708 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 0.000000 0.935158 0.000000 2 1 0 -0.503902 1.907093 0.000000 3 6 0 1.333496 0.865790 0.000000 4 1 0 1.968755 1.739660 0.000000 5 1 0 1.887317 -0.062206 0.000000 6 6 0 -0.909485 -0.217623 0.000000 7 1 0 -1.972000 0.046266 0.000000 8 6 0 -0.531699 -1.498366 0.000000 9 1 0 0.499705 -1.821028 0.000000 10 1 0 -1.233746 -2.319538 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7039373 5.8644510 4.5699884 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 1.767192280665 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 -0.952236341775 3.603883328717 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 2.519941376247 1.636105200438 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 3.720407239815 3.287480793623 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 H5 Shell 5 S 6 bf 11 - 11 3.566512888952 -0.117552772318 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 -1.718677984842 -0.411247223997 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 -3.726539286444 0.087429202846 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 -1.004764941209 -2.831501122411 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 0.944306071376 -3.441244443165 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 -2.331441273093 -4.383290917870 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 70.7006921822 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: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\Butadiene pm6 optimisation.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) = 0.469142394956E-01 A.U. after 2 cycles NFock= 1 Conv=0.68D-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=2.76D+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=8.51D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.90D-05 Max=7.67D-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=1.08D-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 32.80 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 -- -1.03444 -0.94036 -0.80963 -0.67666 -0.62061 Alpha occ. eigenvalues -- -0.55079 -0.52090 -0.45601 -0.43939 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01104 0.07396 0.16137 0.18987 0.21339 Alpha virt. eigenvalues -- 0.21557 0.21592 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 -- -1.03444 -0.94036 -0.80963 -0.67666 -0.62061 1 1 C 1S 0.50457 -0.32705 -0.29127 -0.30670 -0.01055 2 1PX 0.04025 -0.22275 0.32913 0.00666 -0.05035 3 1PY -0.10445 -0.10826 0.02311 -0.21606 0.43080 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.17932 -0.14402 -0.20638 -0.26393 0.26154 6 3 C 1S 0.37195 -0.47545 0.36560 0.23637 0.05423 7 1PX -0.15391 0.09563 0.16610 0.34243 0.11632 8 1PY -0.02163 -0.04959 -0.01554 -0.09803 0.37134 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.12404 -0.21220 0.21788 0.19465 0.26267 11 5 H 1S 0.15112 -0.16815 0.23396 0.26254 -0.14141 12 6 C 1S 0.50456 0.32705 -0.29127 0.30670 -0.01055 13 1PX 0.11095 -0.05345 0.05412 -0.21168 -0.43069 14 1PY -0.01484 -0.24183 -0.32547 -0.04380 -0.05128 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.17932 0.14402 -0.20638 0.26393 0.26154 17 8 C 1S 0.37195 0.47545 0.36560 -0.23637 0.05422 18 1PX -0.01478 -0.07048 0.05376 -0.17502 -0.33408 19 