Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12020. 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 31-Oct-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 1\Butadiene cis minimum 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.53838 -0.47779 0.10227 H -1.21306 -1.40427 0.55481 H -2.59572 -0.45828 -0.11729 C -0.71946 0.5432 -0.15235 H -1.08528 1.47005 -0.60346 C 0.71945 0.5432 0.15235 H 1.08527 1.47005 0.60346 C 1.53838 -0.47778 -0.10227 H 1.21307 -1.40428 -0.55481 H 2.59572 -0.45828 0.1173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0812 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) 1.0812 estimate D2E/DX2 ! ! R9 R(8,10) 1.0801 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.2736 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.4544 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.2707 estimate D2E/DX2 ! ! A4 A(1,4,5) 121.4798 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.1451 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.3705 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.3705 estimate D2E/DX2 ! ! A8 A(4,6,8) 124.1451 estimate D2E/DX2 ! ! A9 A(7,6,8) 121.4797 estimate D2E/DX2 ! ! A10 A(6,8,9) 123.4553 estimate D2E/DX2 ! ! A11 A(6,8,10) 123.2708 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.2726 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.4441 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.2743 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1112 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.281 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -136.1755 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 44.6013 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 43.0473 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -136.176 estimate D2E/DX2 ! ! D9 D(4,6,8,9) -0.2743 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 179.2815 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -179.4447 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.1112 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538380 -0.477788 0.102273 2 1 0 -1.213055 -1.404273 0.554810 3 1 0 -2.595722 -0.458277 -0.117288 4 6 0 -0.719456 0.543202 -0.152351 5 1 0 -1.085275 1.470052 -0.603455 6 6 0 0.719454 0.543203 0.152349 7 1 0 1.085271 1.470051 0.603461 8 6 0 1.538379 -0.477784 -0.102274 9 1 0 1.213072 -1.404275 -0.554809 10 1 0 2.595724 -0.458275 0.117295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081203 0.000000 3 H 1.080074 1.805102 0.000000 4 C 1.333376 2.129877 2.127102 0.000000 5 H 2.120716 3.101556 2.497251 1.093787 0.000000 6 C 2.478456 2.772946 3.473623 1.470817 2.165026 7 H 3.305875 3.680544 4.217539 2.165027 2.483529 8 C 3.083551 2.976664 4.134174 2.478455 3.305875 9 H 2.976680 2.667836 3.948829 2.772959 3.680560 10 H 4.134177 3.948814 5.196743 3.473627 4.217544 6 7 8 9 10 6 C 0.000000 7 H 1.093788 0.000000 8 C 1.333374 2.120714 0.000000 9 H 2.129883 3.101560 1.081202 0.000000 10 H 2.127105 2.497252 1.080079 1.805095 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538380 -0.477788 0.102273 2 1 0 -1.213055 -1.404273 0.554810 3 1 0 -2.595722 -0.458276 -0.117288 4 6 0 -0.719456 0.543202 -0.152351 5 1 0 -1.085275 1.470052 -0.603455 6 6 0 0.719454 0.543203 0.152349 7 1 0 1.085271 1.470051 0.603461 8 6 0 1.538379 -0.477784 -0.102274 9 1 0 1.213072 -1.404275 -0.554809 10 1 0 2.595724 -0.458276 0.117295 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5148790 5.5946296 4.6174602 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.907116901371 -0.902887882059 0.193268212752 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 -2.292342138958 -2.653690935851 1.048439207750 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 -4.905203701918 -0.866016988378 -0.221641946710 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -1.359574385993 1.026503256070 -0.287901414108 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 -2.050871718277 2.777996077023 -1.140364431557 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 1.359571443878 1.026504537347 0.287898138582 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 2.050865780553 2.777993269472 1.140376273841 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.907114985522 -0.902881624176 -0.193269598551 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 2.292373454640 -2.653695741202 -1.048436814097 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 4.905207471747 -0.866015404153 0.221655678720 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6109962462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464522647468E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03432 -0.94202 -0.80281 -0.68312 -0.61422 Alpha occ. eigenvalues -- -0.54481 -0.53674 -0.47184 -0.43497 -0.41332 Alpha occ. eigenvalues -- -0.35902 Alpha virt. eigenvalues -- 0.01946 0.06359 0.15997 0.19574 0.21083 Alpha virt. eigenvalues -- 0.21447 0.21755 0.23288 0.23335 0.23589 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03432 -0.94202 -0.80281 -0.68312 -0.61422 1 1 C 1S 0.36782 0.47758 0.37310 -0.22774 -0.04132 2 1PX 0.11687 0.02858 -0.10605 0.12953 0.34818 3 1PY 0.10337 0.09706 -0.13106 0.29620 -0.14085 4 1PZ -0.02205 -0.02766 0.01883 -0.11769 0.09469 5 2 H 1S 0.14537 0.17415 0.22752 -0.26513 0.14755 6 3 H 1S 0.12215 0.21093 0.22889 -0.17469 -0.25329 7 4 C 1S 0.50839 0.32406 -0.28405 0.30966 0.00223 8 1PX 0.05419 -0.22631 -0.23244 -0.14594 0.29111 9 1PY -0.08925 -0.10314 -0.23131 0.13394 -0.30508 10 1PZ 0.03974 0.01372 0.01213 -0.12960 0.11796 11 5 H 1S 0.18134 0.13798 -0.19874 0.27755 -0.26570 12 6 C 1S 0.50839 -0.32406 -0.28405 -0.30965 0.00223 13 1PX -0.05419 -0.22631 0.23244 -0.14594 -0.29111 14 1PY -0.08925 0.10314 -0.23131 -0.13394 -0.30508 15 1PZ -0.03973 0.01372 -0.01214 -0.12960 -0.11796 16 7 H 1S 0.18134 -0.13798 -0.19874 -0.27755 -0.26570 17 8 C 1S 0.36782 -0.47758 0.37310 0.22774 -0.04132 18 1PX -0.11687 0.02858 0.10605 0.12954 -0.34817 19 1PY 0.10337 -0.09706 -0.13106 -0.29620 -0.14085 20 1PZ 0.02205 -0.02766 -0.01883 -0.11769 -0.09469 21 9 H 1S 0.14536 -0.17415 0.22752 0.26514 0.14755 22 10 H 1S 0.12215 -0.21093 0.22889 0.17469 -0.25329 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53674 -0.47184 -0.43497 -0.41332 1 1 C 1S -0.01895 0.01251 0.01536 -0.00806 -0.04584 2 1PX 0.15639 0.44838 -0.19224 -0.31081 -0.14298 3 1PY 0.40265 0.07156 0.38439 0.11570 0.06725 4 1PZ -0.16576 0.15126 -0.08630 -0.12750 0.42737 5 2 H 1S -0.27098 0.09247 -0.31059 -0.21712 0.04648 6 3 H 1S -0.09525 -0.32546 0.17137 0.27256 