Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5472. 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 20-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\frag-min-ts-p m6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.73419 0.57926 -0.00001 C -0.73419 0.57927 -0.00006 H 1.18493 1.57674 -0.00006 H -1.18491 1.57675 -0.00014 C 1.50564 -0.51064 0.00007 C -1.50564 -0.51064 -0.00001 H 1.12014 -1.52028 -0.00007 H 2.58516 -0.46822 0.0002 H -2.58516 -0.46821 0.00033 H -1.12016 -1.52028 -0.0002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4684 estimate D2E/DX2 ! ! R2 R(1,3) 1.0946 estimate D2E/DX2 ! ! R3 R(1,5) 1.3353 estimate D2E/DX2 ! ! R4 R(2,4) 1.0946 estimate D2E/DX2 ! ! R5 R(2,6) 1.3353 estimate D2E/DX2 ! ! R6 R(5,7) 1.0807 estimate D2E/DX2 ! ! R7 R(5,8) 1.0804 estimate D2E/DX2 ! ! R8 R(6,9) 1.0804 estimate D2E/DX2 ! ! R9 R(6,10) 1.0807 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.3166 estimate D2E/DX2 ! ! A2 A(2,1,5) 125.2913 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.3921 estimate D2E/DX2 ! ! A4 A(1,2,4) 114.3165 estimate D2E/DX2 ! ! A5 A(1,2,6) 125.2913 estimate D2E/DX2 ! ! A6 A(4,2,6) 120.3922 estimate D2E/DX2 ! ! A7 A(1,5,7) 123.8115 estimate D2E/DX2 ! ! A8 A(1,5,8) 123.0408 estimate D2E/DX2 ! ! A9 A(7,5,8) 113.1477 estimate D2E/DX2 ! ! A10 A(2,6,9) 123.0405 estimate D2E/DX2 ! ! A11 A(2,6,10) 123.8114 estimate D2E/DX2 ! ! A12 A(9,6,10) 113.1482 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0008 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9994 estimate D2E/DX2 ! ! D3 D(5,1,2,4) -179.999 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.0008 estimate D2E/DX2 ! ! D5 D(2,1,5,7) 0.0119 estimate D2E/DX2 ! ! D6 D(2,1,5,8) -179.9934 estimate D2E/DX2 ! ! D7 D(3,1,5,7) -179.9879 estimate D2E/DX2 ! ! D8 D(3,1,5,8) 0.0067 estimate D2E/DX2 ! ! D9 D(1,2,6,9) 179.9765 estimate D2E/DX2 ! ! D10 D(1,2,6,10) -0.0176 estimate D2E/DX2 ! ! D11 D(4,2,6,9) -0.0237 estimate D2E/DX2 ! ! D12 D(4,2,6,10) 179.9822 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734194 0.579262 -0.000014 2 6 0 -0.734187 0.579267 -0.000059 3 1 0 1.184927 1.576744 -0.000057 4 1 0 -1.184910 1.576754 -0.000144 5 6 0 1.505635 -0.510642 0.000070 6 6 0 -1.505642 -0.510640 -0.000007 7 1 0 1.120144 -1.520279 -0.000073 8 1 0 2.585158 -0.468222 0.000205 9 1 0 -2.585164 -0.468205 0.000328 10 1 0 -1.120157 -1.520279 -0.000202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468381 0.000000 3 H 1.094591 2.162858 0.000000 4 H 2.162857 1.094591 2.369837 0.000000 5 C 1.335295 2.490924 2.111879 3.405327 0.000000 6 C 2.490934 1.335305 3.405339 2.111890 3.011277 7 H 2.134720 2.801185 3.097700 3.860684 1.080727 8 H 2.126803 3.480701 2.478414 4.288979 1.080356 9 H 3.480708 2.126809 4.288986 2.478421 4.091019 10 H 2.801195 2.134729 3.860694 3.097709 2.813210 6 7 8 9 10 6 C 0.000000 7 H 2.813205 0.000000 8 H 4.091019 1.803632 0.000000 9 H 1.080356 3.851774 5.170322 0.000000 10 H 1.080727 2.240301 3.851776 1.803637 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 0.734194 0.579262 -0.000014 2 6 0 -0.734187 0.579267 -0.000059 3 1 0 1.184927 1.576744 -0.000057 4 1 0 -1.184910 1.576754 -0.000144 5 6 0 1.505635 -0.510642 0.000070 6 6 0 -1.505642 -0.510640 -0.000007 7 1 0 1.120144 -1.520279 -0.000073 8 1 0 2.585158 -0.468222 0.000205 9 1 0 -2.585164 -0.468205 0.000328 10 1 0 -1.120157 -1.520279 -0.000202 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7032437 5.8646725 4.5700891 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.387425982134 1.094647159606 -0.000025737440 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 C2 Shell 2 SP 6 bf 5 - 8 -1.387412042188 1.094656627217 -0.000111115267 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 H3 Shell 3 S 6 bf 9 - 9 2.239186985278 2.979614168379 -0.000108488547 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 H4 Shell 4 S 6 bf 10 - 10 -2.239155603048 2.979632347678 -0.000272800235 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 2.845237840703 -0.964973232828 0.000132810583 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 15 - 18 -2.845250905068 -0.964969377616 -0.000013813268 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 19 - 19 2.116765064906 -2.872910486359 -0.000137458049 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 4.885239871172 -0.884812165270 0.000387092131 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -4.885252047360 -0.884779964044 0.000620530000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -2.116789524433 -2.872910958663 -0.000381742946 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 70.7013592877 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=887849. 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) = 0.469142013566E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03446 -0.94037 -0.80967 -0.67670 -0.62061 Alpha occ. eigenvalues -- -0.55080 -0.52090 -0.45604 -0.43939 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07396 0.16135 0.18990 0.21343 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23271 0.23404 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03446 -0.94037 -0.80967 -0.67670 -0.62061 1 1 C 1S 0.50460 -0.32705 -0.29119 0.30670 -0.01061 2 1PX -0.05708 -0.22296 0.22195 0.16548 0.30701 3 1PY -0.09625 0.10781 -0.24414 0.13910 0.30643 4 1PZ 0.00000 -0.00001 0.00002 0.00000 0.00002 5 2 C 1S 0.50458 0.32708 -0.29119 -0.30670 -0.01061 6 1PX 0.05709 -0.22296 -0.22195 0.16547 -0.30701 7 1PY -0.09625 -0.10781 -0.24414 -0.13909 0.30643 8 1PZ 0.00001 0.00000 0.00001 0.00002 0.00001 9 3 H 1S 0.17940 -0.14405 -0.20643 0.26396 0.26155 10 4 H 1S 0.17939 0.14406 -0.20643 -0.26396 0.26155 11 5 C 1S 0.37192 -0.47543 0.36564 -0.23639 0.05424 12 1PX -0.11230 0.02029 0.09065 -0.13513 0.36362 13 1PY 0.10746 -0.10580 -0.14001 0.32951 0.13853 14 1PZ -0.00001 0.00001 0.00000 -0.00001 0.00004 15 6 C 1S 0.37189 0.47544 0.36564 0.23639 0.05424 16 1PX 0.11230 0.02030 -0.09065 -0.13513 -0.36361 17 1PY 0.10745 0.10580 -0.14001 -0.32951 0.13853 18 1PZ 0.00000 0.00000 0.00001 0.00002 0.00007 19 7 H 1S 0.15109 -0.16813 0.23397 -0.26252 -0.14131 20 8 H 1S 0.12403 -0.21220 0.21789 -0.19468 0.26270 21 9 H 1S 0.12402 0.21220 0.21789 0.19468 0.26269 22 10 H 1S 0.15108 0.16814 0.23397 0.26252 -0.14131 6 7 8 9 10 O O O O O Eigenvalues -- -0.55080 -0.52090 -0.45604 -0.43939 -0.43741 1 1 C 1S 0.01051 -0.04940 0.08354 -0.05113 -0.00051 2 1PX 0.29684 0.01394 -0.00456 0.42191 0.00392 3 1PY -0.31285 0.28817 0.35716 0.14979 0.00137 4 1PZ 0.00005 -0.00002 0.00007 -0.00516 0.55576 5 2 C 1S 0.01052 0.04940 -0.08354 -0.05113 -0.00045 6 1PX -0.29684 0.01393 -0.00454 -0.42191 -0.00394 7 1PY -0.31284 -0.28818 -0.35717 0.14977 0.00151 8 1PZ 0.00004 -0.00005 0.00021 -0.00525 