Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4868. 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 11-Dec-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\product_reop timise_pm6_cyclohexadiene.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.77069 -1.21411 -0.17547 H 1.14259 -2.05261 0.44201 H 1.12565 -1.41416 -1.20542 C -0.77007 -1.21446 -0.17562 H -1.12474 -1.41438 -1.20569 H -1.1417 -2.05329 0.44157 C -1.41463 0.09409 0.31828 H -1.42366 0.10702 1.42905 H -2.47454 0.12715 0.00421 C -0.66918 1.30118 -0.16984 H -1.26482 2.14243 -0.50634 C 0.66847 1.30153 -0.16989 C 1.4146 0.09485 0.31821 H 1.26365 2.14309 -0.50644 H 2.47445 0.12845 0.004 H 1.42377 0.10788 1.42898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 estimate D2E/DX2 ! ! R2 R(1,3) 1.1076 estimate D2E/DX2 ! ! R3 R(1,4) 1.5408 estimate D2E/DX2 ! ! R4 R(1,13) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.1076 estimate D2E/DX2 ! ! R6 R(4,6) 1.1057 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.1109 estimate D2E/DX2 ! ! R9 R(7,9) 1.106 estimate D2E/DX2 ! ! R10 R(7,10) 1.5003 estimate D2E/DX2 ! ! R11 R(10,11) 1.0843 estimate D2E/DX2 ! ! R12 R(10,12) 1.3377 estimate D2E/DX2 ! ! R13 R(12,13) 1.5003 estimate D2E/DX2 ! ! R14 R(12,14) 1.0843 estimate D2E/DX2 ! ! R15 R(13,15) 1.106 estimate D2E/DX2 ! ! R16 R(13,16) 1.1109 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.9341 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.6461 estimate D2E/DX2 ! ! A3 A(2,1,13) 108.9595 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.6833 estimate D2E/DX2 ! ! A5 A(3,1,13) 108.5181 estimate D2E/DX2 ! ! A6 A(4,1,13) 114.7296 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.6837 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.6462 estimate D2E/DX2 ! ! A9 A(1,4,7) 114.7282 estimate D2E/DX2 ! ! A10 A(5,4,6) 105.9344 estimate D2E/DX2 ! ! A11 A(5,4,7) 108.5178 estimate D2E/DX2 ! ! A12 A(6,4,7) 108.9603 estimate D2E/DX2 ! ! A13 A(4,7,8) 109.5096 estimate D2E/DX2 ! ! A14 A(4,7,9) 109.5991 estimate D2E/DX2 ! ! A15 A(4,7,10) 111.7972 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.0111 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.6619 estimate D2E/DX2 ! ! A18 A(9,7,10) 111.0829 estimate D2E/DX2 ! ! A19 A(7,10,11) 116.887 estimate D2E/DX2 ! ! A20 A(7,10,12) 119.8065 estimate D2E/DX2 ! ! A21 A(11,10,12) 123.3062 estimate D2E/DX2 ! ! A22 A(10,12,13) 119.8073 estimate D2E/DX2 ! ! A23 A(10,12,14) 123.3058 estimate D2E/DX2 ! ! A24 A(13,12,14) 116.8865 estimate D2E/DX2 ! ! A25 A(1,13,12) 111.8004 estimate D2E/DX2 ! ! A26 A(1,13,15) 109.5985 estimate D2E/DX2 ! ! A27 A(1,13,16) 109.5089 estimate D2E/DX2 ! ! A28 A(12,13,15) 111.0823 estimate D2E/DX2 ! ! A29 A(12,13,16) 108.6607 estimate D2E/DX2 ! ! A30 A(15,13,16) 106.0108 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -115.3842 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0152 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 122.9574 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -0.0159 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 115.353 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -121.6744 estimate D2E/DX2 ! ! D7 D(13,1,4,5) 121.6435 estimate D2E/DX2 ! ! D8 D(13,1,4,6) -122.9875 estimate D2E/DX2 ! ! D9 D(13,1,4,7) -0.0149 estimate D2E/DX2 ! ! D10 D(2,1,13,12) -162.6504 estimate D2E/DX2 ! ! D11 D(2,1,13,15) 73.7315 estimate D2E/DX2 ! ! D12 D(2,1,13,16) -42.1658 estimate D2E/DX2 ! ! D13 D(3,1,13,12) 82.4394 estimate D2E/DX2 ! ! D14 D(3,1,13,15) -41.1787 estimate D2E/DX2 ! ! D15 D(3,1,13,16) -157.076 estimate D2E/DX2 ! ! D16 D(4,1,13,12) -39.31 estimate D2E/DX2 ! ! D17 D(4,1,13,15) -162.9281 estimate D2E/DX2 ! ! D18 D(4,1,13,16) 81.1746 estimate D2E/DX2 ! ! D19 D(1,4,7,8) -81.1528 estimate D2E/DX2 ! ! D20 D(1,4,7,9) 162.9488 estimate D2E/DX2 ! ! D21 D(1,4,7,10) 39.3317 estimate D2E/DX2 ! ! D22 D(5,4,7,8) 157.0983 estimate D2E/DX2 ! ! D23 D(5,4,7,9) 41.1999 estimate D2E/DX2 ! ! D24 D(5,4,7,10) -82.4172 estimate D2E/DX2 ! ! D25 D(6,4,7,8) 42.1875 estimate D2E/DX2 ! ! D26 D(6,4,7,9) -73.7109 estimate D2E/DX2 ! ! D27 D(6,4,7,10) 162.672 estimate D2E/DX2 ! ! D28 D(4,7,10,11) 138.6523 estimate D2E/DX2 ! ! D29 D(4,7,10,12) -41.5544 estimate D2E/DX2 ! ! D30 D(8,7,10,11) -100.3698 estimate D2E/DX2 ! ! D31 D(8,7,10,12) 79.4235 estimate D2E/DX2 ! ! D32 D(9,7,10,11) 15.876 estimate D2E/DX2 ! ! D33 D(9,7,10,12) -164.3307 estimate D2E/DX2 ! ! D34 D(7,10,12,13) -0.0021 estimate D2E/DX2 ! ! D35 D(7,10,12,14) -179.7795 estimate D2E/DX2 ! ! D36 D(11,10,12,13) 179.7774 estimate D2E/DX2 ! ! D37 D(11,10,12,14) -0.0001 estimate D2E/DX2 ! ! D38 D(10,12,13,1) 41.5505 estimate D2E/DX2 ! ! D39 D(10,12,13,15) 164.3279 estimate D2E/DX2 ! ! D40 D(10,12,13,16) -79.4277 estimate D2E/DX2 ! ! D41 D(14,12,13,1) -138.658 estimate D2E/DX2 ! ! D42 D(14,12,13,15) -15.8806 estimate D2E/DX2 ! ! D43 D(14,12,13,16) 100.3638 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770693 -1.214110 -0.175467 2 1 0 1.142585 -2.052615 0.442013 3 1 0 1.125648 -1.414156 -1.205420 4 6 0 -0.770066 -1.214459 -0.175616 5 1 0 -1.124740 -1.414379 -1.205691 6 1 0 -1.141700 -2.053295 0.441568 7 6 0 -1.414628 0.094089 0.318283 8 1 0 -1.423655 0.107017 1.429049 9 1 0 -2.474537 0.127152 0.004205 10 6 0 -0.669181 1.301180 -0.169840 11 1 0 -1.264819 2.142435 -0.506337 12 6 0 0.668474 1.301525 -0.169892 13 6 0 1.414600 0.094847 0.318212 14 1 0 1.263647 2.143091 -0.506438 15 1 0 2.474453 0.128446 0.003997 16 1 0 1.423766 0.107880 1.428977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105747 0.000000 3 H 1.107617 1.766905 0.000000 4 C 1.540759 2.177660 2.166589 0.000000 5 H 2.166595 2.874550 2.250388 1.107617 0.000000 6 H 2.177662 2.284285 2.874358 1.105746 1.766908 7 C 2.594379 3.341105 3.324075 1.540031 2.163795 8 H 3.022418 3.496261 3.969048 2.179089 3.057098 9 H 3.516075 4.245778 4.098799 2.176575 2.379521 10 C 2.898267 3.860674 3.415682 2.517668 2.941901 11 H 3.939439 4.928834 4.341934 3.409237 3.627622 12 C 2.517717 3.442305 2.942151 2.898207 3.415352 13 C 1.540034 2.168159 2.163802 2.594400 3.323897 14 H 3.409303 4.303274 3.627896 3.939362 4.341537 15 H 2.176571 2.592828 2.379409 3.516043 4.098517 16 H 2.179083 2.391840 3.057044 3.022614 3.969084 6 7 8 9 10 6 H 0.000000 7 C 2.168167 0.000000 8 H 2.391979 1.110878 0.000000 9 H 2.592699 1.105959 1.770576 0.000000 10 C 3.442324 1.500341 2.133472 2.160542 0.000000 11 H 4.303235 2.213179 2.813161 2.405293 1.084308 12 C 3.860755 2.456732 2.891447 3.359759 1.337655 13 C 3.341317 2.829228 3.047917 3.901927 2.456741 14 H 4.928901 3.471560 3.887583 4.277708 2.134932 15 H 4.245942 3.901911 4.150479 4.948990 3.359756 16 H 3.496751 3.048001 2.847421 4.150556 2.891472 11 12 13 14 15 11 H 0.000000 12 C 2.134935 0.000000 13 C 3.471568 1.500340 0.000000 14 H 2.528466 1.084310 2.213174 0.000000 15 H 4.277704 2.160535 1.105960 2.405284 0.000000 16 H 3.887588 2.133456 1.110879 2.813104 1.770575 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.770690 -1.214112 -0.175467 2 1 0 1.142580 -2.052618 0.442013 3 1 0 1.125644 -1.414159 -1.205420 4 6 0 -0.770069 -1.214457 -0.175616 5 1 0 -1.124744 -1.414376 -1.205691 6 1 0 -1.141705 -2.053292 0.441568 7 6 0 -1.414628 0.094092 0.318283 8 1 0 -1.423655 0.107020 1.429049 9 1 0 -2.474537 0.127158 0.004205 10 6 0 -0.669178 1.301182 -0.169840 11 1 0 -1.264814 2.142438 -0.506337 12 6 0 0.668477 1.301523 -0.169892 13 6 0 1.414600 0.094843 0.318212 14 1 0 1.263652 2.143088 -0.506438 15 1 0 2.474453 0.128440 0.003997 16 1 0 1.423766 0.107876 1.428977 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088535 4.6008554 2.5802369 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4656774387 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.178023344364E-02 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9999 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243393 