Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8616. 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 18-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo extension product opt.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 -0.11923 1.25795 1.56568 C -0.41956 -0.16629 1.23574 C 0.80208 -0.84506 0.66437 C 1.43507 -0.0519 -0.41885 C 0.6772 1.24099 -0.70975 C 0.45994 1.98071 0.59363 H -0.37353 1.62767 2.55149 H -0.87908 -0.73157 2.06589 C 1.22539 -2.03891 1.08761 C 2.53502 -0.39413 -1.0904 H 1.11442 1.85383 -1.52328 H 0.74992 3.01827 0.66182 S -1.6018 -0.08394 -0.22332 O -0.62984 0.89651 -1.21872 O -1.7142 -1.43584 -0.75262 H 3.08627 -1.30663 -0.90501 H 2.96184 0.20445 -1.88295 H 2.082 -2.54894 0.6704 H 0.73856 -2.60319 1.86926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4925 estimate D2E/DX2 ! ! R2 R(1,6) 1.3426 estimate D2E/DX2 ! ! R3 R(1,7) 1.0831 estimate D2E/DX2 ! ! R4 R(2,3) 1.5098 estimate D2E/DX2 ! ! R5 R(2,8) 1.1045 estimate D2E/DX2 ! ! R6 R(2,13) 1.8797 estimate D2E/DX2 ! ! R7 R(3,4) 1.4843 estimate D2E/DX2 ! ! R8 R(3,9) 1.3355 estimate D2E/DX2 ! ! R9 R(4,5) 1.5266 estimate D2E/DX2 ! ! R10 R(4,10) 1.3334 estimate D2E/DX2 ! ! R11 R(5,6) 1.5143 estimate D2E/DX2 ! ! R12 R(5,11) 1.1084 estimate D2E/DX2 ! ! R13 R(5,14) 1.4443 estimate D2E/DX2 ! ! R14 R(6,12) 1.0795 estimate D2E/DX2 ! ! R15 R(9,18) 1.0807 estimate D2E/DX2 ! ! R16 R(9,19) 1.08 estimate D2E/DX2 ! ! R17 R(10,16) 1.0821 estimate D2E/DX2 ! ! R18 R(10,17) 1.081 estimate D2E/DX2 ! ! R19 R(13,14) 1.702 estimate D2E/DX2 ! ! R20 R(13,15) 1.4562 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.1327 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.6653 estimate D2E/DX2 ! ! A3 A(6,1,7) 125.2014 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.4782 estimate D2E/DX2 ! ! A5 A(1,2,8) 113.9524 estimate D2E/DX2 ! ! A6 A(1,2,13) 104.8538 estimate D2E/DX2 ! ! A7 A(3,2,8) 113.0156 estimate D2E/DX2 ! ! A8 A(3,2,13) 103.5822 estimate D2E/DX2 ! ! A9 A(8,2,13) 110.131 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.3954 estimate D2E/DX2 ! ! A11 A(2,3,9) 122.5755 estimate D2E/DX2 ! ! A12 A(4,3,9) 125.015 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.328 estimate D2E/DX2 ! ! A14 A(3,4,10) 125.6043 estimate D2E/DX2 ! ! A15 A(5,4,10) 122.0672 estimate D2E/DX2 ! ! A16 A(4,5,6) 108.7178 estimate D2E/DX2 ! ! A17 A(4,5,11) 114.3485 estimate D2E/DX2 ! ! A18 A(4,5,14) 108.3251 estimate D2E/DX2 ! ! A19 A(6,5,11) 114.7234 estimate D2E/DX2 ! ! A20 A(6,5,14) 106.8566 estimate D2E/DX2 ! ! A21 A(11,5,14) 103.3084 estimate D2E/DX2 ! ! A22 A(1,6,5) 114.965 estimate D2E/DX2 ! ! A23 A(1,6,12) 125.9837 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.0346 estimate D2E/DX2 ! ! A25 A(3,9,18) 123.419 estimate D2E/DX2 ! ! A26 A(3,9,19) 123.611 estimate D2E/DX2 ! ! A27 A(18,9,19) 112.9617 estimate D2E/DX2 ! ! A28 A(4,10,16) 123.3936 estimate D2E/DX2 ! ! A29 A(4,10,17) 123.5608 estimate D2E/DX2 ! ! A30 A(16,10,17) 113.0422 estimate D2E/DX2 ! ! A31 A(2,13,14) 96.8937 estimate D2E/DX2 ! ! A32 A(2,13,15) 106.8594 estimate D2E/DX2 ! ! A33 A(14,13,15) 111.488 estimate D2E/DX2 ! ! A34 A(5,14,13) 116.6211 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 50.4893 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 178.9945 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -60.5123 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -129.2461 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -0.7409 estimate D2E/DX2 ! ! D6 D(7,1,2,13) 119.7523 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 1.91 estimate D2E/DX2 ! ! D8 D(2,1,6,12) -179.6032 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -178.3742 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 0.1126 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -49.0469 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 132.2557 estimate D2E/DX2 ! ! D13 D(8,2,3,4) -178.0591 estimate D2E/DX2 ! ! D14 D(8,2,3,9) 3.2435 estimate D2E/DX2 ! ! D15 D(13,2,3,4) 62.7763 estimate D2E/DX2 ! ! D16 D(13,2,3,9) -115.9212 estimate D2E/DX2 ! ! D17 D(1,2,13,14) 53.8466 estimate D2E/DX2 ! ! D18 D(1,2,13,15) 168.8191 estimate D2E/DX2 ! ! D19 D(3,2,13,14) -62.0301 estimate D2E/DX2 ! ! D20 D(3,2,13,15) 52.9425 estimate D2E/DX2 ! ! D21 D(8,2,13,14) 176.8412 estimate D2E/DX2 ! ! D22 D(8,2,13,15) -68.1863 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -1.2586 estimate D2E/DX2 ! ! D24 D(2,3,4,10) 179.0078 estimate D2E/DX2 ! ! D25 D(9,3,4,5) 177.4012 estimate D2E/DX2 ! ! D26 D(9,3,4,10) -2.3325 estimate D2E/DX2 ! ! D27 D(2,3,9,18) 178.3079 estimate D2E/DX2 ! ! D28 D(2,3,9,19) -0.5704 estimate D2E/DX2 ! ! D29 D(4,3,9,18) -0.2215 estimate D2E/DX2 ! ! D30 D(4,3,9,19) -179.0999 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 51.0966 estimate D2E/DX2 ! ! D32 D(3,4,5,11) -179.2577 estimate D2E/DX2 ! ! D33 D(3,4,5,14) -64.6726 estimate D2E/DX2 ! ! D34 D(10,4,5,6) -129.1589 estimate D2E/DX2 ! ! D35 D(10,4,5,11) 0.4867 estimate D2E/DX2 ! ! D36 D(10,4,5,14) 115.0719 estimate D2E/DX2 ! ! D37 D(3,4,10,16) -0.0213 estimate D2E/DX2 ! ! D38 D(3,4,10,17) 179.2566 estimate D2E/DX2 ! ! D39 D(5,4,10,16) -179.7305 estimate D2E/DX2 ! ! D40 D(5,4,10,17) -0.4526 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -53.132 estimate D2E/DX2 ! ! D42 D(4,5,6,12) 128.2685 estimate D2E/DX2 ! ! D43 D(11,5,6,1) 177.4296 estimate D2E/DX2 ! ! D44 D(11,5,6,12) -1.1699 estimate D2E/DX2 ! ! D45 D(14,5,6,1) 63.5817 estimate D2E/DX2 ! ! D46 D(14,5,6,12) -115.0179 estimate D2E/DX2 ! ! D47 D(4,5,14,13) 57.4433 estimate D2E/DX2 ! ! D48 D(6,5,14,13) -59.5303 estimate D2E/DX2 ! ! D49 D(11,5,14,13) 179.0874 estimate D2E/DX2 ! ! D50 D(2,13,14,5) 3.3274 estimate D2E/DX2 ! ! D51 D(15,13,14,5) -107.8681 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119228 1.257947 1.565679 2 6 0 -0.419559 -0.166285 1.235743 3 6 0 0.802078 -0.845060 0.664371 4 6 0 1.435070 -0.051899 -0.418850 5 6 0 0.677202 1.240989 -0.709750 6 6 0 0.459942 1.980705 0.593634 7 1 0 -0.373529 1.627670 2.551491 8 1 0 -0.879081 -0.731572 2.065891 9 6 0 1.225386 -2.038912 1.087613 10 6 0 2.535019 -0.394131 -1.090399 11 1 0 1.114421 1.853826 -1.523281 12 1 0 0.749924 3.018270 0.661821 13 16 0 -1.601797 -0.083940 -0.223323 14 8 0 -0.629842 0.896506 -1.218719 15 8 0 -1.714199 -1.435839 -0.752623 16 1 0 3.086268 -1.306630 -0.905006 17 1 0 2.961842 0.204452 -1.882946 18 1 0 2.081996 -2.548940 0.670402 19 1 0 0.738556 -2.603194 1.869255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492479 0.000000 3 C 2.466536 1.509834 0.000000 4 C 2.840756 2.488054 1.484302 0.000000 5 C 2.410843 2.639744 2.501080 1.526613 0.000000 6 C 1.342642 2.407362 2.847281 2.471331 1.514329 7 H 1.083139 2.225216 3.325307 3.861982 3.448079 8 H 2.187641 1.104471 2.191674 3.462829 3.743955 9 C 3.592466 2.496902 1.335517 2.502323 3.780049 10 C 4.102333 3.767278 2.507118 1.333412 2.503996 11 H 3.379147 3.747820 3.488175 2.225842 1.108405 12 H 2.161278 3.440707 3.863683 3.326141 2.246157 13 S 2.683132 1.879718 2.673185 3.043324 2.680650 14 O 2.853811 2.682933 2.937597 2.408967 1.444328 15 O 3.895502 2.690996 2.947633 3.456095 3.589714 16 H 4.791299 4.263099 2.809540 2.130059 3.511707 17 H 4.742980 4.614926 3.500697 2.130804 2.769545 18 H 4.487683 3.500633 2.131064 2.800035 4.271045 19 H 3.966908 2.771479 2.132326 3.497093 4.629554 6 7 8 9 10 6 C 0.000000 7 H 2.156968 0.000000 8 H 3.364070 2.461181 0.000000 9 C 4.121558 4.259494 2.663634 0.000000 10 C 3.575158 5.080423 4.661771 3.027240 0.000000 11 H 2.219408 4.343836 4.851854 4.688549 2.694215 12 H 1.079481 2.601301 4.322775 5.097299 4.230995 13 S 3.030007 3.483941 2.486412 3.678781 4.238076 14 O 2.376497 3.848997 3.674428 4.168659 3.420315 15 O 4.267560 4.701027 3.022819 3.520131 4.388064 16 H 4.466551 5.703305 4.988077 2.823057 1.082082 17 H 3.943099 5.728393 5.587678 4.107576 1.081023 18 H 4.811926 5.197323 3.744088 1.080729 2.819371 19 H 4.766232 4.427459 2.481609 1.079992 4.106920 11 12 13 14 15 11 H 0.000000 12 H 2.502690 0.000000 13 S 3.580875 3.992215 0.000000 14 O 2.012877 3.153104 1.701994 0.000000 15 O 4.406461 5.283147 1.456167 2.613983 0.000000 16 H 3.776099 