0.01839 7 4 C 1S 0.00864 0.05355 -0.08176 0.05079 0.02542 8 1PX -0.31061 -0.04407 -0.06037 0.40069 -0.08556 9 1PY -0.30623 -0.24132 -0.20667 -0.14850 0.32685 10 1PZ 0.00013 0.24789 0.25001 0.11117 0.38967 11 5 H 1S -0.11283 -0.17842 -0.25736 -0.23391 0.14542 12 6 C 1S 0.00864 -0.05355 0.08177 0.05079 -0.02542 13 1PX 0.31061 -0.04404 -0.06038 -0.40069 -0.08557 14 1PY -0.30625 0.24131 0.20667 -0.14850 -0.32685 15 1PZ -0.00016 0.24790 0.25001 -0.11118 0.38967 16 7 H 1S -0.11285 0.17842 0.25736 -0.23391 -0.14542 17 8 C 1S -0.01894 -0.01251 -0.01537 -0.00806 0.04584 18 1PX -0.15643 0.44837 -0.19223 0.31081 -0.14298 19 1PY 0.40266 -0.07153 -0.38438 0.11570 -0.06725 20 1PZ 0.16575 0.15128 -0.08629 0.12751 0.42737 21 9 H 1S -0.27097 -0.09248 0.31058 -0.21712 -0.04649 22 10 H 1S -0.09528 0.32545 -0.17137 0.27256 -0.01839 11 12 13 14 15 O V V V V Eigenvalues -- -0.35902 0.01946 0.06359 0.15997 0.19574 1 1 C 1S 0.02272 0.02400 -0.03303 -0.00369 -0.08176 2 1PX -0.07066 -0.07678 -0.10643 0.13598 -0.01745 3 1PY 0.23493 0.23134 0.13221 -0.00093 -0.29742 4 1PZ 0.49362 0.48045 0.40991 0.03072 0.09054 5 2 H 1S -0.00860 0.00159 -0.00258 -0.09538 -0.25160 6 3 H 1S -0.01036 -0.00736 0.01032 0.21659 0.08782 7 4 C 1S -0.00548 -0.00902 0.00690 0.27193 -0.03611 8 1PX -0.07223 0.08611 0.09150 0.57612 -0.04519 9 1PY 0.11070 -0.16880 -0.21626 -0.02106 -0.35047 10 1PZ 0.41747 -0.41343 -0.49311 0.12143 0.20128 11 5 H 1S -0.06061 -0.04700 0.06010 0.05917 0.39831 12 6 C 1S -0.00548 0.00902 0.00690 -0.27192 -0.03613 13 1PX 0.07223 0.08611 -0.09150 0.57612 0.04519 14 1PY 0.11070 0.16880 -0.21626 0.02106 -0.35047 15 1PZ -0.41747 -0.41343 0.49311 0.12143 -0.20128 16 7 H 1S -0.06062 0.04700 0.06010 -0.05917 0.39832 17 8 C 1S 0.02272 -0.02400 -0.03303 0.00369 -0.08176 18 1PX 0.07066 -0.07679 0.10643 0.13598 0.01744 19 1PY 0.23493 -0.23134 0.13221 0.00093 -0.29741 20 1PZ -0.49362 0.48045 -0.40992 0.03073 -0.09054 21 9 H 1S -0.00860 -0.00159 -0.00258 0.09538 -0.25160 22 10 H 1S -0.01036 0.00736 0.01032 -0.21660 0.08783 16 17 18 19 20 V V V V V Eigenvalues -- 0.21083 0.21447 0.21755 0.23288 0.23335 1 1 C 1S -0.07930 -0.19050 -0.09240 0.17681 0.40737 2 1PX -0.07949 -0.22665 -0.44248 -0.37066 -0.11966 3 1PY 0.18297 -0.36074 -0.12684 0.07843 0.09215 4 1PZ -0.10802 0.11593 -0.04472 -0.10393 -0.05674 5 2 H 1S 0.30273 -0.13329 0.13415 0.08374 -0.15086 6 3 H 1S -0.04501 -0.02365 -0.34975 -0.45929 -0.39320 7 4 C 1S 0.24464 0.39117 0.26635 0.04317 -0.23194 8 1PX 0.04827 -0.15186 -0.17601 0.22212 0.20527 9 1PY 0.29899 -0.22466 -0.14669 -0.12054 0.03904 10 1PZ -0.07873 0.03257 0.04467 0.08831 0.00873 11 5 H 1S -0.43680 -0.15124 -0.10857 0.14929 0.18369 12 6 C 1S -0.24467 -0.39113 0.26638 -0.04274 -0.23201 13 1PX 0.04825 -0.15184 0.17601 0.22250 -0.20488 14 1PY -0.29898 0.22465 -0.14675 0.12048 0.03926 15 1PZ -0.07873 0.03257 -0.04468 0.08834 -0.00858 16 7 H 1S 0.43680 0.15121 -0.10854 -0.14965 0.18343 17 8 C 1S 0.07930 0.19049 -0.09241 -0.17751 0.40707 18 1PX -0.07952 -0.22660 0.44252 -0.37085 0.11902 19 1PY -0.18296 0.36073 -0.12690 -0.07862 0.09201 20 1PZ -0.10802 0.11593 0.04471 -0.10404 0.05656 21 9 H 1S -0.30273 0.13330 0.13411 -0.08350 -0.15101 22 10 H 1S 0.04504 0.02361 -0.34977 0.45995 -0.39240 21 22 V V Eigenvalues -- 0.23589 0.24262 1 1 C 1S -0.20176 0.37815 2 1PX -0.07830 0.06662 3 1PY 0.30179 -0.14885 4 1PZ -0.14617 0.06864 5 2 H 1S 0.42499 -0.40828 6 3 H 1S 0.02483 -0.16900 7 4 C 1S -0.17905 0.01330 8 1PX 0.11223 0.02110 9 1PY -0.15720 0.28342 10 1PZ 0.10944 -0.08055 11 5 H 1S 0.27958 -0.20736 12 6 C 1S -0.17906 -0.01331 13 1PX -0.11221 0.02109 14 1PY -0.15718 -0.28342 15 1PZ -0.10944 -0.08055 16 7 H 1S 0.27956 0.20736 17 8 C 1S -0.20177 -0.37815 18 1PX 0.07826 0.06662 19 1PY 0.30179 0.14886 20 1PZ 0.14616 0.06864 21 9 H 1S 0.42498 0.40829 22 10 H 1S 0.02487 0.16900 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11919 2 1PX -0.03934 1.09645 3 1PY -0.05133 -0.04586 1.06593 4 1PZ 0.00990 0.02898 -0.02953 1.04958 5 2 H 1S 0.55351 0.27020 -0.68620 0.34089 0.84622 6 3 H 1S 0.55682 -0.79034 0.04320 -0.17575 -0.00046 7 4 C 1S 0.32544 0.32347 0.38964 -0.09269 0.00429 8 1PX -0.30041 -0.11392 -0.39585 -0.05570 0.01144 9 1PY -0.39590 -0.40498 -0.19098 0.40234 0.01450 10 1PZ 0.09600 -0.05725 0.39977 0.79945 -0.00338 11 5 H 1S -0.00798 -0.00465 -0.02166 0.01319 0.08892 12 6 C 1S -0.00453 -0.01839 0.00050 -0.01514 -0.01916 13 1PX 0.01081 0.02878 0.00662 -0.00264 0.02849 14 1PY 0.00785 -0.00177 -0.01072 -0.03009 0.00012 15 1PZ 0.00458 0.02116 0.01217 -0.01012 0.00394 16 7 H 1S 0.03269 0.04104 0.00357 -0.07035 0.00639 17 8 C 1S -0.01060 -0.01277 0.01821 0.03164 0.00229 18 1PX 0.01277 0.00769 0.00472 0.00011 -0.00958 19 1PY 0.01821 -0.00472 0.04773 0.09507 -0.00111 20 1PZ -0.03164 0.00011 -0.09507 -0.13921 0.00728 21 9 H 1S 0.00229 0.00958 -0.00111 -0.00728 0.01503 22 10 H 1S 0.00386 0.00206 -0.00701 -0.01001 -0.00279 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01424 1.10586 8 1PX -0.00118 -0.01168 0.97876 9 1PY 0.00991 0.05837 -0.02665 1.03797 10 1PZ -0.00283 -0.02514 0.00894 -0.03116 0.99013 11 5 H 1S -0.02232 0.56274 -0.27280 0.68029 -0.32771 12 6 C 1S 0.05262 0.26145 0.46082 -0.02297 0.10665 13 1PX -0.07810 -0.46082 -0.63707 0.02240 -0.18313 14 1PY -0.00600 -0.02297 -0.02240 0.09256 -0.01956 15 1PZ -0.01771 -0.10665 -0.18314 0.01956 0.18100 16 7 H 1S -0.01135 -0.02063 -0.02969 0.01342 0.01622 17 8 C 1S 0.00386 -0.00453 -0.01081 0.00785 -0.00458 18 1PX -0.00206 0.01839 0.02878 0.00177 0.02116 19 1PY -0.00701 0.00050 -0.00662 -0.01072 -0.01217 20 1PZ 0.01001 0.01515 -0.00264 0.03009 -0.01012 21 9 H 1S -0.00279 -0.01916 -0.02849 0.00012 -0.00393 22 10 H 1S 0.00861 0.05262 0.07810 -0.00600 0.01771 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02063 1.10585 13 1PX 0.02969 0.01168 0.97876 14 1PY 0.01342 0.05837 0.02665 1.03797 15 1PZ -0.01622 0.02514 0.00894 0.03116 0.99013 16 7 H 1S -0.00238 0.56274 0.27280 0.68029 0.32772 17 8 C 1S 0.03269 0.32544 0.30041 -0.39590 -0.09600 18 1PX -0.04104 -0.32348 -0.11392 0.40498 -0.05725 19 1PY 0.00357 0.38964 0.39585 -0.19097 -0.39977 20 1PZ 0.07035 0.09269 -0.05570 -0.40234 0.79945 21 9 H 1S 0.00639 0.00429 -0.01144 0.01450 0.00338 22 10 H 1S -0.01135 -0.01424 0.00118 0.00991 0.00283 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00798 1.11919 18 1PX 0.00465 0.03934 1.09645 19 1PY -0.02166 -0.05133 0.04586 1.06593 20 1PZ -0.01319 -0.00990 0.02898 0.02953 1.04958 21 9 H 1S 0.08892 0.55351 -0.27019 -0.68620 -0.34089 22 10 H 1S -0.02232 0.55682 0.79034 0.04320 0.17576 