Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14896. 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 04-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\ts 2try.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq ram1 scrf=check guess=tcheck geom=connectivity opt=noeigen ----------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,40=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=700000,70=2,71=1,116=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,70=5,71=1,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=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 1.45689 -0.68918 -0.25217 C -0.38089 -1.41467 0.51236 C -0.38619 1.4137 0.51235 C 1.45473 0.69381 -0.25218 H 2.00301 -1.23811 0.52946 H 1.30261 -1.23943 -1.19166 H 1.99839 1.24447 0.52988 H 1.29851 1.2437 -1.1915 H -0.27639 2.49779 0.37021 H -0.26768 -2.49846 0.37053 C -1.25391 -0.70088 -0.28648 H -1.84106 -1.2261 -1.05684 C -1.25633 0.69664 -0.28677 H -1.84475 1.21946 -1.0578 H -0.08722 -1.04701 1.50751 H -0.0912 1.04718 1.5075 Add virtual bond connecting atoms C2 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms C3 and C4 Dist= 4.01D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1186 estimate D2E/DX2 ! ! R2 R(1,4) 1.383 estimate D2E/DX2 ! ! R3 R(1,5) 1.1002 estimate D2E/DX2 ! ! R4 R(1,6) 1.0996 estimate D2E/DX2 ! ! R5 R(2,10) 1.0989 estimate D2E/DX2 ! ! R6 R(2,11) 1.382 estimate D2E/DX2 ! ! R7 R(2,15) 1.1008 estimate D2E/DX2 ! ! R8 R(3,4) 2.1194 estimate D2E/DX2 ! ! R9 R(3,9) 1.0989 estimate D2E/DX2 ! ! R10 R(3,13) 1.382 estimate D2E/DX2 ! ! R11 R(3,16) 1.1008 estimate D2E/DX2 ! ! R12 R(4,7) 1.1002 estimate D2E/DX2 ! ! R13 R(4,8) 1.0996 estimate D2E/DX2 ! ! R14 R(11,12) 1.1018 estimate D2E/DX2 ! ! R15 R(11,13) 1.3975 estimate D2E/DX2 ! ! R16 R(13,14) 1.1018 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.9437 estimate D2E/DX2 ! ! A2 A(2,1,5) 90.1924 estimate D2E/DX2 ! ! A3 A(2,1,6) 90.8741 estimate D2E/DX2 ! ! A4 A(4,1,5) 119.9804 estimate D2E/DX2 ! ! A5 A(4,1,6) 120.011 estimate D2E/DX2 ! ! A6 A(5,1,6) 115.2728 estimate D2E/DX2 ! ! A7 A(1,2,10) 101.6421 estimate D2E/DX2 ! ! A8 A(1,2,11) 99.3535 estimate D2E/DX2 ! ! A9 A(1,2,15) 88.8796 estimate D2E/DX2 ! ! A10 A(10,2,11) 119.992 estimate D2E/DX2 ! ! A11 A(10,2,15) 114.7469 estimate D2E/DX2 ! ! A12 A(11,2,15) 121.2386 estimate D2E/DX2 ! ! A13 A(4,3,9) 101.6335 estimate D2E/DX2 ! ! A14 A(4,3,13) 99.3271 estimate D2E/DX2 ! ! A15 A(4,3,16) 88.8683 estimate D2E/DX2 ! ! A16 A(9,3,13) 119.9997 estimate D2E/DX2 ! ! A17 A(9,3,16) 114.7499 estimate D2E/DX2 ! ! A18 A(13,3,16) 121.2466 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.9391 estimate D2E/DX2 ! ! A20 A(1,4,7) 119.9825 estimate D2E/DX2 ! ! A21 A(1,4,8) 120.021 estimate D2E/DX2 ! ! A22 A(3,4,7) 90.1599 estimate D2E/DX2 ! ! A23 A(3,4,8) 90.853 estimate D2E/DX2 ! ! A24 A(7,4,8) 115.2859 estimate D2E/DX2 ! ! A25 A(2,11,12) 119.6425 estimate D2E/DX2 ! ! A26 A(2,11,13) 121.1793 estimate D2E/DX2 ! ! A27 A(12,11,13) 118.3982 estimate D2E/DX2 ! ! A28 A(3,13,11) 121.1744 estimate D2E/DX2 ! ! A29 A(3,13,14) 119.6478 estimate D2E/DX2 ! ! A30 A(11,13,14) 118.3964 estimate D2E/DX2 ! ! D1 D(4,1,2,10) 175.301 estimate D2E/DX2 ! ! D2 D(4,1,2,11) 51.8521 estimate D2E/DX2 ! ! D3 D(4,1,2,15) -69.646 estimate D2E/DX2 ! ! D4 D(5,1,2,10) -62.5038 estimate D2E/DX2 ! ! D5 D(5,1,2,11) 174.0473 estimate D2E/DX2 ! ! D6 D(5,1,2,15) 52.5492 estimate D2E/DX2 ! ! D7 D(6,1,2,10) 52.7756 estimate D2E/DX2 ! ! D8 D(6,1,2,11) -70.6734 estimate D2E/DX2 ! ! D9 D(6,1,2,15) 167.8285 estimate D2E/DX2 ! ! D10 D(2,1,4,3) -0.0094 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 102.2726 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -103.1836 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -102.3343 estimate D2E/DX2 ! ! D14 D(5,1,4,7) -0.0523 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 154.4915 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 103.1894 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -154.5286 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 0.0152 estimate D2E/DX2 ! ! D19 D(1,2,11,12) 109.9637 estimate D2E/DX2 ! ! D20 D(1,2,11,13) -59.7591 estimate D2E/DX2 ! ! D21 D(10,2,11,12) 0.6219 estimate D2E/DX2 ! ! D22 D(10,2,11,13) -169.101 estimate D2E/DX2 ! ! D23 D(15,2,11,12) -155.6357 estimate D2E/DX2 ! ! D24 D(15,2,11,13) 34.6415 estimate D2E/DX2 ! ! D25 D(9,3,4,1) -175.2851 estimate D2E/DX2 ! ! D26 D(9,3,4,7) 62.5325 estimate D2E/DX2 ! ! D27 D(9,3,4,8) -52.7591 estimate D2E/DX2 ! ! D28 D(13,3,4,1) -51.8402 estimate D2E/DX2 ! ! D29 D(13,3,4,7) -174.0226 estimate D2E/DX2 ! ! D30 D(13,3,4,8) 70.6858 estimate D2E/DX2 ! ! D31 D(16,3,4,1) 69.662 estimate D2E/DX2 ! ! D32 D(16,3,4,7) -52.5205 estimate D2E/DX2 ! ! D33 D(16,3,4,8) -167.812 estimate D2E/DX2 ! ! D34 D(4,3,13,11) 59.776 estimate D2E/DX2 ! ! D35 D(4,3,13,14) -109.9376 estimate D2E/DX2 ! ! D36 D(9,3,13,11) 169.0926 estimate D2E/DX2 ! ! D37 D(9,3,13,14) -0.621 estimate D2E/DX2 ! ! D38 D(16,3,13,11) -34.5965 estimate D2E/DX2 ! ! D39 D(16,3,13,14) 155.6899 estimate D2E/DX2 ! ! D40 D(2,11,13,3) -0.0336 estimate D2E/DX2 ! ! D41 D(2,11,13,14) 169.8052 estimate D2E/DX2 ! ! D42 D(12,11,13,3) -169.8808 estimate D2E/DX2 ! ! D43 D(12,11,13,14) -0.042 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 1.456886 -0.689175 -0.252169 2 6 0 -0.380887 -1.414665 0.512364 3 6 0 -0.386190 1.413699 0.512352 4 6 0 1.454729 0.693810 -0.252183 5 1 0 2.003013 -1.238111 0.529462 6 1 0 1.302610 -1.239433 -1.191659 7 1 0 1.998388 1.244468 0.529877 8 1 0 1.298512 1.243701 -1.191496 9 1 0 -0.276394 2.497790 0.370208 10 1 0 -0.267679 -2.498462 0.370526 11 6 0 -1.253908 -0.700883 -0.286477 12 1 0 -1.841059 -1.226097 -1.056842 13 6 0 -1.256333 0.696635 -0.286769 14 1 0 -1.844746 1.219455 -1.057796 15 1 0 -0.087221 -1.047013 1.507505 16 1 0 -0.091201 1.047179 1.507502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.118550 0.000000 3 C 2.898879 2.828369 0.000000 4 C 1.382987 2.898221 2.119372 0.000000 5 H 1.100242 2.390490 3.569409 2.154972 0.000000 6 H 1.099648 2.401783 3.576983 2.154805 1.858177 7 H 2.154947 3.568227 2.390640 1.100185 2.482583 8 H 2.154861 3.576371 2.402128 1.099588 3.101195 9 H 3.680810 3.916431 1.098869 2.576529 4.379271 10 H 2.575926 1.098886 3.916524 3.680361 2.601882 11 C 2.711036 1.381954 2.421264 3.046811 3.400280 12 H 3.436892 2.151759 3.398167 3.898171 4.158533 13 C 3.046838 2.421282 1.382000 2.711284 3.877217 14 H 3.897778 3.398069 2.151855 3.436837 4.833660 15 H 2.368284 1.100779 2.671108 2.916261 2.315635 16 H 2.916837 2.671122 1.100763 2.368810 3.250361 6 7 8 9 10 6 H 0.000000 7 H 3.101219 0.000000 8 H 2.483137 1.858212 0.000000 9 H 4.347358 2.602104 2.547938 0.000000 10 H 2.547819 4.378353 4.347028 4.996260 0.000000 11 C 2.764991 3.876629 3.333964 3.408559 2.153042 12 H 3.146587 4.833500 3.996866 4.283921 2.476251 13 C 3.333973 3.400035 2.764967 2.153151 3.408536 14 H 3.996236 4.158246 3.146194 2.476502 4.283708 15 H 3.042062 3.249062 3.801609 3.727581 1.852563 16 H 3.802206 2.315395 3.042123 1.852568 3.727657 11 12 13 14 15 11 C 0.000000 12 H 1.101843 0.000000 13 C 1.397520 2.152165 0.000000 14 H 2.152143 2.445555 1.101841 0.000000 15 H 2.167795 3.111896 2.761621 3.847927 0.000000 16 H 2.761516 3.847811 2.167907 3.112130 2.094196 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 -1.456887 0.689172 -0.252169 2 6 0 0.380884 1.414666 0.512364 3 6 0 0.386193 -1.413698 0.512352 4 6 0 -1.454727 -0.693813 -0.252183 5 1 0 -2.003016 1.238107 0.529462 6 1 0 -1.302613 1.239430 -1.191659 7 1 0 -1.998385 -1.244472 0.529877 8 1 0 -1.298509 -1.243704 -1.191496 9 1 0 0.276400 -2.497789 0.370208 10 1 0 0.267674 2.498463 0.370526 11 6 0 1.253907 0.700886 -0.286477 12 1 0 1.841056 1.226101 -1.056842 13 6 0 1.256335 -0.696632 -0.286769 14 1 0 1.844749 -1.219451 -1.057796 15 1 0 0.087219 1.047013 1.507505 16 1 0 0.091203 -1.047179 1.507502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764435 3.8587576 2.4543926 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 142.2014585609 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\ts 2try.chk" B after Tr= -0.128997 0.556999 -0.046845 Rot= 0.079209 0.232268 