5.159284 4.892608 4.331478 4.804623 17 H 2.502550 4.391582 4.864599 3.717570 5.082671 18 H 5.013262 5.724362 4.521648 4.774300 4.204175 19 H 5.613876 5.749686 4.025267 4.863743 3.775310 16 17 18 19 16 H 0.000000 17 H 1.804222 0.000000 18 H 2.243615 3.856797 0.000000 19 H 3.858673 5.186992 1.801395 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.345973 -1.011824 1.692848 2 6 0 0.470542 0.379635 1.167664 3 6 0 -0.832121 0.830282 0.551560 4 6 0 -1.385294 -0.169428 -0.395926 5 6 0 -0.485184 -1.394282 -0.537638 6 6 0 -0.160192 -1.921036 0.844426 7 1 0 0.658726 -1.213164 2.710117 8 1 0 0.874098 1.100956 1.900257 9 6 0 -1.386137 2.013934 0.826592 10 6 0 -2.529117 -0.049589 -1.070682 11 1 0 -0.860705 -2.157594 -1.248202 12 1 0 -0.324528 -2.966180 1.058779 13 16 0 1.629442 0.236761 -0.305388 14 8 0 0.763304 -0.974250 -1.130034 15 8 0 1.572592 1.508515 -1.012377 16 1 0 -3.180977 0.810322 -0.989865 17 1 0 -2.895644 -0.794843 -1.762683 18 1 0 -2.303862 2.361218 0.373659 19 1 0 -0.956167 2.730835 1.510376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576095 1.1251471 0.9672516 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8825175757 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.323432170007E-01 A.U. after 20 cycles NFock= 19 Conv=0.38D-08 -V/T= 0.9991 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17310 -1.11249 -1.03867 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90293 -0.86564 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03463 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13610 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20976 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095523 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.413743 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.914689 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.045785 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843553 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250487 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850358 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821064 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.357955 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.312993 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851042 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835789 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.822883 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.572436 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.652838 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839248 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843089 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837329 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.839195 Mulliken charges: 1 1 C -0.095523 2 C -0.413743 3 C 0.085311 4 C -0.045785 5 C 0.156447 6 C -0.250487 7 H 0.149642 8 H 0.178936 9 C -0.357955 10 C -0.312993 11 H 0.148958 12 H 0.164211 13 S 1.177117 14 O -0.572436 15 O -0.652838 16 H 0.160752 17 H 0.156911 18 H 0.162671 19 H 0.160805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054119 2 C -0.234807 3 C 0.085311 4 C -0.045785 5 C 0.305405 6 C -0.086276 9 C -0.034478 10 C 0.004670 13 S 1.177117 14 O -0.572436 15 O -0.652838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7524 Y= -1.5060 Z= 3.4682 Tot= 3.8552 N-N= 3.528825175757D+02 E-N=-6.338397776618D+02 KE=-3.453725081646D+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 0.000048968 -0.000064485 -0.000012867 2 6 -0.000000977 -0.000053497 -0.000031118 3 6 0.000095090 -0.000227418 0.000067203 4 6 0.000093106 -0.000109472 -0.000091034 5 6 -0.000048500 -0.000050122 -0.000032806 6 6 0.000051263 -0.000072833 -0.000034504 7 1 0.000012098 -0.000014181 -0.000013346 8 1 -0.000000410 -0.000004361 -0.000004286 9 6 0.000102994 0.000251364 0.000106732 10 6 -0.000052604 0.000032480 0.000110792 11 1 -0.000009811 -0.000010473 0.000000105 12 1 0.000006557 -0.000019122 -0.000004872 13 16 -0.000144723 -0.000098846 0.000005070 14 8 -0.000065423 0.000058178 0.000045154 15 8 -0.000087549 0.000264367 -0.000145726 16 1 -0.000023620 0.000040333 0.000010220 17 1 -0.000001786 0.000000186 0.000011043 18 1 -0.000000338 0.000034442 0.000021566 19 1 0.000025665 0.000043459 -0.000007324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264367 RMS 0.000080374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337479 RMS 0.000100384 Search for a local minimum. Step number 1 out of a maximum of 114 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 --- 0.00859 0.01180 0.01251 0.01289 0.01765 Eigenvalues --- 0.01911 0.02063 0.02942 0.02943 0.02970 Eigenvalues --- 0.02970 0.04927 0.05168 0.05389 0.06953 Eigenvalues --- 0.08018 0.08269 0.10584 0.11366 0.12622 Eigenvalues --- 0.14126 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18132 0.20708 0.21643 Eigenvalues --- 0.24989 0.25000 0.28277 0.28594 0.29762 Eigenvalues --- 0.31001 0.31956 0.32769 0.33193 0.33870 Eigenvalues --- 0.35618 0.35744 0.35871 0.35906 0.35995 Eigenvalues --- 0.36057 0.37371 0.51696 0.58221 0.58707 Eigenvalues --- 0.93237 RFO step: Lambda=-1.68788705D-05 EMin= 8.59052766D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00600151 RMS(Int)= 0.00001362 Iteration 2 RMS(Cart)= 0.00002271 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82038 -0.00009 0.00000 -0.00024 -0.00024 2.82013 R2 2.53723 -0.00007 0.00000 0.00008 0.00008 2.53731 R3 2.04684 -0.00002 0.00000 -0.00006 -0.00006 2.04678 R4 2.85317 0.00005 0.00000 0.00011 0.00011 2.85329 R5 2.08715 0.00000 0.00000 0.00000 0.00000 2.08714 R6 3.55215 0.00027 0.00000 0.00134 0.00134 3.55350 R7 2.80492 -0.00003 0.00000 -0.00012 -0.00012 2.80481 R8 2.52376 -0.00022 0.00000 -0.00037 -0.00037 2.52339 R9 2.88488 0.00004 0.00000 0.00015 0.00015 2.88503 R10 2.51978 -0.00015 0.00000 -0.00025 -0.00025 2.51953 R11 2.86167 -0.00012 0.00000 -0.00011 -0.00011 2.86155 R12 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 R13 2.72938 0.00002 0.00000 -0.00012 -0.00012 2.72926 R14 2.03992 -0.00002 0.00000 -0.00005 -0.00005 2.03988 R15 2.04228 -0.00002 0.00000 -0.00007 -0.00007 2.04221 R16 2.04089 -0.00004 0.00000 -0.00011 -0.00011 2.04078 R17 2.04484 -0.00004 0.00000 -0.00012 -0.00012 2.04471 R18 2.04284 -0.00001 0.00000 -0.00002 -0.00002 2.04281 R19 3.21630 0.00000 0.00000 -0.00033 -0.00034 3.21597 R20 2.75176 -0.00019 0.00000 -0.00020 -0.00020 2.75156 A1 2.02690 0.00003 0.00000 -0.00017 -0.00017 2.02673 A2 2.07110 -0.00002 0.00000 0.00005 0.00005 2.07115 A3 2.18518 -0.00001 0.00000 0.00011 0.00011 2.18529 A4 1.92821 -0.00016 0.00000 -0.00226 -0.00226 1.92595 A5 1.98884 0.00003 0.00000 -0.00025 -0.00025 1.98859 A6 1.83004 -0.00013 0.00000 -0.00086 -0.00086 1.82918 A7 1.97250 -0.00003 0.00000 -0.00005 -0.00005 1.97244 A8 1.80785 0.00029 0.00000 0.00345 0.00345 1.81130 A9 1.92215 0.00001 0.00000 0.00031 0.00031 1.92246 A10 1.96167 -0.00001 0.00000 -0.00006 -0.00007 1.96160 A11 2.13935 0.00004 0.00000 0.00024 0.00024 2.13958 A12 2.18192 -0.00003 0.00000 -0.00002 -0.00003 2.18189 A13 1.96049 0.00001 0.00000 0.00008 0.00008 1.96057 A14 2.19221 -0.00002 0.00000 -0.00009 -0.00010 2.19211 A15 2.13047 0.00001 0.00000 0.00003 0.00003 2.13050 A16 1.89748 -0.00014 0.00000 -0.00074 -0.00075 1.89674 A17 1.99576 0.00000 0.00000 -0.00008 -0.00007 1.99568 A18 1.89063 0.00027 0.00000 0.00152 0.00152 1.89215 A19 2.00230 0.00003 0.00000 -0.00001 -0.00001 2.00229 A20 1.86500 -0.00012 0.00000 -0.00037 -0.00037 1.86463 A21 1.80307 -0.00003 0.00000 -0.00017 -0.00017 1.80290 A22 2.00652 0.00002 0.00000 0.00011 0.00011 2.00663 A23 2.19883 0.00000 0.00000 -0.00002 -0.00002 2.19881 A24 2.07755 -0.00002 0.00000 -0.00011 -0.00011 2.07744 A25 2.15407 -0.00001 0.00000 -0.00004 -0.00004 2.15403 A26 2.15742 -0.00001 0.00000 -0.00005 -0.00005 2.15737 A27 1.97155 0.00002 0.00000 0.00012 0.00012 1.97167 A28 2.15362 -0.00002 0.00000 -0.00009 -0.00009 2.15353 A29 2.15654 0.00000 0.00000 0.00003 0.00003 2.15657 A30 1.97296 0.00001 0.00000 0.00007 0.00007 1.97303 A31 1.69111 -0.00008 0.00000 -0.00002 -0.00002 1.69109 A32 1.86505 0.00034 0.00000 0.00238 0.00238 1.86743 A33 1.94583 -0.00015 0.00000 -0.00081 -0.00081 1.94502 A34 2.03542 0.00006 0.00000 -0.00009 -0.00009 2.03534 D1 0.88120 0.00012 0.00000 0.00146 0.00146 0.88266 D2 3.12404 -0.00003 0.00000 -0.00077 -0.00077 3.12327 D3 -1.05614 -0.00008 0.00000 -0.00111 -0.00111 -1.05725 D4 -2.25577 0.00013 0.00000 0.00241 0.00241 -2.25336 D5 -0.01293 -0.00003 0.00000 0.00019 0.00019 -0.01275 D6 2.09007 -0.00008 0.00000 -0.00016 -0.00016 2.08992 D7 0.03334 0.00002 0.00000 0.00137 0.00137 0.03471 D8 -3.13467 0.00001 0.00000 0.00076 0.00076 -3.13391 D9 -3.11322 0.00001 0.00000 0.00035 0.00035 -3.11287 D10 0.00197 0.00000 0.00000 -0.00026 -0.00026 0.00170 D11 -0.85603 -0.00014 0.00000 -0.00530 -0.00529 -0.86132 D12 2.30830 -0.00017 0.00000 -0.01259 -0.01258 2.29571 D13 -3.10772 -0.00002 0.00000 -0.00300 -0.00300 -3.11071 D14 0.05661 -0.00006 0.00000 -0.01029 -0.01029 0.04632 D15 1.09565 -0.00021 0.00000 -0.00549 -0.00549 1.09016 D16 -2.02321 -0.00024 0.00000 -0.01278 -0.01278 -2.03598 D17 0.93980 0.00003 0.00000 0.00018 0.00018 0.93998 D18 2.94645 -0.00007 0.00000 -0.00005 -0.00005 2.94640 D19 -1.08263 0.00014 0.00000 0.00160 0.00161 -1.08102 D20 0.92402 0.00005 0.00000 0.00137 0.00137 0.92539 D21 3.08646 0.00000 0.00000 -0.00047 -0.00047 3.08599 D22 -1.19007 -0.00010 0.00000 -0.00071 -0.00071 -1.19078 D23 -0.02197 0.00007 0.00000 0.00550 0.00550 -0.01647 D24 3.12427 0.00003 0.00000 -0.00049 -0.00049 3.12378 D25 3.09623 0.00011 0.00000 0.01300 0.01300 3.10924 D26 -0.04071 0.00007 0.00000 0.00701 0.00701 -0.03370 D27 3.11206 0.00005 0.00000 0.00497 0.00497 3.11703 D28 -0.00996 0.00000 0.00000 0.00327 0.00328 -0.00668 D29 -0.00387 0.00000 0.00000 -0.00326 -0.00326 -0.00713 D30 -3.12588 -0.00004 0.00000 -0.00495 -0.00496 -3.13084 D31 0.89180 0.00004 0.00000 -0.00266 -0.00266 0.88915 D32 -3.12864 -0.00004 0.00000 -0.00338 -0.00338 -3.13202 D33 -1.12875 0.00011 0.00000 -0.00264 -0.00264 -1.13139 D34 -2.25425 0.00008 0.00000 0.00309 0.00309 -2.25116 D35 0.00849 0.00000 0.00000 0.00237 0.00237 0.01086 D36 2.00838 0.00015 0.00000 0.00310 0.00310 2.01149 D37 -0.00037 0.00001 0.00000 0.00290 0.00290 0.00253 D38 3.12862 0.00003 0.00000 0.00345 0.00345 3.13207 D39 -3.13689 -0.00004 0.00000 -0.00364 -0.00364 -3.14053 D40 -0.00790 -0.00002 0.00000 -0.00309 -0.00309 -0.01099 D41 -0.92733 -0.00011 0.00000 -0.00135 -0.00135 -0.92867 D42 2.23871 -0.00010 0.00000 -0.00078 -0.00078 2.23793 D43 3.09673 -0.00001 0.00000 -0.00058 -0.00058 3.09615 D44 -0.02042 0.00000 0.00000 -0.00002 -0.00002 -0.02043 D45 1.10971 0.00008 0.00000 -0.00014 -0.00014 1.10957 D46 -2.00744 0.00009 0.00000 0.00043 0.00043 -2.00701 D47 1.00257 -0.00014 0.00000 -0.00100 -0.00100 1.00157 D48 -1.03900 -0.00006 0.00000 -0.00071 -0.00071 -1.03971 D49 3.12566 -0.00002 0.00000 -0.00045 -0.00045 3.12522 D50 0.05807 0.00001 0.00000 0.00059 0.00059 0.05867 D51 -1.88265 -0.00029 0.00000 -0.00182 -0.00182 -1.88447 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.018279 0.001800 NO RMS Displacement 0.006001 0.001200 NO Predicted change in Energy=-8.449112D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119135 1.253822 1.565470 2 6 0 -0.422255 -0.168971 1.232469 3 6 0 0.800602 -0.846789 0.662414 4 6 0 1.432223 -0.054552 -0.422197 5 6 0 0.676514 1.240311 -0.710329 6 6 0 0.461969 1.977241 0.595012 7 1 0 -0.372247 1.621811 2.552204 8 1 0 -0.882592 -0.735010 2.061651 9 6 0 1.230741 -2.035244 1.093272 10 6 0 2.532975 -0.395932 -1.092596 11 1 0 1.114823 1.854083 -1.522546 12 1 0 0.754724 3.013844 0.665549 13 16 0 -1.605633 -0.079449 -0.226165 14 8 0 -0.631910 0.901293 -1.219235 15 8 0 -1.723704 -1.428235 -0.761844 16 1 0 3.084434 -1.308149 -0.906820 17 1 0 2.960615 0.203339 -1.884164 18 1 0 2.090934 -2.542423 0.680075 19 1 0 0.747392 -2.597027 1.878784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492351 0.000000 3 C 2.464547 1.509894 0.000000 4 C 2.840664 2.487992 1.484240 0.000000 5 C 2.410913 2.639666 2.501161 1.526691 0.000000 6 C 1.342686 2.407162 2.845059 2.470686 1.514269 7 H 1.083109 2.225107 3.322780 3.861783 3.448125 8 H 2.187353 1.104469 2.191689 3.462787 3.743872 9 C 3.586515 2.496947 1.335321 2.502076 3.780133 10 C 4.101303 3.767071 2.506880 1.333278 2.503970 11 H 3.379173 3.747728 3.488193 2.225847 1.108390 12 H 2.161288 3.440492 3.860907 3.325244 2.246013 13 S 2.682768 1.880429 2.677377 3.044277 2.680369 14 O 2.853384 2.683333 2.940830 2.410301 1.444262 15 O 3.896725 2.693845 2.956131 3.458647 3.589546 16 H 4.789443 4.262763 2.809134 2.129828 3.511600 17 H 4.742188 4.614741 3.500498 2.130689 2.769534 18 H 4.481050 3.500648 2.130832 2.799716 4.271169 19 H 3.959554 2.771507 2.132070 3.496811 4.629653 6 7 8 9 10 6 C 0.000000 7 H 2.157046 0.000000 8 H 3.363804 2.460833 0.000000 9 C 4.115739 4.251130 2.663559 0.000000 10 C 3.573379 5.078993 4.661582 3.026743 0.000000 11 H 2.219333 4.343836 4.851756 4.688582 2.694175 12 H 1.079457 2.601400 4.322477 5.089481 4.228453 13 S 3.029733 3.483513 2.487298 3.689318 4.240158 14 O 2.376073 3.848418 3.674853 4.176171 3.422766 15 O 4.267961 4.702354 3.026576 3.540998 4.392535 16 H 4.463923 5.700715 4.987745 2.822271 1.082016 17 H 3.941608 5.727250 5.587504 4.107169 1.081010 18 H 4.805011 5.187772 3.743976 1.080692 2.818720 19 H 4.759565 4.416524 2.481410 1.079933 4.106363 11 12 13 14 15 11 H 0.000000 12 H 2.502494 0.000000 13 S 3.580507 3.991854 0.000000 14 O 2.012680 3.152465 1.701817 0.000000 15 O 4.405623 5.283192 1.456062 2.613029 0.000000 16 H 3.776002 5.155532 4.895888 4.334795 4.811822 17 H 2.502533 4.389297 4.866164 3.719611 5.085714 18 H 5.013342 5.714698 4.533445 4.783351 4.227530 19 H 5.613950 5.740545 4.038036 4.872211 3.800698 16 17 18 19 16 H 0.000000 17 H 1.804197 0.000000 18 H 2.242479 3.856277 0.000000 19 H 3.857792 5.186539 1.801386 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.339829 -0.998460 1.699229 2 6 0 0.463839 0.389872 1.166064 3 6 0 -0.838866 0.831495 0.543402 4 6 0 -1.381974 -0.173546 -0.404170 5 6 0 -0.477818 -1.396883 -0.533530 6 6 0 -0.160187 -1.913936 0.853833 7 1 0 0.647196 -1.192634 2.719497 8 1 0 0.861495 1.116592 1.896545 9 6 0 -1.405302 2.008795 0.819443 10 6 0 -2.523743 -0.062149 -1.083569 11 1 0 -0.847611 -2.165547 -1.241299 12 1 0 -0.323900 -2.957958 1.073930 13 16 0 1.632379 0.239169 -0.299479 14 8 0 0.773707 -0.979075 -1.120908 15 8 0 1.579380 1.504514 -1.017956 16 1 0 -3.179838 0.795014 -1.008937 17 1 0 -2.884472 -0.812412 -1.773180 18 1 0 -2.325499 2.347613 0.365200 19 1 0 -0.984794 2.727978 1.506614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590153 1.1216353 0.9667276 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8243870761 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo extension product opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002490 0.002409 -0.001609 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.323536881060E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9991 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 0.000094320 0.000113751 0.000000286 2 6 -0.000140892 -0.000209775 -0.000239888 3 6 -0.000048649 -0.000001760 0.000072741 4 6 0.000009276 0.000114964 0.000072676 5 6 -0.000060590 -0.000081984 -0.000116882 6 6 -0.000032248 0.000036417 0.000046736 7 1 0.000000983 0.000010293 -0.000008031 8 1 -0.000053329 -0.000039451 -0.000082641 9 6 0.000118504 0.000049624 0.000149756 10 6 0.000035504 -0.000003026 -0.000018383 11 1 0.000004700 -0.000010285 -0.000019714 12 1 0.000008815 -0.000000415 0.000005729 13 16 0.000007648 -0.000153704 0.000229325 14 8 0.000071312 0.000002361 0.000020032 15 8 0.000045354 0.000236131 -0.000011038 16 1 -0.000018242 -0.000020693 -0.000028415 17 1 -0.000010551 -0.000010658 -0.000026050 18 1 -0.000017422 -0.000018000 -0.000017184 19 1 -0.000014492 -0.000013788 -0.000029053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239888 RMS 0.000083245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218351 RMS 0.000049431 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.05D-05 DEPred=-8.45D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 5.0454D-01 9.3105D-02 Trust test= 1.24D+00 RLast= 3.10D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00631 