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00046 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11919 2 1PX 0.00000 1.09645 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04958 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 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03797 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 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 1.10585 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03797 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 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 1.11919 18 1PX 0.00000 0.00000 1.09645 19 1PY 0.00000 0.00000 0.00000 1.06593 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04958 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 1.11919 2 1PX 1.09645 3 1PY 1.06593 4 1PZ 1.04958 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.10586 8 1PX 0.97876 9 1PY 1.03797 10 1PZ 0.99013 11 5 H 1S 0.85877 12 6 C 1S 1.10585 13 1PX 0.97876 14 1PY 1.03797 15 1PZ 0.99013 16 7 H 1S 0.85877 17 8 C 1S 1.11919 18 1PX 1.09645 19 1PY 1.06593 20 1PZ 1.04958 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 4.331153 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846216 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851155 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112709 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858767 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112708 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 0.858767 0.000000 0.000000 0.000000 8 C 0.000000 4.331154 0.000000 0.000000 9 H 0.000000 0.000000 0.846216 0.000000 10 H 0.000000 0.000000 0.000000 0.851155 Mulliken charges: 1 1 C -0.331153 2 H 0.153784 3 H 0.148845 4 C -0.112709 5 H 0.141233 6 C -0.112708 7 H 0.141233 8 C -0.331154 9 H 0.153784 10 H 0.148845 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028524 4 C 0.028524 6 C 0.028525 8 C -0.028525 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1425 Z= 0.0000 Tot= 0.1425 N-N= 7.061099624618D+01 E-N=-1.143423630946D+02 KE=-1.311233152440D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034321 -1.013627 2 O -0.942018 -0.919941 3 O -0.802809 -0.789232 4 O -0.683123 -0.673580 5 O -0.614222 -0.577710 6 O -0.544811 -0.475374 7 O -0.536739 -0.498318 8 O -0.471836 -0.460857 9 O -0.434974 -0.423345 10 O -0.413324 -0.383741 11 O -0.359019 -0.340442 12 V 0.019455 -0.241441 13 V 0.063592 -0.213472 14 V 0.159970 -0.164511 15 V 0.195743 -0.190189 16 V 0.210828 -0.215594 17 V 0.214472 -0.145343 18 V 0.217546 -0.160762 19 V 0.232878 -0.178363 20 V 0.233345 -0.205506 21 V 0.235885 -0.192346 22 V 0.242619 -0.195017 Total kinetic energy from orbitals=-1.311233152440D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005642 -0.000082949 0.000027972 2 1 -0.000011534 0.000016620 -0.000011634 3 1 -0.000016863 0.000011919 -0.000003500 4 6 0.000041103 0.000065224 -0.000009242 5 1 0.000001470 -0.000010666 -0.000001080 6 6 -0.000042268 0.000066095 0.000009869 7 1 -0.000001673 -0.000010814 0.000000612 8 6 0.000010117 -0.000084978 -0.000027267 9 1 0.000010265 0.000016920 0.000011150 10 1 0.000015024 0.000012630 0.000003120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084978 RMS 0.000031715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066669 RMS 0.000018997 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 0.02970 0.02970 Eigenvalues --- 0.02970 0.02970 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34379 0.34379 0.35643 0.35849 0.35849 Eigenvalues --- 0.35985 0.35985 0.58715 0.58716 RFO step: Lambda=-3.07678920D-08 EMin= 1.15197615D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013043 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04318 -0.00002 0.00000 -0.00006 -0.00006 2.04312 R2 2.04104 0.00002 0.00000 0.00005 0.00005 2.04109 R3 2.51971 0.00007 0.00000 0.00011 0.00011 2.51983 R4 2.06696 -0.00001 0.00000 -0.00003 -0.00003 2.06693 R5 2.77944 -0.00001 0.00000 -0.00002 -0.00002 2.77942 R6 2.06696 -0.00001 0.00000 -0.00003 -0.00003 2.06693 R7 2.51971 0.00007 0.00000 0.00011 0.00011 2.51982 R8 2.04318 -0.00002 0.00000 -0.00006 -0.00006 2.04311 R9 2.04105 0.00002 0.00000 0.00004 0.00004 2.04110 A1 1.97700 0.00000 0.00000 0.00002 0.00002 1.97702 A2 2.15469 0.00001 0.00000 0.00009 0.00009 2.15478 A3 2.15148 -0.00002 0.00000 -0.00012 -0.00012 2.15136 A4 2.12022 -0.00001 0.00000 -0.00004 -0.00004 2.12019 A5 2.16674 0.00001 0.00000 0.00004 0.00004 2.16678 A6 1.99614 0.00000 0.00000 0.00000 0.00000 1.99614 A7 1.99614 0.00000 0.00000 0.00000 0.00000 1.99614 A8 2.16674 0.00001 0.00000 0.00004 0.00004 2.16678 A9 2.12022 -0.00001 0.00000 -0.00004 -0.00004 2.12019 A10 2.15470 0.00001 0.00000 0.00008 0.00008 2.15478 A11 2.15148 -0.00002 0.00000 -0.00012 -0.00012 2.15137 A12 1.97698 0.00000 0.00000 0.00003 0.00003 1.97701 D1 -3.13189 0.00000 0.00000 -0.00010 -0.00010 -3.13199 D2 -0.00479 0.00000 0.00000 -0.00002 -0.00002 -0.00480 D3 0.00194 0.00000 0.00000 -0.00017 -0.00017 0.00177 D4 3.12904 0.00000 0.00000 -0.00008 -0.00008 3.12896 D5 -2.37671 0.00000 0.00000 0.00001 0.00001 -2.37670 D6 0.77844 0.00000 0.00000 -0.00006 -0.00006 0.77838 D7 0.75132 0.00000 0.00000 0.00009 0.00009 0.75140 D8 -2.37672 0.00000 0.00000 0.00002 0.00002 -2.37670 D9 -0.00479 0.00000 0.00000 -0.00002 -0.00002 -0.00480 D10 3.12905 0.00000 0.00000 -0.00010 -0.00010 3.12896 D11 -3.13190 0.00000 0.00000 -0.00009 -0.00009 -3.13199 D12 0.00194 0.00000 0.00000 -0.00017 -0.00017 0.00177 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000337 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-1.538395D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0812 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0001 ! ! 