0.957995 0.148402 Ang= 170.91 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(RAM1) = 0.111654698008 A.U. after 18 cycles NFock= 17 Conv=0.30D-08 -V/T= 1.0052 ********************************************************************** 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 -- -1.36474 -1.17076 -1.10548 -0.89140 -0.80928 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53126 -0.51039 Alpha occ. eigenvalues -- -0.49730 -0.46890 -0.45569 -0.43863 -0.42476 Alpha occ. eigenvalues -- -0.32497 -0.32395 Alpha virt. eigenvalues -- 0.02317 0.03376 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16359 0.16855 0.16978 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20522 0.20545 0.20733 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212073 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169068 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169192 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212162 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895398 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892010 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 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.895395 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.891974 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897606 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897624 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165206 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878536 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 C 0.000000 0.000000 0.000000 0.000000 3 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.165080 0.000000 0.000000 0.000000 14 H 0.000000 0.878521 0.000000 0.000000 15 H 0.000000 0.000000 0.890089 0.000000 16 H 0.000000 0.000000 0.000000 0.890064 Mulliken charges: 1 1 C -0.212073 2 C -0.169068 3 C -0.169192 4 C -0.212162 5 H 0.104602 6 H 0.107990 7 H 0.104605 8 H 0.108026 9 H 0.102394 10 H 0.102376 11 C -0.165206 12 H 0.121464 13 C -0.165080 14 H 0.121479 15 H 0.109911 16 H 0.109936 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000518 2 C 0.043219 3 C 0.043138 4 C 0.000469 11 C -0.043742 13 C -0.043601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5466 Y= -0.0008 Z= 0.1263 Tot= 0.5610 N-N= 1.422014585609D+02 E-N=-2.403708429660D+02 KE=-2.140082986934D+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 -0.000037831 -0.000042015 0.000007053 2 6 0.000030393 0.000039755 -0.000014099 3 6 0.000014847 -0.000092958 -0.000116067 4 6 -0.000101681 0.000020003 0.000066291 5 1 0.000004783 0.000002477 -0.000005731 6 1 0.000013707 0.000013508 -0.000008119 7 1 0.000039501 0.000015587 -0.000002804 8 1 0.000011512 -0.000001574 -0.000027212 9 1 -0.000007703 0.000003869 0.000003944 10 1 0.000001884 -0.000004140 0.000004689 11 6 0.000008523 0.000119386 -0.000021051 12 1 -0.000002031 0.000008533 0.000007963 13 6 0.000085579 -0.000078879 0.000058319 14 1 -0.000016501 -0.000000762 0.000029303 15 1 -0.000017470 -0.000016501 0.000011996 16 1 -0.000027512 0.000013710 0.000005527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119386 RMS 0.000041185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126841 RMS 0.000021591 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 --- 0.00924 0.01459 0.02242 0.02315 0.02504 Eigenvalues --- 0.04020 0.04590 0.04799 0.05058 0.05419 Eigenvalues --- 0.05517 0.06219 0.06928 0.06986 0.07627 Eigenvalues --- 0.07966 0.08065 0.08395 0.08595 0.08840 Eigenvalues --- 0.08986 0.10027 0.11261 0.15697 0.15827 Eigenvalues --- 0.19861 0.20040 0.20976 0.33479 0.33479 Eigenvalues --- 0.33596 0.33598 0.33655 0.33662 0.33721 Eigenvalues --- 0.33728 0.33806 0.33807 0.42220 0.44859 Eigenvalues --- 0.47331 0.48683 RFO step: Lambda=-2.36447844D-07 EMin= 9.24289227D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016114 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00348 -0.00003 0.00000 -0.00040 -0.00040 4.00308 R2 2.61347 0.00001 0.00000 0.00003 0.00003 2.61349 R3 2.07916 0.00000 0.00000 -0.00001 -0.00001 2.07915 R4 2.07803 0.00000 0.00000 -0.00001 -0.00001 2.07803 R5 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R6 2.61151 -0.00001 0.00000 -0.00001 -0.00001 2.61150 R7 2.08017 0.00000 0.00000 0.00000 0.00000 2.08017 R8 4.00503 -0.00006 0.00000 -0.00079 -0.00079 4.00424 R9 2.07656 0.00000 0.00000 0.00001 0.00001 2.07657 R10 2.61160 -0.00011 0.00000 -0.00024 -0.00024 2.61137 R11 2.08014 -0.00001 0.00000 -0.00002 -0.00002 2.08012 R12 2.07905 0.00003 0.00000 0.00008 0.00008 2.07912 R13 2.07792 0.00002 0.00000 0.00006 0.00006 2.07798 R14 2.08218 -0.00001 0.00000 -0.00003 -0.00003 2.08216 R15 2.64093 -0.00013 0.00000 -0.00029 -0.00029 2.64064 R16 2.08218 -0.00001 0.00000 -0.00004 -0.00004 2.08214 A1 1.91888 -0.00002 0.00000 0.00000 0.00000 1.91888 A2 1.57415 0.00001 0.00000 0.00009 0.00009 1.57424 A3 1.58605 0.00002 0.00000 0.00012 0.00012 1.58617 A4 2.09405 0.00001 0.00000 0.00003 0.00003 2.09409 A5 2.09459 -0.00001 0.00000 -0.00013 -0.00013 2.09446 A6 2.01189 0.00000 0.00000 0.00001 0.00001 2.01190 A7 1.77399 0.00000 0.00000 0.00003 0.00003 1.77402 A8 1.73405 -0.00001 0.00000 -0.00003 -0.00003 1.73401 A9 1.55124 0.00002 0.00000 0.00020 0.00020 1.55144 A10 2.09426 0.00001 0.00000 -0.00001 -0.00001 2.09425 A11 2.00271 -0.00001 0.00000 -0.00009 -0.00009 2.00262 A12 2.11601 0.00000 0.00000 0.00001 0.00001 2.11603 A13 1.77384 0.00000 0.00000 0.00014 0.00014 1.77398 A14 1.73358 0.00001 0.00000 0.00013 0.00013 1.73371 A15 1.55104 0.00001 0.00000 0.00016 0.00016 1.55120 A16 2.09439 0.00000 0.00000 -0.00004 -0.00004 2.09435 A17 2.00276 0.00000 0.00000 -0.00006 -0.00006 2.00271 A18 2.11615 -0.00001 0.00000 -0.00008 -0.00008 2.11608 A19 1.91880 -0.00001 0.00000 0.00006 0.00006 1.91886 A20 2.09409 0.00001 0.00000 0.00007 0.00007 2.09416 A21 2.09476 -0.00001 0.00000 -0.00019 -0.00019 2.09457 A22 1.57359 0.00002 0.00000 0.00025 0.00025 1.57383 A23 1.58568 0.00001 0.00000 0.00013 0.00013 1.58581 A24 2.01212 0.00000 0.00000 -0.00007 -0.00007 2.01205 A25 2.08816 0.00001 0.00000 0.00006 0.00006 2.08821 A26 2.11498 0.00000 0.00000 0.00001 0.00001 2.11499 A27 2.06644 -0.00001 0.00000 -0.00004 -0.00004 2.06640 A28 2.11489 0.00003 0.00000 0.00010 0.00010 2.11500 A29 2.08825 -0.00002 0.00000 -0.00004 -0.00004 2.08821 A30 2.06641 -0.00001 0.00000 -0.00001 -0.00001 2.06640 D1 3.05958 -0.00001 0.00000 -0.00011 -0.00011 3.05947 D2 0.90499 -0.00001 0.00000 -0.00010 -0.00010 0.90489 D3 -1.21555 -0.00001 0.00000 -0.00015 -0.00015 -1.21570 D4 -1.09090 0.00000 0.00000 -0.00003 -0.00003 -1.09093 D5 3.03770 0.00000 0.00000 -0.00003 -0.00003 3.03767 D6 0.91716 0.00000 0.00000 -0.00008 -0.00008 0.91708 D7 0.92111 0.00000 0.00000 -0.00002 -0.00002 0.92109 D8 -1.23348 0.00000 0.00000 -0.00001 -0.00001 -1.23349 D9 2.92916 0.00000 0.00000 -0.00006 -0.00006 2.92910 D10 -0.00016 -0.00001 0.00000 0.00000 0.00000 -0.00016 D11 1.78499 0.00001 0.00000 0.00038 0.00038 1.78538 D12 -1.80089 -0.00001 0.00000 -0.00010 -0.00010 -1.80100 D13 -1.78607 -0.00001 0.00000 -0.00013 -0.00013 -1.78620 D14 -0.00091 0.00001 0.00000 0.00026 0.00026 -0.00066 D15 2.69639 -0.00001 0.00000 -0.00023 -0.00023 2.69615 D16 1.80099 0.00000 0.00000 0.00008 0.00008 1.80108 D17 -2.69703 0.00002 0.00000 0.00047 0.00047 -2.69656 D18 0.00027 0.00000 0.00000 -0.00002 -0.00002 0.00024 D19 1.91923 0.00000 0.00000 0.00020 0.00020 1.91943 D20 -1.04299 -0.00001 0.00000 0.00001 0.00001 -1.04298 D21 0.01085 0.00000 0.00000 0.00018 0.00018 0.01104 D22 -2.95137 -0.00001 0.00000 0.00000 0.00000 -2.95137 D23 -2.71635 0.00002 0.00000 0.00042 0.00042 -2.71593 D24 0.60461 0.00001 0.00000 0.00024 0.00024 0.60484 D25 -3.05930 0.00001 0.00000 0.00006 0.00006 -3.05924 D26 1.09140 0.00000 0.00000 -0.00014 -0.00014 1.09126 D27 -0.92082 0.00000 0.00000 -0.00007 -0.00007 -0.92089 D28 -0.90478 0.00001 0.00000 0.00011 0.00011 -0.90467 D29 -3.03727 0.00000 0.00000 -0.00009 -0.00009 -3.03735 D30 1.23370 0.00000 0.00000 -0.00002 -0.00002 1.23368 D31 1.21583 0.00001 0.00000 0.00008 0.00008 1.21591 D32 -0.91665 0.00000 0.00000 -0.00012 -0.00012 -0.91678 D33 -2.92887 -0.00001 0.00000 -0.00006 -0.00006 -2.92893 D34 1.04329 0.00001 0.00000 -0.00020 -0.00020 1.04309 D35 -1.91877 -0.00001 0.00000 -0.00054 -0.00054 -1.91932 D36 2.95122 0.00001 0.00000 0.00005 0.00005 2.95127 D37 -0.01084 0.00000 0.00000 -0.00030 -0.00030 -0.01114 D38 -0.60382 -0.00002 0.00000 -0.00045 -0.00045 -0.60427 D39 2.71730 -0.00003 0.00000 -0.00080 -0.00080 2.71650 D40 -0.00059 0.00001 0.00000 0.00022 0.00022 -0.00037 D41 2.96366 0.00002 0.00000 0.00055 0.00055 2.96421 D42 -2.96498 0.00000 0.00000 0.00002 0.00002 -2.96496 D43 -0.00073 0.00001 0.00000 0.00036 0.00036 -0.00037 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000694 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-1.182224D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1186 -DE/DX = 0.0 ! ! R2 R(1,4) 1.383 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1002 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0996 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,11) 1.382 -DE/DX = 0.0 ! ! R7 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1194 -DE/DX = -0.0001 ! ! R9 R(3,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,13) 1.382 -DE/DX = -0.0001 ! ! R11 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1002 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0996 -DE/DX = 0.0 ! ! R14 R(11,12) 1.1018 -DE/DX = 0.0 ! ! R15 R(11,13) 1.3975 -DE/DX = -0.0001 ! ! R16 R(13,14) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.9437 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.1924 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.8741 -DE/DX = 0.0 ! ! A4 A(4,1,5) 119.9804 -DE/DX = 0.0 ! ! A5 A(4,1,6) 120.011 -DE/DX = 0.0 ! ! A6 A(5,1,6) 115.2728 -DE/DX = 0.0 ! ! A7 A(1,2,10) 101.6421 -DE/DX = 0.0 ! ! A8 A(1,2,11) 99.3535 -DE/DX = 0.0 ! ! A9 A(1,2,15) 88.8796 -DE/DX = 0.0 ! ! A10 A(10,2,11) 119.992 -DE/DX = 0.0 ! ! A11 A(10,2,15) 114.7469 -DE/DX = 0.0 ! ! A12 A(11,2,15) 121.2386 -DE/DX = 0.0 ! ! A13 A(4,3,9) 101.6335 -DE/DX = 0.0 ! ! A14 A(4,3,13) 99.3271 -DE/DX = 0.0 ! ! A15 A(4,3,16) 88.8683 -DE/DX = 0.0 ! ! A16 A(9,3,13) 119.9997 -DE/DX = 0.0 ! ! A17 A(9,3,16) 114.7499 -DE/DX = 0.0 ! ! A18 A(13,3,16) 121.2466 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.9391 -DE/DX = 0.0 ! ! A20 A(1,4,7) 119.9825 -DE/DX = 0.0 ! ! A21 A(1,4,8) 120.021 -DE/DX = 0.0 ! ! A22 A(3,4,7) 90.1599 -DE/DX = 0.0 ! ! A23 A(3,4,8) 90.853 -DE/DX = 0.0 ! ! A24 A(7,4,8) 115.2859 -DE/DX = 0.0 ! ! A25 A(2,11,12) 119.6425 -DE/DX = 0.0 ! ! A26 A(2,11,13) 121.1793 -DE/DX = 0.0 ! ! A27 A(12,11,13) 118.3982 -DE/DX = 0.0 ! ! A28 A(3,13,11) 121.1744 -DE/DX = 0.0 ! ! A29 A(3,13,14) 119.6478 -DE/DX = 0.0 ! ! A30 A(11,13,14) 118.3964 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) 175.301 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) 51.8521 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -69.646 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -62.5038 -DE/DX = 0.0 ! ! D5 D(5,1,2,11) 174.0473 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 52.5492 -DE/DX = 0.0 ! ! D7 D(6,1,2,10) 52.7756 -DE/DX = 0.0 ! ! D8 D(6,1,2,11) -70.6734 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) 167.8285 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0094 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 102.2726 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -103.1836 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -102.3343 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0523 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 154.4915 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 103.1894 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -154.5286 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0152 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) 109.9637 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) -59.7591 -DE/DX = 0.0 ! ! D21 D(10,2,11,12) 0.6219 -DE/DX = 0.0 ! ! D22 D(10,2,11,13) -169.101 -DE/DX = 0.0 ! ! D23 D(15,2,11,12) -155.6357 -DE/DX = 0.0 ! ! D24 D(15,2,11,13) 34.6415 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) -175.2851 -DE/DX = 0.0 ! ! D26 D(9,3,4,7) 62.5325 -DE/DX = 0.0 ! ! D27 D(9,3,4,8) -52.7591 -DE/DX = 0.0 ! ! D28 D(13,3,4,1) -51.8402 -DE/DX = 0.0 ! ! D29 D(13,3,4,7) -174.0226 -DE/DX = 0.0 ! ! D30 D(13,3,4,8) 70.6858 -DE/DX = 0.0 ! ! D31 D(16,3,4,1) 69.662 -DE/DX = 0.0 ! ! D32 D(16,3,4,7) -52.5205 -DE/DX = 0.0 ! ! D33 D(16,3,4,8) -167.812 -DE/DX = 0.0 ! ! D34 D(4,3,13,11) 59.776 -DE/DX = 0.0 ! ! D35 D(4,3,13,14) -109.9376 -DE/DX = 0.0 ! ! D36 D(9,3,13,11) 169.0926 -DE/DX = 0.0 ! ! D37 D(9,3,13,14) -0.621 -DE/DX = 0.0 ! ! D38 D(16,3,13,11) -34.5965 -DE/DX = 0.0 ! ! D39 D(16,3,13,14) 155.6899 -DE/DX = 0.0 ! ! D40 D(2,11,13,3) -0.0336 -DE/DX = 0.0 ! ! D41 D(2,11,13,14) 169.8052 -DE/DX = 0.0 ! ! D42 D(12,11,13,3) -169.8808 -DE/DX = 0.0 ! ! D43 D(12,11,13,14) -0.042 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456886 -0.689175 -0.252169 2 6 0 -0.380887 -1.414665 0.512364 3 6 0 -0.386190 1.413699 0.512352 4 6 0 1.454729 0.693810 -0.252183 5 1 0 2.003013 -1.238111 0.529462 6 1 0 1.302610 -1.239433 -1.191659 7 1 0 1.998388 1.244468 0.529877 8 1 0 1.298512 1.243701 -1.191496 9 1 0 -0.276394 2.497790 0.370208 10 1 0 -0.267679 -2.498462 0.370526 11 6 0 -1.253908 -0.700883 -0.286477 12 1 0 -1.841059 -1.226097 -1.056842 13 6 0 -1.256333 0.696635 -0.286769 14 1 0 -1.844746 1.219455 -1.057796 15 1 0 -0.087221 -1.047013 1.507505 16 1 0 -0.091201 1.047179 1.507502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.118550 0.000000 3 C 2.898879 2.828369 0.000000 4 C 1.382987 2.898221 2.119372 0.000000 5 H 1.100242 2.390490 3.569409 2.154972 0.000000 6 H 1.099648 2.401783 3.576983 2.154805 1.858177 7 H 2.154947 3.568227 2.390640 1.100185 2.482583 8 H 2.154861 3.576371 2.402128 1.099588 3.101195 9 H 3.680810 3.916431 1.098869 2.576529 4.379271 10 H 2.575926 1.098886 3.916524 3.680361 2.601882 11 C 2.711036 1.381954 2.421264 3.046811 3.400280 12 H 3.436892 2.151759 3.398167 3.898171 4.158533 13 C 3.046838 2.421282 1.382000 2.711284 3.877217 14 H 3.897778 3.398069 2.151855 3.436837 4.833660 15 H 2.368284 1.100779 2.671108 2.916261 2.315635 16 H 2.916837 2.671122 1.100763 2.368810 3.250361 6 7 8 9 10 6 H 0.000000 7 H 3.101219 0.000000 8 H 2.483137 1.858212 0.000000 9 H 4.347358 2.602104 2.547938 0.000000 10 H 2.547819 4.378353 4.347028 4.996260 0.000000 11 C 2.764991 3.876629 3.333964 3.408559 2.153042 12 H 3.146587 4.833500 3.996866 4.283921 2.476251 13 C 3.333973 3.400035 2.764967 2.153151 3.408536 14 H 3.996236 4.158246 3.146194 2.476502 4.283708 15 H 3.042062 3.249062 3.801609 3.727581 1.852563 16 H 3.802206 2.315395 3.042123 1.852568 3.727657 11 12 13 14 15 11 C 0.000000 12 H 1.101843 0.000000 13 C 1.397520 2.152165 0.000000 14 H 2.152143 2.445555 1.101841 0.000000 15 H 2.167795 3.111896 2.761621 3.847927 0.000000 16 H 2.761516 3.847811 2.167907 3.112130 2.094196 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 -1.456887 0.689172 -0.252169 2 6 0 0.380884 1.414666 0.512364 3 6 0 0.386193 -1.413698 0.512352 4 6 0 -1.454727 -0.693813 -0.252183 5 1 0 -2.003016 1.238107 0.529462 6 1 0 -1.302613 1.239430 -1.191659 7 1 0 -1.998385 -1.244472 0.529877 8 1 0 -1.298509 -1.243704 -1.191496 9 1 0 0.276400 -2.497789 0.370208 10 1 0 0.267674 2.498463 0.370526 11 6 0 1.253907 0.700886 -0.286477 12 1 0 1.841056 1.226101 -1.056842 13 6 0 1.256335 -0.696632 -0.286769 14 1 0 1.844749 -1.219451 -1.057796 15 1 0 0.087219 1.047013 1.507505 16 1 0 0.091203 -1.047179 1.507502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764435 3.8587576 2.4543926 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RAM1|ZDO|C6H10|DD611|04-Dec-2013|0 ||# freq ram1 scrf=check guess=tcheck geom=connectivity opt=noeigen||T itle Card Required||0,1|C,1.456886,-0.689175,-0.252169|C,-0.380887,-1. 414665,0.512364|C,-0.38619,1.413699,0.512352|C,1.454729,0.69381,-0.252 183|H,2.003013,-1.238111,0.529462|H,1.30261,-1.239433,-1.191659|H,1.99 8388,1.244468,0.529877|H,1.298512,1.243701,-1.191496|H,-0.276394,2.497 79,0.370208|H,-0.267679,-2.498462,0.370526|C,-1.253908,-0.700883,-0.28 6477|H,-1.841059,-1.226097,-1.056842|C,-1.256333,0.696635,-0.286769|H, -1.844746,1.219455,-1.057796|H,-0.087221,-1.047013,1.507505|H,-0.09120 1,1.047179,1.507502||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116547|R MSD=3.005e-009|RMSF=4.118e-005|Dipole=0.2150566,0.000315,0.0496936|PG= C01 [X(C6H10)]||@ TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 17:46:49 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\ts 2try.