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877796 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871827 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243391 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871823 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877797 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859152 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871310 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156160 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865572 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156156 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.254794 0.000000 0.000000 0.000000 14 H 0.000000 0.865573 0.000000 0.000000 15 H 0.000000 0.000000 0.871309 0.000000 16 H 0.000000 0.000000 0.000000 0.859153 Mulliken charges: 1 1 C -0.243393 2 H 0.122204 3 H 0.128173 4 C -0.243391 5 H 0.128177 6 H 0.122203 7 C -0.254794 8 H 0.140848 9 H 0.128690 10 C -0.156160 11 H 0.134428 12 C -0.156156 13 C -0.254794 14 H 0.134427 15 H 0.128691 16 H 0.140847 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006984 4 C 0.006989 7 C 0.014744 10 C -0.021732 12 C -0.021729 13 C 0.014743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656774387D+02 E-N=-2.509985873102D+02 KE=-2.116451063944D+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 -0.000024640 0.000037000 0.000010407 2 1 -0.000004323 -0.000009336 0.000006400 3 1 0.000003533 -0.000001311 -0.000015795 4 6 0.000024573 0.000037579 0.000010374 5 1 -0.000003522 -0.000001303 -0.000015801 6 1 0.000004329 -0.000009373 0.000006256 7 6 0.000095561 -0.000017625 -0.000001516 8 1 0.000004949 0.000018124 0.000015565 9 1 -0.000051426 -0.000000801 -0.000024411 10 6 0.000059862 -0.000051400 0.000009623 11 1 -0.000017035 0.000024850 -0.000000211 12 6 -0.000060030 -0.000050886 0.000009808 13 6 -0.000095256 -0.000017591 -0.000001891 14 1 0.000017048 0.000024733 -0.000000183 15 1 0.000051273 -0.000000833 -0.000024365 16 1 -0.000004896 0.000018173 0.000015740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095561 RMS 0.000030936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067019 RMS 0.000016152 Search for a local minimum. Step number 1 out of a maximum of 99 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 --- 0.00283 0.00700 0.01304 0.01387 0.01881 Eigenvalues --- 0.02783 0.02906 0.03611 0.04412 0.04732 Eigenvalues --- 0.05078 0.05763 0.05794 0.07902 0.08635 Eigenvalues --- 0.08640 0.09292 0.09312 0.10030 0.11808 Eigenvalues --- 0.12528 0.16000 0.16000 0.19604 0.20666 Eigenvalues --- 0.21879 0.27124 0.27206 0.28500 0.30545 Eigenvalues --- 0.31918 0.32507 0.32507 0.32854 0.32854 Eigenvalues --- 0.33031 0.33032 0.33055 0.33055 0.35479 Eigenvalues --- 0.35479 0.55177 RFO step: Lambda=-9.40372922D-08 EMin= 2.82606433D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013880 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08956 0.00001 0.00000 0.00003 0.00003 2.08959 R2 2.09309 0.00002 0.00000 0.00005 0.00005 2.09314 R3 2.91161 -0.00005 0.00000 -0.00017 -0.00017 2.91144 R4 2.91024 -0.00003 0.00000 -0.00011 -0.00011 2.91013 R5 2.09309 0.00002 0.00000 0.00005 0.00005 2.09314 R6 2.08956 0.00001 0.00000 0.00003 0.00003 2.08958 R7 2.91024 -0.00003 0.00000 -0.00012 -0.00012 2.91012 R8 2.09926 0.00002 0.00000 0.00005 0.00005 2.09930 R9 2.08996 0.00006 0.00000 0.00017 0.00017 2.09013 R10 2.83523 -0.00004 0.00000 -0.00011 -0.00011 2.83512 R11 2.04905 0.00003 0.00000 0.00008 0.00008 2.04913 R12 2.52780 -0.00007 0.00000 -0.00012 -0.00012 2.52768 R13 2.83523 -0.00004 0.00000 -0.00011 -0.00011 2.83512 R14 2.04905 0.00003 0.00000 0.00008 0.00008 2.04913 R15 2.08996 0.00006 0.00000 0.00017 0.00017 2.09013 R16 2.09926 0.00002 0.00000 0.00005 0.00005 2.09931 A1 1.84890 0.00000 0.00000 0.00004 0.00004 1.84894 A2 1.91368 -0.00001 0.00000 -0.00006 -0.00006 1.91363 A3 1.90170 0.00001 0.00000 0.00005 0.00005 1.90175 A4 1.89688 0.00001 0.00000 0.00002 0.00002 1.89690 A5 1.89400 0.00000 0.00000 0.00002 0.00002 1.89402 A6 2.00241 -0.00001 0.00000 -0.00006 -0.00006 2.00235 A7 1.89689 0.00000 0.00000 0.00002 0.00002 1.89691 A8 1.91369 -0.00001 0.00000 -0.00006 -0.00006 1.91363 A9 2.00239 -0.00001 0.00000 -0.00006 -0.00006 2.00233 A10 1.84890 0.00000 0.00000 0.00004 0.00004 1.84894 A11 1.89399 0.00000 0.00000 0.00002 0.00002 1.89401 A12 1.90172 0.00001 0.00000 0.00005 0.00005 1.90177 A13 1.91130 0.00001 0.00000 0.00015 0.00015 1.91145 A14 1.91286 -0.00001 0.00000 -0.00006 -0.00006 1.91281 A15 1.95123 0.00001 0.00000 -0.00001 -0.00001 1.95122 A16 1.85024 0.00000 0.00000 0.00007 0.00007 1.85031 A17 1.89651 -0.00001 0.00000 -0.00011 -0.00011 1.89640 A18 1.93876 0.00000 0.00000 -0.00003 -0.00003 1.93873 A19 2.04006 0.00000 0.00000 0.00003 0.00003 2.04009 A20 2.09102 0.00000 0.00000 -0.00007 -0.00007 2.09095 A21 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A22 2.09103 0.00000 0.00000 -0.00007 -0.00007 2.09096 A23 2.15209 0.00000 0.00000 0.00005 0.00005 2.15214 A24 2.04005 0.00000 0.00000 0.00002 0.00002 2.04008 A25 1.95128 0.00001 0.00000 -0.00001 -0.00001 1.95128 A26 1.91286 -0.00001 0.00000 -0.00006 -0.00006 1.91280 A27 1.91129 0.00001 0.00000 0.00015 0.00015 1.91144 A28 1.93875 0.00000 0.00000 -0.00003 -0.00003 1.93872 A29 1.89649 -0.00001 0.00000 -0.00011 -0.00011 1.89637 A30 1.85024 0.00000 0.00000 0.00007 0.00007 1.85031 D1 -2.01383 0.00000 0.00000 -0.00003 -0.00003 -2.01387 D2 -0.00027 0.00000 0.00000 -0.00001 -0.00001 -0.00027 D3 2.14601 0.00000 0.00000 -0.00003 -0.00003 2.14598 D4 -0.00028 0.00000 0.00000 -0.00001 -0.00001 -0.00029 D5 2.01329 0.00000 0.00000 0.00002 0.00002 2.01331 D6 -2.12362 0.00000 0.00000 -0.00001 -0.00001 -2.12363 D7 2.12308 0.00000 0.00000 -0.00001 -0.00001 2.12307 D8 -2.14654 0.00000 0.00000 0.00002 0.00002 -2.14652 D9 -0.00026 0.00000 0.00000 -0.00001 -0.00001 -0.00027 D10 -2.83879 0.00000 0.00000 -0.00011 -0.00011 -2.83889 D11 1.28686 0.00001 0.00000 -0.00002 -0.00002 1.28684 D12 -0.73593 0.00000 0.00000 -0.00015 -0.00015 -0.73609 D13 1.43884 0.00000 0.00000 -0.00019 -0.00019 1.43865 D14 -0.71870 0.00000 0.00000 -0.00011 -0.00011 -0.71881 D15 -2.74149 -0.00001 0.00000 -0.00024 -0.00024 -2.74173 D16 -0.68609 -0.00001 0.00000 -0.00019 -0.00019 -0.68628 D17 -2.84363 0.00000 0.00000 -0.00010 -0.00010 -2.84373 D18 1.41676 -0.00001 0.00000 -0.00024 -0.00024 1.41653 D19 -1.41638 0.00001 0.00000 0.00025 0.00025 -1.41613 D20 2.84399 0.00000 0.00000 0.00011 0.00011 2.84411 D21 0.68647 0.00001 0.00000 0.00020 0.00020 0.68667 D22 2.74188 0.00001 0.00000 0.00025 0.00025 2.74213 D23 0.71907 0.00000 0.00000 0.00012 0.00012 0.71919 D24 -1.43845 0.00000 0.00000 0.00020 0.00020 -1.43825 D25 0.73631 0.00000 0.00000 0.00017 0.00017 0.73648 D26 -1.28650 -0.00001 0.00000 0.00003 0.00003 -1.28647 D27 2.83916 0.00000 0.00000 0.00012 0.00012 2.83928 D28 2.41994 0.00000 0.00000 0.00015 0.00015 2.42009 D29 -0.72526 -0.00001 0.00000 -0.00020 -0.00020 -0.72546 D30 -1.75178 0.00001 0.00000 0.00025 0.00025 -1.75153 D31 1.38620 0.00000 0.00000 -0.00010 -0.00010 1.38610 D32 0.27709 0.00000 0.00000 0.00025 0.00025 0.27734 D33 -2.86811 0.00000 0.00000 -0.00010 -0.00010 -2.86821 D34 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D35 -3.13774 0.00001 0.00000 0.00037 0.00037 -3.13737 D36 3.13771 -0.00001 0.00000 -0.00037 -0.00037 3.13734 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.72519 0.00001 0.00000 0.00020 0.00020 0.72539 D39 2.86806 0.00000 0.00000 0.00009 0.00009 2.86816 D40 -1.38627 0.00000 0.00000 0.00009 0.00009 -1.38618 D41 -2.42004 0.00000 0.00000 -0.00015 -0.00015 -2.42019 D42 -0.27717 0.00000 0.00000 -0.00025 -0.00025 -0.27742 D43 1.75168 -0.00001 0.00000 -0.00025 -0.00025 1.75142 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000635 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-4.701860D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5408 -DE/DX = -0.0001 ! ! R4 R(1,13) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1076 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1057 -DE/DX = 0.0 ! ! R7 R(4,7) 1.54 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1109 -DE/DX = 0.0 ! ! R9 R(7,9) 1.106 -DE/DX = 0.0001 ! ! R10 R(7,10) 1.5003 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0843 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3377 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.5003 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0843 -DE/DX = 0.0 ! ! R15 R(13,15) 1.106 -DE/DX = 0.0001 ! ! R16 R(13,16) 1.1109 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9341 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6461 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.9595 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6833 -DE/DX = 0.0 ! ! A5 A(3,1,13) 108.5181 -DE/DX = 0.0 ! ! A6 A(4,1,13) 114.7296 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.6837 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6462 -DE/DX = 0.0 ! ! A9 A(1,4,7) 114.7282 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9344 -DE/DX = 0.0 ! ! A11 A(5,4,7) 108.5178 -DE/DX = 0.0 ! ! A12 A(6,4,7) 108.9603 -DE/DX = 0.0 ! ! A13 A(4,7,8) 109.5096 -DE/DX = 0.0 ! ! A14 A(4,7,9) 109.5991 -DE/DX = 0.0 ! ! A15 A(4,7,10) 111.7972 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.0111 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.6619 -DE/DX = 0.0 ! ! A18 A(9,7,10) 111.0829 -DE/DX = 0.0 ! ! A19 A(7,10,11) 116.887 -DE/DX = 0.0 ! ! A20 A(7,10,12) 119.8065 -DE/DX = 0.0 ! ! A21 A(11,10,12) 123.3062 -DE/DX = 0.0 ! ! A22 A(10,12,13) 119.8073 -DE/DX = 0.0 ! ! A23 A(10,12,14) 123.3058 -DE/DX = 0.0 ! ! A24 A(13,12,14) 116.8865 -DE/DX = 0.0 ! ! A25 A(1,13,12) 111.8004 -DE/DX = 0.0 ! ! A26 A(1,13,15) 109.5985 -DE/DX = 0.0 ! ! A27 A(1,13,16) 109.5089 -DE/DX = 0.0 ! ! A28 A(12,13,15) 111.0823 -DE/DX = 0.0 ! ! A29 A(12,13,16) 108.6607 -DE/DX = 0.0 ! ! A30 A(15,13,16) 106.0108 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -115.3842 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0152 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 122.9574 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -0.0159 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 115.353 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -121.6744 -DE/DX = 0.0 ! ! D7 D(13,1,4,5) 121.6435 -DE/DX = 0.0 ! ! D8 D(13,1,4,6) -122.9875 -DE/DX = 0.0 ! ! D9 D(13,1,4,7) -0.0149 -DE/DX = 0.0 ! ! D10 D(2,1,13,12) -162.6504 -DE/DX = 0.0 ! ! D11 D(2,1,13,15) 73.7315 -DE/DX = 0.0 ! ! D12 D(2,1,13,16) -42.1658 -DE/DX = 0.0 ! ! D13 D(3,1,13,12) 82.4394 -DE/DX = 0.0 ! ! D14 D(3,1,13,15) -41.1787 -DE/DX = 0.0 ! ! D15 D(3,1,13,16) -157.076 -DE/DX = 0.0 ! ! D16 D(4,1,13,12) -39.31 -DE/DX = 0.0 ! ! D17 D(4,1,13,15) -162.9281 -DE/DX = 0.0 ! ! D18 D(4,1,13,16) 81.1746 -DE/DX = 0.0 ! ! D19 D(1,4,7,8) -81.1528 -DE/DX = 0.0 ! ! D20 D(1,4,7,9) 162.9488 -DE/DX = 0.0 ! ! D21 D(1,4,7,10) 39.3317 -DE/DX = 0.0 ! ! D22 D(5,4,7,8) 157.0983 -DE/DX = 0.0 ! ! D23 D(5,4,7,9) 41.1999 -DE/DX = 0.0 ! ! D24 D(5,4,7,10) -82.4172 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) 42.1875 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) -73.7109 -DE/DX = 0.0 ! ! D27 D(6,4,7,10) 162.672 -DE/DX = 0.0 ! ! D28 D(4,7,10,11) 138.6523 -DE/DX = 0.0 ! ! D29 D(4,7,10,12) -41.5544 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) -100.3698 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) 79.4235 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) 15.876 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) -164.3307 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) -0.0021 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) -179.7795 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) 179.7774 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) -0.0001 -DE/DX = 0.0 ! ! D38 D(10,12,13,1) 41.5505 -DE/DX = 0.0 ! ! D39 D(10,12,13,15) 164.3279 -DE/DX = 0.0 ! ! D40 D(10,12,13,16) -79.4277 -DE/DX = 0.0 ! ! D41 D(14,12,13,1) -138.658 -DE/DX = 0.0 ! ! D42 D(14,12,13,15) -15.8806 -DE/DX = 0.0 ! ! D43 D(14,12,13,16) 100.3638 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770693 -1.214110 -0.175467 2 1 0 1.142585 -2.052615 0.442013 3 1 0 1.125648 -1.414156 -1.205420 4 6 0 -0.770066 -1.214459 -0.175616 5 1 0 -1.124740 -1.414379 -1.205691 6 1 0 -1.141700 -2.053295 0.441568 7 6 0 -1.414628 0.094089 0.318283 8 1 0 -1.423655 0.107017 1.429049 9 1 0 -2.474537 0.127152 0.004205 10 6 0 -0.669181 1.301180 -0.169840 11 1 0 -1.264819 2.142435 -0.506337 12 6 0 0.668474 1.301525 -0.169892 13 6 0 1.414600 0.094847 0.318212 14 1 0 1.263647 2.143091 -0.506438 15 1 0 2.474453 0.128446 0.003997 16 1 0 1.423766 0.107880 1.428977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105747 0.000000 3 H 1.107617 1.766905 0.000000 4 C 1.540759 2.177660 2.166589 0.000000 5 H 2.166595 2.874550 2.250388 1.107617 0.000000 6 H 2.177662 2.284285 2.874358 1.105746 1.766908 7 C 2.594379 3.341105 3.324075 1.540031 2.163795 8 H 3.022418 3.496261 3.969048 2.179089 3.057098 9 H 3.516075 4.245778 4.098799 2.176575 2.379521 10 C 2.898267 3.860674 3.415682 2.517668 2.941901 11 H 3.939439 4.928834 4.341934 3.409237 3.627622 12 C 2.517717 3.442305 2.942151 2.898207 3.415352 13 C 1.540034 2.168159 2.163802 2.594400 3.323897 14 H 3.409303 4.303274 3.627896 3.939362 4.341537 15 H 2.176571 2.592828 2.379409 3.516043 4.098517 16 H 2.179083 2.391840 3.057044 3.022614 3.969084 6 7 8 9 10 6 H 0.000000 7 C 2.168167 0.000000 8 H 2.391979 1.110878 0.000000 9 H 2.592699 1.105959 1.770576 0.000000 10 C 3.442324 1.500341 2.133472 2.160542 0.000000 11 H 4.303235 2.213179 2.813161 2.405293 1.084308 12 C 3.860755 2.456732 2.891447 3.359759 1.337655 13 C 3.341317 2.829228 3.047917 3.901927 2.456741 14 H 4.928901 3.471560 3.887583 4.277708 2.134932 15 H 4.245942 3.901911 4.150479 4.948990 3.359756 16 H 3.496751 3.048001 2.847421 4.150556 2.891472 11 12 13 14 15 11 H 0.000000 12 C 2.134935 0.000000 13 C 3.471568 1.500340 0.000000 14 H 2.528466 1.084310 2.213174 0.000000 15 H 4.277704 2.160535 1.105960 2.405284 0.000000 16 H 3.887588 2.133456 1.110879 2.813104 1.770575 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.770690 -1.214112 -0.175467 2 1 0 1.142580 -2.052618 0.442013 3 1 0 1.125644 -1.414159 -1.205420 4 6 0 -0.770069 -1.214457 -0.175616 5 1 0 -1.124744 -1.414376 -1.205691 6 1 0 -1.141705 -2.053292 0.441568 7 6 0 -1.414628 0.094092 0.318283 8 1 0 -1.423655 0.107020 1.429049 9 1 0 -2.474537 0.127158 0.004205 10 6 0 -0.669178 1.301182 -0.169840 11 1 0 -1.264814 2.142438 -0.506337 12 6 0 0.668477 1.301523 -0.169892 13 6 0 1.414600 0.094843 0.318212 14 1 0 1.263652 2.143088 -0.506438 15 1 0 2.474453 0.128440 0.003997 16 1 0 1.423766 0.107876 1.428977 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088535 4.6008554 2.5802369 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RPM6|ZDO|C6H10|MDE14|11-Dec-2016|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.770693,-1.21411,-0.175467|H,1.142585,-2.052615,0.44 2013|H,1.125648,-1.414156,-1.20542|C,-0.770066,-1.214459,-0.175616|H,- 1.12474,-1.414379,-1.205691|H,-1.1417,-2.053295,0.441568|C,-1.414628,0 .094089,0.318283|H,-1.423655,0.107017,1.429049|H,-2.474537,0.127152,0. 004205|C,-0.669181,1.30118,-0.16984|H,-1.264819,2.142435,-0.506337|C,0 .668474,1.301525,-0.169892|C,1.4146,0.094847,0.318212|H,1.263647,2.143 091,-0.506438|H,2.474453,0.128446,0.003997|H,1.423766,0.10788,1.428977 ||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=2.357e-009|RMS F=3.094e-005|Dipole=0.000071,-0.1840196,0.0859269|PG=C01 [X(C6H10)]||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 11 18:41:15 2016. 