Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6888. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Jan-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 1\opt butadiene pm6 \butadine opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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; ------------- butadiene opt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.22084 -0.5335 0. H -2.54616 -1.46014 0.4521 H -1.16343 -0.51373 -0.21937 C -3.03971 0.48767 -0.25441 H -2.67371 1.41458 -0.70517 C -4.47865 0.48767 0.05 H -4.84464 1.41458 0.50076 C -5.29751 -0.5335 -0.2044 H -4.97219 -1.46014 -0.6565 H -6.35493 -0.51373 0.01497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 estimate D2E/DX2 ! ! R2 R(1,3) 1.0801 estimate D2E/DX2 ! ! R3 R(1,4) 1.3334 estimate D2E/DX2 ! ! R4 R(4,5) 1.0938 estimate D2E/DX2 ! ! R5 R(4,6) 1.4708 estimate D2E/DX2 ! ! R6 R(6,7) 1.0938 estimate D2E/DX2 ! ! R7 R(6,8) 1.3334 estimate D2E/DX2 ! ! R8 R(8,9) 1.0811 estimate D2E/DX2 ! ! R9 R(8,10) 1.0801 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.2782 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.4611 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.2593 estimate D2E/DX2 ! ! A4 A(1,4,5) 121.4758 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.1469 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.3727 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.3727 estimate D2E/DX2 ! ! A8 A(4,6,8) 124.1469 estimate D2E/DX2 ! ! A9 A(7,6,8) 121.4758 estimate D2E/DX2 ! ! A10 A(6,8,9) 123.4611 estimate D2E/DX2 ! ! A11 A(6,8,10) 123.2593 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.2782 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.4499 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.2745 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1009 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.2763 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 136.214 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -44.5581 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -43.014 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 136.214 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.2744 estimate D2E/DX2 ! ! D10 D(4,6,8,10) -179.2763 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 179.4498 estimate D2E/DX2 ! ! D12 D(7,6,8,10) -0.1009 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 -2.220844 -0.533499 0.000000 2 1 0 -2.546163 -1.460137 0.452097 3 1 0 -1.163431 -0.513729 -0.219373 4 6 0 -3.039707 0.487670 -0.254405 5 1 0 -2.673714 1.414584 -0.705166 6 6 0 -4.478651 0.487670 0.050003 7 1 0 -4.844643 1.414584 0.500764 8 6 0 -5.297514 -0.533499 -0.204402 9 1 0 -4.972195 -1.460137 -0.656500 10 1 0 -6.354927 -0.513729 0.014972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081149 0.000000 3 H 1.080110 1.805134 0.000000 4 C 1.333433 2.129949 2.127073 0.000000 5 H 2.120702 3.101540 2.497066 1.093758 0.000000 6 C 2.478503 2.773110 3.473622 1.470790 2.165005 7 H 3.306072 3.680951 4.217619 2.165004 2.483385 8 C 3.083452 2.976505 4.134157 2.478503 3.306073 9 H 2.976505 2.667324 3.948854 2.773111 3.680952 10 H 4.134157 3.948854 5.196782 3.473622 4.217620 6 7 8 9 10 6 C 0.000000 7 H 1.093757 0.000000 8 C 1.333433 2.120702 0.000000 9 H 2.129949 3.101540 1.081149 0.000000 10 H 2.127073 2.497067 1.080110 1.805134 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136237 1.535695 -0.477882 2 1 0 0.581020 1.200446 -1.404520 3 1 0 -0.059670 2.597706 -0.458112 4 6 0 -0.136237 0.722666 0.543287 5 1 0 -0.578784 1.098549 1.470201 6 6 0 0.136237 -0.722666 0.543287 7 1 0 0.578784 -1.098549 1.470201 8 6 0 -0.136237 -1.535695 -0.477882 9 1 0 -0.581020 -1.200446 -1.404520 10 1 0 0.059670 -2.597706 -0.458112 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5125285 5.5949800 4.6172682 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.257449965971 2.902042911369 -0.903066089113 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 1.097968380809 2.268513564211 -2.654158109910 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -0.112760122253 4.908952808755 -0.865706279943 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -0.257449967020 1.365640073310 1.026663715503 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -1.093742487447 2.075957398932 2.778277297771 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 0.257449967020 -1.365640073310 1.026663715503 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 1.093742487447 -2.075957398932 2.778277297771 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 -0.257449965971 -2.902042911369 -0.903066089113 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 -1.097968380809 -2.268513564211 -2.654158109910 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 0.112760122253 -4.908952808755 -0.865706279943 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 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6107430799 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) 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= 12 J= 10 Cut=1.00D-07 Err=3.01D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.464522450029E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94200 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53670 -0.47184 -0.43499 -0.41334 Alpha occ. eigenvalues -- -0.35899 Alpha virt. eigenvalues -- 0.01943 0.06360 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23589 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94200 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.36781 0.47758 0.37311 -0.22777 0.04133 2 1PX -0.02461 -0.02826 0.02117 -0.12044 -0.08686 3 1PY -0.11634 -0.02794 0.10556 -0.12687 0.35019 4 1PZ 0.10338 0.09707 -0.13106 0.29625 0.14088 5 2 H 1S 0.14537 0.17415 0.22755 -0.26516 -0.14754 6 3 H 1S 0.12216 0.21094 0.22886 -0.17467 0.25331 7 4 C 1S 0.50839 0.32406 -0.28405 0.30965 -0.00227 8 1PX 0.03848 0.01870 0.01727 -0.12624 -0.11138 9 1PY -0.05507 0.22594 0.23209 0.14882 0.29371 10 1PZ -0.08925 -0.10314 -0.23133 0.13396 0.30507 11 5 H 1S 0.18136 0.13800 -0.19874 0.27755 0.26568 12 6 C 1S 0.50839 -0.32406 -0.28405 -0.30965 -0.00227 13 1PX -0.03848 0.01870 -0.01727 -0.12624 0.11138 14 1PY 0.05507 0.22594 -0.23209 0.14882 -0.29371 15 1PZ -0.08925 0.10314 -0.23133 -0.13396 0.30507 16 7 H 1S 0.18136 -0.13800 -0.19874 -0.27755 0.26568 17 8 C 1S 0.36781 -0.47758 0.37311 0.22777 0.04133 18 1PX 0.02461 -0.02826 -0.02117 -0.12044 0.08686 19 1PY 0.11634 -0.02794 -0.10556 -0.12687 -0.35019 20 1PZ 0.10338 -0.09707 -0.13106 -0.29625 0.14088 21 9 H 1S 0.14537 -0.17415 0.22755 0.26516 -0.14754 22 10 H 1S 0.12216 -0.21094 0.22886 0.17467 0.25331 