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.456886,-0.689175,-0.252169 C,0,-0.380887,-1.414665,0.512364 C,0,-0.38619,1.413699,0.512352 C,0,1.454729,0.69381,-0.252183 H,0,2.003013,-1.238111,0.529462 H,0,1.30261,-1.239433,-1.191659 H,0,1.998388,1.244468,0.529877 H,0,1.298512,1.243701,-1.191496 H,0,-0.276394,2.49779,0.370208 H,0,-0.267679,-2.498462,0.370526 C,0,-1.253908,-0.700883,-0.286477 H,0,-1.841059,-1.226097,-1.056842 C,0,-1.256333,0.696635,-0.286769 H,0,-1.844746,1.219455,-1.057796 H,0,-0.087221,-1.047013,1.507505 H,0,-0.091201,1.047179,1.507502 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1186 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.383 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1002 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0996 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0989 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.382 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.1008 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1194 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.382 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.1008 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.1018 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.3975 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.1018 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.9437 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 90.1924 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 90.8741 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 119.9804 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 120.011 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 115.2728 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 101.6421 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 99.3535 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 88.8796 calculate D2E/DX2 analytically ! ! A10 A(10,2,11) 119.992 calculate D2E/DX2 analytically ! ! A11 A(10,2,15) 114.7469 calculate D2E/DX2 analytically ! ! A12 A(11,2,15) 121.2386 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 101.6335 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 99.3271 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 88.8683 calculate D2E/DX2 analytically ! ! A16 A(9,3,13) 119.9997 calculate D2E/DX2 analytically ! ! A17 A(9,3,16) 114.7499 calculate D2E/DX2 analytically ! ! A18 A(13,3,16) 121.2466 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.9391 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 119.9825 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 120.021 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 90.1599 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 90.853 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 115.2859 calculate D2E/DX2 analytically ! ! A25 A(2,11,12) 119.6425 calculate D2E/DX2 analytically ! ! A26 A(2,11,13) 121.1793 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 118.3982 calculate D2E/DX2 analytically ! ! A28 A(3,13,11) 121.1744 calculate D2E/DX2 analytically ! ! A29 A(3,13,14) 119.6478 calculate D2E/DX2 analytically ! ! A30 A(11,13,14) 118.3964 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) 175.301 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) 51.8521 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -69.646 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -62.5038 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,11) 174.0473 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 52.5492 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,10) 52.7756 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,11) -70.6734 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) 167.8285 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0094 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 102.2726 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -103.1836 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -102.3343 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0523 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 154.4915 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 103.1894 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -154.5286 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0152 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,12) 109.9637 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,13) -59.7591 calculate D2E/DX2 analytically ! ! D21 D(10,2,11,12) 0.6219 calculate D2E/DX2 analytically ! ! D22 D(10,2,11,13) -169.101 calculate D2E/DX2 analytically ! ! D23 D(15,2,11,12) -155.6357 calculate D2E/DX2 analytically ! ! D24 D(15,2,11,13) 34.6415 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,1) -175.2851 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,7) 62.5325 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,8) -52.7591 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,1) -51.8402 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,7) -174.0226 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,8) 70.6858 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,1) 69.662 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,7) -52.5205 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,8) -167.812 calculate D2E/DX2 analytically ! ! D34 D(4,3,13,11) 59.776 calculate D2E/DX2 analytically ! ! D35 D(4,3,13,14) -109.9376 calculate D2E/DX2 analytically ! ! D36 D(9,3,13,11) 169.0926 calculate D2E/DX2 analytically ! ! D37 D(9,3,13,14) -0.621 calculate D2E/DX2 analytically ! ! D38 D(16,3,13,11) -34.5965 calculate D2E/DX2 analytically ! ! D39 D(16,3,13,14) 155.6899 calculate D2E/DX2 analytically ! ! D40 D(2,11,13,3) -0.0336 calculate D2E/DX2 analytically ! ! D41 D(2,11,13,14) 169.8052 calculate D2E/DX2 analytically ! ! D42 D(12,11,13,3) -169.8808 calculate D2E/DX2 analytically ! ! D43 D(12,11,13,14) -0.042 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456886 -0.689175 -0.252169 2 6 0 -0.380887 -1.414665 0.512364 3 6 0 -0.386190 1.413699 0.512352 4 6 0 1.454729 0.693810 -0.252183 5 1 0 2.003013 -1.238111 0.529462 6 1 0 1.302610 -1.239433 -1.191659 7 1 0 1.998388 1.244468 0.529877 8 1 0 1.298512 1.243701 -1.191496 9 1 0 -0.276394 2.497790 0.370208 10 1 0 -0.267679 -2.498462 0.370526 11 6 0 -1.253908 -0.700883 -0.286477 12 1 0 -1.841059 -1.226097 -1.056842 13 6 0 -1.256333 0.696635 -0.286769 14 1 0 -1.844746 1.219455 -1.057796 15 1 0 -0.087221 -1.047013 1.507505 16 1 0 -0.091201 1.047179 1.507502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.118550 0.000000 3 C 2.898879 2.828369 0.000000 4 C 1.382987 2.898221 2.119372 0.000000 5 H 1.100242 2.390490 3.569409 2.154972 0.000000 6 H 1.099648 2.401783 3.576983 2.154805 1.858177 7 H 2.154947 3.568227 2.390640 1.100185 2.482583 8 H 2.154861 3.576371 2.402128 1.099588 3.101195 9 H 3.680810 3.916431 1.098869 2.576529 4.379271 10 H 2.575926 1.098886 3.916524 3.680361 2.601882 11 C 2.711036 1.381954 2.421264 3.046811 3.400280 12 H 3.436892 2.151759 3.398167 3.898171 4.158533 13 C 3.046838 2.421282 1.382000 2.711284 3.877217 14 H 3.897778 3.398069 2.151855 3.436837 4.833660 15 H 2.368284 1.100779 2.671108 2.916261 2.315635 16 H 2.916837 2.671122 1.100763 2.368810 3.250361 6 7 8 9 10 6 H 0.000000 7 H 3.101219 0.000000 8 H 2.483137 1.858212 0.000000 9 H 4.347358 2.602104 2.547938 0.000000 10 H 2.547819 4.378353 4.347028 4.996260 0.000000 11 C 2.764991 3.876629 3.333964 3.408559 2.153042 12 H 3.146587 4.833500 3.996866 4.283921 2.476251 13 C 3.333973 3.400035 2.764967 2.153151 3.408536 14 H 3.996236 4.158246 3.146194 2.476502 4.283708 15 H 3.042062 3.249062 3.801609 3.727581 1.852563 16 H 3.802206 2.315395 3.042123 1.852568 3.727657 11 12 13 14 15 11 C 0.000000 12 H 1.101843 0.000000 13 C 1.397520 2.152165 0.000000 14 H 2.152143 2.445555 1.101841 0.000000 15 H 2.167795 3.111896 2.761621 3.847927 0.000000 16 H 2.761516 3.847811 2.167907 3.112130 2.094196 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 -1.456887 0.689172 -0.252169 2 6 0 0.380884 1.414666 0.512364 3 6 0 0.386193 -1.413698 0.512352 4 6 0 -1.454727 -0.693813 -0.252183 5 1 0 -2.003016 1.238107 0.529462 6 1 0 -1.302613 1.239430 -1.191659 7 1 0 -1.998385 -1.244472 0.529877 8 1 0 -1.298509 -1.243704 -1.191496 9 1 0 0.276400 -2.497789 0.370208 10 1 0 0.267674 2.498463 0.370526 11 6 0 1.253907 0.700886 -0.286477 12 1 0 1.841056 1.226101 -1.056842 13 6 0 1.256335 -0.696632 -0.286769 14 1 0 1.844749 -1.219451 -1.057796 15 1 0 0.087219 1.047013 1.507505 16 1 0 0.091203 -1.047179 1.507502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764435 3.8587576 2.4543926 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 142.2014585609 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: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 1\TS 2ND TRIAL\ts 2try.