0.55575 9 3 H 1S -0.11681 0.16712 0.31685 0.23574 0.00214 10 4 H 1S -0.11680 -0.16712 -0.31687 0.23572 0.00229 11 5 C 1S -0.01541 -0.04075 -0.03629 0.00190 0.00003 12 1PX -0.11862 0.49601 -0.11070 -0.32815 -0.00307 13 1PY 0.44654 0.03474 -0.39251 -0.12050 -0.00107 14 1PZ 0.00002 0.00006 0.00001 -0.00411 0.43715 15 6 C 1S -0.01541 0.04075 0.03629 0.00190 0.00000 16 1PX 0.11861 0.49602 -0.11072 0.32813 0.00323 17 1PY 0.44654 -0.03473 0.39252 -0.12047 -0.00129 18 1PZ 0.00002 -0.00015 0.00024 -0.00425 0.43713 19 7 H 1S -0.28169 -0.15353 0.28824 0.20858 0.00189 20 8 H 1S -0.08491 0.33751 -0.11959 -0.27502 -0.00253 21 9 H 1S -0.08490 -0.33752 0.11961 -0.27501 -0.00263 22 10 H 1S -0.28169 0.15353 -0.28825 0.20856 0.00205 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01103 0.07396 0.16135 0.18990 1 1 C 1S -0.00003 -0.00002 -0.00002 -0.27639 0.02224 2 1PX 0.00007 0.00005 0.00002 0.58438 -0.01555 3 1PY -0.00004 -0.00002 0.00003 0.02501 0.40269 4 1PZ -0.42472 -0.43715 0.56534 0.00000 -0.00003 5 2 C 1S 0.00002 0.00000 0.00002 0.27639 0.02222 6 1PX -0.00003 -0.00001 0.00004 0.58438 0.01555 7 1PY 0.00006 -0.00003 -0.00004 -0.02502 0.40269 8 1PZ 0.42473 -0.43717 -0.56533 0.00005 -0.00004 9 3 H 1S -0.00002 0.00003 -0.00001 -0.05690 -0.39913 10 4 H 1S 0.00006 0.00004 0.00003 0.05690 -0.39911 11 5 C 1S -0.00001 0.00001 -0.00001 0.01005 0.09271 12 1PX 0.00008 -0.00008 0.00006 0.14125 -0.02294 13 1PY 0.00006 -0.00003 0.00003 0.00649 0.32200 14 1PZ -0.56533 0.55577 -0.42473 0.00005 0.00002 15 6 C 1S -0.00002 -0.00002 -0.00001 -0.01005 0.09272 16 1PX 0.00019 0.00014 0.00012 0.14124 0.02295 17 1PY -0.00010 -0.00005 -0.00005 -0.00649 0.32201 18 1PZ 0.56534 0.55578 0.42472 -0.00010 0.00006 19 7 H 1S -0.00002 -0.00002 0.00003 0.09291 0.24197 20 8 H 1S 0.00001 0.00000 -0.00002 -0.22253 -0.08032 21 9 H 1S -0.00005 0.00004 0.00005 0.22253 -0.08032 22 10 H 1S 0.00006 -0.00002 -0.00004 -0.09291 0.24196 16 17 18 19 20 V V V V V Eigenvalues -- 0.21343 0.21557 0.21592 0.23005 0.23271 1 1 C 1S 0.34765 0.29956 0.25830 -0.01770 -0.04036 2 1PX 0.00576 0.15468 0.16053 -0.03851 0.23899 3 1PY 0.22227 -0.31577 -0.16391 0.14121 0.13304 4 1PZ -0.00003 0.00003 0.00001 0.00000 0.00001 5 2 C 1S -0.34773 -0.30080 0.25678 -0.01767 0.04037 6 1PX 0.00581 0.15546 -0.15980 0.03852 0.23898 7 1PY -0.22225 0.31654 -0.16247 0.14120 -0.13305 8 1PZ 0.00003 -0.00003 -0.00002 -0.00001 -0.00001 9 3 H 1S -0.45298 -0.01940 -0.10174 -0.07554 -0.15814 10 4 H 1S 0.45303 0.01991 -0.10153 -0.07555 0.15814 11 5 C 1S -0.13001 -0.16659 -0.11904 0.42477 -0.19113 12 1PX 0.16600 0.16501 0.44953 0.05208 -0.37576 13 1PY 0.08718 -0.42938 -0.08835 -0.17534 -0.07569 14 1PZ 0.00004 0.00000 0.00007 -0.00001 -0.00005 15 6 C 1S 0.13005 0.16718 -0.11821 0.42478 0.19110 16 1PX 0.16611 0.16714 -0.44870 -0.05211 -0.37575 17 1PY -0.08717 0.42980 -0.08632 -0.17537 0.07570 18 1PZ -0.00006 0.00002 0.00012 0.00002 0.00011 19 7 H 1S 0.26112 -0.21381 0.18213 -0.39234 -0.05596 20 8 H 1S -0.06468 0.00093 -0.33811 -0.32359 0.46041 21 9 H 1S 0.06476 0.00065 -0.33809 -0.32362 -0.46039 22 10 H 1S -0.26118 0.21292 0.18309 -0.39236 0.05597 21 22 V V Eigenvalues -- 0.23404 0.24474 1 1 C 1S -0.30106 -0.02293 2 1PX -0.24436 0.00015 3 1PY -0.09051 -0.30123 4 1PZ -0.00001 0.00001 5 2 C 1S -0.30103 0.02294 6 1PX 0.24435 0.00014 7 1PY -0.09052 0.30122 8 1PZ 0.00000 -0.00001 9 3 H 1S 0.33505 0.21772 10 4 H 1S 0.33503 -0.21773 11 5 C 1S 0.14734 -0.36569 12 1PX 0.14231 0.08211 13 1PY 0.30609 0.16441 14 1PZ 0.00003 0.00003 15 6 C 1S 0.14734 0.36567 16 1PX -0.14233 0.08211 17 1PY 0.30606 -0.16442 18 1PZ 0.00006 -0.00002 19 7 H 1S 0.18379 0.41312 20 8 H 1S -0.24453 0.15222 21 9 H 1S -0.24455 -0.15220 22 10 H 1S 0.18377 -0.41312 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10539 2 1PX 0.01492 0.98044 3 1PY 0.06265 0.03418 1.04932 4 1PZ 0.00000 0.00000 0.00001 0.97857 5 2 C 1S 0.26357 -0.47550 -0.02936 -0.00003 1.10539 6 1PX 0.47550 -0.67121 -0.02869 -0.00005 -0.01492 7 1PY -0.02936 0.02870 0.08299 0.00001 0.06265 8 1PZ -0.00001 0.00002 0.00001 0.25700 0.00001 9 3 H 1S 0.56172 0.33143 0.73529 0.00000 -0.02342 10 4 H 1S -0.02342 0.02470 0.00522 0.00000 0.56172 11 5 C 1S 0.32467 0.27858 -0.42436 0.00005 -0.00325 12 1PX -0.30644 -0.10994 0.34969 -0.00014 0.02089 13 1PY 0.41106 0.33483 -0.37443 0.00000 0.00644 14 1PZ -0.00002 -0.00009 0.00007 0.96616 0.00000 15 6 C 1S -0.00325 0.01264 0.01100 0.00000 0.32467 16 1PX -0.02089 0.03207 -0.00253 0.00001 0.30645 17 1PY 0.00644 0.01330 0.00860 0.00000 0.41106 18 1PZ 0.00000 -0.00001 -0.00001 0.00570 -0.00001 19 7 H 1S 0.00424 -0.01018 0.01693 -0.00001 -0.02033 20 8 H 1S -0.01490 0.00206 0.01065 0.00000 0.05298 21 9 H 1S 0.05298 -0.07933 -0.00772 -0.00001 -0.01490 22 10 H 1S -0.02033 0.02743 0.00067 0.00001 0.00424 6 7 8 9 10 6 1PX 0.98044 7 1PY -0.03418 1.04932 8 1PZ -0.00001 0.00001 0.97857 9 3 H 1S -0.02470 0.00522 0.00001 0.86234 10 4 H 1S -0.33143 0.73529 -0.00001 -0.01267 0.86234 11 5 C 1S -0.01264 0.01100 0.00000 -0.00909 0.03978 12 1PX 0.03207 0.00253 0.00000 0.00393 -0.03297 13 1PY -0.01330 0.00860 0.00000 -0.02500 0.04040 14 1PZ 0.00001 0.00000 0.00570 -0.00001 -0.00002 15 6 C 1S -0.27858 -0.42435 0.00000 0.03978 -0.00909 16 1PX -0.10995 -0.34970 0.00021 0.03297 -0.00393 17 1PY -0.33484 -0.37443 -0.00005 0.04040 -0.02500 18 1PZ 0.00004 0.00006 0.96616 -0.00001 -0.00001 19 7 H 1S -0.02743 0.00067 0.00001 0.08904 0.00664 20 8 H 1S 0.07933 -0.00772 -0.00001 -0.02249 -0.01326 21 9 H 1S -0.00206 0.01065 0.00002 -0.01326 -0.02249 22 10 H 1S 0.01018 0.01693 -0.00001 0.00664 0.08904 11 12 13 14 15 11 5 C 1S 1.12017 12 1PX 0.03681 1.10352 13 1PY -0.05118 0.05239 1.07860 14 1PZ 0.00001 0.00001 0.00000 1.02143 15 6 C 1S -0.01941 0.01241 0.00788 0.00001 1.12018 16 1PX -0.01241 0.00432 0.00364 -0.00006 -0.03681 17 1PY 0.00788 -0.00364 -0.02159 0.00002 -0.05118 18 1PZ 0.00000 0.00004 0.00001 -0.25700 -0.00001 19 7 H 1S 0.55320 -0.31636 -0.74841 -0.00008 0.00204 20 8 H 1S 0.55665 0.80864 0.06281 0.00009 0.00667 21 9 H 1S 0.00667 -0.00198 -0.00507 0.00000 0.55665 22 10 H 1S 0.00204 -0.01234 0.00034 0.00000 0.55321 16 17 18 19 20 16 1PX 1.10352 17 1PY -0.05239 1.07860 18 1PZ -0.00001 0.00000 1.02143 19 7 H 1S 0.01234 0.00034 0.00000 0.84847 20 8 H 1S 0.00198 -0.00507 0.00000 -0.00072 0.85173 21 9 H 1S -0.80864 0.06282 0.00019 -0.00269 0.00713 22 10 H 1S 0.31636 -0.74841 -0.00011 0.03310 -0.00269 21 22 21 9 H 1S 0.85173 22 10 H 1S -0.00072 0.84847 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10539 2 1PX 0.00000 0.98044 3 1PY 0.00000 0.00000 1.04932 4 1PZ 0.00000 0.00000 0.00000 0.97857 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10539 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98044 7 1PY 0.00000 1.04932 8 1PZ 0.00000 0.00000 