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 = 0.0001 ! ! R8 R(8,9) 1.0812 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2736 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4544 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2707 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4798 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1451 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3705 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3705 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1451 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4797 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4553 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2708 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2726 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4441 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.2743 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1112 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.281 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.1755 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.6013 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 43.0473 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.176 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -0.2743 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 179.2815 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.4447 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.1112 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538380 -0.477788 0.102273 2 1 0 -1.213055 -1.404273 0.554810 3 1 0 -2.595722 -0.458277 -0.117288 4 6 0 -0.719456 0.543202 -0.152351 5 1 0 -1.085275 1.470052 -0.603455 6 6 0 0.719454 0.543203 0.152349 7 1 0 1.085271 1.470051 0.603461 8 6 0 1.538379 -0.477784 -0.102274 9 1 0 1.213072 -1.404275 -0.554809 10 1 0 2.595724 -0.458275 0.117295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081203 0.000000 3 H 1.080074 1.805102 0.000000 4 C 1.333376 2.129877 2.127102 0.000000 5 H 2.120716 3.101556 2.497251 1.093787 0.000000 6 C 2.478456 2.772946 3.473623 1.470817 2.165026 7 H 3.305875 3.680544 4.217539 2.165027 2.483529 8 C 3.083551 2.976664 4.134174 2.478455 3.305875 9 H 2.976680 2.667836 3.948829 2.772959 3.680560 10 H 4.134177 3.948814 5.196743 3.473627 4.217544 6 7 8 9 10 6 C 0.000000 7 H 1.093788 0.000000 8 C 1.333374 2.120714 0.000000 9 H 2.129883 3.101560 1.081202 0.000000 10 H 2.127105 2.497252 1.080079 1.805095 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538380 -0.477788 0.102273 2 1 0 -1.213055 -1.404273 0.554810 3 1 0 -2.595722 -0.458276 -0.117288 4 6 0 -0.719456 0.543202 -0.152351 5 1 0 -1.085275 1.470052 -0.603455 6 6 0 0.719454 0.543203 0.152349 7 1 0 1.085271 1.470051 0.603461 8 6 0 1.538379 -0.477784 -0.102274 9 1 0 1.213072 -1.404275 -0.554809 10 1 0 2.595724 -0.458276 0.117295 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5148790 5.5946296 4.6174602 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C4H6|SG3415|31-Oct-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-1.53838,-0.477788,0.102273|H,-1.213 055,-1.404273,0.55481|H,-2.595722,-0.458277,-0.117288|C,-0.719456,0.54 3202,-0.152351|H,-1.085275,1.470052,-0.603455|C,0.719454,0.543203,0.15 2349|H,1.085271,1.470051,0.603461|C,1.538379,-0.477784,-0.102274|H,1.2 13072,-1.404275,-0.554809|H,2.595724,-0.458275,0.117295||Version=EM64W -G09RevD.01|State=1-A|HF=0.0464523|RMSD=4.881e-009|RMSF=3.171e-005|Dip ole=0.0000049,0.0560621,0.0000059|PG=C01 [X(C4H6)]||@ SOME THINGS ARE EASY, THEY ARE ONLY HARD TO DO. -- A. EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) 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 Oct 31 15:09:53 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 1\Butadiene cis minimum 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.53838,-0.477788,0.102273 H,0,-1.213055,-1.404273,0.55481 H,0,-2.595722,-0.458277,-0.117288 C,0,-0.719456,0.543202,-0.152351 H,0,-1.085275,1.470052,-0.603455 C,0,0.719454,0.543203,0.152349 H,0,1.085271,1.470051,0.603461 C,0,1.538379,-0.477784,-0.102274 H,0,1.213072,-1.404275,-0.554809 H,0,2.595724,-0.458275,0.117295 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0812 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) 1.0812 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2736 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4544 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.2707 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4798 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1451 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3705 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3705 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.1451 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4797 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.4553 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.2708 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2726 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.4441 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.2743 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.1112 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.281 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -136.1755 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 44.6013 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 43.0473 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -136.176 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) -0.2743 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 179.2815 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -179.4447 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.1112 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538380 -0.477788 0.102273 2 1 0 -1.213055 -1.404273 0.554810 3 1 0 -2.595722 -0.458277 -0.117288 4 6 0 -0.719456 0.543202 -0.152351 5 1 0 -1.085275 1.470052 -0.603455 6 6 0 0.719454 0.543203 0.152349 7 1 0 1.085271 1.470051 0.603461 8 6 0 1.538379 -0.477784 -0.102274 9 1 0 1.213072 -1.404275 -0.554809 10 1 0 2.595724 -0.458275 0.117295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081203 0.000000 3 H 1.080074 1.805102 0.000000 4 C 1.333376 2.129877 2.127102 0.000000 5 H 2.120716 3.101556 2.497251 1.093787 0.000000 6 C 2.478456 2.772946 3.473623 1.470817 2.165026 7 H 3.305875 3.680544 4.217539 2.165027 2.483529 8 C 3.083551 2.976664 4.134174 2.478455 3.305875 9 H 2.976680 2.667836 3.948829 2.772959 3.680560 10 H 4.134177 3.948814 5.196743 3.473627 4.217544 6 7 8 9 10 6 C 0.000000 7 H 1.093788 0.000000 8 C 1.333374 2.120714 0.000000 9 H 2.129883 3.101560 1.081202 0.000000 10 H 2.127105 2.497252 1.080079 1.805095 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538380 -0.477788 0.102273 2 1 0 -1.213055 -1.404273 0.554810 3 1 0 -2.595722 -0.458276 -0.117288 4 6 0 -0.719456 0.543202 -0.152351 5 1 0 -1.085275 1.470052 -0.603455 6 6 0 0.719454 0.543203 0.152349 7 1 0 1.085271 1.470051 0.603461 8 6 0 1.538379 -0.477784 -0.102274 9 1 0 1.213072 -1.404275 -0.554809 10 1 0 2.595724 -0.458276 0.117295 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5148790 5.5946296 4.6174602 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.907116901371 -0.902887882059 0.193268212752 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 -2.292342138958 -2.653690935851 