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(RAM1) = 0.111654698007 A.U. after 2 cycles NFock= 1 Conv=0.44D-09 -V/T= 1.0052 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=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.38D-03 Max=3.76D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.59D-04 Max=8.28D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.98D-05 Max=9.15D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.38D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=3.94D-08 Max=4.17D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.77D-09 Max=7.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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 -- -1.36474 -1.17076 -1.10548 -0.89140 -0.80928 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53126 -0.51039 Alpha occ. eigenvalues -- -0.49730 -0.46890 -0.45569 -0.43863 -0.42476 Alpha occ. eigenvalues -- -0.32497 -0.32395 Alpha virt. eigenvalues -- 0.02317 0.03376 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16359 0.16855 0.16978 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20522 0.20545 0.20733 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212073 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169068 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169192 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212162 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895398 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892010 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 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.895395 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.891974 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897606 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897624 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165206 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878536 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 C 0.000000 0.000000 0.000000 0.000000 3 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.165080 0.000000 0.000000 0.000000 14 H 0.000000 0.878521 0.000000 0.000000 15 H 0.000000 0.000000 0.890089 0.000000 16 H 0.000000 0.000000 0.000000 0.890064 Mulliken charges: 1 1 C -0.212073 2 C -0.169068 3 C -0.169192 4 C -0.212162 5 H 0.104602 6 H 0.107990 7 H 0.104605 8 H 0.108026 9 H 0.102394 10 H 0.102376 11 C -0.165206 12 H 0.121464 13 C -0.165080 14 H 0.121479 15 H 0.109911 16 H 0.109936 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000518 2 C 0.043219 3 C 0.043138 4 C 0.000469 11 C -0.043742 13 C -0.043601 APT charges: 1 1 C -0.129023 2 C -0.032643 3 C -0.032899 4 C -0.129036 5 H 0.064575 6 H 0.052396 7 H 0.064568 8 H 0.052441 9 H 0.067294 10 H 0.067298 11 C -0.169043 12 H 0.101549 13 C -0.168793 14 H 0.101534 15 H 0.044839 16 H 0.044905 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012052 2 C 0.079494 3 C 0.079300 4 C -0.012027 11 C -0.067494 13 C -0.067259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5466 Y= -0.0008 Z= 0.1263 Tot= 0.5610 N-N= 1.422014585609D+02 E-N=-2.403708429668D+02 KE=-2.140082986909D+01 Exact polarizability: 66.781 -0.014 74.357 -8.379 -0.017 41.027 Approx polarizability: 55.370 -0.010 63.267 -7.286 -0.016 28.362 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 --- -957.0562 -0.0268 -0.0101 -0.0032 4.7279 5.7638 Low frequencies --- 6.5763 147.2352 246.5483 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3263390 1.4059257 1.2366795 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 -- -957.0562 147.2349 246.5483 Red. masses -- 6.2249 1.9524 4.8599 Frc consts -- 3.3594 0.0249 0.1741 IR Inten -- 5.6132 0.2698 0.3396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 2 6 0.31 0.09 0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 3 6 0.31 -0.09 0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 4 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 0.02 0.23 -0.03 5 1 0.21 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 6 1 0.22 0.06 0.09 -0.22 0.23 0.29 -0.20 0.27 0.02 7 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 8 1 0.22 -0.06 0.09 0.21 0.23 -0.29 0.19 0.27 -0.02 9 1 0.08 -0.05 0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 10 1 0.08 0.05 0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 11 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 12 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 -0.22 -0.04 -0.09 13 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 14 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 0.22 -0.03 0.09 15 1 -0.27 -0.08 -0.16 0.10 0.12 -0.02 -0.07 -0.14 -0.02 16 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 4 5 6 A A A Frequencies -- 272.5816 389.8574 422.3910 Red. masses -- 2.8222 2.8259 2.0655 Frc consts -- 0.1235 0.2531 0.2171 IR Inten -- 0.4643 0.0434 2.4992 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 2 6 0.03 -0.03 0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 3 6 0.03 0.03 0.15 0.01 -0.24 -0.05 0.04 0.00 0.05 4 6 0.13 0.00 -0.07 0.09 0.00 0.02 0.12 0.02 0.02 5 1 0.03 0.01 -0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 6 1 0.25 0.00 -0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 7 1 0.03 -0.01 -0.14 0.07 0.01 0.01 0.17 -0.04 0.02 8 1 0.25 0.00 -0.06 0.05 0.01 0.00 0.20 0.05 0.02 9 1 0.05 0.01 0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 10 1 0.05 -0.01 0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 11 6 -0.17 0.00 -0.08 -0.10 0.00 0.06 0.11 -0.03 0.12 12 1 -0.38 0.02 -0.23 -0.11 -0.12 -0.04 0.39 0.01 0.35 13 6 -0.17 0.00 -0.08 -0.10 0.00 0.06 -0.11 -0.03 -0.12 14 1 -0.38 -0.02 -0.23 -0.11 0.12 -0.04 -0.39 0.00 -0.35 15 1 0.12 -0.12 0.14 -0.02 0.47 0.02 -0.28 0.02 -0.12 16 1 0.12 0.12 0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 7 8 9 A A A Frequencies -- 505.9685 629.7151 685.6206 Red. masses -- 3.5545 2.0821 1.0991 Frc consts -- 0.5361 0.4865 0.3044 IR Inten -- 0.8417 0.5554 1.2997 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.04 0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 2 6 -0.13 0.00 -0.08 -0.02 0.07 0.07 0.00 0.00 -0.01 3 6 0.13 0.00 0.08 0.01 0.07 -0.07 0.00 0.00 -0.01 4 6 -0.26 -0.04 -0.11 0.01 0.00 0.01 -0.02 0.00 0.05 5 1 0.24 -0.03 0.11 -0.03 0.01 -0.03 -0.38 0.11 -0.29 6 1 0.24 -0.02 0.10 0.03 -0.01 0.00 0.48 -0.11 0.06 7 1 -0.24 -0.03 -0.11 0.03 0.01 0.03 -0.38 -0.12 -0.29 8 1 -0.24 -0.02 -0.10 -0.03 -0.01 0.00 0.48 0.11 0.06 9 1 0.15 -0.01 0.24 -0.13 0.05 0.31 0.00 0.00 -0.05 10 1 -0.15 -0.01 -0.24 0.13 0.05 -0.31 0.00 0.00 -0.05 11 6 0.07 0.02 0.09 -0.11 -0.11 0.12 0.01 0.00 -0.02 12 1 0.25 0.07 0.25 -0.24 -0.03 0.06 0.03 0.00 0.00 13 6 -0.07 0.02 -0.09 0.11 -0.11 -0.12 0.01 0.00 -0.02 14 1 -0.25 0.06 -0.25 0.24 -0.03 -0.06 0.03 0.00 0.00 15 1 -0.02 0.18 0.02 -0.09 0.48 0.19 -0.01 0.03 -0.01 16 1 0.02 0.18 -0.02 0.08 0.48 -0.19 -0.01 -0.03 -0.01 10 11 12 A A A Frequencies -- 729.7331 816.9316 876.4115 Red. masses -- 1.1438 1.2525 1.0228 Frc consts -- 0.3589 0.4925 0.4629 IR Inten -- 20.2813 0.3676 0.3647 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.04 -0.01 0.02 -0.01 0.00 0.02 2 6 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 3 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00 4 6 