0.97857 9 3 H 1S 0.00000 0.00000 0.00000 0.86234 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86234 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.12017 12 1PX 0.00000 1.10352 13 1PY 0.00000 0.00000 1.07860 14 1PZ 0.00000 0.00000 0.00000 1.02143 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.12018 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.10352 17 1PY 0.00000 1.07860 18 1PZ 0.00000 0.00000 1.02143 19 7 H 1S 0.00000 0.00000 0.00000 0.84847 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85173 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 0.85173 22 10 H 1S 0.00000 0.84847 Gross orbital populations: 1 1 1 C 1S 1.10539 2 1PX 0.98044 3 1PY 1.04932 4 1PZ 0.97857 5 2 C 1S 1.10539 6 1PX 0.98044 7 1PY 1.04932 8 1PZ 0.97857 9 3 H 1S 0.86234 10 4 H 1S 0.86234 11 5 C 1S 1.12017 12 1PX 1.10352 13 1PY 1.07860 14 1PZ 1.02143 15 6 C 1S 1.12018 16 1PX 1.10352 17 1PY 1.07860 18 1PZ 1.02143 19 7 H 1S 0.84847 20 8 H 1S 0.85173 21 9 H 1S 0.85173 22 10 H 1S 0.84847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113716 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113716 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862343 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862344 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.323734 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.323733 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.848473 0.000000 0.000000 0.000000 8 H 0.000000 0.851734 0.000000 0.000000 9 H 0.000000 0.000000 0.851734 0.000000 10 H 0.000000 0.000000 0.000000 0.848473 Mulliken charges: 1 1 C -0.113716 2 C -0.113716 3 H 0.137657 4 H 0.137656 5 C -0.323734 6 C -0.323733 7 H 0.151527 8 H 0.148266 9 H 0.148266 10 H 0.151527 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023940 2 C 0.023940 5 C -0.023941 6 C -0.023940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0726 Z= 0.0000 Tot= 0.0726 N-N= 7.070135928771D+01 E-N=-1.145177331853D+02 KE=-1.311511554492D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034460 -1.014459 2 O -0.940369 -0.918029 3 O -0.809667 -0.795592 4 O -0.676696 -0.666240 5 O -0.620612 -0.584019 6 O -0.550804 -0.482129 7 O -0.520896 -0.489642 8 O -0.456037 -0.443498 9 O -0.439387 -0.426604 10 O -0.437409 -0.402450 11 O -0.351684 -0.334897 12 V 0.011034 -0.246704 13 V 0.073955 -0.204911 14 V 0.161352 -0.165062 15 V 0.189897 -0.192028 16 V 0.213426 -0.227111 17 V 0.215571 -0.130155 18 V 0.215920 -0.165475 19 V 0.230046 -0.221619 20 V 0.232715 -0.178900 21 V 0.234038 -0.179237 22 V 0.244738 -0.191798 Total kinetic energy from orbitals=-1.311511554492D+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 -0.000032922 -0.000000044 -0.000007806 2 6 0.000024796 -0.000010359 -0.000004362 3 1 0.000006917 -0.000000646 0.000004522 4 1 -0.000007297 -0.000001727 0.000007706 5 6 -0.000006830 0.000009474 -0.000006917 6 6 0.000014869 0.000021370 0.000006612 7 1 0.000007648 -0.000002989 0.000006032 8 1 0.000001151 -0.000006335 -0.000000638 9 1 -0.000000518 -0.000006507 -0.000010786 10 1 -0.000007815 -0.000002238 0.000005638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032922 RMS 0.000010612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024036 RMS 0.000006910 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 --- 0.01184 0.02113 0.02113 0.02945 0.02945 Eigenvalues --- 0.02945 0.02945 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34287 0.34287 0.35907 0.35907 0.35935 Eigenvalues --- 0.35951 0.35951 0.58270 0.58272 RFO step: Lambda=-1.44871378D-08 EMin= 1.18420565D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010171 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 2.77484 -0.00002 0.00000 -0.00007 -0.00007 2.77477 R2 2.06848 0.00000 0.00000 0.00001 0.00001 2.06848 R3 2.52334 0.00000 0.00000 0.00000 0.00000 2.52334 R4 2.06848 0.00000 0.00000 0.00000 0.00000 2.06848 R5 2.52336 -0.00001 0.00000 -0.00002 -0.00002 2.52334 R6 2.04228 0.00000 0.00000 0.00000 0.00000 2.04228 R7 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R8 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R9 2.04228 0.00000 0.00000 0.00000 0.00000 2.04228 A1 1.99520 0.00001 0.00000 0.00004 0.00004 1.99524 A2 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 A3 2.10124 -0.00001 0.00000 -0.00004 -0.00004 2.10119 A4 1.99520 0.00001 0.00000 0.00005 0.00005 1.99525 A5 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 A6 2.10124 -0.00001 0.00000 -0.00005 -0.00005 2.10119 A7 2.16092 0.00001 0.00000 0.00004 0.00004 2.16096 A8 2.14747 0.00000 0.00000 0.00002 0.00002 2.14749 A9 1.97480 -0.00001 0.00000 -0.00006 -0.00006 1.97474 A10 2.14746 0.00000 0.00000 0.00002 0.00002 2.14748 A11 2.16092 0.00001 0.00000 0.00004 0.00004 2.16096 A12 1.97481 -0.00001 0.00000 -0.00006 -0.00006 1.97475 D1 0.00001 0.00000 0.00000 0.00003 0.00003 0.00005 D2 -3.14158 0.00000 0.00000 0.00003 0.00003 -3.14155 D3 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D4 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D5 0.00021 0.00000 0.00000 -0.00014 -0.00014 0.00006 D6 -3.14148 0.00000 0.00000 0.00001 0.00001 -3.14147 D7 -3.14138 -0.00001 0.00000 -0.00020 -0.00020 -3.14158 D8 0.00012 0.00000 0.00000 -0.00005 -0.00005 0.00007 D9 3.14118 0.00001 0.00000 0.00032 0.00032 3.14150 D10 -0.00031 0.00000 0.00000 0.00017 0.00017 -0.00014 D11 -0.00041 0.00001 0.00000 0.00031 0.00031 -0.00010 D12 3.14128 0.00000 0.00000 0.00016 0.00016 3.14144 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000397 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-7.243570D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4684 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3353 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3353 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0807 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0804 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0804 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3166 -DE/DX = 0.0 ! ! A2 A(2,1,5) 125.2913 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.3921 -DE/DX = 0.0 ! ! A4 A(1,2,4) 114.3165 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.2913 -DE/DX = 0.0 ! ! A6 A(4,2,6) 120.3922 -DE/DX = 0.0 ! ! A7 A(1,5,7) 123.8115 -DE/DX = 0.0 ! ! A8 A(1,5,8) 123.0408 -DE/DX = 0.0 ! ! A9 A(7,5,8) 113.1477 -DE/DX = 0.0 ! ! A10 A(2,6,9) 123.0405 -DE/DX = 0.0 ! ! A11 A(2,6,10) 123.8114 -DE/DX = 0.0 ! ! A12 A(9,6,10) 113.1482 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0008 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.9994 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 180.001 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0008 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) 0.0119 