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53670 -0.47184 -0.43499 -0.41334 1 1 C 1S -0.01895 -0.01255 0.01538 0.00805 -0.04584 2 1PX -0.16904 -0.14125 -0.08176 0.12039 0.43046 3 1PY -0.15265 0.45169 0.19402 -0.31362 0.13336 4 1PZ 0.40274 -0.07141 0.38443 -0.11572 0.06703 5 2 H 1S -0.27101 -0.09253 -0.31053 0.21706 0.04652 6 3 H 1S -0.09521 0.32549 0.17134 -0.27259 0.01836 7 4 C 1S 0.00866 -0.05359 -0.08176 -0.05077 0.02543 8 1PX 0.00704 -0.24866 0.25132 -0.10222 0.39162 9 1PY 0.31045 -0.03850 0.05476 0.40310 0.07687 10 1PZ -0.30629 0.24137 -0.20678 0.14846 0.32673 11 5 H 1S -0.11287 0.17837 -0.25740 0.23391 0.14542 12 6 C 1S 0.00866 0.05359 0.08176 -0.05077 -0.02543 13 1PX -0.00704 -0.24866 0.25132 0.10222 0.39162 14 1PY -0.31045 -0.03850 0.05476 -0.40310 0.07687 15 1PZ -0.30629 -0.24137 0.20678 0.14846 -0.32673 16 7 H 1S -0.11287 -0.17837 0.25740 0.23391 -0.14542 17 8 C 1S -0.01895 0.01255 -0.01538 0.00805 0.04584 18 1PX 0.16904 -0.14125 -0.08176 -0.12039 0.43046 19 1PY 0.15265 0.45169 0.19402 0.31362 0.13336 20 1PZ 0.40274 0.07141 -0.38443 -0.11572 -0.06703 21 9 H 1S -0.27101 0.09253 0.31053 0.21706 -0.04652 22 10 H 1S -0.09521 -0.32549 -0.17134 -0.27259 -0.01836 11 12 13 14 15 O V V V V Eigenvalues -- -0.35899 0.01943 0.06360 0.15998 0.19574 1 1 C 1S 0.02269 0.02397 0.03302 0.00370 -0.08191 2 1PX 0.49522 0.48217 -0.41221 -0.02766 0.09077 3 1PY 0.05961 0.06604 -0.09723 0.13667 0.01563 4 1PZ 0.23471 0.23116 -0.13205 0.00092 -0.29750 5 2 H 1S -0.00857 0.00158 0.00258 0.09532 -0.25143 6 3 H 1S -0.01037 -0.00734 -0.01032 -0.21661 0.08775 7 4 C 1S -0.00547 -0.00902 -0.00688 -0.27190 -0.03598 8 1PX 0.41896 -0.41526 0.49513 -0.10853 0.20214 9 1PY 0.06295 -0.07687 0.08049 0.57869 0.04076 10 1PZ 0.11061 -0.16865 0.21611 0.02103 -0.35064 11 5 H 1S -0.06053 -0.04695 -0.06008 -0.05917 0.39827 12 6 C 1S -0.00547 0.00902 -0.00688 0.27190 -0.03598 13 1PX -0.41896 -0.41526 -0.49513 -0.10853 -0.20214 14 1PY -0.06295 -0.07687 -0.08049 0.57869 -0.04076 15 1PZ 0.11061 0.16865 0.21611 -0.02103 -0.35064 16 7 H 1S -0.06053 0.04695 -0.06008 0.05917 0.39827 17 8 C 1S 0.02269 -0.02397 0.03302 -0.00370 -0.08191 18 1PX -0.49522 0.48217 0.41221 -0.02766 -0.09077 19 1PY -0.05961 0.06604 0.09723 0.13667 -0.01563 20 1PZ 0.23471 -0.23116 -0.13205 -0.00092 -0.29750 21 9 H 1S -0.00857 -0.00158 0.00258 -0.09532 -0.25143 22 10 H 1S -0.01037 0.00734 -0.01032 0.21661 0.08775 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07948 -0.19044 -0.09235 -0.17746 0.40751 2 1PX 0.10600 0.12089 -0.03490 0.09564 -0.05368 3 1PY -0.08218 0.22403 0.44338 -0.37286 0.12045 4 1PZ -0.18260 -0.36092 -0.12672 -0.07860 0.09159 5 2 H 1S -0.30255 -0.13350 0.13420 -0.08337 -0.15167 6 3 H 1S 0.04512 -0.02366 -0.34980 0.45971 -0.39282 7 4 C 1S -0.24511 0.39089 0.26639 -0.04282 -0.23170 8 1PX 0.07969 0.03604 0.04842 -0.08325 0.00398 9 1PY 0.04629 0.15100 0.17496 0.22431 -0.20503 10 1PZ -0.29876 -0.22517 -0.14658 0.12030 0.03933 11 5 H 1S 0.43698 -0.15061 -0.10877 -0.14943 0.18321 12 6 C 1S 0.24511 -0.39089 0.26639 0.04282 -0.23170 13 1PX 0.07969 0.03604 -0.04842 -0.08325 -0.00398 14 1PY 0.04629 0.15100 -0.17496 0.22431 0.20503 15 1PZ 0.29876 0.22517 -0.14658 -0.12030 0.03933 16 7 H 1S -0.43698 0.15061 -0.10877 0.14943 0.18321 17 8 C 1S -0.07948 0.19044 -0.09235 0.17746 0.40751 18 1PX 0.10600 0.12089 0.03490 0.09564 0.05368 19 1PY -0.08218 0.22403 -0.44338 -0.37286 -0.12045 20 1PZ 0.18260 0.36092 -0.12672 0.07860 0.09159 21 9 H 1S 0.30255 0.13350 0.13420 0.08337 -0.15167 22 10 H 1S -0.04512 0.02366 -0.34980 -0.45971 -0.39282 21 22 V V Eigenvalues -- 0.23589 0.24262 1 1 C 1S -0.20114 -0.37799 2 1PX -0.14436 -0.06719 3 1PY 0.08174 0.06829 4 1PZ 0.30201 0.14903 5 2 H 1S 0.42479 0.40842 6 3 H 1S 0.02418 0.16870 7 4 C 1S -0.17938 -0.01339 8 1PX 0.10683 0.08096 9 1PY -0.11496 0.01911 10 1PZ -0.15711 -0.28342 11 5 H 1S 0.27979 0.20746 12 6 C 1S -0.17938 0.01339 13 1PX -0.10683 0.08096 14 1PY 0.11496 0.01911 15 1PZ -0.15711 0.28342 16 7 H 1S 0.27979 -0.20746 17 8 C 1S -0.20114 0.37799 18 1PX 0.14436 -0.06719 19 1PY -0.08174 0.06829 20 1PZ 0.30201 -0.14903 21 9 H 1S 0.42479 -0.40842 22 10 H 1S 0.02418 -0.16870 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.01076 1.04828 3 1PY 0.03910 -0.02789 1.09771 4 1PZ -0.05134 -0.02850 0.04651 1.06593 5 2 H 1S 0.55356 0.33451 -0.27768 -0.68632 0.84622 6 3 H 1S 0.55680 -0.15806 0.79408 0.04335 -0.00047 7 4 C 1S 0.32541 -0.09972 -0.32132 0.38967 0.00428 8 1PX 0.10252 0.80180 0.03693 0.40813 -0.00363 9 1PY 0.29816 0.03544 -0.11600 0.38679 -0.01136 10 1PZ -0.39596 0.41093 0.39591 -0.19132 0.01451 11 5 H 1S -0.00798 0.01327 0.00436 -0.02167 0.08890 12 6 C 1S -0.00453 -0.01472 0.01873 0.00051 -0.01915 13 1PX 0.00434 -0.01050 -0.02027 0.01203 0.00329 14 1PY -0.01092 0.00352 0.02918 -0.00690 -0.02856 15 1PZ 0.00786 -0.03003 0.00243 -0.01069 0.00012 16 7 H 1S 0.03270 -0.07121 -0.03946 0.00363 0.00638 17 8 C 1S -0.01061 0.03190 0.01207 0.01818 0.00229 18 1PX -0.03190 -0.13934 0.00313 -0.09516 0.00749 19 1PY -0.01207 0.00313 0.00761 -0.00261 0.00942 20 1PZ 0.01818 0.09516 0.00261 0.04765 -0.00111 21 9 H 1S 0.00229 -0.00749 -0.00942 -0.00111 0.01504 22 10 H 1S 0.00387 -0.01004 -0.00184 -0.00700 -0.00279 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01424 1.10586 8 1PX -0.00280 -0.02484 0.98971 9 1PY 0.00125 0.01225 -0.00918 0.97916 10 1PZ 0.00992 0.05838 -0.03054 0.02735 1.03798 11 5 H 1S -0.02232 0.56275 -0.32132 0.28011 0.68036 12 6 C 1S 0.05261 0.26147 0.09632 -0.46310 -0.02298 13 1PX -0.01596 -0.09632 0.18886 0.16469 0.01906 14 1PY 0.07846 0.46310 0.16469 -0.64483 -0.02283 15 1PZ -0.00600 -0.02298 -0.01906 0.02283 0.09255 16 7 H 1S -0.01135 -0.02064 0.01687 0.02932 0.01341 17 8 C 1S 0.00387 -0.00453 -0.00434 0.01092 0.00786 18 1PX 0.01004 0.01472 -0.01050 0.00352 0.03003 19 1PY 0.00184 -0.01873 -0.02027 0.02918 -0.00243 20 1PZ -0.00700 0.00051 -0.01203 0.00690 -0.01069 21 9 H 1S -0.00279 -0.01915 -0.00329 0.02856 0.00012 22 10 H 1S 0.00861 0.05261 0.01596 -0.07846 -0.00600 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02064 1.10586 13 1PX -0.01687 0.02484 0.98971 14 1PY -0.02932 -0.01225 -0.00918 0.97916 15 1PZ 0.01341 0.05838 0.03054 -0.02735 1.03798 16 7 H 1S -0.00240 0.56275 0.32132 -0.28011 0.68036 17 8 C 1S 0.03270 0.32541 -0.10252 -0.29816 -0.39596 18 1PX 0.07121 0.09972 0.80180 0.03544 -0.41093 19 1PY 0.03946 0.32132 0.03693 -0.11600 -0.39591 20 1PZ 0.00363 0.38967 -0.40813 -0.38679 -0.19132 21 9 H 1S 0.00638 0.00428 0.00363 0.01136 0.01451 22 10 H 1S -0.01135 -0.01424 0.00280 -0.00125 0.00992 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00798 1.11920 18 1PX -0.01327 -0.01076 1.04828 19 1PY -0.00436 -0.03910 -0.02789 1.09771 