0.01204 0.01258 0.01297 0.01767 Eigenvalues --- 0.01906 0.02068 0.02942 0.02956 0.02970 Eigenvalues --- 0.03058 0.04954 0.05273 0.05362 0.07037 Eigenvalues --- 0.07711 0.08236 0.10416 0.11294 0.12087 Eigenvalues --- 0.13434 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18320 0.20707 0.22690 Eigenvalues --- 0.24997 0.25029 0.28307 0.28584 0.29780 Eigenvalues --- 0.31332 0.32101 0.32773 0.33196 0.34132 Eigenvalues --- 0.35618 0.35752 0.35874 0.35909 0.35995 Eigenvalues --- 0.36059 0.37469 0.51661 0.58391 0.59012 Eigenvalues --- 0.93067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.58730774D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31862 -0.31862 Iteration 1 RMS(Cart)= 0.00486349 RMS(Int)= 0.00000614 Iteration 2 RMS(Cart)= 0.00001025 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82013 0.00015 -0.00008 0.00062 0.00054 2.82067 R2 2.53731 -0.00003 0.00003 0.00004 0.00006 2.53737 R3 2.04678 0.00000 -0.00002 -0.00001 -0.00003 2.04675 R4 2.85329 -0.00004 0.00004 -0.00022 -0.00019 2.85310 R5 2.08714 -0.00002 0.00000 -0.00008 -0.00008 2.08707 R6 3.55350 -0.00018 0.00043 -0.00114 -0.00072 3.55278 R7 2.80481 0.00006 -0.00004 0.00027 0.00023 2.80504 R8 2.52339 0.00005 -0.00012 0.00013 0.00002 2.52341 R9 2.88503 -0.00002 0.00005 -0.00002 0.00002 2.88505 R10 2.51953 0.00005 -0.00008 0.00014 0.00005 2.51958 R11 2.86155 0.00003 -0.00004 0.00030 0.00026 2.86181 R12 2.09455 0.00001 -0.00001 0.00005 0.00004 2.09459 R13 2.72926 -0.00008 -0.00004 -0.00039 -0.00043 2.72883 R14 2.03988 0.00000 -0.00001 0.00001 0.00000 2.03987 R15 2.04221 0.00000 -0.00002 0.00001 -0.00001 2.04220 R16 2.04078 -0.00001 -0.00004 -0.00002 -0.00005 2.04073 R17 2.04471 0.00000 -0.00004 0.00002 -0.00002 2.04470 R18 2.04281 0.00001 -0.00001 0.00004 0.00003 2.04284 R19 3.21597 0.00003 -0.00011 -0.00009 -0.00019 3.21577 R20 2.75156 -0.00022 -0.00006 -0.00029 -0.00036 2.75120 A1 2.02673 0.00002 -0.00005 -0.00002 -0.00008 2.02665 A2 2.07115 0.00000 0.00002 0.00011 0.00013 2.07128 A3 2.18529 -0.00002 0.00004 -0.00009 -0.00005 2.18524 A4 1.92595 -0.00006 -0.00072 -0.00111 -0.00183 1.92412 A5 1.98859 0.00006 -0.00008 0.00073 0.00065 1.98924 A6 1.82918 -0.00006 -0.00027 -0.00017 -0.00044 1.82875 A7 1.97244 -0.00002 -0.00002 0.00000 -0.00001 1.97243 A8 1.81130 0.00013 0.00110 0.00154 0.00264 1.81394 A9 1.92246 -0.00004 0.00010 -0.00095 -0.00085 1.92160 A10 1.96160 -0.00002 -0.00002 -0.00016 -0.00020 1.96140 A11 2.13958 0.00000 0.00008 0.00004 0.00012 2.13970 A12 2.18189 0.00002 -0.00001 0.00013 0.00012 2.18201 A13 1.96057 0.00002 0.00003 0.00020 0.00022 1.96079 A14 2.19211 0.00000 -0.00003 -0.00002 -0.00005 2.19205 A15 2.13050 -0.00002 0.00001 -0.00017 -0.00016 2.13034 A16 1.89674 -0.00003 -0.00024 0.00006 -0.00017 1.89656 A17 1.99568 -0.00001 -0.00002 -0.00005 -0.00007 1.99561 A18 1.89215 0.00006 0.00049 0.00008 0.00056 1.89271 A19 2.00229 0.00002 0.00000 0.00032 0.00032 2.00261 A20 1.86463 -0.00005 -0.00012 -0.00035 -0.00046 1.86417 A21 1.80290 0.00001 -0.00005 -0.00012 -0.00017 1.80273 A22 2.00663 -0.00002 0.00004 -0.00009 -0.00005 2.00658 A23 2.19881 0.00001 -0.00001 0.00002 0.00001 2.19883 A24 2.07744 0.00001 -0.00004 0.00007 0.00003 2.07747 A25 2.15403 0.00000 -0.00001 0.00003 0.00002 2.15405 A26 2.15737 0.00000 -0.00002 0.00000 -0.00002 2.15735 A27 1.97167 -0.00001 0.00004 -0.00007 -0.00003 1.97164 A28 2.15353 0.00000 -0.00003 0.00002 -0.00001 2.15352 A29 2.15657 0.00000 0.00001 0.00000 0.00001 2.15658 A30 1.97303 0.00000 0.00002 -0.00005 -0.00003 1.97300 A31 1.69109 0.00002 -0.00001 0.00023 0.00022 1.69131 A32 1.86743 0.00006 0.00076 0.00036 0.00112 1.86855 A33 1.94502 -0.00010 -0.00026 -0.00114 -0.00140 1.94362 A34 2.03534 0.00002 -0.00003 -0.00004 -0.00007 2.03527 D1 0.88266 0.00005 0.00046 0.00079 0.00125 0.88392 D2 3.12327 0.00002 -0.00024 0.00045 0.00020 3.12348 D3 -1.05725 -0.00003 -0.00035 -0.00042 -0.00078 -1.05802 D4 -2.25336 0.00004 0.00077 0.00094 0.00170 -2.25165 D5 -0.01275 0.00001 0.00006 0.00059 0.00065 -0.01210 D6 2.08992 -0.00004 -0.00005 -0.00028 -0.00033 2.08959 D7 0.03471 0.00000 0.00044 0.00067 0.00110 0.03581 D8 -3.13391 -0.00001 0.00024 0.00040 0.00065 -3.13326 D9 -3.11287 0.00001 0.00011 0.00051 0.00062 -3.11225 D10 0.00170 0.00001 -0.00008 0.00025 0.00016 0.00187 D11 -0.86132 -0.00005 -0.00169 -0.00319 -0.00487 -0.86620 D12 2.29571 -0.00003 -0.00401 -0.00398 -0.00799 2.28772 D13 -3.11071 -0.00007 -0.00095 -0.00325 -0.00420 -3.11492 D14 0.04632 -0.00005 -0.00328 -0.00404 -0.00732 0.03900 D15 1.09016 -0.00009 -0.00175 -0.00307 -0.00482 1.08535 D16 -2.03598 -0.00007 -0.00407 -0.00386 -0.00793 -2.04392 D17 0.93998 0.00002 0.00006 -0.00041 -0.00035 0.93963 D18 2.94640 -0.00007 -0.00002 -0.00146 -0.00148 2.94492 D19 -1.08102 0.00006 0.00051 0.00025 0.00076 -1.08026 D20 0.92539 -0.00002 0.00044 -0.00080 -0.00036 0.92503 D21 3.08599 0.00003 -0.00015 -0.00016 -0.00031 3.08568 D22 -1.19078 -0.00005 -0.00023 -0.00121 -0.00143 -1.19221 D23 -0.01647 0.00005 0.00175 0.00376 0.00551 -0.01096 D24 3.12378 0.00008 -0.00016 0.00620 0.00604 3.12983 D25 3.10924 0.00003 0.00414 0.00457 0.00871 3.11795 D26 -0.03370 0.00006 0.00223 0.00701 0.00925 -0.02445 D27 3.11703 -0.00004 0.00158 -0.00077 0.00082 3.11785 D28 -0.00668 0.00002 0.00104 0.00182 0.00287 -0.00382 D29 -0.00713 -0.00001 -0.00104 -0.00166 -0.00270 -0.00982 D30 -3.13084 0.00004 -0.00158 0.00093 -0.00065 -3.13149 D31 0.88915 0.00003 -0.00085 -0.00215 -0.00299 0.88615 D32 -3.13202 0.00002 -0.00108 -0.00169 -0.00276 -3.13478 D33 -1.13139 0.00006 -0.00084 -0.00181 -0.00265 -1.13405 D34 -2.25116 -0.00001 0.00098 -0.00449 -0.00350 -2.25466 D35 0.01086 -0.00002 0.00075 -0.00403 -0.00327 0.00759 D36 2.01149 0.00003 0.00099 -0.00415 -0.00316 2.00832 D37 0.00253 0.00001 0.00092 0.00019 0.00111 0.00364 D38 3.13207 -0.00004 0.00110 -0.00243 -0.00133 3.13075 D39 -3.14053 0.00005 -0.00116 0.00285 0.00169 -3.13883 D40 -0.01099 0.00000 -0.00098 0.00024 -0.00074 -0.01173 D41 -0.92867 -0.00003 -0.00043 -0.00024 -0.00067 -0.92934 D42 2.23793 -0.00002 -0.00025 0.00000 -0.00024 2.23768 D43 3.09615 -0.00001 -0.00019 -0.00050 -0.00068 3.09547 D44 -0.02043 0.00000 0.00000 -0.00025 -0.00026 -0.02069 D45 1.10957 0.00001 -0.00004 -0.00030 -0.00034 1.10923 D46 -2.00701 0.00001 0.00014 -0.00006 0.00008 -2.00693 D47 1.00157 -0.00005 -0.00032 -0.00091 -0.00123 1.00034 D48 -1.03971 -0.00002 -0.00023 -0.00084 -0.00107 -1.04079 D49 3.12522 -0.00002 -0.00014 -0.00099 -0.00114 3.12408 D50 0.05867 -0.00002 0.00019 0.00088 0.00107 0.05974 D51 -1.88447 -0.00007 -0.00058 0.00070 0.00012 -1.88435 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.015728 0.001800 NO RMS Displacement 0.004863 0.001200 NO Predicted change in Energy=-2.642687D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120342 1.251551 1.565810 2 6 0 -0.424225 -0.170761 1.230179 3 6 0 0.800743 -0.846865 0.662890 4 6 0 1.431408 -0.055250 -0.422897 5 6 0 0.677278 1.240904 -0.709425 6 6 0 0.462832 1.975852 0.597208 7 1 0 -0.374176 1.618292 2.552807 8 1 0 -0.886469 -0.738151 2.057319 9 6 0 1.235404 -2.031725 1.099104 10 6 0 2.529988 -0.398466 -1.095972 11 1 0 1.116686 1.855345 -1.520568 12 1 0 0.756898 3.011939 0.669818 13 16 0 -1.606172 -0.077243 -0.228877 14 8 0 -0.631338 0.904965 -1.219229 15 8 0 -1.724548 -1.423765 -0.769650 16 1 0 3.079532 -1.312298 -0.912530 17 1 0 2.956317 0.199748 -1.889066 18 1 0 2.097686 -2.537366 0.688398 19 1 0 0.752969 -2.592744 1.885684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492637 0.000000 3 C 2.463131 1.509795 0.000000 4 C 2.840883 2.487846 1.484361 0.000000 5 C 2.411018 2.639729 2.501455 1.526703 0.000000 6 C 1.342719 2.407378 2.843630 2.470653 1.514406 7 H 1.083094 2.225435 3.321027 3.862084 3.448208 8 H 2.188023 1.104428 2.191559 3.462712 3.743906 9 C 3.582704 2.496946 1.335330 2.502271 3.780527 10 C 4.102669 3.766988 2.506980 1.333306 2.503894 11 H 3.379428 3.747815 3.488445 2.225826 1.108408 12 H 2.161323 3.440732 3.859060 3.325152 2.246156 13 S 2.682217 1.880050 2.679703 3.043850 2.680034 14 O 2.852662 2.683222 2.943151 2.410617 1.444033 15 O 3.896815 2.694471 2.960081 3.457329 3.587876 16 H 4.791104 4.262700 2.809173 