0.02 0.00 0.02 -0.04 -0.01 -0.02 -0.01 0.00 0.02 5 1 0.00 -0.02 0.02 0.04 -0.03 0.04 0.23 0.42 -0.13 6 1 -0.01 0.01 0.02 0.04 0.02 0.03 -0.09 -0.42 -0.26 7 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 0.23 -0.42 -0.13 8 1 -0.01 -0.01 0.02 -0.04 0.02 -0.04 -0.09 0.42 -0.26 9 1 0.35 -0.11 0.30 -0.44 0.13 -0.30 0.01 0.00 0.02 10 1 0.35 0.11 0.30 0.44 0.13 0.30 0.01 0.00 0.02 11 6 -0.05 0.00 -0.04 -0.07 -0.02 -0.03 -0.01 0.00 0.00 12 1 0.31 0.03 0.26 0.04 -0.01 0.07 0.03 0.00 0.03 13 6 -0.05 0.00 -0.04 0.07 -0.02 0.02 -0.01 0.00 0.00 14 1 0.31 -0.03 0.26 -0.04 -0.01 -0.07 0.03 0.00 0.03 15 1 -0.25 -0.14 -0.15 -0.36 -0.12 -0.18 0.04 -0.01 0.01 16 1 -0.25 0.14 -0.15 0.36 -0.12 0.18 0.04 0.01 0.01 13 14 15 A A A Frequencies -- 916.2641 923.2301 938.4472 Red. masses -- 1.2152 1.1524 1.0719 Frc consts -- 0.6011 0.5787 0.5562 IR Inten -- 2.1954 29.3099 0.9518 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.02 0.00 0.05 2 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 3 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 4 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 5 1 0.29 0.05 0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 6 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 7 1 0.28 -0.05 0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 8 1 0.27 0.00 0.09 -0.09 0.04 -0.03 -0.49 0.03 -0.14 9 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 10 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 11 6 -0.01 0.03 0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 12 1 -0.07 -0.02 -0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 13 6 -0.01 -0.03 0.02 0.05 0.01 0.05 -0.01 0.00 0.01 14 1 -0.08 0.02 -0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 15 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.03 16 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 0.05 0.00 0.02 16 17 18 A A A Frequencies -- 984.3714 992.5468 1046.4169 Red. masses -- 1.4586 1.2842 1.0828 Frc consts -- 0.8327 0.7454 0.6986 IR Inten -- 4.6549 2.4764 1.3762 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.02 2 6 -0.02 -0.01 -0.02 0.01 -0.09 0.04 -0.03 0.00 -0.01 3 6 0.02 -0.01 0.02 0.01 0.09 0.04 0.03 0.00 0.01 4 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 5 1 -0.01 -0.02 0.00 0.12 0.03 0.05 -0.32 -0.07 -0.17 6 1 -0.04 0.00 0.00 0.07 0.01 0.03 -0.26 -0.12 -0.11 7 1 0.01 -0.02 0.00 0.12 -0.03 0.06 0.32 -0.06 0.17 8 1 0.04 0.00 0.00 0.07 -0.01 0.03 0.26 -0.12 0.11 9 1 -0.15 0.02 -0.06 0.26 0.11 -0.42 -0.27 0.06 -0.16 10 1 0.15 0.02 0.06 0.27 -0.11 -0.42 0.27 0.06 0.16 11 6 0.11 0.02 0.08 -0.03 -0.03 -0.02 0.01 0.00 0.00 12 1 -0.49 -0.05 -0.42 0.02 0.13 0.12 0.04 -0.02 0.01 13 6 -0.11 0.02 -0.08 -0.03 0.03 -0.02 -0.01 0.00 0.00 14 1 0.49 -0.04 0.42 0.02 -0.13 0.12 -0.04 -0.02 -0.01 15 1 -0.17 -0.02 -0.07 -0.29 0.29 0.06 0.36 0.10 0.15 16 1 0.17 -0.02 0.07 -0.29 -0.29 0.06 -0.36 0.10 -0.15 19 20 21 A A A Frequencies -- 1088.5341 1100.6148 1101.2015 Red. masses -- 1.5754 1.2180 1.3459 Frc consts -- 1.0998 0.8693 0.9616 IR Inten -- 0.1041 32.4220 2.7877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.01 -0.02 0.00 -0.01 0.09 0.02 0.03 2 6 -0.04 0.09 -0.05 -0.05 0.00 -0.04 0.07 0.06 0.04 3 6 0.04 0.09 0.05 -0.07 0.03 -0.05 -0.03 0.05 -0.01 4 6 0.04 -0.01 0.01 -0.06 0.01 -0.03 -0.06 0.01 -0.02 5 1 0.12 0.04 0.06 0.23 0.06 0.11 -0.35 -0.12 -0.17 6 1 0.19 0.01 0.04 0.26 0.09 0.09 -0.39 -0.07 -0.10 7 1 -0.12 0.04 -0.06 0.37 -0.11 0.18 0.17 -0.07 0.08 8 1 -0.20 0.01 -0.04 0.42 -0.11 0.13 0.19 -0.01 0.04 9 1 0.21 0.11 -0.36 0.36 -0.04 0.11 0.29 0.01 -0.05 10 1 -0.21 0.11 0.36 0.15 0.04 0.12 -0.44 -0.01 -0.02 11 6 -0.01 -0.06 0.08 -0.01 -0.02 0.03 -0.02 -0.03 0.01 12 1 -0.01 -0.21 -0.02 -0.01 -0.08 -0.02 0.00 -0.12 -0.03 13 6 0.02 -0.06 -0.08 0.00 0.00 0.02 0.02 -0.04 -0.02 14 1 0.01 -0.21 0.02 -0.01 0.01 0.00 0.00 -0.15 0.04 15 1 0.36 -0.22 -0.02 0.26 0.00 0.06 -0.33 -0.19 -0.17 16 1 -0.37 -0.22 0.02 0.39 -0.10 0.14 0.13 -0.16 0.11 22 23 24 A A A Frequencies -- 1170.6228 1208.2759 1267.9864 Red. masses -- 1.4778 1.1968 1.1694 Frc consts -- 1.1932 1.0294 1.1077 IR Inten -- 0.0812 0.2403 0.4074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 3 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 4 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 5 1 0.12 0.47 -0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 6 1 -0.03 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 7 1 -0.13 0.47 0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 8 1 0.03 -0.45 0.15 0.03 -0.01 0.01 0.01 0.00 0.00 9 1 0.01 0.00 0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 10 1 -0.01 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 11 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 12 1 -0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 13 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 14 1 0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 15 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 16 1 0.07 -0.03 0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 25 26 27 A A A Frequencies -- 1353.6077 1370.8306 1393.0407 Red. masses -- 1.1969 1.2493 1.1027 Frc consts -- 1.2921 1.3832 1.2607 IR Inten -- 0.0218 0.4079 0.7296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 -0.03 0.00 2 6 -0.02 0.02 0.04 -0.04 0.00 0.04 0.02 -0.02 -0.03 3 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 -0.02 -0.02 0.03 4 6 -0.01 -0.06 0.00 -0.01 0.02 -0.01 0.00 -0.03 0.00 5 1 0.08 0.39 -0.16 0.02 -0.25 0.17 0.02 0.17 -0.12 6 1 -0.07 0.38 0.17 0.11 -0.26 -0.12 -0.07 0.16 0.10 7 1 0.08 -0.39 -0.16 0.02 0.25 0.17 -0.02 0.17 0.12 8 1 -0.07 -0.39 0.17 0.11 0.26 -0.12 0.07 0.16 -0.09 9 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 0.22 0.03 -0.40 10 1 -0.10 0.03 0.11 -0.08 0.04 0.22 -0.22 0.02 0.40 11 6 0.04 0.02 -0.04 0.05 0.05 -0.05 0.03 -0.03 -0.03 12 1 0.09 -0.13 -0.10 0.14 -0.18 -0.13 -0.03 0.13 0.03 13 6 0.04 -0.02 -0.04 0.05 -0.05 -0.05 -0.03 -0.03 0.03 14 1 0.09 0.13 -0.10 0.14 0.18 -0.13 0.03 0.13 -0.03 15 1 -0.16 0.19 0.06 -0.15 0.36 0.14 -0.13 0.40 0.10 16 1 -0.16 -0.19 0.06 -0.15 -0.36 0.14 0.13 0.40 -0.10 28 29 30 A A A Frequencies -- 1395.5674 1483.9993 1540.3859 Red. masses -- 1.1157 1.8361 3.7929 Frc consts -- 1.2802 2.3824 5.3024 IR Inten -- 0.2941 0.9714 3.6741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.02 -0.05 0.01 -0.06 0.28 -0.02 2 6 0.01 -0.01 -0.01 0.08 -0.08 -0.11 0.06 0.04 0.01 3 6 -0.01 -0.01 0.01 0.08 0.08 -0.11 0.06 -0.03 0.01 4 6 0.01 0.06 0.00 0.02 0.05 0.01 -0.06 -0.28 -0.02 5 1 -0.03 -0.36 0.27 -0.05 0.04 -0.10 0.08 -0.11 0.33 6 1 0.16 -0.37 -0.22 -0.08 0.04 0.04 0.28 -0.12 -0.18 7 1 0.03 -0.36 -0.27 -0.05 -0.04 -0.10 0.08 0.11 0.33 8 1 -0.16 -0.37 0.22 -0.08 -0.04 0.04 0.28 0.12 -0.18 9 1 0.10 0.01 -0.17 -0.20 0.03 0.43 -0.21 0.00 0.09 10 1 -0.10 0.01 0.17 -0.20 -0.03 0.43 -0.22 0.00 0.09 11 6 0.01 -0.01 -0.02 -0.06 -0.07 0.05 0.01 -0.20 -0.01 12 1 -0.02 0.06 0.02 -0.09 0.07 0.12 -0.12 0.05 0.06 13 6 -0.01 -0.01 0.02 -0.06 0.07 0.05 0.01 0.20 -0.01 14 1 0.02 0.06 -0.02 -0.09 -0.07 0.12 -0.12 -0.05 0.06 15 1 -0.08 0.18 0.04 -0.03 0.42 0.07 -0.19 -0.02 -0.08 16 1 0.08 0.18 -0.04 -0.02 -0.42 0.07 -0.19 0.02 -0.08 31 32 33 A A A Frequencies -- 1689.3697 1720.1012 3144.7326 Red. masses -- 6.6488 8.8657 1.0978 Frc consts -- 11.1801 15.4551 6.3965 IR Inten -- 3.8894 0.0641 0.0041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.02 0.31 0.01 0.02 0.00 -0.06 2 6 -0.20 0.19 0.20 0.09 -0.15 -0.12 0.00 -0.01 0.01 3 6 0.19 0.19 -0.20 0.09 0.15 -0.12 0.00 -0.01 -0.01 4 6 0.01 -0.01 0.01 0.02 -0.31 0.01 -0.02 0.00 0.06 5 1 0.05 0.03 0.02 -0.13 -0.03 0.14 -0.25 0.26 0.35 6 1 0.01 0.01 0.01 0.03 -0.03 -0.19 -0.06 -0.24 0.38 7 1 -0.05 0.02 -0.02 -0.13 0.03 0.14 0.24 0.26 -0.34 8 1 -0.01 0.01 -0.01 0.03 0.03 -0.18 0.06 -0.23 -0.37 9 1 -0.04 0.16 0.16 0.08 0.10 -0.03 0.01 0.08 0.01 10 1 0.04 0.16 -0.16 0.08 -0.10 -0.03 -0.01 0.09 -0.01 11 6 0.23 -0.20 -0.22 -0.13 0.43 0.12 0.00 0.00 0.00 12 1 -0.05 0.36 -0.01 0.07 -0.01 0.01 -0.05 -0.05 0.07 13 6 -0.23 -0.21 0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 14 1 0.05 0.36 0.01 0.07 0.00 0.01 0.05 -0.04 -0.06 15 1 -0.06 -0.21 0.09 0.12 