1PY 0.15472 0.08147 -0.15793 0.31022 -0.19954 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.15112 0.16815 0.23396 -0.26253 -0.14142 22 10 H 1S 0.12404 0.21220 0.21788 -0.19466 0.26267 6 7 8 9 10 O O O O O Eigenvalues -- -0.55079 -0.52090 -0.45601 -0.43939 -0.43741 1 1 C 1S 0.01049 -0.04942 -0.08355 -0.05111 0.00000 2 1PX 0.42951 -0.21751 0.28328 0.14369 0.00000 3 1PY 0.03918 0.18937 -0.21774 0.42403 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.55578 5 2 H 1S -0.11686 0.16704 -0.31694 0.23580 0.00000 6 3 C 1S -0.01542 -0.04072 0.03631 0.00189 0.00000 7 1PX -0.42407 0.27987 -0.23965 -0.10863 0.00000 8 1PY 0.18333 0.41104 0.32989 -0.33226 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.43716 10 4 H 1S -0.08498 0.33756 0.11952 -0.27502 0.00000 11 5 H 1S -0.28163 -0.15362 -0.28817 0.20858 0.00000 12 6 C 1S 0.01049 0.04942 0.08355 -0.05111 0.00000 13 1PX 0.06184 0.23479 -0.27770 -0.37895 0.00000 14 1PY -0.42683 -0.16748 0.22482 -0.23843 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.55578 16 7 H 1S -0.11686 -0.16704 0.31695 0.23579 0.00000 17 8 C 1S -0.01542 0.04072 -0.03631 0.00189 0.00000 18 1PX -0.27698 0.33462 0.37661 0.29785 0.00000 19 1PY 0.36977 0.36784 -0.15630 0.18297 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.43716 21 9 H 1S -0.28163 0.15362 0.28818 0.20857 0.00000 22 10 H 1S -0.08498 -0.33756 -0.11952 -0.27502 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01104 0.07396 0.16137 0.18987 1 1 C 1S 0.00000 0.00000 0.00000 -0.27643 -0.02243 2 1PX 0.00000 0.00000 0.00000 0.34233 0.32571 3 1PY 0.00000 0.00000 0.00000 0.47424 -0.23740 4 1PZ -0.42472 -0.43716 0.56535 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 -0.05687 0.39937 6 3 C 1S 0.00000 0.00000 0.00000 0.01008 -0.09271 7 1PX 0.00000 0.00000 0.00000 0.08240 0.26683 8 1PY 0.00000 0.00000 0.00000 0.11492 -0.18125 9 1PZ -0.56534 0.55578 -0.42472 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 -0.22256 0.08030 11 5 H 1S 0.00000 0.00000 0.00000 0.09287 -0.24177 12 6 C 1S 0.00000 0.00000 0.00000 0.27643 -0.02243 13 1PX 0.00000 0.00000 0.00000 0.38156 0.30669 14 1PY 0.00000 0.00000 0.00000 0.44330 -0.26152 15 1PZ 0.42472 -0.43716 -0.56534 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.05687 0.39937 17 8 C 1S 0.00000 0.00000 0.00000 -0.01008 -0.09271 18 1PX 0.00000 0.00000 0.00000 0.09259 0.23837 19 1PY 0.00000 0.00000 0.00000 0.10688 -0.21733 20 1PZ 0.56534 0.55578 0.42472 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 -0.09287 -0.24178 22 10 H 1S 0.00000 0.00000 0.00000 0.22256 0.08030 16 17 18 19 20 V V V V V Eigenvalues -- 0.21339 0.21557 0.21592 0.23005 0.23271 1 1 C 1S 0.34817 0.29946 -0.25779 -0.01752 -0.04052 2 1PX -0.17046 0.34445 -0.22744 -0.13469 0.04373 3 1PY 0.14247 -0.07437 -0.02476 0.05740 0.27004 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.45333 -0.01878 0.10181 -0.07574 -0.15796 6 3 C 1S -0.13013 -0.16655 0.11844 0.42468 -0.19098 7 1PX 0.03515 0.43994 -0.34716 0.16995 -0.17318 8 1PY 0.18373 -0.13612 -0.29827 -0.06830 -0.34213 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S -0.06454 0.00034 0.33825 -0.32310 0.46042 11 5 H 1S 0.26036 -0.21393 -0.18211 -0.39277 -0.05631 12 6 C 1S -0.34821 -0.29968 -0.25749 -0.01752 0.04067 13 1PX 0.17822 -0.15251 -0.02873 -0.08727 0.25232 14 1PY -0.13259 0.31787 0.22671 0.11763 0.10533 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.45334 0.01887 0.10174 -0.07581 0.15777 17 8 C 1S 0.13016 0.16664 0.11830 0.42464 0.19102 18 1PX 0.17053 -0.23458 0.20946 0.10606 -0.29225 19 1PY 0.07699 0.39655 0.40668 -0.14931 -0.24814 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S -0.26039 0.21379 -0.18228 -0.39279 0.05611 22 10 H 1S 0.06457 -0.00004 0.33822 -0.32297 -0.46041 21 22 V V Eigenvalues -- 0.23402 0.24474 1 1 C 1S -0.30093 -0.02262 2 1PX -0.08058 0.23647 3 1PY -0.24762 -0.18630 4 1PZ 0.00000 0.00000 5 2 H 1S 0.33461 0.21731 6 3 C 1S 0.14782 -0.36584 7 1PX -0.15202 -0.07819 8 1PY 0.30138 0.16642 9 1PZ 0.00000 0.00000 10 4 H 1S -0.24501 0.15221 11 5 H 1S 0.18350 0.41335 12 6 C 1S -0.30091 0.02262 13 1PX 0.22220 -0.23620 14 1PY 0.13603 0.18662 15 1PZ 0.00000 0.00000 16 7 H 1S 0.33470 -0.21730 17 8 C 1S 0.14790 0.36582 18 1PX -0.32864 0.18002 19 1PY 0.07758 -0.03731 20 1PZ 0.00000 0.00000 21 9 H 1S 0.18355 -0.41331 22 10 H 1S -0.24524 -0.15221 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10542 2 1PX -0.03996 0.98966 3 1PY 0.05053 -0.04146 1.04010 4 1PZ 0.00000 0.00000 0.00000 0.97855 5 2 H 1S 0.56166 -0.37196 0.71568 0.00000 0.86232 6 3 C 1S 0.32466 0.50569 -0.04412 0.00000 -0.00909 7 1PX -0.51254 -0.60583 0.05637 0.00000 0.02207 8 1PY 0.01401 0.04150 0.12145 0.00000 -0.01240 9 1PZ 0.00000 0.00000 0.00000 0.96615 0.00000 10 4 H 1S -0.01490 -0.00708 0.00821 0.00000 -0.02250 11 5 H 1S 0.00425 -0.01959 0.00249 0.00000 0.08904 12 6 C 1S 0.26362 -0.27151 -0.39149 0.00000 -0.02344 13 1PX 0.31756 -0.20633 -0.39539 0.00000 -0.01941 14 1PY 0.35516 -0.33807 -0.38183 0.00000 -0.01618 15 1PZ 0.00000 0.00000 0.00000 0.25701 0.00000 16 7 H 1S -0.02344 0.01122 0.02264 0.00000 -0.01269 17 8 C 1S -0.00325 -0.00081 0.01673 0.00000 0.03979 18 1PX -0.01799 0.01237 0.00224 0.00000 -0.01129 19 1PY -0.01242 0.01808 0.02830 0.00000 0.05092 20 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 21 9 H 1S -0.02033 0.01645 0.02194 0.00000 0.00664 22 10 H 1S 0.05298 -0.04307 -0.06705 0.00000 -0.01326 6 7 8 9 10 6 3 C 1S 1.12018 7 1PX 0.06299 1.03722 8 1PY -0.00279 -0.00008 1.14490 9 1PZ 0.00000 0.00000 0.00000 1.02145 10 4 H 1S 0.55665 0.45151 0.67378 0.00000 0.85173 11 5 H 1S 0.55322 0.39163 -0.71191 0.00000 -0.00074 12 6 C 1S -0.00325 0.00789 0.02039 0.00000 0.05298 13 1PX -0.01646 0.02284 0.00475 0.00000 0.05519 14 1PY -0.00311 0.02058 0.01783 0.00000 0.05749 15 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 16 7 H 1S 0.03979 -0.05215 -0.00087 0.00000 -0.01326 17 8 C 1S -0.01941 0.00150 0.01462 0.00000 0.00667 18 1PX -0.01387 -0.01165 0.01624 0.00000 0.00521 19 1PY -0.00486 0.00896 -0.00562 0.00000 -0.00158 20 1PZ 0.00000 0.00000 0.00000 -0.25701 0.00000 21 9 H 1S 0.00204 -0.00792 -0.00948 0.00000 -0.00268 22 10 H 1S 0.00667 0.00275 -0.00470 0.00000 0.00713 11 12 13 14 15 11 5 H 1S 0.84848 12 6 C 1S -0.02033 1.10542 13 1PX -0.01751 -0.05844 1.05614 14 1PY -0.02111 0.02710 -0.02555 0.97362 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97855 16 7 H 1S 0.00664 0.56166 -0.78259 0.19520 0.00000 17 8 C 1S 0.00204 0.32466 0.16059 -0.48154 0.00000 18 1PX 0.00738 -0.13290 0.05991 0.20081 