1.048439207750 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 -4.905203701918 -0.866016988378 -0.221641946710 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -1.359574385993 1.026503256070 -0.287901414108 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 -2.050871718277 2.777996077023 -1.140364431557 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 1.359571443878 1.026504537347 0.287898138582 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 2.050865780553 2.777993269472 1.140376273841 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.907114985522 -0.902881624176 -0.193269598551 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 2.292373454640 -2.653695741202 -1.048436814097 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 4.905207471747 -0.866015404153 0.221655678720 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6109962462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 1\Butadiene cis minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464522647470E-01 A.U. after 2 cycles NFock= 1 Conv=0.57D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.75D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.85D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03432 -0.94202 -0.80281 -0.68312 -0.61422 Alpha occ. eigenvalues -- -0.54481 -0.53674 -0.47184 -0.43497 -0.41332 Alpha occ. eigenvalues -- -0.35902 Alpha virt. eigenvalues -- 0.01946 0.06359 0.15997 0.19574 0.21083 Alpha virt. eigenvalues -- 0.21447 0.21755 0.23288 0.23335 0.23589 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03432 -0.94202 -0.80281 -0.68312 -0.61422 1 1 C 1S 0.36782 0.47758 0.37310 -0.22774 -0.04132 2 1PX 0.11687 0.02858 -0.10605 0.12953 0.34818 3 1PY 0.10337 0.09706 -0.13106 0.29620 -0.14085 4 1PZ -0.02205 -0.02766 0.01883 -0.11769 0.09469 5 2 H 1S 0.14537 0.17415 0.22752 -0.26513 0.14755 6 3 H 1S 0.12215 0.21093 0.22889 -0.17469 -0.25329 7 4 C 1S 0.50839 0.32406 -0.28405 0.30966 0.00223 8 1PX 0.05419 -0.22631 -0.23244 -0.14594 0.29111 9 1PY -0.08925 -0.10314 -0.23131 0.13394 -0.30508 10 1PZ 0.03974 0.01372 0.01213 -0.12960 0.11796 11 5 H 1S 0.18134 0.13798 -0.19874 0.27755 -0.26570 12 6 C 1S 0.50839 -0.32406 -0.28405 -0.30965 0.00223 13 1PX -0.05419 -0.22631 0.23244 -0.14594 -0.29111 14 1PY -0.08925 0.10314 -0.23131 -0.13394 -0.30508 15 1PZ -0.03973 0.01372 -0.01214 -0.12960 -0.11796 16 7 H 1S 0.18134 -0.13798 -0.19874 -0.27755 -0.26570 17 8 C 1S 0.36782 -0.47758 0.37310 0.22774 -0.04132 18 1PX -0.11687 0.02858 0.10605 0.12954 -0.34817 19 1PY 0.10337 -0.09706 -0.13106 -0.29620 -0.14085 20 1PZ 0.02205 -0.02766 -0.01883 -0.11769 -0.09469 21 9 H 1S 0.14536 -0.17415 0.22752 0.26514 0.14755 22 10 H 1S 0.12215 -0.21093 0.22889 0.17469 -0.25329 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53674 -0.47184 -0.43497 -0.41332 1 1 C 1S -0.01895 0.01251 0.01536 -0.00806 -0.04584 2 1PX 0.15639 0.44838 -0.19224 -0.31081 -0.14298 3 1PY 0.40265 0.07156 0.38439 0.11570 0.06725 4 1PZ -0.16576 0.15126 -0.08630 -0.12750 0.42737 5 2 H 1S -0.27098 0.09247 -0.31059 -0.21712 0.04648 6 3 H 1S -0.09525 -0.32546 0.17137 0.27256 0.01839 7 4 C 1S 0.00864 0.05355 -0.08176 0.05079 0.02542 8 1PX -0.31061 -0.04407 -0.06037 0.40069 -0.08556 9 1PY -0.30623 -0.24132 -0.20667 -0.14850 0.32685 10 1PZ 0.00013 0.24789 0.25001 0.11117 0.38967 11 5 H 1S -0.11283 -0.17842 -0.25736 -0.23391 0.14542 12 6 C 1S 0.00864 -0.05355 0.08177 0.05079 -0.02542 13 1PX 0.31061 -0.04404 -0.06038 -0.40069 -0.08557 14 1PY -0.30625 0.24131 0.20667 -0.14850 -0.32685 15 1PZ -0.00016 0.24790 0.25001 -0.11118 0.38967 16 7 H 1S -0.11285 0.17842 0.25736 -0.23391 -0.14542 17 8 C 1S -0.01894 -0.01251 -0.01537 -0.00806 0.04584 18 1PX -0.15643 0.44837 -0.19223 0.31081 -0.14298 19 1PY 0.40266 -0.07153 -0.38438 0.11570 -0.06725 20 1PZ 0.16575 0.15128 -0.08629 0.12751 0.42737 21 9 H 1S -0.27097 -0.09248 0.31058 -0.21712 -0.04649 22 10 H 1S -0.09528 0.32545 -0.17137 0.27256 -0.01839 11 12 13 14 15 O V V V V Eigenvalues -- -0.35902 0.01946 0.06359 0.15997 0.19574 1 1 C 1S 0.02272 0.02400 -0.03303 -0.00369 -0.08176 2 1PX -0.07066 -0.07678 -0.10643 0.13598 -0.01745 3 1PY 0.23493 0.23134 0.13221 -0.00093 -0.29742 4 1PZ 0.49362 0.48045 0.40991 0.03072 0.09054 5 2 H 1S -0.00860 0.00159 -0.00258 -0.09538 -0.25160 6 3 H 1S -0.01036 -0.00736 0.01032 0.21659 0.08782 7 4 C 1S -0.00548 -0.00902 0.00690 0.27193 -0.03611 8 1PX -0.07223 0.08611 0.09150 0.57612 -0.04519 9 1PY 0.11070 -0.16880 -0.21626 -0.02106 -0.35047 10 1PZ 0.41747 -0.41343 -0.49311 0.12143 0.20128 11 5 H 1S -0.06061 -0.04700 0.06010 0.05917 0.39831 12 6 C 1S -0.00548 0.00902 0.00690 -0.27192 -0.03613 13 1PX 0.07223 0.08611 -0.09150 0.57612 0.04519 14 1PY 0.11070 0.16880 -0.21626 0.02106 -0.35047 15 1PZ -0.41747 -0.41343 0.49311 0.12143 -0.20128 16 7 H 1S -0.06062 0.04700 0.06010 -0.05917 0.39832 17 8 C 1S 0.02272 -0.02400 -0.03303 0.00369 -0.08176 18 1PX 0.07066 -0.07679 0.10643 0.13598 0.01744 19 1PY 0.23493 -0.23134 0.13221 0.00093 -0.29741 20 1PZ -0.49362 0.48045 -0.40992 0.03073 -0.09054 21 9 H 1S -0.00860 -0.00159 -0.00258 0.09538 -0.25160 22 10 H 1S -0.01036 0.00736 0.01032 -0.21660 0.08783 16 17 18 19 20 V V V V V Eigenvalues -- 0.21083 0.21447 0.21755 0.23288 0.23335 1 1 C 1S -0.07930 -0.19050 -0.09240 0.17681 0.40737 2 1PX -0.07949 -0.22665 -0.44248 -0.37066 -0.11966 3 1PY 0.18297 -0.36074 -0.12684 0.07843 0.09215 4 1PZ -0.10802 0.11593 -0.04472 -0.10393 -0.05674 5 2 H 1S 0.30273 -0.13329 0.13415 0.08374 -0.15086 6 3 H 1S -0.04501 -0.02365 -0.34975 -0.45929 -0.39320 7 4 C 1S 0.24464 0.39117 0.26635 0.04317 -0.23194 8 1PX 0.04827 -0.15186 -0.17601 0.22212 0.20527 9 1PY 0.29899 -0.22466 -0.14669 -0.12054 0.03904 10 1PZ -0.07873 0.03257 0.04467 0.08831 0.00873 11 5 H 1S -0.43680 -0.15124 -0.10857 0.14929 0.18369 12 6 C 1S -0.24467 -0.39113 0.26638 -0.04274 -0.23201 13 1PX 0.04825 -0.15184 0.17601 0.22250 -0.20488 14 1PY -0.29898 0.22465 -0.14675 0.12048 0.03926 15 1PZ -0.07873 0.03257 -0.04468 0.08834 -0.00858 16 7 H 1S 0.43680 0.15121 -0.10854 -0.14965 0.18343 17 8 C 1S 0.07930 0.19049 -0.09241 -0.17751 0.40707 18 1PX -0.07952 -0.22660 0.44252 -0.37085 0.11902 19 1PY -0.18296 0.36073 -0.12690 -0.07862 0.09201 20 1PZ -0.10802 0.11593 0.04471 -0.10404 0.05656 21 9 H 1S -0.30273 0.13330 0.13411 -0.08350 -0.15101 22 10 H 1S 0.04504 0.02361 -0.34977 0.45995 -0.39240 21 22 V V Eigenvalues -- 0.23589 0.24262 1 1 C 1S -0.20176 0.37815 2 1PX -0.07830 0.06662 3 1PY 0.30179 -0.14885 4 1PZ -0.14617 0.06864 5 2 H 1S 0.42499 -0.40828 6 3 H 1S 0.02483 -0.16900 7 4 C 1S -0.17905 0.01330 8 1PX 