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=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\product_reoptimise_pm6_cyclohexadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.770693,-1.21411,-0.175467 H,0,1.142585,-2.052615,0.442013 H,0,1.125648,-1.414156,-1.20542 C,0,-0.770066,-1.214459,-0.175616 H,0,-1.12474,-1.414379,-1.205691 H,0,-1.1417,-2.053295,0.441568 C,0,-1.414628,0.094089,0.318283 H,0,-1.423655,0.107017,1.429049 H,0,-2.474537,0.127152,0.004205 C,0,-0.669181,1.30118,-0.16984 H,0,-1.264819,2.142435,-0.506337 C,0,0.668474,1.301525,-0.169892 C,0,1.4146,0.094847,0.318212 H,0,1.263647,2.143091,-0.506438 H,0,2.474453,0.128446,0.003997 H,0,1.423766,0.10788,1.428977 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5408 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.54 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1076 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1057 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.54 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1109 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.106 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5003 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0843 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.3377 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.5003 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0843 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.106 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.1109 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.9341 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.6461 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 108.9595 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6833 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 108.5181 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 114.7296 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 108.6837 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.6462 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 114.7282 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 105.9344 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 108.5178 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 108.9603 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 109.5096 calculate D2E/DX2 analytically ! ! A14 A(4,7,9) 109.5991 calculate D2E/DX2 analytically ! ! A15 A(4,7,10) 111.7972 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.0111 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.6619 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 111.0829 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 116.887 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 119.8065 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 123.3062 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 119.8073 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 123.3058 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 116.8865 calculate D2E/DX2 analytically ! ! A25 A(1,13,12) 111.8004 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 109.5985 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 109.5089 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 111.0823 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 108.6607 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 106.0108 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -115.3842 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0152 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) 122.9574 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -0.0159 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 115.353 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) -121.6744 calculate D2E/DX2 analytically ! ! D7 D(13,1,4,5) 121.6435 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,6) -122.9875 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,7) -0.0149 calculate D2E/DX2 analytically ! ! D10 D(2,1,13,12) -162.6504 calculate D2E/DX2 analytically ! ! D11 D(2,1,13,15) 73.7315 calculate D2E/DX2 analytically ! ! D12 D(2,1,13,16) -42.1658 calculate D2E/DX2 analytically ! ! D13 D(3,1,13,12) 82.4394 calculate D2E/DX2 analytically ! ! D14 D(3,1,13,15) -41.1787 calculate D2E/DX2 analytically ! ! D15 D(3,1,13,16) -157.076 calculate D2E/DX2 analytically ! ! D16 D(4,1,13,12) -39.31 calculate D2E/DX2 analytically ! ! D17 D(4,1,13,15) -162.9281 calculate D2E/DX2 analytically ! ! D18 D(4,1,13,16) 81.1746 calculate D2E/DX2 analytically ! ! D19 D(1,4,7,8) -81.1528 calculate D2E/DX2 analytically ! ! D20 D(1,4,7,9) 162.9488 calculate D2E/DX2 analytically ! ! D21 D(1,4,7,10) 39.3317 calculate D2E/DX2 analytically ! ! D22 D(5,4,7,8) 157.0983 calculate D2E/DX2 analytically ! ! D23 D(5,4,7,9) 41.1999 calculate D2E/DX2 analytically ! ! D24 D(5,4,7,10) -82.4172 calculate D2E/DX2 analytically ! ! D25 D(6,4,7,8) 42.1875 calculate D2E/DX2 analytically ! ! D26 D(6,4,7,9) -73.7109 calculate D2E/DX2 analytically ! ! D27 D(6,4,7,10) 162.672 calculate D2E/DX2 analytically ! ! D28 D(4,7,10,11) 138.6523 calculate D2E/DX2 analytically ! ! D29 D(4,7,10,12) -41.5544 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) -100.3698 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) 79.4235 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) 15.876 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) -164.3307 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) -0.0021 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) -179.7795 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) 179.7774 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,14) -0.0001 calculate D2E/DX2 analytically ! ! D38 D(10,12,13,1) 41.5505 calculate D2E/DX2 analytically ! ! D39 D(10,12,13,15) 164.3279 calculate D2E/DX2 analytically ! ! D40 D(10,12,13,16) -79.4277 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,1) -138.658 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,15) -15.8806 calculate D2E/DX2 analytically ! ! D43 D(14,12,13,16) 100.3638 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 0.770693 -1.214110 -0.175467 2 1 0 1.142585 -2.052615 0.442013 3 1 0 1.125648 -1.414156 -1.205420 4 6 0 -0.770066 -1.214459 -0.175616 5 1 0 -1.124740 -1.414379 -1.205691 6 1 0 -1.141700 -2.053295 0.441568 7 6 0 -1.414628 0.094089 0.318283 8 1 0 -1.423655 0.107017 1.429049 9 1 0 -2.474537 0.127152 0.004205 10 6 0 -0.669181 1.301180 -0.169840 11 1 0 -1.264819 2.142435 -0.506337 12 6 0 0.668474 1.301525 -0.169892 13 6 0 1.414600 0.094847 0.318212 14 1 0 1.263647 2.143091 -0.506438 15 1 0 2.474453 0.128446 0.003997 16 1 0 1.423766 0.107880 1.428977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105747 0.000000 3 H 1.107617 1.766905 0.000000 4 C 1.540759 2.177660 2.166589 0.000000 5 H 2.166595 2.874550 2.250388 1.107617 0.000000 6 H 2.177662 2.284285 2.874358 1.105746 1.766908 7 C 2.594379 3.341105 3.324075 1.540031 2.163795 8 H 3.022418 3.496261 3.969048 2.179089 3.057098 9 H 3.516075 4.245778 4.098799 2.176575 2.379521 10 C 2.898267 3.860674 3.415682 2.517668 2.941901 11 H 3.939439 4.928834 4.341934 3.409237 3.627622 12 C 2.517717 3.442305 2.942151 2.898207 3.415352 13 C 1.540034 2.168159 2.163802 2.594400 3.323897 14 H 3.409303 4.303274 3.627896 3.939362 4.341537 15 H 2.176571 2.592828 2.379409 3.516043 4.098517 16 H 2.179083 2.391840 3.057044 3.022614 3.969084 6 7 8 9 10 6 H 0.000000 7 C 2.168167 0.000000 8 H 2.391979 1.110878 0.000000 9 H 2.592699 1.105959 1.770576 0.000000 10 C 3.442324 1.500341 2.133472 2.160542 0.000000 11 H 4.303235 2.213179 2.813161 2.405293 1.084308 12 C 3.860755 2.456732 2.891447 3.359759 1.337655 13 C 3.341317 2.829228 3.047917 3.901927 2.456741 14 H 4.928901 3.471560 3.887583 4.277708 2.134932 15 H 4.245942 3.901911 4.150479 4.948990 3.359756 16 H 3.496751 3.048001 2.847421 4.150556 2.891472 11 12 13 14 15 11 H 0.000000 12 C 2.134935 0.000000 13 C 3.471568 1.500340 0.000000 14 H 2.528466 1.084310 2.213174 0.000000 15 H 4.277704 2.160535 1.105960 2.405284 0.000000 16 H 3.887588 2.133456 1.110879 2.813104 1.770575 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.770690 -1.214112 -0.175467 2 1 0 1.142580 -2.052618 0.442013 3 1 0 1.125644 -1.414159 -1.205420 4 6 0 -0.770069 -1.214457 -0.175616 5 1 0 -1.124744 -1.414376 -1.205691 6 1 0 -1.141705 -2.053292 0.441568 7 6 0 -1.414628 0.094092 0.318283 8 1 0 -1.423655 0.107020 1.429049 9 1 0 -2.474537 0.127158 0.004205 10 6 0 -0.669178 1.301182 -0.169840 11 1 0 -1.264814 2.142438 -0.506337 12 6 0 0.668477 1.301523 -0.169892 13 6 0 1.414600 0.094843 0.318212 14 1 0 1.263652 2.143088 -0.506438 15 1 0 2.474453 0.128440 0.003997 16 1 0 1.423766 0.107876 1.428977 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088535 4.6008554 2.5802369 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4656774387 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Ethene + Butadiene\product_reoptimise_pm6_cyclohexadiene.