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) -179.9934 -DE/DX = 0.0 ! ! D7 D(3,1,5,7) -179.9879 -DE/DX = 0.0 ! ! D8 D(3,1,5,8) 0.0067 -DE/DX = 0.0 ! ! D9 D(1,2,6,9) 179.9765 -DE/DX = 0.0 ! ! D10 D(1,2,6,10) -0.0176 -DE/DX = 0.0 ! ! D11 D(4,2,6,9) -0.0237 -DE/DX = 0.0 ! ! D12 D(4,2,6,10) 179.9822 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734194 0.579262 -0.000014 2 6 0 -0.734187 0.579267 -0.000059 3 1 0 1.184927 1.576744 -0.000057 4 1 0 -1.184910 1.576754 -0.000144 5 6 0 1.505635 -0.510642 0.000070 6 6 0 -1.505642 -0.510640 -0.000007 7 1 0 1.120144 -1.520279 -0.000073 8 1 0 2.585158 -0.468222 0.000205 9 1 0 -2.585164 -0.468205 0.000328 10 1 0 -1.120157 -1.520279 -0.000202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468381 0.000000 3 H 1.094591 2.162858 0.000000 4 H 2.162857 1.094591 2.369837 0.000000 5 C 1.335295 2.490924 2.111879 3.405327 0.000000 6 C 2.490934 1.335305 3.405339 2.111890 3.011277 7 H 2.134720 2.801185 3.097700 3.860684 1.080727 8 H 2.126803 3.480701 2.478414 4.288979 1.080356 9 H 3.480708 2.126809 4.288986 2.478421 4.091019 10 H 2.801195 2.134729 3.860694 3.097709 2.813210 6 7 8 9 10 6 C 0.000000 7 H 2.813205 0.000000 8 H 4.091019 1.803632 0.000000 9 H 1.080356 3.851774 5.170322 0.000000 10 H 1.080727 2.240301 3.851776 1.803637 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 0.734194 0.579262 -0.000014 2 6 0 -0.734187 0.579267 -0.000059 3 1 0 1.184927 1.576744 -0.000057 4 1 0 -1.184910 1.576754 -0.000144 5 6 0 1.505635 -0.510642 0.000070 6 6 0 -1.505642 -0.510640 -0.000007 7 1 0 1.120144 -1.520279 -0.000073 8 1 0 2.585158 -0.468222 0.000205 9 1 0 -2.585164 -0.468205 0.000328 10 1 0 -1.120157 -1.520279 -0.000202 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7032437 5.8646725 4.5700891 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RPM6|ZDO|C4H6|VH14|20-Mar-2017|0|| # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int||Title Card Required||0,1|C,0.73419421,0.57926233,-0.00001362|C,-0 .73418683,0.57926734,-0.0000588|H,1.18492672,1.57674391,-0.00005741|H, -1.18491011,1.57675353,-0.00014436|C,1.50563502,-0.51064184,0.00007028 |C,-1.50564193,-0.5106398,-0.00000731|H,1.12014383,-1.52027875,-0.0000 7274|H,2.5851576,-0.46822243,0.00020484|H,-2.58516404,-0.46820539,0.00 032837|H,-1.12015677,-1.520279,-0.00020201||Version=EM64W-G09RevD.01|S tate=1-A|HF=0.0469142|RMSD=3.944e-009|RMSF=1.061e-005|Dipole=0.0000019 ,0.0285498,-0.0000166|PG=C01 [X(C4H6)]||@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 20 14:56:00 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: "\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\frag-min-ts-pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.73419421,0.57926233,-0.00001362 C,0,-0.73418683,0.57926734,-0.0000588 H,0,1.18492672,1.57674391,-0.00005741 H,0,-1.18491011,1.57675353,-0.00014436 C,0,1.50563502,-0.51064184,0.00007028 C,0,-1.50564193,-0.5106398,-0.00000731 H,0,1.12014383,-1.52027875,-0.00007274 H,0,2.5851576,-0.46822243,0.00020484 H,0,-2.58516404,-0.46820539,0.00032837 H,0,-1.12015677,-1.520279,-0.00020201 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4684 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0946 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3353 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0946 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.3353 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0807 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0804 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.0804 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3166 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 125.2913 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.3921 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 114.3165 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 125.2913 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 120.3922 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 123.8115 calculate D2E/DX2 analytically ! ! A8 A(1,5,8) 123.0408 calculate D2E/DX2 analytically ! ! A9 A(7,5,8) 113.1477 calculate D2E/DX2 analytically ! ! A10 A(2,6,9) 123.0405 calculate D2E/DX2 analytically ! ! A11 A(2,6,10) 123.8114 calculate D2E/DX2 analytically ! ! A12 A(9,6,10) 113.1482 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0008 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -179.9994 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) -179.999 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0008 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,7) 0.0119 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,8) -179.9934 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,7) -179.9879 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,8) 0.0067 calculate D2E/DX2 analytically ! ! D9 D(1,2,6,9) 179.9765 calculate D2E/DX2 analytically ! ! D10 D(1,2,6,10) -0.0176 calculate D2E/DX2 analytically ! ! D11 D(4,2,6,9) -0.0237 calculate D2E/DX2 analytically ! ! D12 D(4,2,6,10) 179.9822 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734194 0.579262 -0.000014 2 6 0 -0.734187 0.579267 -0.000059 3 1 0 1.184927 1.576744 -0.000057 4 1 0 -1.184910 1.576754 -0.000144 5 6 0 1.505635 -0.510642 0.000070 6 6 0 -1.505642 -0.510640 -0.000007 7 1 0 1.120144 -1.520279 -0.000073 8 1 0 2.585158 -0.468222 0.000205 9 1 0 -2.585164 -0.468205 0.000328 10 1 0 -1.120157 -1.520279 -0.000202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468381 0.000000 3 H 1.094591 2.162858 0.000000 4 H 2.162857 1.094591 2.369837 0.000000 5 C 1.335295 2.490924 2.111879 3.405327 0.000000 6 C 2.490934 1.335305 3.405339 2.111890 3.011277 7 H 2.134720 2.801185 3.097700 3.860684 1.080727 8 H 2.126803 3.480701 2.478414 4.288979 1.080356 9 H 3.480708 2.126809 4.288986 2.478421 4.091019 10 H 2.801195 2.134729 3.860694 3.097709 2.813210 6 7 8 9 10 6 C 0.000000 7 H 2.813205 0.000000 8 H 4.091019 1.803632 0.000000 9 H 1.080356 3.851774 5.170322 0.000000 10 H 1.080727 2.240301 3.851776 1.803637 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 0.734194 0.579262 -0.000014 2 6 0 -0.734187 0.579267 -0.000059 3 1 0 1.184927 1.576744 -0.000057 4 1 0 -1.184910 1.576754 -0.000144 5 6 0 1.505635 -0.510642 0.000070 6 6 0 -1.505642 -0.510640 -0.000007 7 1 0 1.120144 -1.520279 -0.000073 8 1 0 2.585158 -0.468222 0.000205 9 1 0 -2.585164 -0.468205 0.000328 10 1 0 -1.120157 -1.520279 -0.000202 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7032437 5.8646725 4.5700891 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.387425982134 1.094647159606 -0.000025737440 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 C2 Shell 2 SP 6 bf 5 - 8 -1.387412042188 1.094656627217 -0.000111115267 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 