0.00000 19 1PY 0.00990 0.49521 0.21567 -0.54430 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96615 21 9 H 1S 0.03310 0.00425 -0.00698 0.01847 0.00000 22 10 H 1S -0.00268 -0.01490 -0.00963 0.00497 0.00000 16 17 18 19 20 16 7 H 1S 0.86232 17 8 C 1S -0.00909 1.12018 18 1PX 0.01720 0.01737 1.13911 19 1PY -0.01858 -0.06061 0.02430 1.04302 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02145 21 9 H 1S 0.08904 0.55322 0.78350 -0.21520 0.00000 22 10 H 1S -0.02250 0.55665 -0.55021 -0.59591 0.00000 21 22 21 9 H 1S 0.84848 22 10 H 1S -0.00074 0.85173 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10542 2 1PX 0.00000 0.98966 3 1PY 0.00000 0.00000 1.04010 4 1PZ 0.00000 0.00000 0.00000 0.97855 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86232 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 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 C 1S 1.12018 7 1PX 0.00000 1.03722 8 1PY 0.00000 0.00000 1.14490 9 1PZ 0.00000 0.00000 0.00000 1.02145 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85173 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 0.84848 12 6 C 1S 0.00000 1.10542 13 1PX 0.00000 0.00000 1.05614 14 1PY 0.00000 0.00000 0.00000 0.97362 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97855 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 0.86232 17 8 C 1S 0.00000 1.12018 18 1PX 0.00000 0.00000 1.13911 19 1PY 0.00000 0.00000 0.00000 1.04302 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02145 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 0.85173 Gross orbital populations: 1 1 1 C 1S 1.10542 2 1PX 0.98966 3 1PY 1.04010 4 1PZ 0.97855 5 2 H 1S 0.86232 6 3 C 1S 1.12018 7 1PX 1.03722 8 1PY 1.14490 9 1PZ 1.02145 10 4 H 1S 0.85173 11 5 H 1S 0.84848 12 6 C 1S 1.10542 13 1PX 1.05614 14 1PY 0.97362 15 1PZ 0.97855 16 7 H 1S 0.86232 17 8 C 1S 1.12018 18 1PX 1.13911 19 1PY 1.04302 20 1PZ 1.02145 21 9 H 1S 0.84848 22 10 H 1S 0.85173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113727 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862324 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.323744 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851729 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848476 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113727 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 C 0.000000 0.000000 0.000000 0.000000 4 H 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 0.862324 0.000000 0.000000 0.000000 8 C 0.000000 4.323744 0.000000 0.000000 9 H 0.000000 0.000000 0.848475 0.000000 10 H 0.000000 0.000000 0.000000 0.851730 Mulliken charges: 1 1 C -0.113727 2 H 0.137676 3 C -0.323744 4 H 0.148271 5 H 0.151524 6 C -0.113727 7 H 0.137676 8 C -0.323744 9 H 0.151525 10 H 0.148270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023949 3 C -0.023949 6 C 0.023949 8 C -0.023949 APT charges: 1 1 C -0.088045 2 H 0.148770 3 C -0.417560 4 H 0.198341 5 H 0.158492 6 C -0.088046 7 H 0.148772 8 C -0.417559 9 H 0.158493 10 H 0.198340 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060726 3 C -0.060727 6 C 0.060726 8 C -0.060725 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0574 Y= 0.0453 Z= 0.0000 Tot= 0.0732 N-N= 7.070069218215D+01 E-N=-1.145168455851D+02 KE=-1.311495633972D+01 