2.129841 3.511540 17 H 4.744290 4.614654 3.500626 2.130733 2.769400 18 H 4.477208 3.500625 2.130845 2.799965 4.271626 19 H 3.955199 2.771547 2.132041 3.496957 4.630030 6 7 8 9 10 6 C 0.000000 7 H 2.157035 0.000000 8 H 3.364275 2.461864 0.000000 9 C 4.112109 4.245778 2.663429 0.000000 10 C 3.574546 5.080853 4.661631 3.026854 0.000000 11 H 2.219690 4.344105 4.851816 4.688932 2.693949 12 H 1.079455 2.601389 4.323076 5.084467 4.229979 13 S 3.029586 3.482875 2.486255 3.695686 4.238261 14 O 2.375595 3.847495 3.674327 4.181332 3.421710 15 O 4.267355 4.702801 3.027242 3.552911 4.388485 16 H 4.465238 5.703070 4.987866 2.822242 1.082007 17 H 3.943802 5.730156 5.587541 4.107332 1.081024 18 H 4.801062 5.182240 3.743835 1.080686 2.818822 19 H 4.755672 4.410027 2.481276 1.079905 4.106450 11 12 13 14 15 11 H 0.000000 12 H 2.502988 0.000000 13 S 3.580128 3.991842 0.000000 14 O 2.012366 3.151990 1.701714 0.000000 15 O 4.403299 5.282529 1.455874 2.611553 0.000000 16 H 3.775769 5.157274 4.893727 4.333690 4.807496 17 H 2.502206 4.392465 4.863051 3.717160 5.079309 18 H 5.013760 5.709014 4.540062 4.789180 4.239750 19 H 5.614298 5.735052 4.045326 4.877577 3.815154 16 17 18 19 16 H 0.000000 17 H 1.804186 0.000000 18 H 2.242271 3.856470 0.000000 19 H 3.857777 5.186666 1.801340 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.341333 -0.990523 1.702561 2 6 0 0.460294 0.396783 1.164791 3 6 0 -0.844941 0.829020 0.541084 4 6 0 -1.379531 -0.179869 -0.407434 5 6 0 -0.470095 -1.399944 -0.530591 6 6 0 -0.153680 -1.910874 0.859466 7 1 0 0.647649 -1.180019 2.724009 8 1 0 0.854000 1.128069 1.892787 9 6 0 -1.422177 2.000489 0.819587 10 6 0 -2.518217 -0.073863 -1.092899 11 1 0 -0.835072 -2.172356 -1.236806 12 1 0 -0.313880 -2.954723 1.082938 13 16 0 1.632436 0.245515 -0.297327 14 8 0 0.781317 -0.979756 -1.115946 15 8 0 1.575255 1.506446 -1.022829 16 1 0 -3.177268 0.781498 -1.023988 17 1 0 -2.872120 -0.826170 -1.783841 18 1 0 -2.344809 2.332332 0.365152 19 1 0 -1.007974 2.722297 1.507791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589820 1.1201675 0.9672939 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8108470518 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo extension product opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001181 0.001062 -0.002370 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.323570758336E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9991 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 0.000075896 0.000089383 0.000002067 2 6 -0.000129715 -0.000044271 -0.000184073 3 6 0.000043845 0.000009902 0.000023034 4 6 -0.000006602 0.000047368 0.000050438 5 6 0.000018404 -0.000009389 -0.000001474 6 6 -0.000071606 0.000021642 0.000040647 7 1 0.000001379 -0.000007864 -0.000007300 8 1 -0.000035012 -0.000012724 -0.000020588 9 6 -0.000015165 -0.000014560 -0.000022582 10 6 -0.000089612 -0.000076080 -0.000104069 11 1 0.000025463 0.000007584 0.000012268 12 1 0.000006049 -0.000005618 0.000004573 13 16 0.000009240 -0.000077184 0.000225230 14 8 0.000061518 -0.000001566 -0.000073677 15 8 0.000044338 0.000040827 -0.000003887 16 1 0.000019049 0.000000925 0.000014999 17 1 0.000019707 0.000020070 0.000018406 18 1 0.000015526 0.000009981 0.000020356 19 1 0.000007296 0.000001573 0.000005633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225230 RMS 0.000056530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184678 RMS 0.000026976 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.39D-06 DEPred=-2.64D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 5.0454D-01 7.2817D-02 Trust test= 1.28D+00 RLast= 2.43D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00379 0.01210 0.01284 0.01398 0.01768 Eigenvalues --- 0.01907 0.02078 0.02942 0.02958 0.02972 Eigenvalues --- 0.03280 0.04952 0.05275 0.05326 0.06999 Eigenvalues --- 0.07801 0.08419 0.10461 0.11243 0.12618 Eigenvalues --- 0.13509 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16012 0.18471 0.20727 0.23250 Eigenvalues --- 0.24998 0.25030 0.28357 0.28666 0.29798 Eigenvalues --- 0.31381 0.32229 0.32773 0.33206 0.34092 Eigenvalues --- 0.35618 0.35763 0.35873 0.35910 0.35998 Eigenvalues --- 0.36059 0.37427 0.51627 0.58394 0.59011 Eigenvalues --- 0.92972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.58083926D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39184 -0.39072 -0.00112 Iteration 1 RMS(Cart)= 0.00394078 RMS(Int)= 0.00000371 Iteration 2 RMS(Cart)= 0.00000622 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82067 0.00009 0.00021 0.00012 0.00033 2.82101 R2 2.53737 -0.00003 0.00002 -0.00012 -0.00010 2.53727 R3 2.04675 -0.00001 -0.00001 -0.00004 -0.00005 2.04670 R4 2.85310 0.00001 -0.00007 0.00005 -0.00003 2.85307 R5 2.08707 0.00001 -0.00003 0.00003 0.00000 2.08707 R6 3.55278 -0.00018 -0.00028 -0.00072 -0.00100 3.55178 R7 2.80504 -0.00002 0.00009 -0.00010 -0.00001 2.80502 R8 2.52341 0.00001 0.00001 -0.00005 -0.00004 2.52337 R9 2.88505 -0.00002 0.00001 -0.00001 0.00000 2.88505 R10 2.51958 0.00001 0.00002 -0.00003 -0.00001 2.51957 R11 2.86181 0.00003 0.00010 0.00012 0.00023 2.86204 R12 2.09459 0.00001 0.00001 0.00001 0.00003 2.09461 R13 2.72883 -0.00001 -0.00017 -0.00003 -0.00020 2.72862 R14 2.03987 0.00000 0.00000 -0.00002 -0.00002 2.03985 R15 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R16 2.04073 0.00000 -0.00002 -0.00001 -0.00003 2.04069 R17 2.04470 0.00001 -0.00001 0.00003 0.00002 2.04472 R18 2.04284 0.00001 0.00001 0.00001 0.00002 2.04286 R19 3.21577 0.00007 -0.00008 0.00029 0.00021 3.21598 R20 2.75120 -0.00004 -0.00014 -0.00004 -0.00018 2.75103 A1 2.02665 0.00001 -0.00003 -0.00008 -0.00012 2.02653 A2 2.07128 -0.00001 0.00005 -0.00002 0.00003 2.07131 A3 2.18524 0.00000 -0.00002 0.00010 0.00008 2.18532 A4 1.92412 -0.00001 -0.00072 -0.00044 -0.00116 1.92296 A5 1.98924 0.00001 0.00025 0.00001 0.00026 1.98951 A6 1.82875 0.00002 -0.00017 0.00029 0.00011 1.82886 A7 1.97243 0.00000 -0.00001 0.00006 0.00006 1.97249 A8 1.81394 0.00001 0.00104 0.00043 0.00147 1.81540 A9 1.92160 -0.00003 -0.00033 -0.00029 -0.00063 1.92097 A10 1.96140 -0.00001 -0.00008 -0.00012 -0.00020 1.96120 A11 2.13970 0.00001 0.00005 0.00010 0.00015 2.13985 A12 2.18201 0.00000 0.00005 0.00001 0.00006 2.18208 A13 1.96079 0.00001 0.00009 0.00011 0.00019 1.96098 A14 2.19205 -0.00001 -0.00002 -0.00008 -0.00010 2.19195 A15 2.13034 0.00000 -0.00006 -0.00002 -0.00008 2.13026 A16 1.89656 0.00002 -0.00007 0.00051 0.00044 1.89701 A17 1.99561 -0.00001 -0.00003 -0.00009 -0.00012 1.99550 A18 1.89271 -0.00004 0.00022 -0.00054 -0.00032 1.89239 A19 2.00261 0.00000 0.00013 -0.00014 -0.00002 2.00259 A20 1.86417 0.00000 -0.00018 -0.00007 -0.00026 1.86391 A21 1.80273 0.00002 -0.00007 0.00027 0.00020 1.80293 A22 2.00658 -0.00001 -0.00002 0.00003 0.00001 2.00658 A23 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19881 A24 2.07747 0.00001 0.00001 0.00000 0.00001 2.07748 A25 2.15405 0.00000 0.00001 0.00002 0.00002 2.15407 A26 2.15735 0.00000 -0.00001 0.00002 0.00001 2.15736 A27 1.97164 0.00000 -0.00001 -0.00001 -0.00002 1.97162 A28 2.15352 0.00000 0.00000 0.00002 0.00002 2.15354 A29 2.15658 0.00000 0.00000 -0.00002 -0.00001 2.15657 A30 1.97300 0.00000 -0.00001 0.00002 0.00001 1.97301 A31 1.69131 0.00001 0.00008 0.00012 0.00021 1.69152 A32 1.86855 -0.00003 0.00044 -0.00005 0.00039 1.86895 A33 1.94362 -0.00003 -0.00055 -0.00054 -0.00109 1.94253 A34 2.03527 -0.00002 -0.00003 -0.00026 -0.00028 2.03498 D1 0.88392 0.00001 0.00049 0.00046 0.00096 0.88487 D2 3.12348 0.00001 0.00008 0.00018 0.00026 3.12373 D3 -1.05802 -0.00001 -0.00031 0.00002 -0.00029 -1.05831 D4 -2.25165 0.00000 0.00067 0.00064 0.00131 -2.25034 D5 -0.01210 0.00000 0.00025 0.00036 0.00061 -0.01148 D6 2.08959 -0.00001 -0.00013 0.00019 0.00007 2.08966 D7 0.03581 -0.00002 0.00043 0.00012 0.00056 0.03637 D8 -3.13326 0.00000 0.00025 0.00039 0.00065 -3.13261 D9 -3.11225 -0.00001 0.00024 -0.00007 0.00017 -3.11207 D10 0.00187 0.00000 0.00006 0.00020 0.00027 0.00213 D11 -0.86620 -0.00001 -0.00192 -0.00209 -0.00400 -0.87020 D12 2.28772 0.00000 -0.00314 -0.00216 -0.00531 2.28242 D13 -3.11492 -0.00002 -0.00165 -0.00178 -0.00343 -3.11835 D14 0.03900 -0.00001 -0.00288 -0.00186 -0.00474 0.03427 D15 1.08535 0.00001 -0.00189 -0.00173 -0.00362 1.08172 D16 -2.04392 0.00002 -0.00312 -0.00181 -0.00493 -2.04884 D17 0.93963 0.00000 -0.00014 -0.00044 -0.00058 0.93905 D18 2.94492 -0.00003 -0.00058 -0.00099 -0.00157 2.94335 D19 -1.08026 0.00000 0.00030 -0.00025 0.00005 -1.08021 D20 0.92503 -0.00003 -0.00014 -0.00079 -0.00093 0.92410 D21 3.08568 0.00001 -0.00012 -0.00042 -0.00054 3.08513 D22 -1.19221 -0.00002 -0.00056 -0.00097 -0.00153 -1.19374 D23 -0.01096 0.00003 0.00217 0.00275 0.00492 -0.00604 D24 3.12983 0.00004 0.00237 0.00392 0.00628 3.13611 D25 3.11795 0.00002 0.00343 0.00283 0.00626 3.12421 D26 -0.02445 0.00003 0.00363 0.00399 0.00763 -0.01682 D27 3.11785 0.00002 0.00033 0.00137 0.00169 3.11954 D28 -0.00382 -0.00001 0.00113 -0.00059 0.00054 -0.00328 D29 -0.00982 0.00003 -0.00106 0.00128 0.00022 -0.00960 D30 -3.13149 0.00000 -0.00026 -0.00067 -0.00093 -3.13242 D31 0.88615 -0.00002 -0.00118 -0.00203 -0.00320 0.88295 D32 -3.13478 -0.00001 -0.00109 -0.00185 -0.00294 -3.13772 D33 -1.13405 -0.00002 -0.00104 -0.00192 -0.00296 -1.13701 D34 -2.25466 -0.00003 -0.00137 -0.00315 -0.00452 -2.25918 D35 0.00759 -0.00002 -0.00128 -0.00297 -0.00425 0.00334 D36 2.00832 -0.00003 -0.00124 -0.00304 -0.00428 2.00405 D37 0.00364 -0.00002 0.00044 -0.00171 -0.00127 0.00237 D38 3.13075 0.00002 -0.00052 0.00081 0.00029 3.13104 D39 -3.13883 -0.00001 0.00066 -0.00044 0.00022 -3.13862 D40 -0.01173 0.00003 -0.00030 0.00208 0.00178 -0.00995 D41 -0.92934 0.00002 -0.00026 0.00043 0.00016 -0.92918 D42 2.23768 0.00001 -0.00010 0.00017 0.00008 2.23776 D43 3.09547 0.00001 -0.00027 0.00022 -0.00005 3.09542 D44 -0.02069 0.00000 -0.00010 -0.00003 -0.00013 -0.02083 D45 1.10923 -0.00001 -0.00014 0.00001 -0.00013 1.10910 D46 -2.00693 -0.00002 0.00003 -0.00024 -0.00021 -2.00714 D47 1.00034 0.00002 -0.00048 -0.00027 -0.00076 0.99958 D48 -1.04079 0.00000 -0.00042 -0.00056 -0.00098 -1.04176 D49 3.12408 0.00000 -0.00045 -0.00050 -0.00094 3.12314 D50 0.05974 -0.00002 0.00042 0.00071 0.00113 0.06087 D51 -1.88435 0.00001 0.00004 0.00086 0.00091 -1.88345 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012415 0.001800 NO RMS Displacement 0.003941 0.001200 NO Predicted change in Energy=-9.785705D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121588 1.250162 1.566257 2 6 0 -0.425733 -0.171774 1.228491 3 6 0 0.800917 -0.846652 0.663418 4 6 0 1.430679 -0.055739 -0.423397 5 6 0 0.678217 1.241743 -0.708289 6 6 0 0.463155 1.975194 0.599222 7 1 0 -0.376208 1.615772 2.553441 8 1 0 -0.889561 -0.740104 2.054100 9 6 0 1.238469 -2.029139 1.103098 10 6 0 2.526552 -0.401322 -1.099656 11 1 0 1.118925 1.856904 -1.518197 12 1 0 0.758154 3.010884 0.673538 13 16 0 -1.605829 -0.076194 -0.231248 14 8 0 -0.630262 0.907705 -1.219388 15 8 0 -1.722767 -1.421373 -0.775412 16 1 0 3.074830 -1.316209 -0.917630 17 1 0 2.952500 0.196535 -1.893239 18 1 0 2.102922 -2.533138 0.694967 19 1 0 0.757097 -2.589291 1.890925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492814 0.000000 3 C 2.462267 1.509781 0.000000 4 C 2.841413 2.487662 1.484355 0.000000 5 C 2.411083 2.639669 2.501605 1.526702 0.000000 6 C 1.342666 2.407400 2.842713 2.471141 1.514526 7 H 1.083067 2.225594 3.319841 3.862687 3.448274 8 H 2.188363 1.104430 2.191590 3.462638 3.743853 9 C 3.580235 2.497018 1.335308 2.502287 3.780697 10 C 4.104526 3.766822 2.506903 1.333301 2.503831 11 H 3.379478 3.747774 3.488523 2.225754 1.108422 12 H 2.161258 3.440767 3.857786 3.325617 2.246262 13 S 2.682017 1.879521 2.680757 3.042650 2.679812 14 O 2.852340 2.683136 2.944656 2.410250 1.443926 15 O 3.896702 2.694331 2.961336 3.454431 3.586282 16 H 4.793020 4.262571 2.809070 2.129856 3.511508 17 H 4.746394 4.614468 3.500578 2.130732 2.769283 18 H 4.474478 3.500684 2.130833 2.800028 4.271842 19 H 3.952075 2.771695 2.132014 3.496954 4.630222 6 7 8 9 10 6 C 0.000000 7 H 2.157008 0.000000 8 H 3.364425 2.462321 0.000000 9 C 4.109706 4.242176 2.663556 0.000000 10 C 3.576538 5.083286 4.661628 3.026726 0.000000 11 H 2.219796 4.344169 4.851781 4.689010 2.693729 12 H 1.079444 2.601374 4.323289 5.081048 4.232564 13 S 3.029615 3.482701 2.485283 3.699257 4.235140 14 O 2.375382 3.847095 3.673995 4.184633 3.419556 15 O 4.266678 4.703056 3.027292 3.559086 4.382048 16 H 4.467104 5.705656 4.987933 2.822026 1.082017 17 H 3.946242 5.733018 5.587505 4.107257 1.081036 18 H 4.798235 5.178172 3.743952 1.080678 2.818647 19 H 4.752833 4.405209 2.481452 1.079889 4.106306 11 12 13 14 15 11 H 0.000000 12 H 2.503104 0.000000 13 S 3.580139 3.992130 0.000000 14 O 2.012442 3.151861 1.701825 0.000000 15 O 4.401596 5.281981 1.455780 2.610611 0.000000 16 H 3.775565 5.159703 4.890534 4.331808 4.800856 17 H 2.501895 4.395913 4.859522 3.714300 5.072010 18 H 5.013863 5.704826 4.544149 4.793168 4.246638 19 H 5.614418 5.730968 4.050024 4.881372 3.824017 16 17 18 19 16 H 0.000000 17 H 1.804210 0.000000 18 H 2.241872 3.856386 0.000000 19 H 3.857538 5.186571 1.801309 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.344636 -0.986270 1.704254 2 6 0 0.458393 0.400735 1.164098 3 6 0 -0.849422 0.825796 0.540895 4 6 0 -1.377410 -0.185142 -0.409127 5 6 0 -0.463818 -1.402454 -0.528795 6 6 0 -0.146562 -1.909816 0.862506 7 1 0 0.651059 -1.172805 2.726185 8 1 0 0.849276 1.134936 1.890682 9 6 0 -1.434813 1.992550 0.822052 10 6 0 -2.513284 -0.082256 -1.099705 11 1 0 -0.825565 -2.177436 -1.233878 12 1 0 -0.303346 -2.953785 1.087780 13 16 0 1.631594 0.251870 -0.296737 14 8 0 0.786588 -0.978926 -1.113630 15 8 0 1.568462 1.510303 -1.025885 16 1 0 -3.175147 0.771161 -1.033555 17 1 0 -2.862554 -0.836049 -1.791404 18 1 0 -2.360235 2.318571 0.369096 19 1 0 -1.025708 2.715631 1.511942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584516 1.1196949 0.9681594 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8158960459 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo extension product opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000411 0.000466 -0.002126 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.323582947628E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9991 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 0.000032303 0.000027898 0.000037738 2 6 -0.000091888 0.000026831 -0.000077921 3 6 0.000027785 -0.000011037 -0.000021719 4 6 -0.000015671 0.000027487 0.000015244 5 6 0.000035918 0.000027847 0.000053281 6 6 -0.000020465 0.000013116 -0.000027417 7 1 -0.000003402 -0.000010441 0.000000003 8 1 -0.000009352 -0.000004101 0.000018861 9 6 0.000008370 -0.000001883 0.000017416 10 6 0.000006213 -0.000013155 -0.000021479 11 1 0.000017669 0.000011754 0.000024538 12 1 -0.000001805 0.000002392 -0.000005680 13 16 0.000002283 -0.000001423 0.000130784 14 8 0.000020078 0.000017927 -0.000098520 15 8 0.000011885 -0.000079262 -0.000014021 16 1 -0.000006618 -0.000018182 -0.000014035 17 1 -0.000003582 -0.000000443 -0.000007630 18 1 -0.000000300 -0.000003703 -0.000001018 19 1 -0.000009421 -0.000011622 -0.000008426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130784 RMS 0.000033812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085674 RMS 0.000021587 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.22D-06 DEPred=-9.79D-07 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 5.0454D-01 5.9429D-02 Trust test= 1.25D+00 RLast= 1.98D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00268 0.01207 0.01291 0.01378 0.01767 Eigenvalues --- 0.01914 0.02061 0.02937 0.02958 0.02967 Eigenvalues --- 0.03580 0.04958 0.05272 0.05338 0.06944 Eigenvalues --- 0.07973 0.08377 0.10616 0.11391 0.12933 Eigenvalues --- 0.14085 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16051 0.18219 0.20717 0.22108 Eigenvalues --- 0.25007 0.25044 0.28275 0.28635 0.29772 Eigenvalues --- 0.31232 0.32366 0.32781 0.33252 0.33749 Eigenvalues --- 0.35618 0.35752 0.35871 0.35909 0.35999 Eigenvalues --- 0.36060 0.37565 0.51919 0.58389 0.59049 Eigenvalues --- 0.94218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.27983813D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37383 -0.25233 -0.27652 0.15501 Iteration 1 RMS(Cart)= 0.00241918 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82101 