H3 Shell 3 S 6 bf 9 - 9 2.239186985278 2.979614168379 -0.000108488547 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 H4 Shell 4 S 6 bf 10 - 10 -2.239155603048 2.979632347678 -0.000272800235 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 2.845237840703 -0.964973232828 0.000132810583 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 15 - 18 -2.845250905068 -0.964969377616 -0.000013813268 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 19 - 19 2.116765064906 -2.872910486359 -0.000137458049 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 4.885239871172 -0.884812165270 0.000387092131 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -4.885252047360 -0.884779964044 0.000620530000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -2.116789524433 -2.872910958663 -0.000381742946 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 70.7013592877 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: "\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\frag-min-ts-pm6.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=887849. 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) = 0.469142013563E-01 A.U. after 2 cycles NFock= 1 Conv=0.66D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.80D-01 Max=3.51D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.52D-02 Max=2.54D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.70D-03 Max=3.24D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.27D-04 Max=3.80D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.46D-05 Max=2.93D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=9.07D-06 Max=3.29D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=7.41D-07 Max=3.23D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 8 RMS=7.70D-08 Max=3.32D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=7.20D-09 Max=3.25D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 32.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03446 -0.94037 -0.80967 -0.67670 -0.62061 Alpha occ. eigenvalues -- -0.55080 -0.52090 -0.45604 -0.43939 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07396 0.16135 0.18990 0.21343 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23271 0.23404 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03446 -0.94037 -0.80967 -0.67670 -0.62061 1 1 C 1S 0.50460 -0.32705 -0.29119 0.30670 -0.01061 2 1PX -0.05708 -0.22296 0.22195 0.16548 0.30701 3 1PY -0.09625 0.10781 -0.24414 0.13910 0.30643 4 1PZ 0.00000 -0.00001 0.00002 0.00000 0.00002 5 2 C 1S 0.50458 0.32708 -0.29119 -0.30670 -0.01061 6 1PX 0.05709 -0.22296 -0.22195 0.16547 -0.30701 7 1PY -0.09625 -0.10781 -0.24414 -0.13909 0.30643 8 1PZ 0.00001 0.00000 0.00001 0.00002 0.00001 9 3 H 1S 0.17940 -0.14405 -0.20643 0.26396 0.26155 10 4 H 1S 0.17939 0.14406 -0.20643 -0.26396 0.26155 11 5 C 1S 0.37192 -0.47543 0.36564 -0.23639 0.05424 12 1PX -0.11230 0.02029 0.09065 -0.13513 0.36362 13 1PY 0.10746 -0.10580 -0.14001 0.32951 0.13853 14 1PZ -0.00001 0.00001 0.00000 -0.00001 0.00004 15 6 C 1S 0.37189 0.47544 0.36564 0.23639 0.05424 16 1PX 0.11230 0.02030 -0.09065 -0.13513 -0.36361 17 1PY 0.10745 0.10580 -0.14001 -0.32951 0.13853 18 1PZ 0.00000 0.00000 0.00001 0.00002 0.00007 19 7 H 1S 0.15109 -0.16813 0.23397 -0.26252 -0.14131 20 8 H 1S 0.12403 -0.21220 0.21789 -0.19468 0.26270 21 9 H 1S 0.12402 0.21220 0.21789 0.19468 0.26269 22 10 H 1S 0.15108 0.16814 0.23397 0.26252 -0.14131 6 7 8 9 10 O O O O O Eigenvalues -- -0.55080 -0.52090 -0.45604 -0.43939 -0.43741 1 1 C 1S 0.01051 -0.04940 0.08354 -0.05113 -0.00051 2 1PX 0.29684 0.01394 -0.00456 0.42191 0.00392 3 1PY -0.31285 0.28817 0.35716 0.14979 0.00137 4 1PZ 0.00005 -0.00002 0.00007 -0.00516 0.55576 5 2 C 1S 0.01052 0.04940 -0.08354 -0.05113 -0.00045 6 1PX -0.29684 0.01393 -0.00454 -0.42191 -0.00394 7 1PY -0.31284 -0.28818 -0.35717 0.14977 0.00151 8 1PZ 0.00004 -0.00005 0.00021 -0.00525 0.55575 9 3 H 1S -0.11681 0.16712 0.31685 0.23574 0.00214 10 4 H 1S -0.11680 -0.16712 -0.31687 0.23572 0.00229 11 5 C 1S -0.01541 -0.04075 -0.03629 0.00190 0.00003 12 1PX -0.11862 0.49601 -0.11070 -0.32815 -0.00307 13 1PY 0.44654 0.03474 -0.39251 -0.12050 -0.00107 14 1PZ 0.00002 0.00006 0.00001 -0.00411 0.43715 15 6 C 1S -0.01541 0.04075 0.03629 0.00190 0.00000 16 1PX 0.11861 0.49602 -0.11072 0.32813 0.00323 17 1PY 0.44654 -0.03473 0.39252 -0.12047 -0.00129 18 1PZ 0.00002 -0.00015 0.00024 -0.00425 0.43713 19 7 H 1S -0.28169 -0.15353 0.28824 0.20858 0.00189 20 8 H 1S -0.08491 0.33751 -0.11959 -0.27502 -0.00253 21 9 H 1S -0.08490 -0.33752 0.11961 -0.27501 -0.00263 22 10 H 1S -0.28169 0.15353 -0.28825 0.20856 0.00205 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01103 0.07396 0.16135 0.18990 1 1 C 1S -0.00003 -0.00002 -0.00002 -0.27639 0.02224 2 1PX 0.00007 0.00005 0.00002 0.58438 -0.01555 3 1PY -0.00004 -0.00002 0.00003 0.02501 0.40269 4 1PZ -0.42472 -0.43715 0.56534 0.00000 -0.00003 5 2 C 1S 0.00002 0.00000 0.00002 0.27639 0.02222 6 1PX -0.00003 -0.00001 0.00004 0.58438 0.01555 7 1PY 0.00006 -0.00003 -0.00004 -0.02502 0.40269 8 1PZ 0.42473 -0.43717 -0.56533 0.00005 -0.00004 9 3 H 1S -0.00002 0.00003 -0.00001 -0.05690 -0.39913 10 4 H 1S 0.00006 0.00004 0.00003 0.05690 -0.39911 11 5 C 1S -0.00001 0.00001 -0.00001 0.01005 0.09271 12 1PX 0.00008 -0.00008 0.00006 0.14125 -0.02294 13 1PY 0.00006 -0.00003 0.00003 0.00649 0.32200 14 1PZ -0.56533 0.55577 -0.42473 0.00005 0.00002 15 6 C 1S -0.00002 -0.00002 -0.00001 -0.01005 0.09272 16 1PX 0.00019 0.00014 0.00012 0.14124 0.02295 17 1PY -0.00010 -0.00005 -0.00005 -0.00649 0.32201 18 1PZ 0.56534 0.55578 0.42472 -0.00010 0.00006 19 7 H 1S -0.00002 -0.00002 0.00003 0.09291 0.24197 20 8 H 1S 0.00001 0.00000 -0.00002 -0.22253 -0.08032 21 9 H 1S -0.00005 0.00004 0.00005 0.22253 -0.08032 22 10 H 1S 0.00006 -0.00002 -0.00004 -0.09291 0.24196 16 17 18 19 20 V V V V V Eigenvalues -- 0.21343 0.21557 0.21592 0.23005 0.23271 1 1 C 1S 0.34765 0.29956 0.25830 -0.01770 -0.04036 2 1PX 0.00576 0.15468 0.16053 -0.03851 0.23899 3 1PY 0.22227 -0.31577 -0.16391 0.14121 0.13304 4 1PZ -0.00003 0.00003 0.00001 0.00000 0.00001 5 2 C 1S -0.34773 -0.30080 0.25678 -0.01767 0.04037 6 1PX 0.00581 0.15546 -0.15980 0.03852 0.23898 7 1PY -0.22225 0.31654 -0.16247 0.14120 -0.13305 8 1PZ 0.00003 -0.00003 -0.00002 -0.00001 -0.00001 9 3 H 1S -0.45298 -0.01940 -0.10174 -0.07554 -0.15814 10 4 H 1S 0.45303 0.01991 -0.10153 -0.07555 0.15814 11 5 C 1S -0.13001 -0.16659 -0.11904 0.42477 -0.19113 12 1PX 0.16600 0.16501 0.44953 0.05208 -0.37576 13 1PY 0.08718 -0.42938 -0.08835 -0.17534 -0.07569 14 1PZ 0.00004 0.00000 0.00007 -0.00001 -0.00005 15 6 C 1S 0.13005 0.16718 -0.11821 0.42478 0.19110 16 1PX 0.16611 0.16714 -0.44870 -0.05211 -0.37575 17 1PY -0.08717 0.42980 -0.08632 -0.17537 0.07570 