Symmetry A' KE=-1.164026581801D+01 Symmetry A" KE=-1.474690521704D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034436 -1.014436 2 O -0.940364 -0.918026 3 O -0.809633 -0.795560 4 O -0.676663 -0.666208 5 O -0.620607 -0.584028 6 O -0.550786 -0.482112 7 O -0.520898 -0.489661 8 O -0.456012 -0.443482 9 O -0.439391 -0.426620 10 O -0.437408 -0.402449 11 O -0.351679 -0.334896 12 V 0.011035 -0.246704 13 V 0.073962 -0.204909 14 V 0.161367 -0.165059 15 V 0.189868 -0.192096 16 V 0.213388 -0.227178 17 V 0.215573 -0.130121 18 V 0.215924 -0.165452 19 V 0.230048 -0.221606 20 V 0.232713 -0.178879 21 V 0.234021 -0.179245 22 V 0.244736 -0.191821 Total kinetic energy from orbitals=-1.311495633972D+01 Exact polarizability: 44.246 6.683 47.444 0.000 0.000 6.698 Approx polarizability: 31.801 0.123 31.860 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 --- -81.5666 -0.0295 -0.0102 -0.0015 4.7843 5.3799 Low frequencies --- 9.3048 283.3589 479.4984 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.5959581 1.6209734 6.0201893 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 -- -81.5631 283.3589 479.4984 Red. masses -- 1.5051 2.5507 1.1348 Frc consts -- 0.0059 0.1207 0.1537 IR Inten -- 0.0000 0.5848 7.9219 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.08 -0.06 0.00 0.00 0.00 -0.07 2 1 0.00 0.00 0.50 -0.04 -0.11 0.00 0.00 0.00 0.22 3 6 0.00 0.00 -0.08 0.09 0.23 0.00 0.00 0.00 0.04 4 1 0.00 0.00 0.11 -0.13 0.40 0.00 0.00 0.00 0.54 5 1 0.00 0.00 -0.46 0.32 0.37 0.00 0.00 0.00 -0.39 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 0.09 0.07 0.00 0.00 0.00 0.22 8 6 0.00 0.00 0.08 -0.20 -0.14 0.00 0.00 0.00 0.04 9 1 0.00 0.00 0.46 -0.29 -0.40 0.00 0.00 0.00 -0.39 10 1 0.00 0.00 -0.11 -0.42 0.04 0.00 0.00 0.00 0.54 4 5 6 A' A" A' Frequencies -- 559.2265 680.7553 910.5951 Red. masses -- 2.3533 1.3048 1.5082 Frc consts -- 0.4336 0.3563 0.7368 IR Inten -- 0.1803 0.0000 4.4402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 0.00 0.00 0.00 0.12 0.04 0.07 0.00 2 1 -0.13 0.16 0.00 0.00 0.00 0.12 -0.06 0.01 0.00 3 6 -0.09 -0.03 0.00 0.00 0.00 -0.01 0.06 0.11 0.00 4 1 0.23 -0.28 0.00 0.00 0.00 -0.56 0.50 -0.25 0.00 5 1 -0.45 -0.26 0.00 0.00 0.00 0.40 -0.35 -0.19 0.00 6 6 0.23 -0.02 0.00 0.00 0.00 -0.12 -0.06 -0.06 0.00 7 1 0.18 -0.09 0.00 0.00 0.00 -0.12 -0.02 0.06 0.00 8 6 -0.01 -0.10 0.00 0.00 0.00 0.01 -0.09 -0.09 0.00 9 1 -0.15 -0.49 0.00 0.00 0.00 -0.40 0.10 0.39 0.00 10 1 -0.33 0.16 0.00 0.00 0.00 0.56 0.36 -0.43 0.00 7 8 9 A" A" A" Frequencies -- 937.9623 985.8475 1041.9553 Red. masses -- 1.1600 1.4432 1.3555 Frc consts -- 0.6013 0.8264 0.8671 IR Inten -- 40.5717 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 -0.04 2 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 -0.02 3 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.12 4 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 -0.48 5 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 -0.51 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 0.51 10 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 0.48 10 11 12 A' A" A' Frequencies -- 1043.9703 1048.8929 1132.8940 Red. masses -- 1.5816 1.3259 1.7299 Frc consts -- 1.0156 0.8594 1.3081 IR Inten -- 28.3822 157.4730 0.2456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.00 