0.00004 0.00023 -0.00008 0.00014 2.82115 R2 2.53727 0.00002 -0.00004 0.00001 -0.00003 2.53724 R3 2.04670 0.00000 -0.00001 -0.00002 -0.00003 2.04667 R4 2.85307 0.00004 -0.00005 0.00018 0.00013 2.85320 R5 2.08707 0.00002 -0.00001 0.00009 0.00008 2.08715 R6 3.55178 -0.00009 -0.00067 0.00006 -0.00061 3.55117 R7 2.80502 0.00001 0.00004 -0.00002 0.00002 2.80504 R8 2.52337 0.00002 0.00004 -0.00005 0.00000 2.52336 R9 2.88505 0.00000 -0.00002 0.00005 0.00003 2.88508 R10 2.51957 0.00003 0.00004 -0.00001 0.00004 2.51961 R11 2.86204 0.00000 0.00013 -0.00012 0.00001 2.86205 R12 2.09461 0.00000 0.00002 -0.00003 -0.00001 2.09460 R13 2.72862 0.00004 -0.00011 0.00018 0.00007 2.72870 R14 2.03985 0.00000 0.00000 0.00000 0.00000 2.03985 R15 2.04219 0.00000 0.00000 -0.00001 0.00000 2.04218 R16 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R17 2.04472 0.00001 0.00002 0.00001 0.00003 2.04475 R18 2.04286 0.00000 0.00002 0.00000 0.00002 2.04288 R19 3.21598 0.00008 0.00011 0.00031 0.00042 3.21640 R20 2.75103 0.00008 -0.00008 0.00012 0.00004 2.75107 A1 2.02653 -0.00001 -0.00003 -0.00007 -0.00010 2.02644 A2 2.07131 -0.00001 0.00002 -0.00007 -0.00005 2.07126 A3 2.18532 0.00001 0.00001 0.00014 0.00015 2.18547 A4 1.92296 0.00001 -0.00031 -0.00015 -0.00045 1.92251 A5 1.98951 -0.00001 0.00022 -0.00028 -0.00006 1.98945 A6 1.82886 0.00004 0.00012 0.00027 0.00039 1.82925 A7 1.97249 0.00001 0.00003 -0.00001 0.00002 1.97251 A8 1.81540 -0.00003 0.00033 -0.00001 0.00032 1.81573 A9 1.92097 -0.00001 -0.00039 0.00023 -0.00016 1.92082 A10 1.96120 0.00000 -0.00009 -0.00006 -0.00014 1.96106 A11 2.13985 -0.00001 0.00003 0.00001 0.00005 2.13990 A12 2.18208 0.00001 0.00004 0.00004 0.00009 2.18217 A13 1.96098 0.00000 0.00008 0.00000 0.00008 1.96106 A14 2.19195 0.00000 -0.00003 -0.00003 -0.00006 2.19189 A15 2.13026 0.00000 -0.00006 0.00003 -0.00003 2.13023 A16 1.89701 0.00003 0.00026 0.00033 0.00059 1.89759 A17 1.99550 0.00000 -0.00004 -0.00003 -0.00008 1.99542 A18 1.89239 -0.00005 -0.00029 -0.00029 -0.00058 1.89181 A19 2.00259 -0.00002 0.00003 -0.00031 -0.00027 2.00232 A20 1.86391 0.00002 -0.00010 0.00008 -0.00002 1.86390 A21 1.80293 0.00001 0.00008 0.00021 0.00029 1.80322 A22 2.00658 0.00000 -0.00002 0.00007 0.00005 2.00663 A23 2.19881 0.00001 0.00000 0.00002 0.00002 2.19883 A24 2.07748 0.00000 0.00002 -0.00009 -0.00006 2.07741 A25 2.15407 0.00000 0.00002 -0.00001 0.00001 2.15408 A26 2.15736 0.00000 0.00001 0.00000 0.00001 2.15737 A27 1.97162 0.00000 -0.00003 0.00000 -0.00003 1.97160 A28 2.15354 0.00000 0.00002 0.00000 0.00002 2.15356 A29 2.15657 0.00000 -0.00001 -0.00002 -0.00003 2.15655 A30 1.97301 0.00000 -0.00001 0.00002 0.00001 1.97302 A31 1.69152 0.00001 0.00011 0.00004 0.00015 1.69167 A32 1.86895 -0.00004 -0.00009 0.00007 -0.00001 1.86894 A33 1.94253 0.00001 -0.00045 0.00006 -0.00039 1.94213 A34 2.03498 -0.00003 -0.00010 -0.00024 -0.00034 2.03464 D1 0.88487 -0.00001 0.00028 0.00027 0.00055 0.88543 D2 3.12373 0.00000 0.00024 -0.00009 0.00015 3.12388 D3 -1.05831 0.00001 -0.00003 0.00021 0.00018 -1.05813 D4 -2.25034 -0.00001 0.00032 0.00019 0.00051 -2.24983 D5 -0.01148 0.00000 0.00028 -0.00017 0.00010 -0.01138 D6 2.08966 0.00000 0.00001 0.00013 0.00014 2.08979 D7 0.03637 -0.00001 0.00013 -0.00013 0.00000 0.03637 D8 -3.13261 -0.00001 0.00020 -0.00015 0.00005 -3.13256 D9 -3.11207 -0.00001 0.00009 -0.00005 0.00004 -3.11203 D10 0.00213 0.00000 0.00016 -0.00006 0.00010 0.00223 D11 -0.87020 0.00001 -0.00127 -0.00084 -0.00210 -0.87230 D12 2.28242 0.00001 -0.00100 -0.00103 -0.00203 2.28039 D13 -3.11835 0.00001 -0.00133 -0.00033 -0.00166 -3.12001 D14 0.03427 0.00001 -0.00106 -0.00052 -0.00159 0.03268 D15 1.08172 0.00004 -0.00109 -0.00060 -0.00169 1.08003 D16 -2.04884 0.00004 -0.00083 -0.00079 -0.00161 -2.05046 D17 0.93905 -0.00001 -0.00029 -0.00029 -0.00058 0.93847 D18 2.94335 0.00000 -0.00076 -0.00019 -0.00095 2.94240 D19 -1.08021 -0.00002 -0.00014 -0.00023 -0.00037 -1.08057 D20 0.92410 -0.00001 -0.00061 -0.00013 -0.00074 0.92336 D21 3.08513 0.00000 -0.00017 -0.00034 -0.00050 3.08463 D22 -1.19374 0.00000 -0.00064 -0.00024 -0.00087 -1.19462 D23 -0.00604 0.00001 0.00166 0.00113 0.00278 -0.00326 D24 3.13611 0.00002 0.00316 0.00164 0.00480 3.14091 D25 3.12421 0.00001 0.00138 0.00133 0.00271 3.12692 D26 -0.01682 0.00002 0.00289 0.00183 0.00472 -0.01210 D27 3.11954 0.00000 -0.00004 0.00024 0.00020 3.11974 D28 -0.00328 0.00001 0.00004 0.00041 0.00045 -0.00283 D29 -0.00960 0.00000 0.00026 0.00003 0.00029 -0.00931 D30 -3.13242 0.00001 0.00034 0.00020 0.00054 -3.13188 D31 0.88295 -0.00002 -0.00115 -0.00092 -0.00207 0.88088 D32 -3.13772 -0.00001 -0.00091 -0.00108 -0.00199 -3.13971 D33 -1.13701 -0.00003 -0.00102 -0.00103 -0.00205 -1.13906 D34 -2.25918 -0.00002 -0.00259 -0.00141 -0.00400 -2.26318 D35 0.00334 -0.00002 -0.00235 -0.00157 -0.00392 -0.00059 D36 2.00405 -0.00004 -0.00246 -0.00152 -0.00398 2.00007 D37 0.00237 0.00001 -0.00079 0.00033 -0.00046 0.00191 D38 3.13104 -0.00001 -0.00059 -0.00048 -0.00107 3.12997 D39 -3.13862 0.00002 0.00085 0.00089 0.00174 -3.13688 D40 -0.00995 0.00000 0.00105 0.00008 0.00113 -0.00882 D41 -0.92918 0.00002 0.00019 0.00033 0.00052 -0.92866 D42 2.23776 0.00001 0.00012 0.00034 0.00046 2.23822 D43 3.09542 0.00001 -0.00001 0.00034 0.00033 3.09574 D44 -0.02083 0.00000 -0.00008 0.00035 0.00027 -0.02056 D45 1.10910 -0.00001 -0.00007 0.00019 0.00013 1.10923 D46 -2.00714 -0.00002 -0.00014 0.00021 0.00007 -2.00707 D47 0.99958 0.00003 -0.00028 0.00002 -0.00026 0.99931 D48 -1.04176 0.00001 -0.00039 -0.00026 -0.00064 -1.04241 D49 3.12314 0.00001 -0.00042 -0.00005 -0.00047 3.12267 D50 0.06087 0.00000 0.00046 0.00034 0.00080 0.06167 D51 -1.88345 0.00003 0.00063 0.00022 0.00086 -1.88259 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007601 0.001800 NO RMS Displacement 0.002419 0.001200 NO Predicted change in Energy=-3.384684D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122580 1.249826 1.566709 2 6 0 -0.426404 -0.171992 1.227823 3 6 0 0.801376 -0.846161 0.664179 4 6 0 1.430742 -0.055601 -0.423134 5 6 0 0.679157 1.242593 -0.707188 6 6 0 0.462966 1.975333 0.600542 7 1 0 -0.378117 1.614802 2.553874 8 1 0 -0.891078 -0.740752 2.052716 9 6 0 1.239992 -2.027708 1.105321 10 6 0 2.524450 -0.403098 -1.101950 11 1 0 1.120854 1.858347 -1.516098 12 1 0 0.757953 3.010968 0.675623 13 16 0 -1.604815 -0.076336 -0.232855 14 8 0 -0.628931 0.908965 -1.219666 15 8 0 -1.719847 -1.421193 -0.778283 16 1 0 3.071199 -1.319260 -0.921652 17 1 0 2.949637 0.194096 -1.896455 18 1 0 2.105352 -2.531076 0.698340 19 1 0 0.758563 -2.587792 1.893159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492890 0.000000 3 C 2.461995 1.509848 0.000000 4 C 2.841906 2.487609 1.484365 0.000000 5 C 2.411108 2.639618 2.501695 1.526720 0.000000 6 C 1.342648 2.407378 2.842429 2.471679 1.514531 7 H 1.083051 2.225618 3.319411 3.863262 3.448317 8 H 2.188423 1.104472 2.191699 3.462675 3.743844 9 C 3.579345 2.497111 1.335306 2.502352 3.780819 10 C 4.106175 3.766801 2.506891 1.333320 2.503845 11 H 3.379367 3.747717 3.488558 2.225713 1.108415 12 H 2.161248 3.440765 3.857391 3.326223 2.246225 13 S 2.682193 1.879197 2.680868 3.041585 2.679756 14 O 2.852449 2.683223 2.945355 2.409793 1.443965 15 O 3.896742 2.694060 2.961068 3.452127 3.585531 16 H 4.795036 4.262593 2.809054 2.129895 3.511545 17 H 4.748325 4.614410 3.500572 2.130742 2.769256 18 H 4.473586 3.500774 2.130836 2.800140 4.272016 19 H 3.950987 2.771806 2.132018 3.497003 4.630331 6 7 8 9 10 6 C 0.000000 7 H 2.157060 0.000000 8 H 3.364427 2.462301 0.000000 9 C 4.108881 4.240809 2.663695 0.000000 10 C 3.578425 5.085456 4.661734 3.026753 0.000000 11 H 2.219609 4.344064 4.851765 4.689078 2.693647 12 H 1.079442 2.601492 4.323320 5.079888 4.235106 13 S 3.029788 3.482900 2.484896 3.700202 4.232367 14 O 2.375402 3.847170 3.674068 4.185986 3.417481 15 O 4.266406 4.703273 3.027279 3.560403 4.376681 16 H 4.469261 5.708396 4.988104 2.822027 1.082033 17 H 3.948586 5.735658 5.587574 4.107305 1.081046 18 H 4.797366 5.176769 3.744087 1.080677 2.818684 19 H 4.751879 4.403452 2.481599 1.079887 4.106327 11 12 13 14 15 11 H 0.000000 12 H 2.502773 0.000000 13 S 3.580360 