20 1PZ -0.02167 -0.05134 0.02850 -0.04651 1.06593 21 9 H 1S 0.08890 0.55356 -0.33451 0.27768 -0.68632 22 10 H 1S -0.02232 0.55680 0.15806 -0.79408 0.04335 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00047 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.04828 3 1PY 0.00000 0.00000 1.09771 4 1PZ 0.00000 0.00000 0.00000 1.06593 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S 0.00000 1.10586 8 1PX 0.00000 0.00000 0.98971 9 1PY 0.00000 0.00000 0.00000 0.97916 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.03798 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 0.85877 12 6 C 1S 0.00000 1.10586 13 1PX 0.00000 0.00000 0.98971 14 1PY 0.00000 0.00000 0.00000 0.97916 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.03798 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 0.85877 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.04828 19 1PY 0.00000 0.00000 0.00000 1.09771 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06593 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 0.84622 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.04828 3 1PY 1.09771 4 1PZ 1.06593 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.10586 8 1PX 0.98971 9 1PY 0.97916 10 1PZ 1.03798 11 5 H 1S 0.85877 12 6 C 1S 1.10586 13 1PX 0.98971 14 1PY 0.97916 15 1PZ 1.03798 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.04828 19 1PY 1.09771 20 1PZ 1.06593 21 9 H 1S 0.84622 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331122 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846221 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851163 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112719 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858775 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112719 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858775 0.000000 0.000000 0.000000 8 C 0.000000 4.331122 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.851163 Mulliken charges: 1 1 C -0.331122 2 H 0.153779 3 H 0.148837 4 C -0.112719 5 H 0.141225 6 C -0.112719 7 H 0.141225 8 C -0.331122 9 H 0.153779 10 H 0.148837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028506 4 C 0.028506 6 C 0.028506 8 C -0.028506 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1426 Tot= 0.1426 N-N= 7.061074307990D+01 E-N=-1.143419378147D+02 KE=-1.311230731799D+01 Symmetry A KE=-7.239488003056D+00 Symmetry B KE=-5.872819314931D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034307 -1.013618 2 O -0.942003 -0.919932 3 O -0.802823 -0.789245 4 O -0.683117 -0.673574 5 O -0.614232 -0.577717 6 O -0.544819 -0.475388 7 O -0.536703 -0.498294 8 O -0.471839 -0.460850 9 O -0.434990 -0.423352 10 O -0.413343 -0.383760 11 O -0.358994 -0.340424 12 V 0.019431 -0.241455 13 V 0.063601 -0.213465 14 V 0.159980 -0.164500 15 V 0.195742 -0.190140 16 V 0.210842 -0.215662 17 V 0.214465 -0.145253 18 V 0.217530 -0.160815 19 V 0.232871 -0.178394 20 V 0.233338 -0.205580 21 V 0.235894 -0.192280 22 V 0.242625 -0.195007 Total kinetic energy from orbitals=-1.311230731799D+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 -0.000006238 -0.000001059 0.000003624 2 1 0.000002469 0.000003411 -0.000003076 3 1 0.000002847 0.000001038 -0.000000656 4 6 -0.000003328 -0.000006125 0.000002667 5 1 0.000002282 0.000002735 -0.000002330 6 6 0.000003328 -0.000006125 -0.000002667 7 1 -0.000002282 0.000002735 0.000002330 8 6 0.000006238 -0.000001059 -0.000003624 9 1 -0.000002469 0.000003411 0.000003076 10 1 -0.000002847 0.000001038 0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000003305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004953 RMS 0.000002475 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01152 0.02121 0.02121 0.02969 0.02969 Eigenvalues --- 0.02969 0.02969 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34382 0.34382 0.35646 0.35856 0.35856 Eigenvalues --- 0.35981 0.35981 0.58702 0.58702 RFO step: Lambda= 0.00000000D+00 EMin= 1.15233628D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.81D-14 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04307 0.00000 0.00000 -0.00001 -0.00001 2.04306 R2 2.04111 0.00000 0.00000 0.00001 0.00001 2.04112 R3 2.51982 0.00000 0.00000 -0.00001 -0.00001 2.51982 R4 2.06690 0.00000 0.00000 0.00001 0.00001 2.06691 R5 2.77939 0.00000 0.00000 -0.00001 -0.00001 2.77939 R6 2.06690 0.00000 0.00000 0.00001 0.00001 2.06691 R7 2.51982 0.00000 0.00000 -0.00001 -0.00001 2.51982 R8 2.04307 0.00000 0.00000 -0.00001 -0.00001 2.04306 R9 2.04111 0.00000 0.00000 0.00001 0.00001 2.04112 A1 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 A2 2.15480 0.00000 0.00000 0.00001 0.00001 2.15482 A3 2.15128 0.00000 0.00000 -0.00001 -0.00001 2.15127 A4 2.12015 0.00000 0.00000 -0.00002 -0.00002 2.12014 A5 2.16677 0.00000 0.00000 0.00002 0.00002 2.16679 A6 1.99618 0.00000 0.00000 0.00000 0.00000 1.99618 A7 1.99618 0.00000 0.00000 0.00000 0.00000 1.99618 A8 2.16677 0.00000 0.00000 0.00002 0.00002 2.16679 A9 2.12015 0.00000 0.00000 -0.00002 -0.00002 2.12014 A10 2.15480 0.00000 0.00000 0.00001 0.00001 2.15482 A11 2.15128 0.00000 0.00000 -0.00001 -0.00001 2.15127 A12 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 D1 3.13199 0.00000 0.00000 0.00002 0.00002 3.13201 D2 0.00479 0.00000 0.00000 0.00004 0.00004 0.00483 D3 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D4 -3.12896 0.00000 0.00000 0.00002 0.00002 -3.12895 D5 2.37738 0.00000 0.00000 -0.00003 -0.00003 2.37735 D6 -0.77769 0.00000 0.00000 -0.00005 -0.00005 -0.77773 D7 -0.75074 0.00000 0.00000 -0.00002 -0.00002 -0.75075 D8 2.37738 0.00000 0.00000 -0.00003 -0.00003 2.37735 D9 0.00479 0.00000 0.00000 0.00004 0.00004 0.00483 D10 -3.12896 0.00000 0.00000 0.00002 0.00002 -3.12895 D11 3.13199 0.00000 0.00000 0.00002 0.00002 3.13201 D12 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000103 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-4.435354D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2782 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4611 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2593 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4758 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1469 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3727 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3727 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1469 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4758 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4611 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2593 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2782 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.4499 