0.00 0.00 -0.03 0.01 0.17 0.00 2 1 0.15 0.18 0.00 0.00 0.00 -0.05 0.45 0.37 0.00 3 6 -0.04 -0.11 0.00 0.00 0.00 0.12 0.07 -0.03 0.00 4 1 -0.45 0.23 0.00 0.00 0.00 -0.47 0.01 0.04 0.00 5 1 0.36 0.18 0.00 0.00 0.00 -0.51 0.31 0.15 0.00 6 6 0.11 0.01 0.00 0.00 0.00 -0.03 -0.16 -0.05 0.00 7 1 0.14 0.18 0.00 0.00 0.00 -0.05 -0.26 -0.53 0.00 8 6 -0.10 -0.07 0.00 0.00 0.00 0.12 0.04 -0.06 0.00 9 1 0.09 0.40 0.00 0.00 0.00 -0.51 -0.07 -0.34 0.00 10 1 0.33 -0.38 0.00 0.00 0.00 -0.47 -0.04 -0.02 0.00 13 14 15 A' A' A' Frequencies -- 1268.7977 1299.6381 1330.9413 Red. masses -- 1.1185 1.2637 1.1004 Frc consts -- 1.0609 1.2576 1.1485 IR Inten -- 0.5113 0.0126 10.2113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 -0.01 -0.09 0.00 0.04 0.01 0.00 2 1 0.58 0.28 0.00 0.55 0.22 0.00 -0.17 -0.11 0.00 3 6 -0.04 0.04 0.00 -0.02 0.05 0.00 0.05 -0.01 0.00 4 1 -0.08 0.06 0.00 -0.09 0.07 0.00 -0.38 0.30 0.00 5 1 -0.24 -0.09 0.00 -0.31 -0.14 0.00 -0.38 -0.27 0.00 6 6 -0.04 -0.02 0.00 0.09 0.04 0.00 0.00 0.04 0.00 7 1 0.14 0.63 0.00 -0.09 -0.59 0.00 -0.06 -0.19 0.00 8 6 0.05 -0.03 0.00 -0.05 0.01 0.00 -0.02 0.04 0.00 9 1 -0.03 -0.25 0.00 0.07 0.34 0.00 -0.17 -0.43 0.00 10 1 0.08 -0.07 0.00 -0.09 0.07 0.00 0.39 -0.30 0.00 16 17 18 A' A' A' Frequencies -- 1351.6112 1774.6875 1778.2554 Red. masses -- 1.2910 9.0345 8.1747 Frc consts -- 1.3895 16.7648 15.2303 IR Inten -- 31.9602 0.2052 0.1426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 0.46 0.10 0.00 0.43 -0.02 0.00 2 1 0.13 0.04 0.00 0.20 -0.11 0.00 -0.14 -0.25 0.00 3 6 -0.07 0.02 0.00 -0.38 0.01 0.00 -0.38 0.02 0.00 4 1 0.41 -0.34 0.00 -0.12 -0.14 0.00 -0.09 -0.19 0.00 5 1 0.34 0.26 0.00 -0.07 0.21 0.00 -0.07 0.20 0.00 6 6 0.06 0.07 0.00 0.01 -0.47 0.00 -0.12 0.41 0.00 7 1 -0.01 -0.14 0.00 0.15 -0.16 0.00 -0.21 -0.20 0.00 8 6 -0.04 0.06 0.00 -0.10 0.37 0.00 0.11 -0.36 0.00 9 1 -0.17 -0.39 0.00 -0.22 0.02 0.00 0.22 -0.02 0.00 10 1 0.42 -0.32 0.00 0.11 0.15 0.00 -0.16 -0.13 0.00 19 20 21 A' A' A' Frequencies -- 2719.6107 2722.3044 2744.3938 Red. masses -- 1.0794 1.0846 1.0824 Frc consts -- 4.7037 4.7357 4.8034 IR Inten -- 30.8061 0.9744 49.2638 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.02 0.02 0.00 0.02 -0.04 0.00 2 1 -0.19 0.35 0.00 0.15 -0.28 0.00 -0.28 0.51 0.00 3 6 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 1 -0.25 -0.30 0.00 0.28 0.33 0.00 0.19 0.23 0.00 5 1 0.24 -0.36 0.00 -0.26 0.38 0.00 -0.15 0.21 0.00 6 6 -0.03 0.01 0.00 -0.02 0.01 0.00 -0.04 0.01 0.00 7 1 0.39 -0.10 0.00 0.31 -0.08 0.00 0.56 -0.15 0.00 8 6 0.05 0.01 0.00 0.05 0.01 0.00 -0.04 -0.01 0.00 9 1 -0.41 0.15 0.00 -0.43 0.16 0.00 0.24 -0.09 0.00 10 1 -0.23 -0.31 0.00 -0.26 -0.35 0.00 0.18 0.24 0.00 22 23 24 A' A' A' Frequencies -- 2753.7974 2782.6921 2789.2521 Red. masses -- 1.0852 1.0552 1.0544 Frc consts -- 4.8486 4.8141 4.8330 IR Inten -- 134.5320 141.8275 73.9254 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.30 0.56 0.00 -0.02 0.04 0.00 0.01 -0.02 0.00 3 6 0.00 -0.03 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 4 1 0.15 0.18 0.00 -0.30 -0.41 0.00 0.30 0.41 0.00 5 1 -0.12 0.17 0.00 -0.25 0.42 0.00 0.25 -0.42 0.00 6 6 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 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 