0.11223 0.02110 9 1PY -0.15720 0.28342 10 1PZ 0.10944 -0.08055 11 5 H 1S 0.27958 -0.20736 12 6 C 1S -0.17906 -0.01331 13 1PX -0.11221 0.02109 14 1PY -0.15718 -0.28342 15 1PZ -0.10944 -0.08055 16 7 H 1S 0.27956 0.20736 17 8 C 1S -0.20177 -0.37815 18 1PX 0.07826 0.06662 19 1PY 0.30179 0.14886 20 1PZ 0.14616 0.06864 21 9 H 1S 0.42498 0.40829 22 10 H 1S 0.02487 0.16900 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11919 2 1PX -0.03934 1.09645 3 1PY -0.05133 -0.04586 1.06593 4 1PZ 0.00990 0.02898 -0.02953 1.04958 5 2 H 1S 0.55351 0.27020 -0.68620 0.34089 0.84622 6 3 H 1S 0.55682 -0.79034 0.04320 -0.17575 -0.00046 7 4 C 1S 0.32544 0.32347 0.38964 -0.09269 0.00429 8 1PX -0.30041 -0.11392 -0.39585 -0.05570 0.01144 9 1PY -0.39590 -0.40498 -0.19098 0.40234 0.01450 10 1PZ 0.09600 -0.05725 0.39977 0.79945 -0.00338 11 5 H 1S -0.00798 -0.00465 -0.02166 0.01319 0.08892 12 6 C 1S -0.00453 -0.01839 0.00050 -0.01514 -0.01916 13 1PX 0.01081 0.02878 0.00662 -0.00264 0.02849 14 1PY 0.00785 -0.00177 -0.01072 -0.03009 0.00012 15 1PZ 0.00458 0.02116 0.01217 -0.01012 0.00394 16 7 H 1S 0.03269 0.04104 0.00357 -0.07035 0.00639 17 8 C 1S -0.01060 -0.01277 0.01821 0.03164 0.00229 18 1PX 0.01277 0.00769 0.00472 0.00011 -0.00958 19 1PY 0.01821 -0.00472 0.04773 0.09507 -0.00111 20 1PZ -0.03164 0.00011 -0.09507 -0.13921 0.00728 21 9 H 1S 0.00229 0.00958 -0.00111 -0.00728 0.01503 22 10 H 1S 0.00386 0.00206 -0.00701 -0.01001 -0.00279 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01424 1.10586 8 1PX -0.00118 -0.01168 0.97876 9 1PY 0.00991 0.05837 -0.02665 1.03797 10 1PZ -0.00283 -0.02514 0.00894 -0.03116 0.99013 11 5 H 1S -0.02232 0.56274 -0.27280 0.68029 -0.32771 12 6 C 1S 0.05262 0.26145 0.46082 -0.02297 0.10665 13 1PX -0.07810 -0.46082 -0.63707 0.02240 -0.18313 14 1PY -0.00600 -0.02297 -0.02240 0.09256 -0.01956 15 1PZ -0.01771 -0.10665 -0.18314 0.01956 0.18100 16 7 H 1S -0.01135 -0.02063 -0.02969 0.01342 0.01622 17 8 C 1S 0.00386 -0.00453 -0.01081 0.00785 -0.00458 18 1PX -0.00206 0.01839 0.02878 0.00177 0.02116 19 1PY -0.00701 0.00050 -0.00662 -0.01072 -0.01217 20 1PZ 0.01001 0.01515 -0.00264 0.03009 -0.01012 21 9 H 1S -0.00279 -0.01916 -0.02849 0.00012 -0.00393 22 10 H 1S 0.00861 0.05262 0.07810 -0.00600 0.01771 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02063 1.10585 13 1PX 0.02969 0.01168 0.97876 14 1PY 0.01342 0.05837 0.02665 1.03797 15 1PZ -0.01622 0.02514 0.00894 0.03116 0.99013 16 7 H 1S -0.00238 0.56274 0.27280 0.68029 0.32772 17 8 C 1S 0.03269 0.32544 0.30041 -0.39590 -0.09600 18 1PX -0.04104 -0.32348 -0.11392 0.40498 -0.05725 19 1PY 0.00357 0.38964 0.39585 -0.19097 -0.39977 20 1PZ 0.07035 0.09269 -0.05570 -0.40234 0.79945 21 9 H 1S 0.00639 0.00429 -0.01144 0.01450 0.00338 22 10 H 1S -0.01135 -0.01424 0.00118 0.00991 0.00283 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00798 1.11919 18 1PX 0.00465 0.03934 1.09645 19 1PY -0.02166 -0.05133 0.04586 1.06593 20 1PZ -0.01319 -0.00990 0.02898 0.02953 1.04958 21 9 H 1S 0.08892 0.55351 -0.27019 -0.68620 -0.34089 22 10 H 1S -0.02232 0.55682 0.79034 0.04320 0.17576 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00046 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11919 2 1PX 0.00000 1.09645 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04958 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 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03797 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 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 1.10585 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03797 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 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 1.11919 18 1PX 0.00000 0.00000 1.09645 19 1PY 0.00000 0.00000 0.00000 1.06593 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04958 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 1.11919 2 1PX 1.09645 3 1PY 1.06593 4 1PZ 1.04958 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.10586 8 1PX 0.97876 9 1PY 1.03797 10 1PZ 0.99013 11 5 H 1S 0.85877 12 6 C 1S 1.10585 13 1PX 0.97876 14 1PY 1.03797 15 1PZ 0.99013 16 7 H 1S 0.85877 17 8 C 1S 1.11919 18 1PX 1.09645 19 1PY 1.06593 20 1PZ 1.04958 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 4.331153 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846216 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851155 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112709 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858767 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112708 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 0.858767 0.000000 0.000000 0.000000 8 C 0.000000 4.331154 0.000000 0.000000 9 H 0.000000 0.000000 0.846216 0.000000 10 H 0.000000 0.000000 0.000000 0.851155 Mulliken charges: 1 1 C -0.331153 2 H 0.153784 3 H 0.148845 4 C -0.112709 5 H 0.141233 6 C -0.112708 7 H 0.141233 8 C -0.331154 9 H 0.153784 10 H 0.148845 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028524 4 C 0.028524 6 C 0.028525 8 C -0.028525 APT charges: 1 1 C -0.427480 2 H 0.168149 3 H 0.195547 4 C -0.085355 5 H 0.149130 6 C -0.085353 7 H 0.149130 8 C -0.427482 9 H 0.168150 10 H 0.195546 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063784 4 C 0.063775 6 C 0.063778 8 C -0.063786 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1425 Z= 0.0000 Tot= 0.1425 N-N= 7.061099624618D+01 E-N=-1.143423630914D+02 KE=-1.311233152545D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034321 -1.013627 2 O -0.942018 -0.919941 3 O -0.802809 -0.789232 4 O -0.683123 -0.673580 5 O -0.614222 -0.577710 6 O -0.544811 -0.475374 7 O -0.536739 -0.498318 8 O -0.471836 -0.460857 9 O -0.434974 -0.423345 10 O -0.413324 -0.383741 11 O -0.359019 -0.340442 12 V 0.019455 -0.241441 13 V 0.063592 -0.213472 14 V 0.159970 -0.164511 15 V 0.195743 -0.190189 16 V 0.210828 -0.215594 17 V 0.214472 -0.145343 18 V 0.217546 -0.160762 19 V 0.232878 -0.178363 20 V 0.233345 -0.205506 21 V 0.235885 -0.192346 22 V 0.242619 -0.195017 Total kinetic energy from orbitals=-1.311233152545D+01 Exact polarizability: 50.195 0.000 36.602 -3.205 0.000 11.231 Approx polarizability: 30.364 0.000 29.166 -1.595 0.000 7.191 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.3564 -4.2695 -3.0702 0.0703 0.1949 0.2847 Low frequencies --- 77.9507 281.9559 431.3353 Diagonal vibrational polarizability: 1.8280819 2.9956054 5.6197849 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 77.9503 281.9559 431.3353 Red. masses -- 1.6810 2.2345 1.3834 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1993 