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.2745 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1009 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.2763 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 136.214 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -44.5581 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -43.014 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 136.214 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.2745 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -179.2763 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 179.4499 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.1009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.220844 -0.533499 0.000000 2 1 0 -2.546163 -1.460137 0.452097 3 1 0 -1.163431 -0.513729 -0.219373 4 6 0 -3.039707 0.487670 -0.254405 5 1 0 -2.673714 1.414584 -0.705166 6 6 0 -4.478651 0.487670 0.050003 7 1 0 -4.844644 1.414584 0.500764 8 6 0 -5.297514 -0.533499 -0.204402 9 1 0 -4.972194 -1.460137 -0.656499 10 1 0 -6.354927 -0.513729 0.014971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081149 0.000000 3 H 1.080110 1.805134 0.000000 4 C 1.333433 2.129949 2.127073 0.000000 5 H 2.120702 3.101540 2.497066 1.093758 0.000000 6 C 2.478503 2.773110 3.473622 1.470790 2.165005 7 H 3.306073 3.680951 4.217620 2.165005 2.483386 8 C 3.083452 2.976505 4.134157 2.478503 3.306073 9 H 2.976505 2.667324 3.948854 2.773110 3.680951 10 H 4.134157 3.948854 5.196782 3.473622 4.217620 6 7 8 9 10 6 C 0.000000 7 H 1.093758 0.000000 8 C 1.333433 2.120702 0.000000 9 H 2.129949 3.101540 1.081149 0.000000 10 H 2.127073 2.497066 1.080110 1.805134 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358812 1.499391 -0.477882 2 1 0 0.169448 1.322853 -1.404520 3 1 0 -0.882033 2.444106 -0.458112 4 6 0 -0.358812 0.641919 0.543287 5 1 0 -0.897864 0.857695 1.470201 6 6 0 0.358812 -0.641919 0.543287 7 1 0 0.897864 -0.857695 1.470201 8 6 0 0.358812 -1.499391 -0.477882 9 1 0 -0.169448 -1.322853 -1.404520 10 1 0 0.882033 -2.444106 -0.458112 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5125285 5.5949800 4.6172682 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RPM6|ZDO|C4H6|GCW114|24-Jan-2017|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||butadiene opt||0,1|C,-2.22084365,-0.53349875,0.|H,-2.54 616265,-1.46013675,0.452097|H,-1.16343065,-0.51372875,-0.219373|C,-3.0 3970665,0.48767025,-0.254405|H,-2.67371365,1.41458425,-0.705166|C,-4.4 786506249,0.4876701949,0.050003|H,-4.8446436959,1.4145841669,0.500764| C,-5.2975135468,-0.5334988678,-0.204402|H,-4.9721944758,-1.4601368429, -0.656499|H,-6.3549265483,-0.5137289487,0.014971||Version=EM64W-G09Rev D.01|State=1-A|HF=0.0464522|RMSD=4.707e-009|RMSF=3.305e-006|Dipole=0., 0.0561096,0.|PG=C02 [X(C4H6)]||@ IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 24 15:30:15 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 1\opt butadiene pm6\butadine opt.chk" ------------- butadiene opt ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.22084365,-0.53349875,0. H,0,-2.54616265,-1.46013675,0.452097 H,0,-1.16343065,-0.51372875,-0.219373 C,0,-3.03970665,0.48767025,-0.254405 H,0,-2.67371365,1.41458425,-0.705166 C,0,-4.4786506249,0.4876701949,0.050003 H,0,-4.8446436959,1.4145841669,0.500764 C,0,-5.2975135468,-0.5334988678,-0.204402 H,0,-4.9721944758,-1.4601368429,-0.656499 H,0,-6.3549265483,-0.5137289487,0.014971 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4708 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0938 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3334 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0811 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2782 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4611 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.2593 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4758 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1469 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3727 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3727 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.1469 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4758 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.4611 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.2593 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2782 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.4499 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.2745 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.1009 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.2763 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 136.214 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -44.5581 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -43.014 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 136.214 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 0.2745 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) -179.2763 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 179.4499 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -0.1009 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 -2.220844 -0.533499 0.000000 2 1 0 -2.546163 -1.460137 0.452097 3 1 0 -1.163431 -0.513729 -0.219373 4 6 0 -3.039707 0.487670 -0.254405 5 1 0 -2.673714 1.414584 -0.705166 6 6 0 -4.478651 0.487670 0.050003 7 1 0 -4.844644 1.414584 0.500764 8 6 0 -5.297514 -0.533499 -0.204402 9 1 0 -4.972194 -1.460137 -0.656499 10 1 0 -6.354927 -0.513729 0.014971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081149 0.000000 3 H 1.080110 1.805134 0.000000 4 C 1.333433 2.129949 2.127073 0.000000 5 H 2.120702 3.101540 2.497066 1.093758 0.000000 6 C 2.478503 2.773110 3.473622 1.470790 2.165005 7 H 3.306073 3.680951 4.217620 2.165005 2.483386 8 C 3.083452 2.976505 4.134157 2.478503 3.306073 9 H 2.976505 2.667324 3.948854 2.773110 3.680951 10 H 4.134157 3.948854 5.196782 3.473622 4.217620 6 7 8 9 10 6 C 0.000000 7 H 1.093758 0.000000 8 C 1.333433 2.120702 0.000000 9 H 2.129949 3.101540 1.081149 0.000000 10 H 2.127073 2.497066 1.080110 1.805134 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358812 1.499391 -0.477882 2 1 0 0.169448 1.322853 -1.404520 3 1 0 -0.882033 2.444106 -0.458112 4 6 0 -0.358812 0.641919 0.543287 5 1 0 -0.897864 0.857695 1.470201 6 6 0 0.358812 -0.641919 0.543287 7 1 0 0.897864 -0.857695 1.470201 8 6 0 0.358812 -1.499391 -0.477882 9 1 0 -0.169448 -1.322853 -1.404520 10 1 0 0.882033 -2.444106 -0.458112 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5125285 5.5949800 4.6172682 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.678056852550 2.833438273391 -0.903066000197 