6 0.03 0.01 0.00 -0.01 0.04 0.00 -0.01 0.04 0.00 9 1 -0.20 0.08 0.00 0.47 -0.15 0.00 0.47 -0.15 0.00 10 1 -0.14 -0.18 0.00 -0.33 -0.38 0.00 -0.33 -0.38 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 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 -- 87.16899 307.74257 394.91155 X 0.61939 0.78508 0.00000 Y 0.78508 -0.61939 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99363 0.28145 0.21932 Rotational constants (GHZ): 20.70394 5.86445 4.56999 1 imaginary frequencies ignored. Zero-point vibrational energy 205882.9 (Joules/Mol) 49.20720 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.69 689.89 804.60 979.45 1310.14 (Kelvin) 1349.52 1418.41 1499.14 1502.04 1509.12 1629.98 1825.51 1869.89 1914.93 1944.66 2553.38 2558.51 3912.91 3916.78 3948.57 3962.10 4003.67 4013.11 Zero-point correction= 0.078417 (Hartree/Particle) Thermal correction to Energy= 0.082533 Thermal correction to Enthalpy= 0.083477 Thermal correction to Gibbs Free Energy= 0.052312 Sum of electronic and zero-point Energies= 0.125331 Sum of electronic and thermal Energies= 0.129447 Sum of electronic and thermal Enthalpies= 0.130392 Sum of electronic and thermal Free Energies= 0.099226 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.790 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 50.013 8.189 3.833 Vibration 1 0.682 1.705 1.513 Vibration 2 0.836 1.296 0.711 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.867127D-24 -24.061917 -55.404612 Total V=0 0.101664D+13 12.007169 27.647528 Vib (Bot) 0.150695D-35 -35.821900 -82.482974 Vib (Bot) 1 0.677302D+00 -0.169218 -0.389638 Vib (Bot) 2 0.348945D+00 -0.457243 -1.052841 Vib (Bot) 3 0.278133D+00 -0.555747 -1.279655 Vib (V=0) 0.176679D+01 0.247186 0.569166 Vib (V=0) 1 0.134187D+01 0.127709 0.294061 Vib (V=0) 2 0.110972D+01 0.045215 0.104111 Vib (V=0) 3 0.107215D+01 0.030256 0.069668 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368444D+05 4.566371 10.514458 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006918 0.000012038 -0.000089308 2 1 0.000024485 -0.000042604 0.000085639 3 6 0.000004685 -0.000008152 -0.000034547 4 1 0.000003962 -0.000006894 0.000014576 5 1 -0.000006039 0.000010507 0.000023487 6 6 0.000006828 -0.000011881 -0.000087333 7 1 -0.000024327 0.000042329 0.000085821 8 6 -0.000006410 0.000011154 -0.000034512 9 1 0.000006443 -0.000011211 0.000021053 10 1 -0.000002709 0.000004713 0.000015123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089308 RMS 0.000036498 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098307 RMS 0.000026831 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 0.02668 Eigenvalues --- 0.04665 0.04665 0.08556 0.08612 0.10523 Eigenvalues --- 0.10527 0.11166 0.11552 0.13745 0.16949 Eigenvalues --- 0.26849 0.26928 0.27677 0.27882 0.28076 Eigenvalues --- 0.28148 0.43036 0.77068 0.78357 Eigenvalue 1 is -9.49D-04 should be greater than 0.000000 Eigenvector: D8 D6 D7 D5 D2 1 -0.51728 -0.49949 -0.49949 -0.48171 -0.02237 D11 D1 D12 D10 D3 1 -0.02237 -0.01126 -0.01126 0.00753 0.00753 Angle between quadratic step and forces= 28.