0.7316 7.4330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 0.08 0.20 -0.05 0.02 0.04 0.02 0.04 2 1 -0.17 0.18 0.39 0.38 0.11 0.22 0.27 -0.07 -0.29 3 1 -0.04 0.05 -0.07 0.22 -0.35 -0.07 -0.04 0.02 0.49 4 6 0.02 -0.06 -0.11 0.02 0.08 -0.08 -0.05 0.07 -0.07 5 1 0.15 -0.17 -0.44 -0.03 -0.04 -0.25 -0.12 0.16 0.20 6 6 -0.02 -0.06 0.11 -0.02 0.08 0.08 -0.05 -0.07 -0.07 7 1 -0.15 -0.17 0.44 0.03 -0.04 0.25 -0.12 -0.16 0.20 8 6 0.07 0.06 -0.08 -0.20 -0.05 -0.02 0.04 -0.02 0.04 9 1 0.17 0.18 -0.39 -0.38 0.11 -0.22 0.27 0.07 -0.29 10 1 0.04 0.05 0.07 -0.22 -0.35 0.07 -0.04 -0.02 0.49 4 5 6 A A A Frequencies -- 601.7194 675.2027 915.3836 Red. masses -- 1.7107 1.3261 1.5077 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8450 0.5716 5.0095 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.02 -0.02 -0.02 0.00 0.12 -0.01 0.03 2 1 0.26 0.24 0.28 -0.15 0.12 0.36 -0.36 -0.16 -0.02 3 1 0.11 -0.38 -0.29 0.08 -0.17 -0.52 0.14 0.52 -0.16 4 6 -0.09 0.14 0.02 -0.03 0.02 0.11 0.08 -0.01 0.02 5 1 0.02 0.12 -0.07 -0.08 -0.01 0.08 -0.02 -0.06 -0.03 6 6 -0.09 -0.14 0.02 0.03 0.02 -0.11 -0.08 -0.01 -0.02 7 1 0.02 -0.12 -0.07 0.08 -0.01 -0.08 0.02 -0.06 0.03 8 6 0.05 -0.03 -0.02 0.02 -0.02 0.00 -0.12 -0.01 -0.03 9 1 0.26 -0.24 0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 10 1 0.11 0.38 -0.29 -0.08 -0.17 0.52 -0.14 0.52 0.16 7 8 9 A A A Frequencies -- 935.3915 973.0148 1038.6724 Red. masses -- 1.1661 1.3855 1.5464 Frc consts -- 0.6012 0.7728 0.9829 IR Inten -- 28.9183 4.7828 38.6462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 0.02 0.02 -0.10 0.03 -0.04 2 1 0.15 -0.05 -0.21 0.00 0.10 0.20 0.34 0.20 0.09 3 1 -0.06 -0.03 0.23 0.03 -0.02 -0.08 -0.12 -0.42 0.20 4 6 -0.01 0.02 0.07 0.05 -0.05 -0.11 0.07 -0.08 0.00 5 1 0.20 -0.19 -0.54 -0.05 0.26 0.60 0.19 0.08 0.20 6 6 -0.01 -0.02 0.07 -0.05 -0.05 0.11 0.07 0.08 0.00 7 1 0.20 0.19 -0.54 0.05 0.26 -0.60 0.19 -0.08 0.20 8 6 -0.01 0.00 -0.03 -0.01 0.02 -0.02 -0.10 -0.03 -0.04 9 1 0.15 0.05 -0.21 0.00 0.10 -0.20 0.34 -0.20 0.09 10 1 -0.06 0.03 0.23 -0.03 -0.02 0.08 -0.12 0.42 0.20 10 11 12 A A A Frequencies -- 1045.2003 1046.8934 1136.8729 Red. masses -- 1.3419 1.3377 1.6114 Frc consts -- 0.8637 0.8638 1.2271 IR Inten -- 18.1196 134.9471 0.0679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.11 0.03 -0.05 -0.10 0.02 0.05 -0.02 2 1 0.09 -0.20 -0.46 -0.13 0.18 0.46 0.27 0.12 0.00 3 1 0.09 -0.18 -0.43 -0.08 0.21 0.42 0.04 -0.04 -0.01 4 6 0.00 -0.01 -0.03 -0.01 0.02 0.03 0.11 -0.06 0.09 5 1 0.02 0.00 -0.02 -0.02 0.02 0.04 0.61 0.11 0.00 6 6 0.00 -0.01 0.03 -0.01 -0.02 0.03 -0.11 -0.06 -0.09 7 1 -0.02 0.00 0.02 -0.02 -0.02 0.04 -0.61 0.11 0.00 8 6 0.02 0.04 -0.11 0.03 0.05 -0.10 -0.02 0.05 0.02 9 1 -0.09 -0.19 0.46 -0.13 -0.18 0.46 -0.27 0.12 0.00 10 1 -0.09 -0.18 0.43 -0.08 -0.21 0.42 -0.04 -0.04 0.01 13 14 15 A A A Frequencies -- 1259.3703 1285.9712 1328.6468 Red. masses -- 1.1427 1.3866 1.0873 Frc consts -- 1.0678 1.3510 1.1309 IR Inten -- 0.3140 0.2150 10.9319 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.03 0.02 -0.06 0.02 -0.02 -0.03 0.01 2 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 0.46 0.15 0.04 3 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 0.03 0.46 -0.18 4 6 -0.04 0.01 -0.03 -0.10 0.05 -0.03 -0.03 -0.03 0.00 5 1 0.60 0.28 0.03 0.50 0.29 0.01 0.14 0.04 0.02 6 6 -0.04 -0.01 -0.03 0.10 0.05 0.03 -0.03 0.03 0.00 7 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 0.14 -0.04 0.02 8 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 -0.02 0.03 0.01 9 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 10 1 0.00 0.05 0.02 0.01 -0.08 -0.03 0.03 -0.46 -0.18 16 17 18 A A A Frequencies -- 1350.4861 1778.6527 1789.6587 Red. masses -- 1.2720 8.4038 9.0914 Frc consts -- 1.3669 15.6643 17.1561 IR Inten -- 24.4773 2.3370 0.9420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.24 -0.30 0.07 0.24 0.29 -0.07 2 1 0.43 0.12 0.04 0.11 -0.16 0.10 -0.11 0.18 -0.08 3 1 0.02 0.49 -0.20 -0.20 0.03 -0.08 0.19 0.01 0.02 4 6 -0.08 0.00 -0.02 0.27 0.33 -0.07 -0.37 -0.28 0.05 5 1 0.09 0.06 0.00 -0.23 0.06 -0.10 -0.01 -0.20 0.09 6 6 0.08 0.00 0.02 0.27 -0.33 -0.07 0.37 -0.28 -0.05 7 1 -0.09 0.06 0.00 -0.23 -0.06 -0.10 0.01 -0.20 -0.09 8 6 0.03 -0.06 -0.02 -0.24 0.30 0.07 -0.24 0.29 0.07 9 1 -0.43 0.12 -0.04 0.11 0.16 0.10 0.11 0.18 0.08 10 1 -0.02 0.49 0.20 -0.20 -0.03 -0.08 -0.19 0.01 -0.02 19 20 21 A A A Frequencies -- 2721.5121 2723.5565 2746.5137 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7142 4.7343 4.8128 IR Inten -- 34.1045 0.0547 73.4840 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 -0.04 0.03 -0.02 -0.03 0.02 -0.01 2 1 -0.11 0.38 -0.18 0.11 -0.39 0.18 0.05 -0.21 0.10 3 1 -0.38 -0.02 -0.07 0.42 0.02 0.08 0.29 0.01 0.05 4 6 -0.01 0.02 -0.01 0.00 -0.02 0.01 -0.02 0.04 -0.02 5 1 0.13 -0.33 0.16 -0.12 0.29 -0.14 0.19 -0.50 0.24 6 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 -0.04 -0.02 7 1 0.13 0.33 0.16 0.12 0.29 0.14 0.19 0.50 0.24 8 6 0.04 0.03 0.02 0.04 0.03 0.02 -0.03 -0.02 -0.01 9 1 -0.11 -0.38 -0.18 -0.11 -0.39 -0.18 0.05 0.21 0.10 10 1 -0.39 0.02 -0.07 -0.42 0.02 -0.08 0.29 -0.01 0.05 22 23 24 A A A Frequencies -- 2752.5737 2784.5560 2790.5881 Red. masses -- 1.0854 1.0550 1.0545 Frc consts -- 4.8451 4.8196 4.8380 IR Inten -- 128.6805 141.3695 74.3660 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.03 0.04 -0.01 -0.03 -0.03 0.01 2 1 -0.05 0.20 -0.09 0.15 -0.42 0.21 -0.15 0.43 -0.21 3 1 -0.24 -0.01 -0.04 -0.49 0.01 -0.10 0.49 -0.01 0.10 4 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.20 0.53 -0.26 0.01 -0.04 0.02 0.00 0.02 -0.01 6 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.20 0.53 0.26 0.01 0.04 0.02 0.00 0.02 0.01 8 6 -0.03 -0.02 -0.01 0.03 -0.04 -0.01 0.03 -0.03 -0.01 9 1 0.05 0.20 0.09 0.15 0.42 0.21 0.15 0.43 0.21 10 1 0.24 -0.01 0.04 -0.49 -0.01 -0.10 -0.49 -0.01 -0.10 ------------------- - 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 -- 83.88340 322.58457 390.85150 X 0.99998 0.00000 0.00661 Y 0.00000 1.00000 0.00000 Z -0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03255 0.26850 0.22160 Rotational constants (GHZ): 21.51488 5.59463 4.61746 Zero-point vibrational energy 206186.4 (Joules/Mol) 49.27974 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.15 405.67 620.59 865.74 971.46 (Kelvin) 1317.03 1345.82 1399.95 1494.42 1503.81 1506.24 1635.70 1811.95 1850.22 1911.62 1943.05 2559.08 2574.92 3915.64 3918.59 3951.62 3960.33 4006.35 4015.03 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083449 Thermal correction to Enthalpy= 