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 0.320209984942 2.499830778635 -2.654158020993 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -1.666801588339 4.618690830622 -0.865706191027 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -0.678056852550 1.213050782144 1.026663804419 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -1.696717237249 1.620809170707 2.778277386687 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 0.678056852550 -1.213050782144 1.026663804419 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 1.696717237249 -1.620809170707 2.778277386687 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 0.678056852550 -2.833438273391 -0.903066000197 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 -0.320209984942 -2.499830778635 -2.654158020993 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 1.666801588339 -4.618690830622 -0.865706191027 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 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6107430799 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 1\opt butadiene pm6\butadine opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986957 0.000000 0.000000 -0.160981 Ang= -18.53 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) 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) = 0.464522450027E-01 A.U. after 2 cycles NFock= 1 Conv=0.50D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871930. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. LinEq1: Iter= 0 NonCon= 18 RMS=3.61D-01 Max=3.25D+00 NDo= 18 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=4.14D-02 Max=2.39D-01 NDo= 18 LinEq1: Iter= 2 NonCon= 18 RMS=7.12D-03 Max=2.95D-02 NDo= 18 LinEq1: Iter= 3 NonCon= 18 RMS=8.10D-04 Max=3.42D-03 NDo= 18 LinEq1: Iter= 4 NonCon= 18 RMS=7.06D-05 Max=2.69D-04 NDo= 18 LinEq1: Iter= 5 NonCon= 18 RMS=9.03D-06 Max=3.14D-05 NDo= 18 LinEq1: Iter= 6 NonCon= 18 RMS=1.03D-06 Max=3.31D-06 NDo= 18 LinEq1: Iter= 7 NonCon= 10 RMS=1.63D-07 Max=5.98D-07 NDo= 18 LinEq1: Iter= 8 NonCon= 1 RMS=1.55D-08 Max=8.03D-08 NDo= 18 LinEq1: Iter= 9 NonCon= 0 RMS=1.96D-09 Max=9.16D-09 NDo= 18 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94200 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53670 -0.47184 -0.43499 -0.41334 Alpha occ. eigenvalues -- -0.35899 Alpha virt. eigenvalues -- 0.01943 0.06360 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23589 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94200 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.36781 0.47758 0.37311 -0.22777 0.04133 2 1PX 0.01363 -0.01792 -0.01347 -0.07388 -0.19364 3 1PY -0.11813 -0.03547 0.10682 -0.15856 0.30444 4 1PZ 0.10338 0.09707 -0.13106 0.29625 0.14088 5 2 H 1S 0.14537 0.17415 0.22755 -0.26516 -0.14754 6 3 H 1S 0.12216 0.21094 0.22886 -0.17467 0.25331 7 4 C 1S 0.50839 0.32406 -0.28405 0.30965 -0.00227 8 1PX 0.05399 -0.05406 -0.05737 -0.16698 -0.19894 9 1PY -0.03999 0.22017 0.22555 0.10099 0.24310 10 1PZ -0.08925 -0.10314 -0.23133 0.13396 0.30507 11 5 H 1S 0.18136 0.13800 -0.19874 0.27755 0.26568 12 6 C 1S 0.50839 -0.32406 -0.28405 -0.30965 -0.00227 13 1PX -0.05399 -0.05406 0.05737 -0.16698 0.19894 14 1PY 0.03999 0.22017 -0.22555 0.10099 -0.24310 15 1PZ -0.08925 0.10314 -0.23133 -0.13396 0.30507 16 7 H 1S 0.18136 -0.13800 -0.19874 -0.27755 0.26568 17 8 C 1S 0.36781 -0.47758 0.37311 0.22777 0.04133 18 1PX -0.01363 -0.01792 0.01347 -0.07388 0.19364 19 1PY 0.11813 -0.03547 -0.10682 -0.15856 -0.30444 20 1PZ 0.10338 -0.09707 -0.13106 -0.29625 0.14088 21 9 H 1S 0.14537 -0.17415 0.22755 0.26516 -0.14754 22 10 H 1S 0.12216 -0.21094 0.22886 0.17467 0.25331 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53670 -0.47184 -0.43499 -0.41334 1 1 C 1S -0.01895 -0.01255 0.01538 0.00805 -0.04584 2 1PX -0.11177 -0.27746 -0.13918 0.21381 0.36577 3 1PY -0.19845 0.38340 0.15798 -0.25911 0.26323 4 1PZ 0.40274 -0.07141 0.38443 -0.11572 0.06703 5 2 H 1S -0.27101 -0.09253 -0.31053 0.21706 0.04652 6 3 H 1S -0.09521 0.32549 0.17134 -0.27259 0.01836 7 4 C 1S 0.00866 -0.05359 -0.08176 -0.05077 0.02543 8 1PX -0.09197 -0.22354 0.22089 -0.22501 0.34690 9 1PY 0.29660 -0.11552 0.13178 0.34973 0.19732 10 1PZ -0.30629 0.24137 -0.20678 0.14846 0.32673 11 5 H 1S -0.11287 0.17837 -0.25740 0.23391 0.14542 12 6 C 1S 0.00866 0.05359 0.08176 -0.05077 -0.02543 13 1PX 0.09197 -0.22354 0.22089 0.22501 0.34690 14 1PY -0.29660 -0.11552 0.13178 -0.34973 0.19732 15 1PZ -0.30629 -0.24137 0.20678 0.14846 -0.32673 16 7 H 1S -0.11287 -0.17837 0.25740 0.23391 -0.14542 17 8 C 1S -0.01895 0.01255 -0.01538 0.00805 0.04584 18 1PX 0.11177 -0.27746 -0.13918 -0.21381 0.36577 19 1PY 0.19845 0.38340 0.15798 0.25911 0.26323 20 1PZ 0.40274 0.07141 -0.38443 -0.11572 -0.06703 21 9 H 1S -0.27101 0.09253 0.31053 0.21706 -0.04652 22 10 H 1S -0.09521 -0.32549 -0.17134 -0.27259 -0.01836 11 12 13 14 15 O V V V V Eigenvalues -- -0.35899 0.01943 0.06360 0.15998 0.19574 1 1 C 1S 0.02269 0.02397 0.03302 0.00370 -0.08191 2 1PX 0.45061 0.43620 -0.35995 -0.06965 0.08110 3 1PY 0.21388 0.21584 -0.22317 0.12079 0.04366 4 1PZ 0.23471 0.23116 -0.13205 0.00092 -0.29750 5 2 H 1S -0.00857 0.00158 0.00258 0.09532 -0.25143 6 3 H 1S -0.01037 -0.00734 -0.01032 -0.21661 0.08775 7 4 C 1S -0.00547 -0.00902 -0.00688 -0.27190 -0.03598 8 1PX 0.37724 -0.36932 0.44389 -0.28679 0.17871 9 1PY 0.19282 -0.20484 0.23365 0.51421 0.10288 10 1PZ 0.11061 -0.16865 0.21611 0.02103 -0.35064 11 5 H 1S -0.06053 -0.04695 -0.06008 -0.05917 0.39827 12 6 C 1S -0.00547 0.00902 -0.00688 0.27190 -0.03598 13 1PX -0.37724 -0.36932 -0.44389 -0.28679 -0.17871 14 1PY -0.19282 -0.20484 -0.23365 0.51421 -0.10288 15 1PZ 0.11061 0.16865 0.21611 -0.02103 -0.35064 16 7 H 1S -0.06053 0.04695 -0.06008 0.05917 0.39827 17 8 C 1S 0.02269 -0.02397 0.03302 -0.00370 -0.08191 18 1PX -0.45061 0.43620 0.35995 -0.06965 -0.08110 19 1PY -0.21388 0.21584 0.22317 0.12079 -0.04366 20 1PZ 0.23471 -0.23116 -0.13205 -0.00092 -0.29750 21 9 H 1S -0.00857 -0.00158 0.00258 -0.09532 -0.25143 22 10 H 1S -0.01037 0.00734 -0.01032 0.21661 0.08775 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07948 -0.19044 -0.09235 -0.17746 0.40751 2 1PX 0.12662 0.04343 -0.17398 0.20916 -0.08918 3 1PY -0.04424 0.25084 0.40931 -0.32314 0.09715 4 1PZ -0.18260 -0.36092 -0.12672 -0.07860 0.09159 5 2 H 1S -0.30255 -0.13350 0.13420 -0.08337 -0.15167 6 3 H 1S 0.04512 -0.02366 -0.34980 0.45971 -0.39282 7 4 C 1S -0.24511 0.39089 0.26639 -0.04282 -0.23170 8 1PX 0.06085 -0.01381 -0.00969 -0.15021 0.06892 9 1PY 0.06921 0.15463 0.18128 0.18623 -0.19314 10 1PZ -0.29876 -0.22517 -0.14658 0.12030 0.03933 11 5 H 1S 0.43698 -0.15061 -0.10877 -0.14943 0.18321 12 6 C 1S 0.24511 -0.39089 0.26639 0.04282 -0.23170 13 1PX 