18 1PZ -0.00006 0.00002 0.00012 0.00002 0.00011 19 7 H 1S 0.26112 -0.21381 0.18213 -0.39234 -0.05596 20 8 H 1S -0.06468 0.00093 -0.33811 -0.32359 0.46041 21 9 H 1S 0.06476 0.00065 -0.33809 -0.32362 -0.46039 22 10 H 1S -0.26118 0.21292 0.18309 -0.39236 0.05597 21 22 V V Eigenvalues -- 0.23404 0.24474 1 1 C 1S -0.30106 -0.02293 2 1PX -0.24436 0.00015 3 1PY -0.09051 -0.30123 4 1PZ -0.00001 0.00001 5 2 C 1S -0.30103 0.02294 6 1PX 0.24435 0.00014 7 1PY -0.09052 0.30122 8 1PZ 0.00000 -0.00001 9 3 H 1S 0.33505 0.21772 10 4 H 1S 0.33503 -0.21773 11 5 C 1S 0.14734 -0.36569 12 1PX 0.14231 0.08211 13 1PY 0.30609 0.16441 14 1PZ 0.00003 0.00003 15 6 C 1S 0.14734 0.36567 16 1PX -0.14233 0.08211 17 1PY 0.30606 -0.16442 18 1PZ 0.00006 -0.00002 19 7 H 1S 0.18379 0.41312 20 8 H 1S -0.24453 0.15222 21 9 H 1S -0.24455 -0.15220 22 10 H 1S 0.18377 -0.41312 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10539 2 1PX 0.01492 0.98044 3 1PY 0.06265 0.03418 1.04932 4 1PZ 0.00000 0.00000 0.00001 0.97857 5 2 C 1S 0.26357 -0.47550 -0.02936 -0.00003 1.10539 6 1PX 0.47550 -0.67121 -0.02869 -0.00005 -0.01492 7 1PY -0.02936 0.02870 0.08299 0.00001 0.06265 8 1PZ -0.00001 0.00002 0.00001 0.25700 0.00001 9 3 H 1S 0.56172 0.33143 0.73529 0.00000 -0.02342 10 4 H 1S -0.02342 0.02470 0.00522 0.00000 0.56172 11 5 C 1S 0.32467 0.27858 -0.42436 0.00005 -0.00325 12 1PX -0.30644 -0.10994 0.34969 -0.00014 0.02089 13 1PY 0.41106 0.33483 -0.37443 0.00000 0.00644 14 1PZ -0.00002 -0.00009 0.00007 0.96616 0.00000 15 6 C 1S -0.00325 0.01264 0.01100 0.00000 0.32467 16 1PX -0.02089 0.03207 -0.00253 0.00001 0.30645 17 1PY 0.00644 0.01330 0.00860 0.00000 0.41106 18 1PZ 0.00000 -0.00001 -0.00001 0.00570 -0.00001 19 7 H 1S 0.00424 -0.01018 0.01693 -0.00001 -0.02033 20 8 H 1S -0.01490 0.00206 0.01065 0.00000 0.05298 21 9 H 1S 0.05298 -0.07933 -0.00772 -0.00001 -0.01490 22 10 H 1S -0.02033 0.02743 0.00067 0.00001 0.00424 6 7 8 9 10 6 1PX 0.98044 7 1PY -0.03418 1.04932 8 1PZ -0.00001 0.00001 0.97857 9 3 H 1S -0.02470 0.00522 0.00001 0.86234 10 4 H 1S -0.33143 0.73529 -0.00001 -0.01267 0.86234 11 5 C 1S -0.01264 0.01100 0.00000 -0.00909 0.03978 12 1PX 0.03207 0.00253 0.00000 0.00393 -0.03297 13 1PY -0.01330 0.00860 0.00000 -0.02500 0.04040 14 1PZ 0.00001 0.00000 0.00570 -0.00001 -0.00002 15 6 C 1S -0.27858 -0.42435 0.00000 0.03978 -0.00909 16 1PX -0.10995 -0.34970 0.00021 0.03297 -0.00393 17 1PY -0.33484 -0.37443 -0.00005 0.04040 -0.02500 18 1PZ 0.00004 0.00006 0.96616 -0.00001 -0.00001 19 7 H 1S -0.02743 0.00067 0.00001 0.08904 0.00664 20 8 H 1S 0.07933 -0.00772 -0.00001 -0.02249 -0.01326 21 9 H 1S -0.00206 0.01065 0.00002 -0.01326 -0.02249 22 10 H 1S 0.01018 0.01693 -0.00001 0.00664 0.08904 11 12 13 14 15 11 5 C 1S 1.12017 12 1PX 0.03681 1.10352 13 1PY -0.05118 0.05239 1.07860 14 1PZ 0.00001 0.00001 0.00000 1.02143 15 6 C 1S -0.01941 0.01241 0.00788 0.00001 1.12018 16 1PX -0.01241 0.00432 0.00364 -0.00006 -0.03681 17 1PY 0.00788 -0.00364 -0.02159 0.00002 -0.05118 18 1PZ 0.00000 0.00004 0.00001 -0.25700 -0.00001 19 7 H 1S 0.55320 -0.31636 -0.74841 -0.00008 0.00204 20 8 H 1S 0.55665 0.80864 0.06281 0.00009 0.00667 21 9 H 1S 0.00667 -0.00198 -0.00507 0.00000 0.55665 22 10 H 1S 0.00204 -0.01234 0.00034 0.00000 0.55321 16 17 18 19 20 16 1PX 1.10352 17 1PY -0.05239 1.07860 18 1PZ -0.00001 0.00000 1.02143 19 7 H 1S 0.01234 0.00034 0.00000 0.84847 20 8 H 1S 0.00198 -0.00507 0.00000 -0.00072 0.85173 21 9 H 1S -0.80864 0.06282 0.00019 -0.00269 0.00713 22 10 H 1S 0.31636 -0.74841 -0.00011 0.03310 -0.00269 21 22 21 9 H 1S 0.85173 22 10 H 1S -0.00072 0.84847 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10539 2 1PX 0.00000 0.98044 3 1PY 0.00000 0.00000 1.04932 4 1PZ 0.00000 0.00000 0.00000 0.97857 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10539 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98044 7 1PY 0.00000 1.04932 8 1PZ 0.00000 0.00000 0.97857 9 3 H 1S 0.00000 0.00000 0.00000 0.86234 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86234 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.12017 12 1PX 0.00000 1.10352 13 1PY 0.00000 0.00000 1.07860 14 1PZ 0.00000 0.00000 0.00000 1.02143 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.12018 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.10352 17 1PY 0.00000 1.07860 18 1PZ 0.00000 0.00000 1.02143 19 7 H 1S 0.00000 0.00000 0.00000 0.84847 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85173 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 0.85173 22 10 H 1S 0.00000 0.84847 Gross orbital populations: 1 1 1 C 1S 1.10539 2 1PX 0.98044 3 1PY 1.04932 4 1PZ 0.97857 5 2 C 1S 1.10539 6 1PX 0.98044 7 1PY 1.04932 8 1PZ 0.97857 9 3 H 1S 0.86234 10 4 H 1S 0.86234 11 5 C 1S 1.12017 12 1PX 1.10352 13 1PY 1.07860 14 1PZ 1.02143 15 6 C 1S 1.12018 16 1PX 1.10352 17 1PY 1.07860 18 1PZ 1.02143 19 7 H 1S 0.84847 20 8 H 1S 0.85173 21 9 H 1S 0.85173 22 10 H 1S 0.84847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113716 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113716 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862343 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862344 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.323734 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.323733 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.848473 0.000000 0.000000 0.000000 8 H 0.000000 0.851734 0.000000 0.000000 9 H 0.000000 0.000000 0.851734 0.000000 10 H 0.000000 0.000000 0.000000 0.848473 Mulliken charges: 1 1 C -0.113716 2 C -0.113716 3 H 0.137657 4 H 0.137656 5 C -0.323734 6 C -0.323733 7 H 0.151527 8 H 0.148266 9 H 0.148266 10 H 0.151527 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023940 2 C 0.023940 5 C -0.023941 6 C -0.023940 APT charges: 1 1 C -0.088065 2 C -0.088068 3 H 0.148768 4 H 0.148768 5 C -0.417537 6 C -0.417535 7 H 0.158496 8 H 0.198337 9 H 0.198336 10 H 0.158496 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060703 2 C 0.060700 5 C -0.060705 6 C -0.060703 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0726 Z= 0.0000 Tot= 0.0726 N-N= 7.070135928771D+01 E-N=-1.145177331832D+02 KE=-1.311511554561D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034460 -1.014459 2 O -0.940369 -0.918029 3 O -0.809667 -0.795592 4 O -0.676696 -0.666240 5 O -0.620612 -0.584019 6 O -0.550804 -0.482129 7 O -0.520896 -0.489642 8 O -0.456037 -0.443498 9 O -0.439387 -0.426604 10 O -0.437409 -0.402450 11 O -0.351684 -0.334897 12 V 0.011034 -0.246704 13 V 0.073955 -0.204911 14 V 0.161352 -0.165062 15 V 0.189897 -0.192028 16 V 0.213426 -0.227111 17 V 0.215571 -0.130155 18 V 0.215920 -0.165475 19 V 0.230046 -0.221619 20 V 0.232715 -0.178900 21 V 0.234038 -0.179237 22 V 0.244738 -0.191798 Total kinetic energy from