0.084393 Thermal correction to Gibbs Free Energy= 0.051315 Sum of electronic and zero-point Energies= 0.124985 Sum of electronic and thermal Energies= 0.129901 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097767 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.620 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.588 10.206 7.862 Vibration 1 0.599 1.964 3.942 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249433D-23 -23.603046 -54.348022 Total V=0 0.330529D+13 12.519210 28.826546 Vib (Bot) 0.433840D-35 -35.362670 -81.425557 Vib (Bot) 1 0.264281D+01 0.422067 0.971844 Vib (Bot) 2 0.681181D+00 -0.166738 -0.383928 Vib (Bot) 3 0.403531D+00 -0.394123 -0.907502 Vib (Bot) 4 0.247716D+00 -0.606046 -1.395472 Vib (V=0) 0.574891D+01 0.759586 1.749011 Vib (V=0) 1 0.318970D+01 0.503749 1.159926 Vib (V=0) 2 0.134499D+01 0.128719 0.296386 Vib (V=0) 3 0.114252D+01 0.057865 0.133240 Vib (V=0) 4 0.105800D+01 0.024485 0.056380 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368139D+05 4.566012 10.513631 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005642 -0.000082950 0.000027971 2 1 -0.000011533 0.000016620 -0.000011634 3 1 -0.000016862 0.000011919 -0.000003500 4 6 0.000041102 0.000065225 -0.000009242 5 1 0.000001470 -0.000010667 -0.000001081 6 6 -0.000042267 0.000066096 0.000009868 7 1 -0.000001673 -0.000010814 0.000000613 8 6 0.000010117 -0.000084979 -0.000027266 9 1 0.000010265 0.000016920 0.000011150 10 1 0.000015024 0.000012630 0.000003120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084979 RMS 0.000031715 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066670 RMS 0.000018997 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 0.01926 0.02098 0.02549 0.02714 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10478 Eigenvalues --- 0.10540 0.10952 0.11244 0.13356 0.14015 Eigenvalues --- 0.26893 0.26926 0.27509 0.27645 0.28096 Eigenvalues --- 0.28164 0.42683 0.77738 0.78901 Angle between quadratic step and forces= 67.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028626 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04318 -0.00002 0.00000 -0.00013 -0.00013 2.04305 R2 2.04104 0.00002 0.00000 0.00008 0.00008 2.04113 R3 2.51971 0.00007 0.00000 0.00010 0.00010 2.51982 R4 2.06696 -0.00001 0.00000 -0.00003 -0.00003 2.06692 R5 2.77944 -0.00001 0.00000 -0.00006 -0.00006 2.77938 R6 2.06696 -0.00001 0.00000 -0.00004 -0.00004 2.06692 R7 2.51971 0.00007 0.00000 0.00011 0.00011 2.51982 R8 2.04318 -0.00002 0.00000 -0.00012 -0.00012 2.04305 R9 2.04105 0.00002 0.00000 0.00007 0.00007 2.04113 A1 1.97700 0.00000 0.00000 0.00008 0.00008 1.97708 A2 2.15469 0.00001 0.00000 0.00014 0.00014 2.15483 A3 2.15148 -0.00002 0.00000 -0.00022 -0.00022 2.15126 A4 2.12022 -0.00001 0.00000 -0.00009 -0.00009 2.12013 A5 2.16674 0.00001 0.00000 0.00006 0.00006 2.16680 A6 1.99614 0.00000 0.00000 0.00003 0.00003 1.99617 A7 1.99614 0.00000 0.00000 0.00003 0.00003 1.99617 A8 2.16674 0.00001 0.00000 0.00006 0.00006 2.16680 A9 2.12022 -0.00001 0.00000 -0.00009 -0.00009 2.12013 A10 2.15470 0.00001 0.00000 0.00013 0.00013 2.15483 A11 2.15148 -0.00002 0.00000 -0.00022 -0.00022 2.15126 A12 1.97698 0.00000 0.00000 0.00010 0.00010 1.97708 D1 -3.13189 0.00000 0.00000 -0.00014 -0.00014 -3.13203 D2 -0.00479 0.00000 0.00000 -0.00005 -0.00005 -0.00484 D3 0.00194 0.00000 0.00000 -0.00020 -0.00020 0.00174 D4 3.12904 0.00000 0.00000 -0.00011 -0.00011 3.12893 D5 -2.37671 0.00000 0.00000 -0.00039 -0.00039 -2.37710 D6 0.77844 0.00000 0.00000 -0.00046 -0.00046 0.77798 D7 0.75132 0.00000 0.00000 -0.00030 -0.00030 0.75101 D8 -2.37672 0.00000 0.00000 -0.00038 -0.00038 -2.37710 D9 -0.00479 0.00000 0.00000 -0.00005 -0.00005 -0.00484 D10 3.12905 0.00000 0.00000 -0.00012 -0.00012 3.12893 D11 -3.13190 0.00000 0.00000 -0.00013 -0.00013 -3.13203 D12 0.00194 0.00000 0.00000 -0.00020 -0.00020 0.00174 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000723 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-2.057875D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0812 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0001 ! ! 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 = 0.0001 ! ! R8 R(8,9) 1.0812 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2736 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4544 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2707 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4798 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1451 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3705 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3705 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1451 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4797 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4553 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2708 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2726 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4441 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.2743 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1112 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.281 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.1755 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.6013 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 43.0473 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.176 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -0.2743 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 179.2815 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.4447 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.1112 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RPM6|ZDO|C4H6|SG3415|31-Oct-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.53838,-0.477788,0.102273|H,-1.213055,-1.40427 3,0.55481|H,-2.595722,-0.458277,-0.117288|C,-0.719456,0.543202,-0.1523 51|H,-1.085275,1.470052,-0.603455|C,0.719454,0.543203,0.152349|H,1.085 271,1.470051,0.603461|C,1.538379,-0.477784,-0.102274|H,1.213072,-1.404 275,-0.554809|H,2.595724,-0.458275,0.117295||Version=EM64W-G09RevD.01| State=1-A|HF=0.0464523|RMSD=5.674e-010|RMSF=3.171e-005|ZeroPoint=0.078 5323|Thermal=0.083449|Dipole=0.0000049,0.0560621,0.0000059|DipoleDeriv =-0.5077505,0.0113797,-0.0049922,-0.0562561,-0.3631986,-0.0013164,0.01 49868,0.0098016,-0.411491,0.0822708,-0.0412733,0.0131701,0.0644652,0.2 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EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) 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 Oct 31 15:09:57 2017.