0.06085 -0.01381 0.00969 -0.15021 -0.06892 14 1PY 0.06921 0.15463 -0.18128 0.18623 0.19314 15 1PZ 0.29876 0.22517 -0.14658 -0.12030 0.03933 16 7 H 1S -0.43698 0.15061 -0.10877 0.14943 0.18321 17 8 C 1S -0.07948 0.19044 -0.09235 0.17746 0.40751 18 1PX 0.12662 0.04343 0.17398 0.20916 0.08918 19 1PY -0.04424 0.25084 -0.40931 -0.32314 -0.09715 20 1PZ 0.18260 0.36092 -0.12672 0.07860 0.09159 21 9 H 1S 0.30255 0.13350 0.13420 0.08337 -0.15167 22 10 H 1S -0.04512 0.02366 -0.34980 -0.45971 -0.39282 21 22 V V Eigenvalues -- 0.23589 0.24262 1 1 C 1S -0.20114 -0.37799 2 1PX -0.16286 -0.08541 3 1PY 0.03163 0.04340 4 1PZ 0.30201 0.14903 5 2 H 1S 0.42479 0.40842 6 3 H 1S 0.02418 0.16870 7 4 C 1S -0.17938 -0.01339 8 1PX 0.13782 0.07069 9 1PY -0.07505 0.04385 10 1PZ -0.15711 -0.28342 11 5 H 1S 0.27979 0.20746 12 6 C 1S -0.17938 0.01339 13 1PX -0.13782 0.07069 14 1PY 0.07505 0.04385 15 1PZ -0.15711 0.28342 16 7 H 1S 0.27979 -0.20746 17 8 C 1S -0.20114 0.37799 18 1PX 0.16286 -0.08541 19 1PY -0.03163 0.04340 20 1PZ 0.30201 -0.14903 21 9 H 1S 0.42479 -0.40842 22 10 H 1S 0.02418 -0.16870 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX -0.00223 1.07007 3 1PY 0.04049 -0.03715 1.07591 4 1PZ -0.05134 -0.04180 0.03504 1.06593 5 2 H 1S 0.55356 0.40541 -0.15700 -0.68632 0.84622 6 3 H 1S 0.55680 -0.40220 0.70269 0.04335 -0.00047 7 4 C 1S 0.32541 0.00755 -0.33636 0.38967 0.00428 8 1PX 0.00247 0.68732 0.30615 0.26407 0.00017 9 1PY 0.31528 0.30466 -0.00152 0.49644 -0.01193 10 1PZ -0.39596 0.26383 0.50596 -0.19132 0.01451 11 5 H 1S -0.00798 0.01120 0.00835 -0.02167 0.08890 12 6 C 1S -0.00453 -0.01991 0.01308 0.00051 -0.01915 13 1PX 0.00758 -0.00144 -0.03053 0.01360 0.01220 14 1PY -0.00897 -0.00674 0.02012 -0.00272 -0.02603 15 1PZ 0.00786 -0.02925 -0.00724 -0.01069 0.00012 16 7 H 1S 0.03270 -0.05498 -0.06005 0.00363 0.00638 17 8 C 1S -0.01061 0.02641 0.02158 0.01818 0.00229 18 1PX -0.02641 -0.12639 -0.04177 -0.08940 0.00411 19 1PY -0.02158 -0.04177 -0.00534 -0.03272 0.01131 20 1PZ 0.01818 0.08940 0.03272 0.04765 -0.00111 21 9 H 1S 0.00229 -0.00411 -0.01131 -0.00111 0.01504 22 10 H 1S 0.00387 -0.00894 -0.00493 -0.00700 -0.00279 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01424 1.10586 8 1PX -0.00305 -0.02745 0.99418 9 1PY 0.00030 0.00372 -0.00415 0.97470 10 1PZ 0.00992 0.05838 -0.03765 0.01623 1.03798 11 5 H 1S -0.02232 0.56275 -0.39368 0.16349 0.68036 12 6 C 1S 0.05261 0.26147 0.23848 -0.40849 -0.02298 13 1PX -0.04006 -0.23848 0.00544 0.38262 0.02533 14 1PY 0.06933 0.40849 0.38262 -0.46141 -0.01559 15 1PZ -0.00600 -0.02298 -0.02533 0.01559 0.09255 16 7 H 1S -0.01135 -0.02064 0.00668 0.03316 0.01341 17 8 C 1S 0.00387 -0.00453 -0.00758 0.00897 0.00786 18 1PX 0.00894 0.01991 -0.00144 -0.00674 0.02925 19 1PY 0.00493 -0.01308 -0.03053 0.02012 0.00724 20 1PZ -0.00700 0.00051 -0.01360 0.00272 -0.01069 21 9 H 1S -0.00279 -0.01915 -0.01220 0.02603 0.00012 22 10 H 1S 0.00861 0.05261 0.04006 -0.06933 -0.00600 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02064 1.10586 13 1PX -0.00668 0.02745 0.99418 14 1PY -0.03316 -0.00372 -0.00415 0.97470 15 1PZ 0.01341 0.05838 0.03765 -0.01623 1.03798 16 7 H 1S -0.00240 0.56275 0.39368 -0.16349 0.68036 17 8 C 1S 0.03270 0.32541 -0.00247 -0.31528 -0.39596 18 1PX 0.05498 -0.00755 0.68732 0.30466 -0.26383 19 1PY 0.06005 0.33636 0.30615 -0.00152 -0.50596 20 1PZ 0.00363 0.38967 -0.26407 -0.49644 -0.19132 21 9 H 1S 0.00638 0.00428 -0.00017 0.01193 0.01451 22 10 H 1S -0.01135 -0.01424 0.00305 -0.00030 0.00992 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00798 1.11920 18 1PX -0.01120 0.00223 1.07007 19 1PY -0.00835 -0.04049 -0.03715 1.07591 20 1PZ -0.02167 -0.05134 0.04180 -0.03504 1.06593 21 9 H 1S 0.08890 0.55356 -0.40541 0.15700 -0.68632 22 10 H 1S -0.02232 0.55680 0.40220 -0.70269 0.04335 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00047 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.07007 3 1PY 0.00000 0.00000 1.07591 4 1PZ 0.00000 0.00000 0.00000 1.06593 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S 0.00000 1.10586 8 1PX 0.00000 0.00000 0.99418 9 1PY 0.00000 0.00000 0.00000 0.97470 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.03798 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 0.85877 12 6 C 1S 0.00000 1.10586 13 1PX 0.00000 0.00000 0.99418 14 1PY 0.00000 0.00000 0.00000 0.97470 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.03798 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 0.85877 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.07007 19 1PY 0.00000 0.00000 0.00000 1.07591 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06593 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 0.84622 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.07007 3 1PY 1.07591 4 1PZ 1.06593 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.10586 8 1PX 0.99418 9 1PY 0.97470 10 1PZ 1.03798 11 5 H 1S 0.85877 12 6 C 1S 1.10586 13 1PX 0.99418 14 1PY 0.97470 15 1PZ 1.03798 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.07007 19 1PY 1.07591 20 1PZ 1.06593 21 9 H 1S 0.84622 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331122 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846221 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851163 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112719 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858775 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112719 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858775 0.000000 0.000000 0.000000 8 C 0.000000 4.331122 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.851163 Mulliken charges: 1 1 C -0.331122 2 H 0.153779 3 H 0.148837 4 C -0.112719 5 H 0.141225 6 C -0.112719 7 H 0.141225 8 C -0.331122 9 H 0.153779 10 H 0.148837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028506 4 C 0.028506 6 C 0.028506 8 C -0.028506 APT charges: 1 1 C -0.427431 2 H 0.168142 3 H 0.195534 4 C -0.085383 5 H 0.149131 6 C -0.085383 7 H 0.149131 8 C -0.427431 9 H 0.168142 10 H 0.195534 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063755 4 C 0.063748 6 C 0.063748 8 C -0.063755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1426 Tot= 0.1426 N-N= 7.061074307990D+01 E-N=-1.143419378118D+02 KE=-1.311230731897D+01 Symmetry A KE=-7.239488003514D+00 Symmetry B KE=-5.872819315455D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034307 -1.013618 2 O -0.942003 -0.919932 3 O -0.802823 -0.789245 4 O -0.683117 -0.673574 5 O -0.614232 -0.577717 6 O -0.544819 -0.475388 7 O -0.536703 -0.498294 8 O -0.471839 -0.460850 9 O -0.434990 -0.423352 10 O -0.413343 -0.383760 11 O -0.358994 -0.340424 12 V 0.019431 -0.241455 13 V 0.063601 -0.213465 