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=895124. 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) = -0.178023344412E-02 A.U. after 2 cycles NFock= 1 Conv=0.42D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.62D-01 Max=3.20D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=1.85D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.90D-03 Max=5.36D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.00D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.04D-04 Max=4.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.75D-05 Max=9.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=9.79D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.70D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.17D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=1.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.84 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243393 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877796 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871827 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243391 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871823 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877797 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859152 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871310 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156160 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865572 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156156 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.254794 0.000000 0.000000 0.000000 14 H 0.000000 0.865573 0.000000 0.000000 15 H 0.000000 0.000000 0.871309 0.000000 16 H 0.000000 0.000000 0.000000 0.859153 Mulliken charges: 1 1 C -0.243393 2 H 0.122204 3 H 0.128173 4 C -0.243391 5 H 0.128177 6 H 0.122203 7 C -0.254794 8 H 0.140848 9 H 0.128690 10 C -0.156160 11 H 0.134428 12 C -0.156156 13 C -0.254794 14 H 0.134427 15 H 0.128691 16 H 0.140847 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006984 4 C 0.006989 7 C 0.014744 10 C -0.021732 12 C -0.021729 13 C 0.014743 APT charges: 1 1 C -0.218683 2 H 0.111870 3 H 0.116735 4 C -0.218682 5 H 0.116735 6 H 0.111873 7 C -0.271749 8 H 0.129669 9 H 0.129018 10 C -0.143342 11 H 0.146465 12 C -0.143331 13 C -0.271754 14 H 0.146463 15 H 0.129019 16 H 0.129667 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009922 4 C 0.009926 7 C -0.013062 10 C 0.003123 12 C 0.003132 13 C -0.013068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656774387D+02 E-N=-2.509985873123D+02 KE=-2.116451063922D+01 Exact polarizability: 57.668 0.005 38.400 0.000 -2.597 29.442 Approx polarizability: 41.070 0.004 25.545 0.000 -2.189 20.649 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 --- -43.2552 -2.4190 -0.8914 -0.0043 0.2585 0.6199 Low frequencies --- 3.2176 170.1314 366.9294 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6170275 2.1082848 5.5104627 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 -- -43.2544 170.1314 366.9293 Red. masses -- 1.6150 1.7783 1.9820 Frc consts -- 0.0018 0.0303 0.1572 IR Inten -- 0.2870 0.0049 1.1683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.14 0.00 -0.03 0.06 -0.05 0.02 0.00 2 1 -0.17 0.08 0.41 -0.02 0.04 0.17 -0.05 0.03 0.01 3 1 0.16 -0.33 0.25 -0.02 -0.19 0.08 -0.07 0.00 0.00 4 6 0.00 0.05 -0.14 0.00 -0.03 0.06 -0.05 -0.02 0.00 5 1 0.16 0.33 -0.25 0.02 -0.19 0.08 -0.07 0.00 0.00 6 1 -0.17 -0.08 -0.41 0.02 0.04 0.17 -0.05 -0.03 -0.01 7 6 0.02 -0.02 0.06 -0.08 0.00 -0.13 0.04 -0.01 0.03 8 1 0.15 -0.11 0.06 -0.38 0.01 -0.13 0.33 0.09 0.04 9 1 -0.01 0.00 0.18 0.00 0.00 -0.41 -0.04 -0.01 0.31 10 6 -0.02 0.00 0.04 0.00 0.03 0.08 0.00 -0.07 -0.19 11 1 -0.04 0.00 0.08 0.03 0.11 0.23 -0.01 -0.18 -0.45 12 6 -0.02 0.00 -0.04 0.00 0.03 0.08 0.00 0.07 0.19 13 6 0.02 0.02 -0.06 0.08 0.00 -0.13 0.04 0.01 -0.03 14 1 -0.04 0.00 -0.08 -0.03 0.11 0.23 -0.01 0.18 0.45 15 1 -0.01 0.00 -0.18 0.00 0.00 -0.41 -0.04 0.01 -0.31 16 1 0.15 0.11 -0.06 0.38 0.01 -0.13 0.33 -0.09 -0.04 4 5 6 A A A Frequencies -- 451.6906 507.7568 680.6425 Red. masses -- 2.9857 4.6303 1.8407 Frc consts -- 0.3589 0.7033 0.5024 IR Inten -- 8.4140 0.1217 4.1944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.14 0.00 0.20 -0.19 -0.06 0.02 -0.05 -0.06 2 1 0.02 -0.01 0.17 0.12 -0.22 -0.06 0.00 0.07 0.14 3 1 0.07 -0.28 0.07 0.18 -0.27 -0.05 0.03 -0.30 0.01 4 6 0.02 -0.14 0.00 0.20 0.19 0.06 0.02 0.05 0.06 5 1 -0.07 -0.28 0.07 0.18 0.27 0.05 0.03 0.30 -0.01 6 1 -0.02 -0.01 0.17 0.12 0.22 0.06 0.00 -0.07 -0.14 7 6 0.20 -0.01 -0.06 -0.03 0.15 0.03 -0.06 -0.01 0.09 8 1 0.38 -0.01 -0.05 -0.01 0.27 0.03 -0.43 0.07 0.06 9 1 0.15 -0.02 0.10 -0.05 -0.11 0.05 0.02 0.00 -0.25 10 6 0.00 0.16 0.01 -0.18 0.14 -0.10 0.07 -0.12 -0.01 11 1 -0.09 0.18 0.26 -0.06 0.16 -0.20 0.01 -0.22 -0.20 12 6 0.00 0.16 0.01 -0.18 -0.14 0.10 0.07 0.12 0.01 13 6 -0.20 -0.01 -0.06 -0.03 -0.15 -0.03 -0.06 0.01 -0.09 14 1 0.09 0.18 0.26 -0.06 -0.16 0.20 0.01 0.22 0.20 15 1 -0.15 -0.02 0.10 -0.05 0.11 -0.05 0.02 0.00 0.25 16 1 -0.38 -0.01 -0.05 -0.01 -0.27 -0.03 -0.43 -0.07 -0.06 7 8 9 A A A Frequencies -- 746.6217 776.8243 910.6713 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3561 43.5988 1.2586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.06 0.01 0.02 0.04 0.08 -0.10 0.03 2 1 0.23 -0.19 -0.33 0.07 -0.04 -0.10 0.27 -0.09 -0.13 3 1 -0.22 0.34 -0.11 -0.10 0.13 -0.04 -0.15 0.00 -0.07 4 6 0.02 -0.04 0.06 -0.01 0.02 0.04 -0.08 -0.10 0.03 5 1 0.22 0.34 -0.11 0.10 0.13 -0.04 0.15 0.00 -0.07 6 1 -0.23 -0.19 -0.33 -0.07 -0.04 -0.10 -0.27 -0.09 -0.13 7 6 0.05 -0.01 0.01 -0.04 -0.01 -0.02 -0.12 0.04 -0.06 8 1 -0.19 0.07 0.00 0.16 0.12 -0.01 0.26 -0.05 -0.03 9 1 0.11 -0.05 -0.24 -0.09 -0.04 0.18 -0.20 0.15 0.33 10 6 0.00 0.04 -0.01 0.00 -0.04 -0.06 -0.01 0.06 0.05 11 1 -0.04 -0.02 -0.06 0.02 0.22 0.56 0.08 -0.01 -0.29 12 6 0.00 0.04 -0.01 0.00 -0.04 -0.06 0.01 0.06 0.05 13 6 -0.05 -0.01 0.01 0.04 -0.01 -0.02 0.12 0.04 -0.06 14 1 0.04 -0.02 -0.06 -0.02 0.22 0.56 -0.08 -0.01 -0.29 15 1 -0.11 -0.05 -0.24 0.09 -0.04 0.18 0.20 0.15 0.33 16 1 0.19 0.07 0.00 -0.16 0.12 -0.01 -0.26 -0.05 -0.03 10 11 12 A A A Frequencies -- 913.0245 939.2887 987.4064 Red. masses -- 2.0300 1.4094 2.3337 Frc consts -- 0.9970 0.7326 1.3406 IR Inten -- 0.4967 0.1220 8.2434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 -0.07 -0.01 0.01 0.04 -0.12 0.12 0.07 2 1 -0.10 0.28 0.26 -0.01 -0.05 -0.06 0.01 0.11 0.00 3 1 -0.06 -0.24 0.02 -0.03 0.13 -0.01 -0.37 0.03 -0.04 4 6 -0.05 -0.10 0.07 -0.01 -0.01 -0.04 0.12 0.12 0.07 5 1 -0.06 0.24 -0.02 -0.03 -0.13 0.01 0.37 0.03 -0.04 6 1 -0.10 -0.28 -0.26 -0.01 0.05 0.06 -0.01 0.11 0.00 7 6 0.12 -0.01 0.03 0.04 0.01 0.02 0.03 -0.07 -0.12 8 1 -0.18 0.19 0.00 -0.08 -0.18 0.01 0.31 -0.11 -0.08 9 1 0.19 -0.10 -0.31 0.07 0.06 -0.10 -0.04 -0.29 0.15 10 6 -0.06 0.09 -0.06 -0.03 0.07 0.09 -0.01 -0.02 0.07 11 1 -0.04 0.12 0.04 -0.02 -0.20 -0.60 -0.01 -0.14 -0.21 12 6 -0.06 -0.09 0.06 -0.03 -0.07 -0.09 0.01 -0.02 0.07 13 6 0.12 0.01 -0.03 0.04 -0.01 -0.02 -0.03 -0.07 -0.12 14 1 -0.04 -0.12 -0.04 -0.02 0.20 0.60 0.01 -0.14 -0.21 15 1 0.19 0.10 0.31 0.07 -0.06 0.10 0.04 -0.29 0.15 16 1 -0.18 -0.19 0.00 -0.08 0.18 -0.01 -0.31 -0.11 -0.08 13 14 15 A A A Frequencies -- 989.4734 1048.8269 1075.1924 Red. masses -- 1.9427 1.9614 2.1215 Frc consts -- 1.1206 1.2712 1.4450 IR Inten -- 17.0371 2.9783 1.2714 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 -0.04 0.04 0.02 0.01 0.01 0.04 0.12 2 1 0.21 0.32 0.19 0.31 0.18 0.05 0.23 -0.02 -0.10 3 1 0.14 -0.08 0.04 -0.10 0.00 -0.03 -0.04 0.30 0.01 4 6 0.03 -0.11 0.04 -0.04 0.02 0.01 0.01 -0.04 -0.12 5 1 0.14 0.08 -0.04 0.10 0.00 -0.03 -0.04 -0.30 -0.01 6 1 0.21 -0.32 -0.19 -0.31 0.18 0.05 0.23 0.02 0.10 7 6 -0.13 0.02 0.01 0.10 0.08 -0.04 -0.01 0.03 0.14 8 1 0.10 0.03 0.01 0.08 -0.09 -0.02 -0.27 -0.23 0.09 9 1 -0.15 0.02 0.22 0.12 0.48 -0.11 0.07 0.22 -0.15 10 6 0.05 0.08 0.02 0.04 -0.14 0.04 -0.01 0.02 -0.11 11 1 0.30 0.16 -0.21 0.21 -0.01 0.03 0.13 0.21 0.14 12 6 0.05 -0.08 -0.02 -0.04 -0.14 0.04 -0.01 -0.02 0.11 13 6 -0.13 -0.02 -0.01 -0.10 0.08 -0.04 -0.01 -0.03 -0.14 14 1 0.30 -0.16 0.21 -0.21 -0.01 0.03 0.13 -0.21 -0.14 15 1 -0.15 -0.02 -0.22 -0.12 0.48 -0.11 0.07 -0.22 0.15 16 1 0.10 -0.03 -0.01 -0.08 -0.09 -0.02 -0.27 0.23 -0.09 16 17 18 A A A Frequencies -- 1117.7039 1143.1408 1157.8393 Red. masses -- 1.2246 1.1532 1.1816 Frc consts -- 0.9013 0.8879 0.9333 IR Inten -- 2.8575 1.3962 0.2469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 -0.01 0.00 0.06 0.01 0.06 -0.04 2 1 0.00 0.00 0.00 -0.08 -0.10 -0.07 -0.38 -0.11 -0.01 3 1 0.17 0.09 0.01 0.04 0.18 0.03 0.49 0.20 0.10 4 6 0.02 -0.03 -0.03 -0.01 0.00 -0.06 0.01 -0.06 0.04 5 1 -0.17 0.09 0.01 0.04 -0.18 -0.03 0.49 -0.20 -0.10 6 1 0.00 0.00 0.00 -0.08 0.10 0.07 -0.38 0.11 0.01 7 6 0.02 0.05 -0.02 -0.01 -0.02 0.04 0.00 0.04 0.03 8 1 0.05 0.52 -0.01 -0.07 0.41 0.03 -0.01 0.06 0.02 9 1 0.00 -0.31 0.01 -0.01 -0.50 0.01 0.01 0.18 -0.01 10 6 0.00 -0.04 0.05 0.02 0.01 0.02 -0.01 -0.02 0.00 11 1 0.25 0.07 -0.10 0.12 0.05 -0.04 -0.08 -0.05 0.03 12 6 0.00 -0.04 0.05 0.02 -0.01 -0.02 -0.01 0.02 0.00 13 6 -0.02 0.05 -0.02 -0.01 0.02 -0.04 0.00 -0.04 -0.03 14 1 -0.25 0.07 -0.10 0.12 -0.05 0.04 -0.08 0.05 -0.03 15 1 0.00 -0.31 0.01 -0.02 0.50 -0.01 0.01 -0.18 0.01 16 1 -0.06 0.52 -0.01 -0.07 -0.41 -0.03 -0.01 -0.06 -0.02 19 20 21 A A A Frequencies -- 1164.2745 1173.3469 1177.0887 Red. masses -- 1.2025 1.3316 1.3040 Frc consts -- 0.9604 1.0801 1.0645 IR Inten -- 3.2485 2.3946 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.05 -0.10 -0.03 0.01 0.01 0.04 0.06 2 1 0.42 0.29 0.11 -0.16 -0.11 -0.05 0.29 0.12 0.02 3 1 -0.26 -0.24 -0.08 0.00 0.02 0.02 -0.06 0.01 0.02 4 6 0.03 -0.02 -0.05 0.10 -0.03 0.01 0.01 -0.04 -0.06 5 1 0.26 -0.24 -0.08 0.00 0.02 0.02 -0.06 -0.01 -0.02 6 1 -0.42 0.29 0.11 0.16 -0.11 -0.05 0.29 -0.12 -0.02 7 6 -0.02 0.02 0.06 -0.02 0.04 0.02 0.01 0.08 -0.01 8 1 -0.10 -0.05 0.05 0.04 -0.33 0.02 0.03 0.45 -0.01 9 1 0.00 -0.27 -0.02 0.01 0.03 -0.04 0.01 0.24 0.00 10 6 -0.01 0.01 -0.02 0.00 0.00 -0.02 -0.01 -0.03 0.04 11 1 0.03 0.06 0.04 0.47 0.32 -0.06 -0.29 -0.21 0.05 12 6 0.01 0.01 -0.02 0.00 0.00 -0.02 -0.01 0.03 -0.04 13 6 0.02 0.02 0.06 0.02 0.04 0.02 0.01 -0.08 0.01 14 1 -0.03 0.06 0.04 -0.47 0.32 -0.06 -0.28 0.21 -0.05 15 1 0.00 -0.27 -0.02 -0.01 0.03 -0.04 0.01 -0.24 0.00 16 1 0.10 -0.05 0.05 -0.04 -0.33 0.02 0.03 -0.45 0.01 22 23 24 A A A Frequencies -- 1240.6960 1258.4828 1272.6707 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0795 0.0714 35.4175 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.19 0.08 0.03 -0.01 0.04 0.01 2 1 0.22 0.15 0.11 0.02 0.03 0.05 0.07 -0.12 -0.23 3 1 0.39 0.34 0.08 -0.01 0.01 -0.02 0.06 -0.25 0.08 4 6 0.00 -0.01 0.02 -0.19 0.08 0.03 -0.01 -0.04 -0.01 5 1 -0.39 0.34 0.08 0.01 0.01 -0.02 0.06 0.25 -0.08 6 1 -0.22 0.15 0.11 -0.02 0.03 0.05 0.07 0.12 0.23 7 6 0.00 0.02 -0.03 0.06 -0.11 -0.01 -0.04 0.03 0.03 8 1 0.00 -0.30 -0.02 -0.18 -0.11 0.00 0.41 -0.07 0.02 9 1 -0.03 -0.20 0.03 0.01 -0.25 0.07 0.10 -0.11 -0.40 10 6 -0.01 0.00 -0.01 -0.01 0.04 -0.01 0.00 -0.02 0.01 11 1 -0.08 -0.04 0.03 0.45 0.31 -0.14 0.02 0.00 0.00 12 6 0.01 0.00 -0.01 0.01 0.04 -0.01 0.00 0.02 -0.01 13 6 0.00 0.02 -0.03 -0.06 -0.11 -0.01 -0.04 -0.03 -0.03 14 1 0.08 -0.04 0.03 -0.45 0.31 -0.14 0.02 0.00 0.00 15 1 0.03 -0.20 0.03 -0.01 -0.25 0.07 0.10 0.11 0.40 16 1 0.00 -0.30 -0.02 0.18 -0.11 0.00 0.41 0.07 -0.02 25 26 27 A A A Frequencies -- 1277.9467 1281.1605 1287.8746 Red. masses -- 1.1161 1.1260 1.0874 Frc consts -- 1.0740 1.0889 1.0626 IR Inten -- 0.4137 15.9096 22.2603 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.01 0.04 0.02 0.00 0.02 -0.05 -0.02 2 1 -0.14 0.16 0.35 0.02 0.00 -0.01 -0.26 0.15 0.39 3 1 -0.17 0.35 -0.15 0.02 -0.01 0.01 -0.29 0.36 -0.19 4 6 0.03 0.05 0.01 -0.04 0.02 0.00 -0.02 -0.05 -0.02 5 1 -0.17 -0.35 0.15 -0.03 -0.01 0.01 0.29 0.36 -0.19 6 1 -0.14 -0.16 -0.35 -0.02 0.00 -0.01 0.26 0.15 0.39 7 6 -0.03 0.01 0.02 -0.05 -0.01 0.03 0.00 0.01 0.01 8 1 0.28 0.02 0.02 0.49 -0.02 0.03 0.02 0.01 0.00 9 1 0.06 0.01 -0.26 0.12 -0.09 -0.48 0.01 0.01 -0.02 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.03 -0.01 -0.02 0.04 -0.01 0.03 0.00 0.01 0.01 14 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.06 -0.01 0.26 -0.12 -0.09 -0.48 -0.01 0.01 -0.02 16 1 0.28 -0.02 -0.02 -0.49 -0.02 0.03 -0.02 0.01 0.00 28 29 30 A A A Frequencies -- 1300.5478 1322.9229 1339.9967 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3792 5.1778 28.6369 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 2 1 -0.16 0.02 0.09 0.24 0.12 0.01 -0.26 -0.23 -0.13 3 1 -0.22 -0.03 -0.07 0.28 0.12 0.07 -0.17 -0.15 -0.03 4 6 0.04 -0.08 -0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 5 1 -0.22 0.03 0.07 0.28 -0.12 -0.07 0.17 -0.15 -0.03 6 1 -0.16 -0.02 -0.09 0.24 -0.12 -0.01 0.26 -0.23 -0.13 7 6 0.00 0.16 -0.01 -0.02 -0.02 0.01 0.04 0.15 -0.02 8 1 -0.12 -0.34 -0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 9 1 -0.05 -0.41 0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 10 6 0.02 -0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 11 1 -0.19 -0.13 0.07 -0.43 -0.24 0.10 -0.14 -0.12 0.07 12 6 0.02 0.03 0.00 0.08 -0.10 0.04 0.00 -0.05 0.01 13 6 0.00 -0.16 0.01 -0.02 0.02 -0.01 -0.04 0.15 -0.02 14 1 -0.19 0.13 -0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 15 1 -0.05 0.41 -0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 16 1 -0.12 0.34 0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 31 32 33 A A A Frequencies -- 1358.4530 1786.2637 2655.9738 Red. masses -- 1.8087 8.9570 1.0760 Frc consts -- 1.9665 16.8386 4.4722 IR Inten -- 3.8542 0.5646 1.1736 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 0.03 -0.01 0.00 0.00 0.00 0.02 -0.05 2 1 -0.35 -0.23 -0.10 0.02 0.01 0.01 0.15 -0.33 0.22 3 1 -0.32 -0.18 -0.07 0.01 0.01 0.00 -0.15 0.10 0.42 4 6 0.08 -0.06 -0.03 0.01 0.00 0.00 0.00 -0.02 0.05 5 1 -0.32 0.17 0.07 -0.01 0.01 0.00 -0.15 -0.10 -0.42 6 1 -0.35 0.23 0.10 -0.02 0.01 0.01 0.15 0.33 -0.22 7 6 -0.06 -0.09 0.02 -0.05 -0.02 0.01 -0.01 0.00 -0.02 8 1 0.01 0.11 0.00 0.00 -0.07 -0.03 -0.01 0.00 0.28 9 1 -0.03 0.18 0.02 -0.01 -0.21 0.11 0.19 -0.01 0.04 10 6 0.06 0.10 -0.04 0.59 0.06 -0.03 0.00 0.00 0.00 11 1 -0.27 -0.14 0.05 0.12 -0.24 0.09 -0.01 0.01 -0.01 12 6 0.06 -0.10 0.04 -0.59 0.06 -0.03 0.00 0.00 0.00 13 6 -0.06 0.09 -0.02 0.05 -0.02 0.01 -0.01 0.00 0.02 14 1 -0.27 0.14 -0.05 -0.12 -0.24 0.09 -0.01 -0.02 0.01 15 1 -0.03 -0.18 -0.02 0.01 -0.21 0.11 0.19 0.01 -0.04 16 1 0.01 -0.11 0.00 0.00 -0.07 -0.03 -0.01 0.00 -0.28 34 35 36 A A A Frequencies -- 2667.1400 2675.5288 2688.3131 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5767 7.1257 94.2653 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.00 -0.01 0.03 0.00 0.02 -0.05 2 1 0.07 -0.16 