orbitals=-1.311511554561D+01 Exact polarizability: 52.708 0.000 38.971 0.001 -0.001 6.698 Approx polarizability: 31.953 0.000 31.703 0.000 -0.001 4.226 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 --- -82.9336 -0.4245 -0.0192 -0.0009 1.6315 2.3945 Low frequencies --- 4.9165 283.3516 479.2883 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6621196 1.5547093 6.0238020 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -82.9336 283.3516 479.2883 Red. masses -- 1.5046 2.5507 1.1349 Frc consts -- 0.0061 0.1207 0.1536 IR Inten -- 0.0000 0.5849 7.9510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 -0.10 0.00 0.00 0.00 0.07 2 6 0.00 0.00 -0.13 0.00 -0.10 0.00 0.00 0.00 0.07 3 1 0.00 0.00 0.50 -0.11 -0.03 0.00 0.00 0.00 -0.22 4 1 0.00 0.00 -0.50 0.11 -0.03 0.00 0.00 0.00 -0.22 5 6 0.00 0.00 -0.08 0.24 0.07 0.00 0.00 0.00 -0.04 6 6 0.00 0.00 0.08 -0.24 0.07 0.00 0.00 0.00 -0.04 7 1 0.00 0.00 -0.46 0.49 -0.02 0.00 0.00 0.00 0.39 8 1 0.00 0.00 0.11 0.23 0.35 0.00 0.00 0.00 -0.54 9 1 0.00 0.00 -0.11 -0.23 0.35 0.00 0.00 0.00 -0.54 10 1 0.00 0.00 0.46 -0.49 -0.02 0.00 0.00 0.00 0.39 4 5 6 A A A Frequencies -- 559.2186 680.7389 910.5630 Red. masses -- 2.3533 1.3047 1.5081 Frc consts -- 0.4336 0.3562 0.7367 IR Inten -- 0.1810 0.0000 4.4409 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.19 0.00 0.00 0.00 0.12 -0.08 -0.01 0.00 2 6 0.13 -0.19 0.00 0.00 0.00 -0.12 0.08 -0.01 0.00 3 1 0.04 0.20 0.00 0.00 0.00 0.12 0.03 -0.05 0.00 4 1 0.04 -0.20 0.00 0.00 0.00 -0.12 -0.03 -0.05 0.00 5 6 -0.08 0.06 0.00 0.00 0.00 -0.01 -0.12 -0.02 0.00 6 6 -0.08 -0.06 0.00 0.00 0.00 0.01 0.12 -0.02 0.00 7 1 -0.48 0.19 0.00 0.00 0.00 0.40 0.37 -0.16 0.00 8 1 -0.08 -0.35 0.00 0.00 0.00 -0.56 -0.11 0.55 0.00 9 1 -0.08 0.35 0.00 0.00 0.00 0.56 0.11 0.55 0.00 10 1 -0.48 -0.19 0.00 0.00 0.00 -0.40 -0.37 -0.16 0.00 7 8 9 A A A Frequencies -- 937.5481 985.4588 1041.9912 Red. masses -- 1.1598 1.4440 1.3553 Frc consts -- 0.6007 0.8262 0.8670 IR Inten -- 40.5191 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 -0.04 2 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 0.04 3 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 -0.02 4 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 0.02 5 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.12 6 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.12 7 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 -0.51 8 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 -0.48 9 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 0.48 10 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 0.51 10 11 12 A A A Frequencies -- 1043.9424 1048.9298 1132.8400 Red. masses -- 1.5815 1.3259 1.7290 Frc consts -- 1.0155 0.8595 1.3073 IR Inten -- 28.3793 157.4804 0.2442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.08 0.00 0.00 0.00 -0.03 0.14 0.09 0.00 2 6 -0.07 0.08 0.00 0.00 0.00 -0.03 -0.14 0.09 0.00 3 1 -0.23 0.01 0.00 0.00 0.00 -0.05 0.57 -0.13 0.00 4 1 -0.23 -0.01 0.00 0.00 0.00 -0.05 -0.57 -0.13 0.00 5 6 0.12 0.04 0.00 0.00 0.00 0.12 0.02 -0.07 0.00 6 6 0.12 -0.04 0.00 0.00 0.00 0.12 -0.02 -0.07 0.00 7 1 -0.37 0.17 0.00 0.00 0.00 -0.51 0.31 -0.15 0.00 8 1 0.09 -0.50 0.00 0.00 0.00 -0.47 0.04 0.02 0.00 9 1 0.09 0.50 0.00 0.00 0.00 -0.47 -0.04 0.02 0.00 10 1 -0.37 -0.17 0.00 0.00 0.00 -0.51 -0.31 -0.15 0.00 13 14 15 A A A Frequencies -- 1268.6066 1299.4613 1330.9197 Red. masses -- 1.1187 1.2651 1.1003 Frc consts -- 1.0608 1.2586 1.1483 IR Inten -- 0.5129 0.0108 10.2071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.08 -0.05 0.00 0.03 -0.03 0.00 2 6 -0.04 0.02 0.00 0.08 -0.05 0.00 0.03 0.03 0.00 3 1 0.58 -0.28 0.00 0.52 -0.30 0.00 -0.19 0.07 0.00 4 1 0.58 0.28 0.00 -0.52 -0.30 0.00 -0.19 -0.07 0.00 5 6 0.01 0.06 0.00 0.02 0.05 0.00 0.02 -0.04 0.00 6 6 0.01 -0.06 0.00 -0.02 0.05 0.00 0.02 0.04 0.00 7 1 -0.22 0.14 0.00 -0.30 0.16 0.00 -0.45 0.14 0.00 8 1 0.00 0.10 0.00 0.00 0.11 0.00 0.00 0.49 0.00 9 1 0.00 -0.10 0.00 0.00 0.11 0.00 0.00 -0.49 0.00 10 1 -0.22 -0.14 0.00 0.30 0.16 0.00 -0.45 -0.14 0.00 16 17 18 A A A Frequencies -- 1351.5774 1774.6526 1778.2379 Red. masses -- 1.2902 9.0317 8.1754 Frc consts -- 1.3887 16.7589 15.2313 IR Inten -- 31.9659 0.2053 0.1428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.00 -0.36 0.30 0.00 0.25 -0.35 0.00 2 6 0.09 -0.01 0.00 0.36 0.30 0.00 0.25 0.35 0.00 3 1 0.12 -0.08 0.00 -0.04 0.22 0.00 -0.29 -0.05 0.00 4 1 -0.12 -0.08 0.00 0.03 0.22 0.00 -0.29 0.05 0.00 5 6 -0.02 0.07 0.00 0.22 -0.30 0.00 -0.22 0.31 0.00 6 6 0.02 0.07 0.00 -0.23 -0.31 0.00 -0.22 -0.31 0.00 7 1 0.42 -0.11 0.00 -0.12 -0.18 0.00 0.12 0.18 0.00 8 1 -0.01 -0.53 0.00 0.19 -0.01 0.00 -0.20 -0.05 0.00 9 1 0.01 -0.53 0.00 -0.19 -0.01 0.00 -0.20 0.05 0.00 10 1 -0.42 -0.11 0.00 0.12 -0.19 0.00 0.12 -0.18 0.00 19 20 21 A A A Frequencies -- 2719.7675 2722.3860 2744.8112 Red. masses -- 1.0798 1.0848 1.0821 Frc consts -- 4.7059 4.7370 4.8031 IR Inten -- 31.6252 1.2039 48.2525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 0.02 0.00 -0.02 -0.04 0.00 2 6 -0.01 0.02 0.00 0.00 0.02 0.00 -0.02 0.04 0.00 3 1 0.16 0.36 0.00 -0.13 -0.29 0.00 0.24 0.54 0.00 4 1 0.16 -0.36 0.00 0.13 -0.29 0.00 0.24 -0.54 0.00 5 6 0.04 0.03 0.00 -0.04 -0.03 0.00 -0.03 -0.02 0.00 6 6 0.04 -0.03 0.00 0.04 -0.03 0.00 -0.03 0.02 0.00 7 1 -0.13 -0.42 0.00 0.14 0.44 0.00 0.07 0.24 0.00 8 1 -0.39 0.01 0.00 0.43 -0.01 0.00 0.30 -0.01 0.00 9 1 -0.39 -0.01 0.00 -0.43 -0.01 0.00 0.30 0.01 0.00 10 1 -0.13 0.42 0.00 -0.14 0.44 0.00 0.07 -0.24 0.00 22 23 24 A A A Frequencies -- 2754.2954 2782.6878 2789.2459 Red. masses -- 1.0849 1.0552 1.0544 Frc consts -- 4.8493 4.8141 4.8330 IR Inten -- 134.4093 141.9960 73.8304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.26 0.58 0.00 -0.02 -0.04 0.00 0.01 0.02 0.00 4 1 -0.26 0.58 0.00 -0.02 0.04 0.00 -0.01 0.02 0.00 5 6 -0.03 -0.02 0.00 -0.03 0.04 0.00 0.03 -0.04 0.00 6 6 0.03 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.04 0.00 7 1 0.06 0.20 0.00 -0.18 -0.46 0.00 0.17 0.46 0.00 8 1 0.23 0.00 0.00 0.50 0.02 0.00 -0.51 -0.02 0.00 9 1 -0.23 0.00 0.00 0.51 -0.02 0.00 0.51 -0.02 0.00 10 1 -0.06 0.20 0.00 -0.18 0.46 0.00 -0.17 0.46 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.17191 307.73095 394.90285 X 1.00000 0.00000 -0.00002 Y 0.00000 1.00000 0.00004 Z 0.00002 -0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99360 0.28146 0.21933 Rotational constants (GHZ): 20.70324 5.86467 4.57009 1 imaginary frequencies ignored. Zero-point vibrational energy 205880.4 (Joules/Mol) 49.20660 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.68 689.59 804.59 979.43 1310.10 (Kelvin) 1348.92 1417.85 1499.19 1502.00 1509.17 1629.90 1825.24 1869.63 1914.89 1944.62 2553.33 2558.48 3913.13 3916.90 3949.17 3962.81 4003.66 4013.10 