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010779 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.55D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06886 -0.00010 0.00000 -0.00037 -0.00037 2.06849 R2 2.52335 0.00000 0.00000 0.00000 0.00000 2.52334 R3 2.77479 -0.00004 0.00000 -0.00003 -0.00003 2.77476 R4 2.04161 -0.00001 0.00000 -0.00002 -0.00002 2.04158 R5 2.04221 0.00002 0.00000 0.00006 0.00006 2.04228 R6 2.06886 -0.00010 0.00000 -0.00037 -0.00037 2.06849 R7 2.52335 0.00000 0.00000 -0.00001 -0.00001 2.52334 R8 2.04222 0.00002 0.00000 0.00006 0.00006 2.04228 R9 2.04160 -0.00001 0.00000 -0.00001 -0.00001 2.04158 A1 2.10107 0.00001 0.00000 0.00009 0.00009 2.10116 A2 1.99533 -0.00001 0.00000 -0.00006 -0.00006 1.99527 A3 2.18679 0.00000 0.00000 -0.00003 -0.00003 2.18676 A4 2.14741 0.00001 0.00000 0.00010 0.00010 2.14751 A5 2.16083 0.00002 0.00000 0.00017 0.00017 2.16099 A6 1.97495 -0.00002 0.00000 -0.00026 -0.00026 1.97469 A7 1.99533 -0.00001 0.00000 -0.00006 -0.00006 1.99527 A8 2.18679 0.00000 0.00000 -0.00003 -0.00003 2.18676 A9 2.10107 0.00001 0.00000 0.00008 0.00008 2.10116 A10 2.16083 0.00002 0.00000 0.00016 0.00016 2.16099 A11 2.14740 0.00001 0.00000 0.00010 0.00010 2.14751 A12 1.97495 -0.00002 0.00000 -0.00027 -0.00027 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000098 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000236 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-4.862342D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3353 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4684 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0804 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0807 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0948 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.3353 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3824 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.3238 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.2938 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.0374 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.8063 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.1563 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.3238 -DE/DX = 0.0 ! ! A8 A(1,6,8) 125.2936 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3826 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.8064 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0371 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1566 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 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-278|Freq|RPM6|ZDO|C4H6|GCF14|27-Feb-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-4.3797779363,-0.9394158085,0.0548832744|H,-4.604 7765877,-0.5479181575,-0.9424531356|C,-4.7638694234,-0.2710966171,1.14 52251989|H,-5.301796799,0.6648970173,1.1033489305|H,-4.5714628174,-0.6 058841089,2.1545774032|C,-3.6481204663,-2.2124998077,0.0539861334|H,-3 .4237294507,-2.602940178,-0.9439010866|C,-3.2633665479,-2.8819716232,1 .1433885882|H,-3.4551601471,-2.5482507574,2.1532156341|H,-2.7254675895 ,-3.817915812,1.1001900096||Version=EM64W-G09RevD.01|State=1-A'|HF=0.0 469142|RMSD=6.794e-010|RMSF=3.650e-005|ZeroPoint=0.0784167|Thermal=0.0 825331|Dipole=-0.0000098,0.0000171,-0.0287855|DipoleDeriv=-0.0790315,- 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BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 27 16:15:26 2017.