0.10 -0.09 0.21 -0.14 0.16 -0.35 0.23 3 1 -0.09 0.05 0.24 0.07 -0.05 -0.20 -0.15 0.10 0.39 4 6 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 0.02 -0.05 5 1 0.09 0.05 0.24 0.07 0.05 0.20 0.15 0.10 0.39 6 1 -0.07 -0.16 0.10 -0.09 -0.21 0.14 -0.16 -0.35 0.23 7 6 0.03 0.00 0.04 -0.03 0.00 -0.04 -0.02 0.00 -0.02 8 1 0.03 0.00 -0.49 -0.03 0.00 0.46 -0.02 0.00 0.23 9 1 -0.37 0.01 -0.09 0.39 -0.01 0.09 0.23 -0.01 0.06 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.03 0.01 -0.03 0.04 -0.01 -0.02 0.02 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 0.00 0.04 -0.03 0.00 0.04 0.02 0.00 -0.02 14 1 -0.02 -0.03 0.01 -0.03 -0.04 0.01 0.02 0.02 -0.01 15 1 0.37 0.01 -0.09 0.39 0.01 -0.09 -0.23 -0.01 0.06 16 1 -0.03 0.00 -0.49 -0.03 0.00 -0.46 0.02 0.00 0.23 37 38 39 A A A Frequencies -- 2739.9554 2741.0037 2741.6121 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6465 43.8343 35.2422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.00 -0.01 -0.01 0.02 -0.03 -0.01 2 1 0.16 -0.38 0.29 -0.02 0.05 -0.04 -0.15 0.35 -0.27 3 1 0.15 -0.08 -0.45 -0.03 0.02 0.09 -0.15 0.08 0.45 4 6 -0.03 -0.03 -0.01 0.00 0.01 0.01 -0.02 -0.03 -0.01 5 1 0.15 0.08 0.45 -0.03 -0.02 -0.09 0.15 0.08 0.45 6 1 0.16 0.38 -0.29 -0.02 -0.04 0.04 0.15 0.35 -0.27 7 6 -0.01 -0.01 0.00 -0.04 0.00 0.02 0.01 -0.01 -0.01 8 1 0.00 0.00 -0.04 0.00 0.00 -0.45 0.00 0.00 0.16 9 1 0.11 -0.01 0.03 0.51 -0.01 0.16 -0.12 0.00 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.01 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.01 0.00 -0.04 0.00 -0.02 -0.01 -0.01 -0.01 14 1 0.01 0.01 0.00 0.01 0.02 -0.01 0.01 0.01 -0.01 15 1 0.11 0.01 -0.03 0.51 0.02 -0.16 0.12 0.00 -0.04 16 1 0.00 0.00 0.04 0.00 0.00 0.45 0.00 0.00 0.16 40 41 42 A A A Frequencies -- 2742.4817 2755.2090 2768.3255 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2217 73.0365 55.4438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.05 -0.13 0.10 0.00 -0.01 0.00 0.01 -0.01 0.01 3 1 0.03 -0.02 -0.11 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 -0.02 -0.11 0.00 0.00 0.00 -0.01 0.00 -0.02 6 1 -0.05 -0.13 0.10 0.00 0.01 0.00 -0.01 -0.01 0.01 7 6 0.04 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 0.00 8 1 0.00 0.00 0.43 0.00 0.00 -0.05 0.00 0.00 0.00 9 1 -0.50 0.01 -0.15 -0.01 0.00 0.00 -0.07 0.00 -0.02 10 6 0.00 0.01 0.00 0.03 -0.04 0.02 0.03 -0.04 0.02 11 1 0.03 -0.04 0.02 -0.39 0.54 -0.22 -0.39 0.54 -0.22 12 6 0.00 0.01 0.00 0.03 0.04 -0.02 -0.03 -0.04 0.02 13 6 -0.03 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 14 1 -0.03 -0.04 0.02 -0.39 -0.54 0.22 0.39 0.54 -0.22 15 1 0.49 0.02 -0.15 -0.01 0.00 0.00 0.07 0.00 -0.02 16 1 0.00 0.00 0.43 0.00 0.00 0.05 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 391.58138 392.26210 699.44788 X -0.00340 0.99999 0.00000 Y 0.99999 0.00340 -0.00316 Z 0.00316 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22119 0.22081 0.12383 Rotational constants (GHZ): 4.60885 4.60086 2.58024 1 imaginary frequencies ignored. Zero-point vibrational energy 355293.5 (Joules/Mol) 84.91718 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 244.78 527.93 649.88 730.55 979.29 (Kelvin) 1074.22 1117.68 1310.25 1313.64 1351.43 1420.66 1423.63 1509.03 1546.96 1608.12 1644.72 1665.87 1675.13 1688.18 1693.57 1785.08 1810.67 1831.09 1838.68 1843.30 1852.96 1871.20 1903.39 1927.95 1954.51 2570.03 3821.35 3837.41 3849.48 3867.88 3942.18 3943.69 3944.56 3945.81 3964.13 3983.00 Zero-point correction= 0.135324 (Hartree/Particle) Thermal correction to Energy= 0.140414 Thermal correction to Enthalpy= 0.141358 Thermal correction to Gibbs Free Energy= 0.106964 Sum of electronic and zero-point Energies= 0.133544 Sum of electronic and thermal Energies= 0.138633 Sum of electronic and thermal Enthalpies= 0.139577 Sum of electronic and thermal Free Energies= 0.105183 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.111 20.065 72.388 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.177 Vibrational 86.333 14.103 7.082 Vibration 1 0.625 1.879 2.434 Vibration 2 0.740 1.540 1.093 Vibration 3 0.810 1.357 0.791 Vibration 4 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.631269D-49 -49.199785 -113.286693 Total V=0 0.110883D+14 13.044867 30.036916 Vib (Bot) 0.184075D-61 -61.735006 -142.150105 Vib (Bot) 1 0.118448D+01 0.073528 0.169304 Vib (Bot) 2 0.497206D+00 -0.303463 -0.698750 Vib (Bot) 3 0.379135D+00 -0.421206 -0.969862 Vib (Bot) 4 0.321450D+00 -0.492887 -1.134914 Vib (V=0) 0.323330D+01 0.509646 1.173504 Vib (V=0) 1 0.178569D+01 0.251806 0.579804 Vib (V=0) 2 0.120513D+01 0.081035 0.186591 Vib (V=0) 3 0.112749D+01 0.052113 0.119994 Vib (V=0) 4 0.109442D+01 0.039182 0.090220 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117334D+06 5.069423 11.672778 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024640 0.000037000 0.000010407 2 1 -0.000004323 -0.000009336 0.000006400 3 1 0.000003533 -0.000001311 -0.000015795 4 6 0.000024573 0.000037579 0.000010374 5 1 -0.000003522 -0.000001303 -0.000015801 6 1 0.000004329 -0.000009372 0.000006255 7 6 0.000095560 -0.000017625 -0.000001516 8 1 0.000004949 0.000018123 0.000015565 9 1 -0.000051426 -0.000000801 -0.000024411 10 6 0.000059862 -0.000051400 0.000009623 11 1 -0.000017035 0.000024849 -0.000000212 12 6 -0.000060029 -0.000050886 0.000009808 13 6 -0.000095256 -0.000017590 -0.000001890 14 1 0.000017048 0.000024733 -0.000000183 15 1 0.000051272 -0.000000833 -0.000024365 16 1 -0.000004896 0.000018173 0.000015740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095560 RMS 0.000030936 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067018 RMS 0.000016152 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 --- -0.00009 0.00257 0.00759 0.01584 0.01699 Eigenvalues --- 0.02802 0.03003 0.03091 0.03261 0.03348 Eigenvalues --- 0.03451 0.03783 0.04395 0.06535 0.06653 Eigenvalues --- 0.07174 0.07498 0.07620 0.08535 0.09236 Eigenvalues --- 0.10095 0.10405 0.10470 0.14232 0.15534 Eigenvalues --- 0.16529 0.24311 0.24744 0.25319 0.25329 Eigenvalues --- 0.25404 0.25425 0.26118 0.27132 0.27487 Eigenvalues --- 0.27925 0.33252 0.34589 0.35932 0.37468 Eigenvalues --- 0.43486 0.71418 Eigenvalue 1 is -9.46D-05 should be greater than 0.000000 Eigenvector: D4 D5 D1 D6 D7 1 -0.24197 -0.23750 -0.23750 -0.23504 -0.23504 D2 D3 D8 D9 D15 1 -0.23303 -0.23057 -0.23057 -0.22811 0.16985 Angle between quadratic step and forces= 67.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015207 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 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R2 2.09309 0.00002 0.00000 0.00007 0.00007 2.09317 R3 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R4 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91011 R5 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R6 2.08956 0.00001 0.00000 0.00005 0.00005 2.08960 R7 2.91024 -0.00003 0.00000 -0.00014 -0.00014 2.91010 R8 2.09926 0.00002 0.00000 0.00006 0.00006 2.09931 R9 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R10 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R11 2.04905 0.00003 0.00000 0.00011 0.00011 2.04916 R12 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 R13 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R14 2.04905 0.00003 0.00000 0.00012 0.00012 2.04916 R15 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R16 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 A1 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A2 1.91368 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A3 1.90170 0.00001 0.00000 0.00006 0.00006 1.90176 A4 1.89688 0.00001 0.00000 0.00001 0.00001 1.89689 A5 1.89400 0.00000 0.00000 0.00001 0.00001 1.89401 A6 2.00241 -0.00001 0.00000 -0.00002 -0.00002 2.00239 A7 1.89689 0.00000 0.00000 0.00002 0.00002 1.89691 A8 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91364 A9 2.00239 -0.00001 0.00000 -0.00004 -0.00004 2.00235 A10 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A11 1.89399 0.00000 0.00000 0.00000 0.00000 1.89400 A12 1.90172 0.00001 0.00000 0.00007 0.00007 1.90179 A13 1.91130 0.00001 0.00000 0.00020 0.00020 1.91150 A14 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91278 A15 1.95123 0.00001 0.00000 0.00003 0.00003 1.95125 A16 1.85024 0.00000 0.00000 0.00005 0.00005 1.85029 A17 1.89651 -0.00001 0.00000 -0.00015 -0.00015 1.89636 A18 1.93876 0.00000 0.00000 -0.00004 -0.00004 1.93872 A19 2.04006 0.00000 0.00000 0.00001 0.00001 2.04007 A20 2.09102 0.00000 0.00000 -0.00005 -0.00005 2.09097 A21 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A22 2.09103 0.00000 0.00000 -0.00004 -0.00004 2.09099 A23 2.15209 0.00000 0.00000 0.00004 0.00004 2.15213 A24 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 A25 1.95128 0.00001 0.00000 0.00008 0.00008 1.95137 A26 1.91286 -0.00001 0.00000 -0.00010 -0.00010 1.91276 A27 1.91129 0.00001 0.00000 0.00019 0.00019 1.91148 A28 1.93875 0.00000 0.00000 -0.00005 -0.00005 1.93871 A29 1.89649 -0.00001 0.00000 -0.00017 -0.00017 1.89632 A30 1.85024 0.00000 0.00000 0.00004 0.00004 1.85028 D1 -2.01383 0.00000 0.00000 -0.00025 -0.00025 -2.01408 D2 -0.00027 0.00000 0.00000 -0.00026 -0.00026 -0.00053 D3 2.14601 0.00000 0.00000 -0.00024 -0.00024 2.14577 D4 -0.00028 0.00000 0.00000 -0.00027 -0.00027 -0.00055 D5 2.01329 0.00000 0.00000 -0.00029 -0.00029 2.01300 D6 -2.12362 0.00000 0.00000 -0.00026 -0.00026 -2.12388 D7 2.12308 0.00000 0.00000 -0.00027 -0.00027 2.12281 D8 -2.14654 0.00000 0.00000 -0.00029 -0.00029 -2.14682 D9 -0.00026 0.00000 0.00000 -0.00026 -0.00026 -0.00052 D10 -2.83879 0.00000 0.00000 0.00019 0.00019 -2.83860 D11 1.28686 0.00001 0.00000 0.00026 0.00026 1.28711 D12 -0.73593 0.00000 0.00000 0.00015 0.00015 -0.73578 D13 1.43884 0.00000 0.00000 0.00015 0.00015 1.43899 D14 -0.71870 0.00000 0.00000 0.00022 0.00022 -0.71848 D15 -2.74149 -0.00001 0.00000 0.00012 0.00012 -2.74137 D16 -0.68609 -0.00001 0.00000 0.00015 0.00015 -0.68594 D17 -2.84363 0.00000 0.00000 0.00022 0.00022 -2.84341 D18 1.41676 -0.00001 0.00000 0.00012 0.00012 1.41688 D19 -1.41638 0.00001 0.00000 0.00026 0.00026 -1.41612 D20 2.84399 0.00000 0.00000 0.00014 0.00014 2.84413 D21 0.68647 0.00001 0.00000 0.00023 0.00023 0.68670 D22 2.74188 0.00001 0.00000 0.00026 0.00026 2.74214 D23 0.71907 0.00000 0.00000 0.00014 0.00014 0.71921 D24 -1.43845 0.00000 0.00000 0.00023 0.00023 -1.43822 D25 0.73631 0.00000 0.00000 0.00022 0.00022 0.73653 D26 -1.28650 -0.00001 0.00000 0.00010 0.00010 -1.28640 D27 2.83916 0.00000 0.00000 0.00019 0.00019 2.83935 D28 2.41994 0.00000 0.00000 0.00019 0.00019 2.42013 D29 -0.72526 -0.00001 0.00000 -0.00007 -0.00007 -0.72533 D30 -1.75178 0.00001 0.00000 0.00036 0.00036 -1.75142 D31 1.38620 0.00000 0.00000 0.00010 0.00010 1.38630 D32 0.27709 0.00000 0.00000 0.00031 0.00031 0.27740 D33 -2.86811 0.00000 0.00000 0.00005 0.00005 -2.86806 D34 -0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00007 D35 -3.13774 0.00001 0.00000 0.00027 0.00027 -3.13747 D36 3.13771 -0.00001 0.00000 -0.00031 -0.00031 3.13740 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.72519 0.00001 0.00000 0.00000 0.00000 0.72519 D39 2.86806 0.00000 0.00000 -0.00010 -0.00010 2.86796 D40 -1.38627 0.00000 0.00000 -0.00018 -0.00018 -1.38645 D41 -2.42004 0.00000 0.00000 -0.00029 -0.00029 -2.42033 D42 -0.27717 0.00000 0.00000 -0.00039 -0.00039 -0.27756 D43 1.75168 -0.00001 0.00000 -0.00047 -0.00047 1.75121 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000500 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-4.872044D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5408 -DE/DX = -0.0001 ! ! R4 R(1,13) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1076 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1057 -DE/DX = 0.0 ! ! R7 R(4,7) 1.54 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1109 -DE/DX = 0.0 ! ! R9 R(7,9) 1.106 -DE/DX = 0.0001 ! ! R10 R(7,10) 1.5003 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0843 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3377 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.5003 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0843 -DE/DX = 0.0 ! ! R15 R(13,15) 1.106 -DE/DX = 0.0001 ! ! R16 R(13,16) 1.1109 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9341 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6461 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.9595 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6833 -DE/DX = 0.0 ! ! A5 A(3,1,13) 108.5181 -DE/DX = 0.0 ! ! A6 A(4,1,13) 114.7296 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.6837 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6462 -DE/DX = 0.0 ! ! A9 A(1,4,7) 114.7282 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9344 -DE/DX = 0.0 ! ! A11 A(5,4,7) 108.5178 -DE/DX = 0.0 ! ! A12 A(6,4,7) 108.9603 -DE/DX = 0.0 ! ! A13 A(4,7,8) 109.5096 -DE/DX = 0.0 ! ! A14 A(4,7,9) 109.5991 -DE/DX = 0.0 ! ! A15 A(4,7,10) 111.7972 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.0111 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.6619 -DE/DX = 0.0 ! ! A18 A(9,7,10) 111.0829 -DE/DX = 0.0 ! ! A19 A(7,10,11) 116.887 -DE/DX = 0.0 ! ! A20 A(7,10,12) 119.8065 -DE/DX = 0.0 ! ! A21 A(11,10,12) 123.3062 -DE/DX = 0.0 ! ! A22 A(10,12,13) 119.8073 -DE/DX = 0.0 ! ! A23 A(10,12,14) 123.3058 -DE/DX = 0.0 ! ! A24 A(13,12,14) 116.8865 -DE/DX = 0.0 ! ! A25 A(1,13,12) 111.8004 -DE/DX = 0.0 ! ! A26 A(1,13,15) 109.5985 -DE/DX = 0.0 ! ! A27 A(1,13,16) 109.5089 -DE/DX = 0.0 ! ! A28 A(12,13,15) 111.0823 -DE/DX = 0.0 ! ! A29 A(12,13,16) 108.6607 -DE/DX = 0.0 ! ! A30 A(15,13,16) 106.0108 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -115.3842 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0152 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 122.9574 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -0.0159 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 115.353 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -121.6744 -DE/DX = 0.0 ! ! D7 D(13,1,4,5) 121.6435 -DE/DX = 0.0 ! ! D8 D(13,1,4,6) -122.9875 -DE/DX = 0.0 ! ! D9 D(13,1,4,7) -0.0149 -DE/DX = 0.0 ! ! D10 D(2,1,13,12) -162.6504 -DE/DX = 0.0 ! ! D11 D(2,1,13,15) 73.7315 -DE/DX = 0.0 ! ! D12 D(2,1,13,16) -42.1658 -DE/DX = 0.0 ! ! D13 D(3,1,13,12) 82.4394 -DE/DX = 0.0 ! ! D14 D(3,1,13,15) -41.1787 -DE/DX = 0.0 ! ! D15 D(3,1,13,16) -157.076 -DE/DX = 0.0 ! ! D16 D(4,1,13,12) -39.31 -DE/DX = 0.0 ! ! D17 D(4,1,13,15) -162.9281 -DE/DX = 0.0 ! ! D18 D(4,1,13,16) 81.1746 -DE/DX = 0.0 ! ! D19 D(1,4,7,8) -81.1528 -DE/DX = 0.0 ! ! D20 D(1,4,7,9) 162.9488 -DE/DX = 0.0 ! ! D21 D(1,4,7,10) 39.3317 -DE/DX = 0.0 ! ! D22 D(5,4,7,8) 157.0983 -DE/DX = 0.0 ! ! D23 D(5,4,7,9) 41.1999 -DE/DX = 0.0 ! ! D24 D(5,4,7,10) -82.4172 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) 42.1875 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) -73.7109 -DE/DX = 0.0 ! ! D27 D(6,4,7,10) 162.672 -DE/DX = 0.0 ! ! D28 D(4,7,10,11) 138.6523 -DE/DX = 0.0 ! ! D29 D(4,7,10,12) -41.5544 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) -100.3698 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) 79.4235 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) 15.876 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) -164.3307 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) -0.0021 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) -179.7795 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) 179.7774 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) -0.0001 -DE/DX = 0.0 ! ! D38 D(10,12,13,1) 41.5505 -DE/DX = 0.0 ! ! D39 D(10,12,13,15) 164.3279 -DE/DX = 0.0 ! ! D40 D(10,12,13,16) -79.4277 -DE/DX = 0.0 ! ! D41 D(14,12,13,1) -138.658 -DE/DX = 0.0 ! ! D42 D(14,12,13,15) -15.8806 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 11 18:41:21 2016.