Zero-point correction= 0.078416 (Hartree/Particle) Thermal correction to Energy= 0.082532 Thermal correction to Enthalpy= 0.083477 Thermal correction to Gibbs Free Energy= 0.052311 Sum of electronic and zero-point Energies= 0.125330 Sum of electronic and thermal Energies= 0.129447 Sum of electronic and thermal Enthalpies= 0.130391 Sum of electronic and thermal Free Energies= 0.099225 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.790 14.152 65.593 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.012 8.191 3.834 Vibration 1 0.682 1.705 1.513 Vibration 2 0.836 1.296 0.712 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.868142D-24 -24.061409 -55.403442 Total V=0 0.101681D+13 12.007238 27.647688 Vib (Bot) 0.150874D-35 -35.821387 -82.481791 Vib (Bot) 1 0.677322D+00 -0.169205 -0.389608 Vib (Bot) 2 0.349161D+00 -0.456975 -1.052223 Vib (Bot) 3 0.278139D+00 -0.555738 -1.279633 Vib (V=0) 0.176710D+01 0.247261 0.569339 Vib (V=0) 1 0.134188D+01 0.127714 0.294073 Vib (V=0) 2 0.110985D+01 0.045263 0.104222 Vib (V=0) 3 0.107216D+01 0.030258 0.069671 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368439D+05 4.566365 10.514445 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032922 -0.000000044 -0.000007807 2 6 0.000024796 -0.000010358 -0.000004360 3 1 0.000006917 -0.000000646 0.000004522 4 1 -0.000007297 -0.000001727 0.000007706 5 6 -0.000006829 0.000009474 -0.000006916 6 6 0.000014869 0.000021370 0.000006610 7 1 0.000007648 -0.000002989 0.000006032 8 1 0.000001151 -0.000006335 -0.000000639 9 1 -0.000000518 -0.000006507 -0.000010785 10 1 -0.000007815 -0.000002238 0.000005638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032922 RMS 0.000010612 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024035 RMS 0.000006910 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00095 0.01859 0.02024 0.02610 0.02669 Eigenvalues --- 0.04664 0.04664 0.08556 0.08612 0.10522 Eigenvalues --- 0.10526 0.11166 0.11552 0.13747 0.16951 Eigenvalues --- 0.26849 0.26927 0.27686 0.27892 0.28078 Eigenvalues --- 0.28148 0.43036 0.77068 0.78357 Eigenvalue 1 is -9.49D-04 should be greater than 0.000000 Eigenvector: D4 D3 D2 D1 D12 1 -0.51728 -0.49949 -0.49949 -0.48171 -0.02237 D7 D11 D8 D6 D9 1 -0.02237 -0.01125 -0.01125 0.00753 0.00753 Angle between quadratic step and forces= 51.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016460 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77484 -0.00002 0.00000 -0.00008 -0.00008 2.77476 R2 2.06848 0.00000 0.00000 0.00002 0.00002 2.06849 R3 2.52334 0.00000 0.00000 0.00000 0.00000 2.52334 R4 2.06848 0.00000 0.00000 0.00002 0.00002 2.06849 R5 2.52336 -0.00001 0.00000 -0.00002 -0.00002 2.52334 R6 2.04228 0.00000 0.00000 0.00000 0.00000 2.04228 R7 2.04158 0.00000 0.00000 0.00001 0.00001 2.04158 R8 2.04158 0.00000 0.00000 0.00001 0.00001 2.04158 R9 2.04228 0.00000 0.00000 0.00000 0.00000 2.04228 A1 1.99520 0.00001 0.00000 0.00007 0.00007 1.99527 A2 2.18675 0.00000 0.00000 0.00001 0.00001 2.18676 A3 2.10124 -0.00001 0.00000 -0.00008 -0.00008 2.10116 A4 1.99520 0.00001 0.00000 0.00007 0.00007 1.99527 A5 2.18675 0.00000 0.00000 0.00001 0.00001 2.18676 A6 2.10124 -0.00001 0.00000 -0.00008 -0.00008 2.10116 A7 2.16092 0.00001 0.00000 0.00008 0.00008 2.16099 A8 2.14747 0.00000 0.00000 0.00004 0.00004 2.14751 A9 1.97480 -0.00001 0.00000 -0.00011 -0.00011 1.97469 A10 2.14746 0.00000 0.00000 0.00005 0.00005 2.14751 A11 2.16092 0.00001 0.00000 0.00008 0.00008 2.16099 A12 1.97481 -0.00001 0.00000 -0.00012 -0.00012 1.97469 D1 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 D2 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14157 D3 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D4 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 D5 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D6 -3.14148 0.00000 0.00000 -0.00011 -0.00011 3.14159 D7 -3.14138 -0.00001 0.00000 -0.00021 -0.00021 -3.14159 D8 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D9 3.14118 0.00001 0.00000 0.00041 0.00041 3.14159 D10 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D11 -0.00041 0.00001 0.00000 0.00041 0.00041 0.00000 D12 3.14128 0.00000 0.00000 0.00031 0.00031 -3.14159 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000616 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-1.048035D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4684 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3353 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3353 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0807 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0804 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0804 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3166 -DE/DX = 0.0 ! ! A2 A(2,1,5) 125.2913 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.3921 -DE/DX = 0.0 ! ! A4 A(1,2,4) 114.3165 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.2913 -DE/DX = 0.0 ! ! A6 A(4,2,6) 120.3922 -DE/DX = 0.0 ! ! A7 A(1,5,7) 123.8115 -DE/DX = 0.0 ! ! A8 A(1,5,8) 123.0408 -DE/DX = 0.0 ! ! A9 A(7,5,8) 113.1477 -DE/DX = 0.0 ! ! A10 A(2,6,9) 123.0405 -DE/DX = 0.0 ! ! A11 A(2,6,10) 123.8114 -DE/DX = 0.0 ! ! A12 A(9,6,10) 113.1482 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0008 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.9994 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) -179.999 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0008 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) 0.0119 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 180.0066 -DE/DX = 0.0 ! ! D7 D(3,1,5,7) -179.9879 -DE/DX = 0.0 ! ! D8 D(3,1,5,8) 0.0067 -DE/DX = 0.0 ! ! D9 D(1,2,6,9) 179.9765 -DE/DX = 0.0 ! ! D10 D(1,2,6,10) -0.0176 -DE/DX = 0.0 ! ! D11 D(4,2,6,9) -0.0237 -DE/DX = 0.0 ! ! D12 D(4,2,6,10) -180.0178 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RPM6|ZDO|C4H6|VH14|20-Mar-2017|0|| #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title C ard Required||0,1|C,0.73419421,0.57926233,-0.00001362|C,-0.73418683,0. 57926734,-0.0000588|H,1.18492672,1.57674391,-0.00005741|H,-1.18491011, 1.57675353,-0.00014436|C,1.50563502,-0.51064184,0.00007028|C,-1.505641 93,-0.5106398,-0.00000731|H,1.12014383,-1.52027875,-0.00007274|H,2.585 1576,-0.46822243,0.00020484|H,-2.58516404,-0.46820539,0.00032837|H,-1. 12015677,-1.520279,-0.00020201||Version=EM64W-G09RevD.01|State=1-A|HF= 0.0469142|RMSD=6.569e-010|RMSF=1.061e-005|ZeroPoint=0.0784157|Thermal= 0.0825325|Dipole=0.0000019,0.0285498,-0.0000166|DipoleDeriv=0.0466295, 0.048494,0.,0.0766484,-0.1902508,0.0000085,0.0000439,-0.0000026,-0.120 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COLIN FLETCHER 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 Mon Mar 20 14:56:05 2017.