0.18 0.01 0.05 0.06 -0.17 16 1 0.07 -0.21 -0.09 0.12 -0.17 0.01 -0.05 0.06 0.16 34 35 36 A A A Frequencies -- 3149.1832 3150.6657 3174.2672 Red. masses -- 1.0938 1.0914 1.1085 Frc consts -- 6.3909 6.3834 6.5808 IR Inten -- 3.0318 0.7936 7.6396 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 2 6 0.01 0.04 -0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 3 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.03 -0.01 0.06 5 1 0.02 -0.02 -0.03 0.08 -0.09 -0.12 0.28 -0.30 -0.40 6 1 0.00 0.01 -0.02 0.02 0.08 -0.13 0.05 0.21 -0.32 7 1 0.03 0.03 -0.04 -0.08 -0.08 0.11 0.28 0.31 -0.40 8 1 0.01 -0.02 -0.03 -0.02 0.08 0.12 0.05 -0.22 -0.33 9 1 0.04 0.30 0.02 0.04 0.28 0.02 -0.01 -0.04 -0.01 10 1 0.04 -0.31 0.02 -0.04 0.27 -0.02 -0.01 0.05 -0.01 11 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 12 1 0.14 0.13 -0.18 -0.18 -0.16 0.24 -0.03 -0.03 0.04 13 6 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 14 1 0.13 -0.12 -0.17 0.19 -0.17 -0.24 -0.04 0.04 0.05 15 1 -0.16 -0.18 0.53 0.13 0.15 -0.44 0.00 0.00 -0.02 16 1 -0.16 0.18 0.51 -0.14 0.16 0.47 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.5885 3183.4458 3187.3084 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2891 IR Inten -- 12.3533 42.1900 18.3325 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 2 6 0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 3 6 -0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 5 1 0.00 0.00 0.00 0.05 -0.05 -0.07 -0.20 0.19 0.29 6 1 0.00 -0.01 0.02 -0.01 -0.02 0.04 0.09 0.28 -0.50 7 1 0.01 0.01 -0.01 0.05 0.05 -0.07 -0.19 -0.18 0.28 8 1 0.00 -0.02 -0.03 -0.01 0.02 0.04 0.09 -0.28 -0.49 9 1 -0.03 -0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 10 1 0.03 -0.21 0.02 -0.01 0.09 0.00 0.01 -0.08 0.01 11 6 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 12 1 -0.33 -0.29 0.43 0.35 0.31 -0.45 0.04 0.04 -0.05 13 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 14 1 0.33 -0.29 -0.42 0.35 -0.31 -0.45 0.04 -0.04 -0.06 15 1 -0.08 -0.08 0.25 0.07 0.07 -0.22 0.02 0.03 -0.06 16 1 0.08 -0.08 -0.26 0.07 -0.07 -0.22 0.02 -0.02 -0.06 40 41 42 A A A Frequencies -- 3195.9369 3197.8737 3198.6123 Red. masses -- 1.0518 1.0549 1.0504 Frc consts -- 6.3298 6.3563 6.3319 IR Inten -- 2.4449 4.5048 40.3155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.01 0.00 0.01 -0.03 0.00 2 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 0.01 -0.02 -0.01 3 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 -0.01 -0.03 0.01 4 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.01 5 1 0.14 -0.14 -0.20 0.05 -0.05 -0.08 -0.18 0.18 0.27 6 1 -0.05 -0.16 0.28 -0.01 -0.04 0.08 0.06 0.19 -0.34 7 1 -0.14 -0.14 0.21 0.03 0.03 -0.04 0.19 0.19 -0.28 8 1 0.05 -0.17 -0.29 0.00 0.01 0.03 -0.06 0.20 0.36 9 1 0.05 0.46 0.07 0.06 0.59 0.08 0.04 0.40 0.06 10 1 -0.05 0.47 -0.07 0.07 -0.62 0.09 -0.03 0.33 -0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 -0.02 -0.02 0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 0.02 -0.02 -0.03 15 1 -0.08 -0.11 0.26 0.09 0.13 -0.30 -0.06 -0.08 0.19 16 1 0.07 -0.11 -0.25 0.08 -0.12 -0.28 0.07 -0.09 -0.23 ------------------- - 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 6 and mass 12.00000 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 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 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 -- 412.37622 467.70007 735.31073 X 0.99964 -0.00068 -0.02695 Y 0.00068 1.00000 -0.00005 Z 0.02695 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18519 0.11779 Rotational constants (GHZ): 4.37644 3.85876 2.45439 1 imaginary frequencies ignored. Zero-point vibrational energy 371829.4 (Joules/Mol) 88.86936 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.84 354.73 392.18 560.92 607.73 (Kelvin) 727.97 906.02 986.45 1049.92 1175.38 1260.96 1318.30 1328.32 1350.21 1416.29 1428.05 1505.56 1566.16 1583.54 1584.38 1684.26 1738.44 1824.35 1947.54 1972.32 2004.27 2007.91 2135.14 2216.27 2430.62 2474.84 4524.56 4530.97 4533.10 4567.06 4567.52 4580.26 4585.82 4598.23 4601.02 4602.08 Zero-point correction= 0.141622 (Hartree/Particle) Thermal correction to Energy= 0.147799 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112363 Sum of electronic and zero-point Energies= 0.253277 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224018 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.883 76.568 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.968 17.921 10.986 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.676 1.724 1.580 Vibration 4 0.758 1.492 1.001 Vibration 5 0.785 1.422 0.884 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207392D-51 -51.683207 -119.004982 Total V=0 0.287349D+14 13.458409 30.989132 Vib (Bot) 0.526360D-64 -64.278717 -148.007215 Vib (Bot) 1 0.137827D+01 0.139334 0.320829 Vib (Bot) 2 0.792904D+00 -0.100780 -0.232053 Vib (Bot) 3 0.708068D+00 -0.149925 -0.345215 Vib (Bot) 4 0.460552D+00 -0.336722 -0.775330 Vib (Bot) 5 0.414943D+00 -0.382012 -0.879615 Vib (Bot) 6 0.323104D+00 -0.490658 -1.129781 Vib (V=0) 0.729289D+01 0.862899 1.986899 Vib (V=0) 1 0.196616D+01 0.293619 0.676083 Vib (V=0) 2 0.143739D+01 0.157574 0.362828 Vib (V=0) 3 0.136681D+01 0.135708 0.312480 Vib (V=0) 4 0.117979D+01 0.071803 0.165332 Vib (V=0) 5 0.114975D+01 0.060604 0.139546 Vib (V=0) 6 0.109531D+01 0.039538 0.091039 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134807D+06 5.129712 11.811599 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037832 -0.000042016 0.000007053 2 6 0.000030393 0.000039755 -0.000014100 3 6 0.000014846 -0.000092958 -0.000116067 4 6 -0.000101680 0.000020003 0.000066290 5 1 0.000004783 0.000002477 -0.000005731 6 1 0.000013707 0.000013508 -0.000008119 7 1 0.000039500 0.000015587 -0.000002804 8 1 0.000011513 -0.000001574 -0.000027212 9 1 -0.000007703 0.000003869 0.000003944 10 1 0.000001884 -0.000004140 0.000004689 11 6 0.000008523 0.000119385 -0.000021051 12 1 -0.000002031 0.000008534 0.000007962 13 6 0.000085579 -0.000078878 0.000058320 14 1 -0.000016501 -0.000000762 0.000029303 15 1 -0.000017470 -0.000016501 0.000011996 16 1 -0.000027511 0.000013710 0.000005527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119385 RMS 0.000041185 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126840 RMS 0.000021591 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 --- -0.09610 0.00173 0.01117 0.01186 0.01219 Eigenvalues --- 0.01774 0.02022 0.02445 0.02950 0.03092 Eigenvalues --- 0.03323 0.03447 0.03592 0.04542 0.04690 Eigenvalues --- 0.04858 0.05282 0.05369 0.05528 0.06493 Eigenvalues --- 0.06681 0.06759 0.08100 0.10020 0.11565 Eigenvalues --- 0.11659 0.13416 0.15902 0.34582 0.34606 Eigenvalues --- 0.34659 0.34682 0.35458 0.36049 0.36505 Eigenvalues --- 0.36919 0.37147 0.37440 0.46835 0.60890 Eigenvalues --- 0.61185 0.72687 Eigenvalue 1 is -9.61D-02 should be greater than 0.000000 Eigenvector: R1 R8 D15 D17 R2 1 -0.57838 -0.57765 -0.17500 0.17498 0.15655 D24 D38 D23 D39 R15 1 0.15247 -0.15234 0.14059 -0.14043 -0.13481 Angle between quadratic step and forces= 67.