14 V 0.159980 -0.164500 15 V 0.195742 -0.190140 16 V 0.210842 -0.215662 17 V 0.214465 -0.145253 18 V 0.217530 -0.160815 19 V 0.232871 -0.178394 20 V 0.233338 -0.205580 21 V 0.235894 -0.192280 22 V 0.242625 -0.195007 Total kinetic energy from orbitals=-1.311230731897D+01 Exact polarizability: 12.840 -8.406 48.588 0.000 0.000 36.608 Approx polarizability: 8.323 -5.255 29.231 0.000 0.000 29.173 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 --- -1.0858 -0.3361 -0.0053 0.9512 1.7846 4.3459 Low frequencies --- 78.0212 281.9766 431.3885 Diagonal vibrational polarizability: 4.7885765 2.6596260 2.9934108 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 B Frequencies -- 78.0212 281.9766 431.3885 Red. masses -- 1.6800 2.2356 1.3831 Frc consts -- 0.0060 0.1047 0.1517 IR Inten -- 0.1995 0.7313 7.4289 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 0.06 -0.08 0.19 0.05 0.05 -0.03 0.02 2 1 0.32 0.28 0.18 -0.33 0.30 -0.11 -0.20 -0.35 -0.07 3 1 -0.08 0.01 0.05 0.00 0.23 0.35 0.45 0.19 0.02 4 6 -0.10 -0.05 -0.06 0.07 0.04 -0.08 -0.09 0.03 0.07 5 1 -0.37 -0.28 -0.17 0.24 0.05 0.04 0.15 0.18 0.16 6 6 0.10 0.05 -0.06 -0.07 -0.04 -0.08 -0.09 0.03 -0.07 7 1 0.37 0.28 -0.17 -0.24 -0.05 0.04 0.15 0.18 -0.16 8 6 -0.05 -0.09 0.06 0.08 -0.19 0.05 0.05 -0.03 -0.02 9 1 -0.32 -0.28 0.18 0.33 -0.30 -0.11 -0.20 -0.35 0.07 10 1 0.08 -0.01 0.05 0.00 -0.23 0.35 0.45 0.19 -0.02 4 5 6 B A A Frequencies -- 601.6750 675.2215 915.3965 Red. masses -- 1.7111 1.3261 1.5077 Frc consts -- 0.3650 0.3562 0.7444 IR Inten -- 1.8404 0.5700 5.0024 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.03 0.01 -0.02 0.02 -0.06 0.11 0.01 2 1 0.34 -0.17 0.24 -0.30 -0.25 -0.12 0.13 -0.33 0.16 3 1 -0.24 -0.19 -0.38 0.48 0.23 0.17 0.11 0.18 -0.52 4 6 0.00 0.09 0.14 -0.10 -0.06 -0.02 -0.04 0.07 0.01 5 1 -0.06 -0.04 0.12 -0.05 -0.10 0.01 0.03 -0.01 0.06 6 6 0.00 0.09 -0.14 0.10 0.06 -0.02 0.04 -0.07 0.01 7 1 -0.06 -0.04 -0.12 0.05 0.10 0.01 -0.03 0.01 0.06 8 6 0.00 -0.05 -0.03 -0.01 0.02 0.02 0.06 -0.11 0.01 9 1 0.34 -0.17 -0.24 0.30 0.25 -0.12 -0.13 0.33 0.16 10 1 -0.24 -0.19 0.38 -0.48 -0.23 0.17 -0.11 -0.18 -0.52 7 8 9 B A B Frequencies -- 935.3252 972.9686 1038.6917 Red. masses -- 1.1660 1.3855 1.5463 Frc consts -- 0.6010 0.7728 0.9829 IR Inten -- 28.9874 4.7826 38.7177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.02 0.01 -0.02 0.07 -0.09 -0.03 2 1 -0.16 -0.20 -0.05 -0.19 -0.06 -0.10 -0.18 0.30 -0.20 3 1 0.20 0.12 -0.03 0.07 0.06 0.02 -0.16 -0.17 0.42 4 6 0.07 0.03 0.02 0.09 0.08 0.05 -0.02 0.07 0.08 5 1 -0.46 -0.35 -0.19 -0.56 -0.22 -0.26 -0.25 0.13 -0.08 6 6 0.07 0.03 -0.02 -0.09 -0.08 0.05 -0.02 0.07 -0.08 7 1 -0.46 -0.35 0.19 0.56 0.22 -0.26 -0.25 0.13 0.08 8 6 -0.03 0.00 0.00 0.02 -0.01 -0.02 0.07 -0.09 0.03 9 1 -0.16 -0.20 0.05 0.19 0.06 -0.10 -0.18 0.30 0.20 10 1 0.20 0.12 0.03 -0.07 -0.06 0.02 -0.16 -0.17 -0.42 10 11 12 A B A Frequencies -- 1045.1700 1046.8687 1136.8618 Red. masses -- 1.3422 1.3380 1.6112 Frc consts -- 0.8638 0.8639 1.2269 IR Inten -- 18.0806 134.8567 0.0673 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.05 0.04 0.09 0.06 0.05 -0.01 -0.02 0.05 2 1 -0.41 -0.22 -0.19 -0.40 -0.26 -0.18 0.08 -0.25 0.12 3 1 -0.39 -0.21 -0.18 -0.38 -0.20 -0.21 0.00 -0.04 -0.04 4 6 -0.03 -0.01 -0.01 -0.02 -0.02 -0.02 0.12 -0.07 -0.06 5 1 -0.01 -0.03 0.00 -0.03 -0.03 -0.02 0.18 -0.58 0.11 6 6 0.03 0.01 -0.01 -0.02 -0.02 0.02 -0.12 0.07 -0.06 7 1 0.01 0.03 0.00 -0.03 -0.03 0.02 -0.18 0.58 0.11 8 6 -0.10 -0.05 0.04 0.09 0.06 -0.05 0.01 0.02 0.05 9 1 0.41 0.22 -0.19 -0.40 -0.26 0.18 -0.08 0.25 0.12 10 1 0.39 0.21 -0.18 -0.38 -0.20 0.21 0.00 0.04 -0.04 13 14 15 B A B Frequencies -- 1259.3519 1285.9688 1328.6450 Red. masses -- 1.1427 1.3863 1.0874 Frc consts -- 1.0677 1.3507 1.1309 IR Inten -- 0.3141 0.2127 10.9196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.05 0.03 -0.01 -0.06 0.00 0.02 -0.03 2 1 0.05 -0.19 0.12 -0.08 0.32 -0.16 0.17 -0.43 0.15 3 1 -0.02 -0.01 0.05 0.03 0.02 -0.08 -0.16 -0.08 0.46 4 6 0.04 -0.03 -0.01 -0.06 0.08 0.05 -0.01 0.03 -0.03 5 1 -0.21 0.56 -0.28 0.16 -0.48 0.29 0.06 -0.12 0.04 6 6 0.04 -0.03 0.01 0.06 -0.08 0.05 -0.01 0.03 0.03 7 1 -0.21 0.56 0.28 -0.16 0.48 0.29 0.06 -0.12 -0.04 8 6 -0.03 0.00 -0.05 -0.03 0.01 -0.06 0.00 0.02 0.03 9 1 0.05 -0.19 -0.12 0.08 -0.32 -0.16 0.17 -0.43 -0.15 10 1 -0.02 -0.01 -0.05 -0.03 -0.02 -0.08 -0.16 -0.08 -0.46 16 17 18 A B A Frequencies -- 1350.5165 1778.4023 1789.4147 Red. masses -- 1.2724 8.4039 9.0931 Frc consts -- 1.3673 15.6600 17.1547 IR Inten -- 24.4851 2.3316 0.9382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.06 0.00 -0.25 0.30 0.00 0.25 -0.29 2 1 -0.16 0.39 -0.12 -0.13 0.07 0.16 0.10 -0.08 -0.18 3 1 0.19 0.07 -0.49 0.14 -0.17 -0.03 -0.08 0.18 -0.01 4 6 0.04 -0.07 0.00 -0.02 0.27 -0.33 0.07 -0.37 0.28 5 1 -0.03 0.09 -0.06 0.17 -0.19 -0.06 -0.08 -0.04 0.20 6 6 -0.04 0.07 0.00 -0.02 0.27 0.33 -0.07 0.37 0.28 7 1 0.03 -0.09 -0.06 0.17 -0.19 0.06 0.08 0.04 0.20 8 6 0.01 0.03 0.06 0.00 -0.25 -0.30 0.00 -0.25 -0.29 9 1 0.16 -0.39 -0.12 -0.13 0.07 -0.16 -0.10 0.08 -0.18 10 1 -0.19 -0.07 -0.49 0.14 -0.17 0.03 0.08 -0.18 -0.01 19 20 21 B A B Frequencies -- 2721.5671 2723.6046 2746.5746 Red. masses -- 1.0803 1.0833 1.0828 Frc consts -- 4.7145 4.7346 4.8128 IR Inten -- 34.3685 0.0541 73.5276 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.03 -0.03 0.03 0.03 0.02 -0.02 -0.02 2 1 -0.21 0.05 0.38 0.21 -0.05 -0.39 -0.11 0.02 0.21 3 1 -0.18 0.35 -0.02 0.20 -0.38 0.02 -0.14 0.26 -0.01 4 6 -0.01 0.00 0.02 0.01 0.00 -0.02 0.02 -0.01 -0.04 5 1 0.19 -0.08 -0.33 -0.17 0.07 0.29 -0.29 0.11 0.50 6 6 -0.01 0.00 -0.02 -0.01 0.00 -0.02 0.02 -0.01 0.04 7 1 0.19 -0.08 0.33 0.17 -0.07 0.29 -0.29 0.11 -0.50 8 6 0.03 -0.03 0.03 0.03 -0.03 0.03 0.02 -0.02 0.02 9 1 -0.21 0.05 -0.38 -0.21 0.05 -0.39 -0.11 0.02 -0.21 10 1 -0.18 0.35 0.02 -0.20 0.38 0.02 -0.14 0.26 0.01 22 23 24 A B A Frequencies -- 2752.6453 2784.5547 2790.5900 Red. masses -- 1.0853 1.0550 1.0544 Frc consts -- 4.8453 4.8195 4.8380 IR Inten -- 128.4167 141.0008 74.6831 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.02 0.00 -0.03 0.04 0.00 0.03 -0.04 2 1 -0.11 0.02 0.20 0.24 -0.08 -0.42 -0.24 0.08 0.43 3 1 -0.12 0.22 -0.01 -0.24 0.44 0.01 0.24 -0.44 -0.01 4 6 0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.30 0.12 0.53 0.02 -0.01 -0.04 -0.01 0.00 0.02 6 6 -0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.30 -0.12 0.53 0.02 -0.01 0.04 0.01 0.00 0.02 8 6 -0.02 0.02 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.04 9 1 0.11 -0.02 0.20 0.24 -0.08 0.42 0.24 -0.08 0.43 10 1 0.12 -0.22 -0.01 -0.24 0.44 -0.01 -0.24 0.44 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 -- 83.89257 322.56437 