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026385 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00348 -0.00003 0.00000 0.00042 0.00042 4.00390 R2 2.61347 0.00001 0.00000 0.00012 0.00012 2.61358 R3 2.07916 0.00000 0.00000 -0.00004 -0.00004 2.07912 R4 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07802 R5 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R6 2.61151 -0.00001 0.00000 0.00003 0.00003 2.61155 R7 2.08017 0.00000 0.00000 -0.00001 -0.00001 2.08016 R8 4.00503 -0.00006 0.00000 -0.00114 -0.00114 4.00389 R9 2.07656 0.00000 0.00000 0.00003 0.00003 2.07660 R10 2.61160 -0.00011 0.00000 -0.00005 -0.00005 2.61155 R11 2.08014 -0.00001 0.00000 0.00002 0.00002 2.08016 R12 2.07905 0.00003 0.00000 0.00007 0.00007 2.07912 R13 2.07792 0.00002 0.00000 0.00010 0.00010 2.07802 R14 2.08218 -0.00001 0.00000 -0.00001 -0.00001 2.08218 R15 2.64093 -0.00013 0.00000 -0.00030 -0.00030 2.64063 R16 2.08218 -0.00001 0.00000 0.00000 0.00000 2.08218 A1 1.91888 -0.00002 0.00000 -0.00002 -0.00002 1.91886 A2 1.57415 0.00001 0.00000 -0.00015 -0.00015 1.57400 A3 1.58605 0.00002 0.00000 -0.00014 -0.00014 1.58591 A4 2.09405 0.00001 0.00000 0.00010 0.00010 2.09416 A5 2.09459 -0.00001 0.00000 -0.00009 -0.00009 2.09450 A6 2.01189 0.00000 0.00000 0.00013 0.00013 2.01202 A7 1.77399 0.00000 0.00000 -0.00003 -0.00003 1.77396 A8 1.73405 -0.00001 0.00000 -0.00021 -0.00021 1.73384 A9 1.55124 0.00002 0.00000 0.00000 0.00000 1.55124 A10 2.09426 0.00001 0.00000 0.00008 0.00008 2.09433 A11 2.00271 -0.00001 0.00000 -0.00007 -0.00007 2.00265 A12 2.11601 0.00000 0.00000 0.00009 0.00009 2.11610 A13 1.77384 0.00000 0.00000 0.00012 0.00012 1.77396 A14 1.73358 0.00001 0.00000 0.00026 0.00026 1.73384 A15 1.55104 0.00001 0.00000 0.00020 0.00020 1.55124 A16 2.09439 0.00000 0.00000 -0.00006 -0.00006 2.09433 A17 2.00276 0.00000 0.00000 -0.00012 -0.00012 2.00265 A18 2.11615 -0.00001 0.00000 -0.00005 -0.00005 2.11610 A19 1.91880 -0.00001 0.00000 0.00006 0.00006 1.91886 A20 2.09409 0.00001 0.00000 0.00007 0.00007 2.09416 A21 2.09476 -0.00001 0.00000 -0.00026 -0.00026 2.09450 A22 1.57359 0.00002 0.00000 0.00041 0.00041 1.57400 A23 1.58568 0.00001 0.00000 0.00023 0.00023 1.58591 A24 2.01212 0.00000 0.00000 -0.00010 -0.00010 2.01202 A25 2.08816 0.00001 0.00000 0.00003 0.00003 2.08818 A26 2.11498 0.00000 0.00000 0.00003 0.00003 2.11501 A27 2.06644 -0.00001 0.00000 -0.00002 -0.00002 2.06642 A28 2.11489 0.00003 0.00000 0.00012 0.00012 2.11501 A29 2.08825 -0.00002 0.00000 -0.00006 -0.00006 2.08818 A30 2.06641 -0.00001 0.00000 0.00001 0.00001 2.06642 D1 3.05958 -0.00001 0.00000 -0.00022 -0.00022 3.05936 D2 0.90499 -0.00001 0.00000 -0.00022 -0.00022 0.90477 D3 -1.21555 -0.00001 0.00000 -0.00029 -0.00029 -1.21584 D4 -1.09090 0.00000 0.00000 -0.00017 -0.00017 -1.09107 D5 3.03770 0.00000 0.00000 -0.00017 -0.00017 3.03752 D6 0.91716 0.00000 0.00000 -0.00024 -0.00024 0.91691 D7 0.92111 0.00000 0.00000 -0.00005 -0.00005 0.92106 D8 -1.23348 0.00000 0.00000 -0.00005 -0.00005 -1.23353 D9 2.92916 0.00000 0.00000 -0.00012 -0.00012 2.92904 D10 -0.00016 -0.00001 0.00000 0.00016 0.00016 0.00000 D11 1.78499 0.00001 0.00000 0.00076 0.00076 1.78575 D12 -1.80089 -0.00001 0.00000 -0.00003 -0.00003 -1.80092 D13 -1.78607 -0.00001 0.00000 0.00032 0.00032 -1.78575 D14 -0.00091 0.00001 0.00000 0.00091 0.00091 0.00000 D15 2.69639 -0.00001 0.00000 0.00013 0.00013 2.69651 D16 1.80099 0.00000 0.00000 -0.00007 -0.00007 1.80092 D17 -2.69703 0.00002 0.00000 0.00052 0.00052 -2.69651 D18 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D19 1.91923 0.00000 0.00000 0.00018 0.00018 1.91941 D20 -1.04299 -0.00001 0.00000 -0.00006 -0.00006 -1.04305 D21 0.01085 0.00000 0.00000 0.00032 0.00032 0.01118 D22 -2.95137 -0.00001 0.00000 0.00008 0.00008 -2.95129 D23 -2.71635 0.00002 0.00000 0.00007 0.00007 -2.71629 D24 0.60461 0.00001 0.00000 -0.00017 -0.00017 0.60443 D25 -3.05930 0.00001 0.00000 -0.00006 -0.00006 -3.05936 D26 1.09140 0.00000 0.00000 -0.00033 -0.00033 1.09107 D27 -0.92082 0.00000 0.00000 -0.00024 -0.00024 -0.92106 D28 -0.90478 0.00001 0.00000 0.00001 0.00001 -0.90477 D29 -3.03727 0.00000 0.00000 -0.00026 -0.00026 -3.03753 D30 1.23370 0.00000 0.00000 -0.00017 -0.00017 1.23353 D31 1.21583 0.00001 0.00000 0.00001 0.00001 1.21584 D32 -0.91665 0.00000 0.00000 -0.00026 -0.00026 -0.91691 D33 -2.92887 -0.00001 0.00000 -0.00017 -0.00017 -2.92904 D34 1.04329 0.00001 0.00000 -0.00023 -0.00023 1.04305 D35 -1.91877 -0.00001 0.00000 -0.00064 -0.00064 -1.91941 D36 2.95122 0.00001 0.00000 0.00007 0.00007 2.95129 D37 -0.01084 0.00000 0.00000 -0.00034 -0.00034 -0.01118 D38 -0.60382 -0.00002 0.00000 -0.00061 -0.00061 -0.60444 D39 2.71730 -0.00003 0.00000 -0.00102 -0.00102 2.71628 D40 -0.00059 0.00001 0.00000 0.00059 0.00059 0.00000 D41 2.96366 0.00002 0.00000 0.00098 0.00098 2.96464 D42 -2.96498 0.00000 0.00000 0.00034 0.00034 -2.96464 D43 -0.00073 0.00001 0.00000 0.00073 0.00073 0.00000 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001009 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-1.786328D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1186 -DE/DX = 0.0 ! ! R2 R(1,4) 1.383 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1002 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0996 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,11) 1.382 -DE/DX = 0.0 ! ! R7 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1194 -DE/DX = -0.0001 ! ! R9 R(3,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,13) 1.382 -DE/DX = -0.0001 ! ! R11 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1002 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0996 -DE/DX = 0.0 ! ! R14 R(11,12) 1.1018 -DE/DX = 0.0 ! ! R15 R(11,13) 1.3975 -DE/DX = -0.0001 ! ! R16 R(13,14) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.9437 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.1924 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.8741 -DE/DX = 0.0 ! ! A4 A(4,1,5) 119.9804 -DE/DX = 0.0 ! ! A5 A(4,1,6) 120.011 -DE/DX = 0.0 ! ! A6 A(5,1,6) 115.2728 -DE/DX = 0.0 ! ! A7 A(1,2,10) 101.6421 -DE/DX = 0.0 ! ! A8 A(1,2,11) 99.3535 -DE/DX = 0.0 ! ! A9 A(1,2,15) 88.8796 -DE/DX = 0.0 ! ! A10 A(10,2,11) 119.992 -DE/DX = 0.0 ! ! A11 A(10,2,15) 114.7469 -DE/DX = 0.0 ! ! A12 A(11,2,15) 121.2386 -DE/DX = 0.0 ! ! A13 A(4,3,9) 101.6335 -DE/DX = 0.0 ! ! A14 A(4,3,13) 99.3271 -DE/DX = 0.0 ! ! A15 A(4,3,16) 88.8683 -DE/DX = 0.0 ! ! A16 A(9,3,13) 119.9997 -DE/DX = 0.0 ! ! A17 A(9,3,16) 114.7499 -DE/DX = 0.0 ! ! A18 A(13,3,16) 121.2466 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.9391 -DE/DX = 0.0 ! ! A20 A(1,4,7) 119.9825 -DE/DX = 0.0 ! ! A21 A(1,4,8) 120.021 -DE/DX = 0.0 ! ! A22 A(3,4,7) 90.1599 -DE/DX = 0.0 ! ! A23 A(3,4,8) 90.853 -DE/DX = 0.0 ! ! A24 A(7,4,8) 115.2859 -DE/DX = 0.0 ! ! A25 A(2,11,12) 119.6425 -DE/DX = 0.0 ! ! A26 A(2,11,13) 121.1793 -DE/DX = 0.0 ! ! A27 A(12,11,13) 118.3982 -DE/DX = 0.0 ! ! A28 A(3,13,11) 121.1744 -DE/DX = 0.0 ! ! A29 A(3,13,14) 119.6478 -DE/DX = 0.0 ! ! A30 A(11,13,14) 118.3964 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) 175.301 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) 51.8521 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -69.646 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -62.5038 -DE/DX = 0.0 ! ! D5 D(5,1,2,11) 174.0473 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 52.5492 -DE/DX = 0.0 ! ! D7 D(6,1,2,10) 52.7756 -DE/DX = 0.0 ! ! D8 D(6,1,2,11) -70.6734 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) 167.8285 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0094 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 102.2726 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -103.1836 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -102.3343 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0523 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 154.4915 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 103.1894 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -154.5286 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0152 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) 109.9637 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) -59.7591 -DE/DX = 0.0 ! ! D21 D(10,2,11,12) 0.6219 -DE/DX = 0.0 ! ! D22 D(10,2,11,13) -169.101 -DE/DX = 0.0 ! ! D23 D(15,2,11,12) -155.6357 -DE/DX = 0.0 ! ! D24 D(15,2,11,13) 34.6415 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) -175.2851 -DE/DX = 0.0 ! ! D26 D(9,3,4,7) 62.5325 -DE/DX = 0.0 ! ! D27 D(9,3,4,8) -52.7591 -DE/DX = 0.0 ! ! D28 D(13,3,4,1) -51.8402 -DE/DX = 0.0 ! ! D29 D(13,3,4,7) -174.0226 -DE/DX = 0.0 ! ! D30 D(13,3,4,8) 70.6858 -DE/DX = 0.0 ! ! D31 D(16,3,4,1) 69.662 -DE/DX = 0.0 ! ! D32 D(16,3,4,7) -52.5205 -DE/DX = 0.0 ! ! D33 D(16,3,4,8) -167.812 -DE/DX = 0.0 ! ! D34 D(4,3,13,11) 59.776 -DE/DX = 0.0 ! ! D35 D(4,3,13,14) -109.9376 -DE/DX = 0.0 ! ! D36 D(9,3,13,11) 169.0926 -DE/DX = 0.0 ! ! D37 D(9,3,13,14) -0.621 -DE/DX = 0.0 ! ! D38 D(16,3,13,11) -34.5965 -DE/DX = 0.0 ! ! D39 D(16,3,13,14) 155.6899 -DE/DX = 0.0 ! ! D40 D(2,11,13,3) -0.0336 -DE/DX = 0.0 ! ! D41 D(2,11,13,14) 169.8052 -DE/DX = 0.0 ! ! D42 D(12,11,13,3) -169.8808 -DE/DX = 0.0 ! ! 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WEINBERG Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 17:46:54 2013.