390.86774 X -0.29037 0.00000 0.95691 Y 0.95691 0.00000 0.29037 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.03244 0.26852 0.22159 Rotational constants (GHZ): 21.51253 5.59498 4.61727 Zero-point vibrational energy 206184.8 (Joules/Mol) 49.27934 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.25 405.70 620.67 865.68 971.49 (Kelvin) 1317.05 1345.72 1399.88 1494.44 1503.76 1506.21 1635.69 1811.92 1850.22 1911.62 1943.09 2558.72 2574.57 3915.72 3918.65 3951.70 3960.44 4006.35 4015.03 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051969 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.098421 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 68.240 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.496 Vibrational 50.587 10.206 7.860 Vibration 1 0.599 1.964 3.940 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.124705D-23 -23.904115 -55.041259 Total V=0 0.165139D+13 12.217850 28.132638 Vib (Bot) 0.433782D-35 -35.362729 -81.425692 Vib (Bot) 1 0.264038D+01 0.421667 0.970924 Vib (Bot) 2 0.681123D+00 -0.166774 -0.384012 Vib (Bot) 3 0.403464D+00 -0.394195 -0.907667 Vib (Bot) 4 0.247746D+00 -0.605994 -1.395352 Vib (V=0) 0.574429D+01 0.759236 1.748206 Vib (V=0) 1 0.318731D+01 0.503424 1.159177 Vib (V=0) 2 0.134494D+01 0.128704 0.296352 Vib (V=0) 3 0.114248D+01 0.057849 0.133203 Vib (V=0) 4 0.105801D+01 0.024491 0.056392 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.184078D+05 4.265001 9.820528 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006238 -0.000001060 0.000003623 2 1 0.000002469 0.000003411 -0.000003076 3 1 0.000002847 0.000001038 -0.000000656 4 6 -0.000003327 -0.000006124 0.000002667 5 1 0.000002282 0.000002735 -0.000002330 6 6 0.000003327 -0.000006124 -0.000002667 7 1 -0.000002282 0.000002735 0.000002330 8 6 0.000006238 -0.000001060 -0.000003623 9 1 -0.000002469 0.000003411 0.000003076 10 1 -0.000002847 0.000001038 0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000003304 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004953 RMS 0.000002475 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10541 0.10952 0.11245 0.13356 0.14019 Eigenvalues --- 0.26893 0.26927 0.27511 0.27647 0.28096 Eigenvalues --- 0.28164 0.42686 0.77716 0.78880 Angle between quadratic step and forces= 78.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015920 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.20D-14 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04307 0.00000 0.00000 -0.00002 -0.00002 2.04305 R2 2.04111 0.00000 0.00000 0.00002 0.00002 2.04113 R3 2.51982 0.00000 0.00000 -0.00001 -0.00001 2.51982 R4 2.06690 0.00000 0.00000 0.00002 0.00002 2.06692 R5 2.77939 0.00000 0.00000 -0.00001 -0.00001 2.77938 R6 2.06690 0.00000 0.00000 0.00002 0.00002 2.06692 R7 2.51982 0.00000 0.00000 -0.00001 -0.00001 2.51982 R8 2.04307 0.00000 0.00000 -0.00002 -0.00002 2.04305 R9 2.04111 0.00000 0.00000 0.00002 0.00002 2.04113 A1 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 A2 2.15480 0.00000 0.00000 0.00002 0.00002 2.15483 A3 2.15128 0.00000 0.00000 -0.00002 -0.00002 2.15126 A4 2.12015 0.00000 0.00000 -0.00002 -0.00002 2.12013 A5 2.16677 0.00000 0.00000 0.00002 0.00002 2.16680 A6 1.99618 0.00000 0.00000 -0.00001 -0.00001 1.99617 A7 1.99618 0.00000 0.00000 -0.00001 -0.00001 1.99617 A8 2.16677 0.00000 0.00000 0.00002 0.00002 2.16680 A9 2.12015 0.00000 0.00000 -0.00002 -0.00002 2.12013 A10 2.15480 0.00000 0.00000 0.00002 0.00002 2.15483 A11 2.15128 0.00000 0.00000 -0.00002 -0.00002 2.15126 A12 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 D1 3.13199 0.00000 0.00000 0.00004 0.00004 3.13203 D2 0.00479 0.00000 0.00000 0.00005 0.00005 0.00484 D3 -0.00176 0.00000 0.00000 0.00002 0.00002 -0.00174 D4 -3.12896 0.00000 0.00000 0.00003 0.00003 -3.12893 D5 2.37738 0.00000 0.00000 -0.00028 -0.00028 2.37710 D6 -0.77769 0.00000 0.00000 -0.00029 -0.00029 -0.77798 D7 -0.75074 0.00000 0.00000 -0.00028 -0.00028 -0.75101 D8 2.37738 0.00000 0.00000 -0.00028 -0.00028 2.37710 D9 0.00479 0.00000 0.00000 0.00005 0.00005 0.00484 D10 -3.12896 0.00000 0.00000 0.00003 0.00003 -3.12893 D11 3.13199 0.00000 0.00000 0.00004 0.00004 3.13203 D12 -0.00176 0.00000 0.00000 0.00002 0.00002 -0.00174 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000338 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-8.359340D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2782 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4611 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2593 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4758 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1469 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3727 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3727 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1469 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4758 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4611 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2593 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2782 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.4499 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.2745 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1009 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.2763 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 136.214 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -44.5581 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -43.014 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 136.214 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.2745 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -179.2763 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 179.4499 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.1009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RPM6|ZDO|C4H6|GCW114|24-Jan-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||butad iene opt||0,1|C,-2.22084365,-0.53349875,0.|H,-2.54616265,-1.46013675,0 .452097|H,-1.16343065,-0.51372875,-0.219373|C,-3.03970665,0.48767025,- 0.254405|H,-2.67371365,1.41458425,-0.705166|C,-4.4786506249,0.48767019 49,0.050003|H,-4.8446436959,1.4145841669,0.500764|C,-5.2975135468,-0.5 334988678,-0.204402|H,-4.9721944758,-1.4601368429,-0.656499|H,-6.35492 65483,-0.5137289487,0.014971||Version=EM64W-G09RevD.01|State=1-A|HF=0. 0464522|RMSD=4.973e-010|RMSF=3.304e-006|ZeroPoint=0.0785316|Thermal=0. 0834482|Dipole=0.,0.0561096,0.|DipoleDeriv=-0.5076907,-0.0113739,0.004 9868,0.0562328,-0.3631403,-0.0013177,-0.0149717,0.0097917,-0.4114626,0 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LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 24 15:30:19 2017.