3.992424 0.000000 14 O 2.012696 3.151822 1.702047 0.000000 15 O 4.401061 5.281798 1.455804 2.610470 0.000000 16 H 3.775500 5.162681 4.887168 4.329522 4.794274 17 H 2.501770 4.399299 4.856308 3.711499 5.065919 18 H 5.013981 5.703530 4.545131 4.794677 4.247871 19 H 5.614485 5.729618 4.051284 4.882840 3.826235 16 17 18 19 16 H 0.000000 17 H 1.804234 0.000000 18 H 2.241815 3.856467 0.000000 19 H 3.857541 5.186605 1.801291 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.347971 -0.985630 1.704477 2 6 0 0.458070 0.401660 1.164083 3 6 0 -0.851638 0.823123 0.542250 4 6 0 -1.376411 -0.188268 -0.409086 5 6 0 -0.460463 -1.403883 -0.528222 6 6 0 -0.141339 -1.910376 0.862975 7 1 0 0.655363 -1.171246 2.726268 8 1 0 0.847631 1.136857 1.890435 9 6 0 -1.441000 1.987365 0.825505 10 6 0 -2.510445 -0.086060 -1.102818 11 1 0 -0.820911 -2.179937 -1.232779 12 1 0 -0.295536 -2.954708 1.088338 13 16 0 1.630448 0.256202 -0.297339 14 8 0 0.788709 -0.977486 -1.113705 15 8 0 1.562502 1.514153 -1.026932 16 1 0 -3.173157 0.766843 -1.038307 17 1 0 -2.856916 -0.839710 -1.796094 18 1 0 -2.367910 2.310727 0.373690 19 1 0 -1.033888 2.711021 1.515968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576675 1.1198715 0.9688665 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8224857646 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo extension product opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000193 -0.000035 -0.001289 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.323587823972E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9991 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 -0.000005245 -0.000001489 0.000018224 2 6 -0.000019351 0.000030520 -0.000000993 3 6 0.000009375 -0.000011182 -0.000029232 4 6 -0.000018399 0.000000545 -0.000014648 5 6 0.000036114 0.000025235 0.000061493 6 6 0.000000211 -0.000008145 -0.000031237 7 1 0.000000898 -0.000005173 0.000001462 8 1 0.000006530 -0.000000025 0.000015171 9 6 -0.000008791 0.000000491 0.000002720 10 6 -0.000012501 -0.000013651 -0.000017553 11 1 0.000003973 0.000004399 0.000011233 12 1 -0.000003342 0.000006083 -0.000003802 13 16 0.000002173 0.000038577 0.000035553 14 8 0.000003353 0.000012249 -0.000046964 15 8 -0.000002433 -0.000081115 -0.000011200 16 1 0.000001192 -0.000001278 0.000001808 17 1 0.000004620 0.000006116 0.000005447 18 1 0.000003645 0.000000922 0.000002357 19 1 -0.000002023 -0.000003078 0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081115 RMS 0.000020209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079321 RMS 0.000013224 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.88D-07 DEPred=-3.38D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.24D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00247 0.01182 0.01214 0.01297 0.01765 Eigenvalues --- 0.01904 0.02047 0.02919 0.02961 0.02967 Eigenvalues --- 0.03751 0.04961 0.05281 0.05393 0.06937 Eigenvalues --- 0.08022 0.08233 0.10619 0.11449 0.12227 Eigenvalues --- 0.13618 0.15975 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.17759 0.20635 0.21732 Eigenvalues --- 0.25011 0.25047 0.28145 0.28691 0.29758 Eigenvalues --- 0.31310 0.32189 0.32782 0.33180 0.33624 Eigenvalues --- 0.35618 0.35746 0.35871 0.35909 0.35995 Eigenvalues --- 0.36063 0.37609 0.51868 0.58404 0.59071 Eigenvalues --- 0.94154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.24130481D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53624 -0.55059 -0.17406 0.23557 -0.04716 Iteration 1 RMS(Cart)= 0.00076951 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82115 0.00000 -0.00004 0.00002 -0.00002 2.82113 R2 2.53724 0.00002 -0.00002 0.00002 0.00000 2.53724 R3 2.04667 0.00000 -0.00001 0.00001 -0.00001 2.04666 R4 2.85320 0.00001 0.00011 -0.00004 0.00007 2.85327 R5 2.08715 0.00001 0.00006 -0.00001 0.00005 2.08720 R6 3.55117 -0.00002 -0.00012 -0.00002 -0.00014 3.55103 R7 2.80504 0.00000 -0.00004 0.00003 -0.00001 2.80504 R8 2.52336 0.00000 -0.00002 0.00002 0.00000 2.52336 R9 2.88508 -0.00001 0.00002 -0.00005 -0.00003 2.88505 R10 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R11 2.86205 -0.00002 -0.00005 -0.00006 -0.00011 2.86193 R12 2.09460 0.00000 -0.00002 -0.00001 -0.00002 2.09458 R13 2.72870 0.00002 0.00012 -0.00001 0.00011 2.72881 R14 2.03985 0.00000 0.00000 0.00002 0.00002 2.03987 R15 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R16 2.04069 0.00000 0.00000 0.00001 0.00001 2.04070 R17 2.04475 0.00000 0.00001 0.00000 0.00001 2.04476 R18 2.04288 0.00000 0.00000 0.00000 0.00001 2.04289 R19 3.21640 0.00003 0.00024 0.00003 0.00027 3.21667 R20 2.75107 0.00008 0.00008 0.00004 0.00013 2.75120 A1 2.02644 -0.00001 -0.00004 -0.00001 -0.00005 2.02638 A2 2.07126 0.00000 -0.00005 0.00002 -0.00003 2.07123 A3 2.18547 0.00001 0.00009 -0.00001 0.00008 2.18555 A4 1.92251 0.00001 0.00001 0.00004 0.00005 1.92256 A5 1.98945 -0.00001 -0.00017 0.00005 -0.00012 1.98933 A6 1.82925 0.00002 0.00025 -0.00001 0.00024 1.82949 A7 1.97251 0.00000 0.00001 -0.00006 -0.00005 1.97246 A8 1.81573 -0.00003 -0.00018 -0.00008 -0.00026 1.81547 A9 1.92082 0.00000 0.00010 0.00005 0.00015 1.92097 A10 1.96106 0.00000 -0.00004 0.00001 -0.00003 1.96103 A11 2.13990 -0.00001 0.00001 -0.00006 -0.00005 2.13985 A12 2.18217 0.00001 0.00002 0.00006 0.00008 2.18225 A13 1.96106 0.00000 0.00000 0.00000 0.00001 1.96106 A14 2.19189 0.00000 -0.00002 0.00001 -0.00001 2.19188 A15 2.13023 0.00000 0.00002 -0.00001 0.00000 2.13024 A16 1.89759 0.00002 0.00031 0.00011 0.00041 1.89800 A17 1.99542 0.00000 -0.00003 0.00002 -0.00001 1.99541 A18 1.89181 -0.00003 -0.00034 -0.00010 -0.00044 1.89137 A19 2.00232 -0.00001 -0.00021 0.00002 -0.00018 2.00214 A20 1.86390 0.00001 0.00007 -0.00001 0.00006 1.86395 A21 1.80322 0.00000 0.00018 -0.00006 0.00012 1.80334 A22 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A23 2.19883 0.00000 0.00001 -0.00001 0.00000 2.19883 A24 2.07741 0.00000 -0.00005 -0.00001 -0.00006 2.07736 A25 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A26 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A27 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 A28 2.15356 0.00000 0.00001 0.00000 0.00000 2.15356 A29 2.15655 0.00000 -0.00001 0.00000 -0.00002 2.15653 A30 1.97302 0.00000 0.00001 0.00001 0.00002 1.97303 A31 1.69167 0.00000 0.00004 0.00002 0.00006 1.69173 A32 1.86894 -0.00002 -0.00011 -0.00008 -0.00019 1.86875 A33 1.94213 0.00002 0.00003 0.00007 0.00010 1.94223 A34 2.03464 -0.00001 -0.00017 -0.00003 -0.00020 2.03444 D1 0.88543 -0.00001 0.00012 -0.00011 0.00000 0.88543 D2 3.12388 -0.00001 0.00000 -0.00012 -0.00012 3.12376 D3 -1.05813 0.00001 0.00020 -0.00004 0.00016 -1.05798 D4 -2.24983 -0.00001 0.00005 -0.00004 0.00001 -2.24982 D5 -0.01138 0.00000 -0.00007 -0.00005 -0.00011 -0.01149 D6 2.08979 0.00001 0.00013 0.00003 0.00016 2.08996 D7 0.03637 -0.00001 -0.00015 0.00009 -0.00006 0.03631 D8 -3.13256 0.00000 -0.00007 -0.00010 -0.00016 -3.13272 D9 -3.11203 -0.00001 -0.00008 0.00002 -0.00007 -3.11210 D10 0.00223 0.00000 0.00001 -0.00018 -0.00017 0.00206 D11 -0.87230 0.00001 -0.00040 -0.00006 -0.00047 -0.87277 D12 2.28039 0.00000 -0.00010 -0.00033 -0.00043 2.27996 D13 -3.12001 0.00001 -0.00019 -0.00011 -0.00030 -3.12031 D14 0.03268 0.00000 0.00011 -0.00038 -0.00027 0.03241 D15 1.08003 0.00002 -0.00020 -0.00009 -0.00030 1.07974 D16 -2.05046 0.00002 0.00010 -0.00035 -0.00026 -2.05072 D17 0.93847 -0.00001 -0.00023 -0.00008 -0.00030 0.93816 D18 2.94240 0.00001 -0.00021 -0.00002 -0.00023 2.94218 D19 -1.08057 -0.00002 -0.00027 -0.00009 -0.00036 -1.08093 D20 0.92336 0.00000 -0.00025 -0.00003 -0.00028 0.92309 D21 3.08463 0.00000 -0.00023 0.00000 -0.00022 3.08441 D22 -1.19462 0.00001 -0.00021 0.00006 -0.00015 -1.19476 D23 -0.00326 0.00000 0.00064 0.00021 0.00085 -0.00240 D24 3.14091 0.00000 0.00132 0.00007 0.00139 -3.14089 D25 3.12692 0.00001 0.00033 0.00048 0.00081 3.12773 D26 -0.01210 0.00000 0.00101 0.00034 0.00135 -0.01075 D27 3.11974 0.00001 0.00017 0.00000 0.00017 3.11991 D28 -0.00283 0.00001 -0.00015 0.00033 0.00018 -0.00265 D29 -0.00931 0.00000 0.00051 -0.00030 0.00021 -0.00911 D30 -3.13188 0.00000 0.00019 0.00003 0.00022 -3.13166 D31 0.88088 -0.00001 -0.00062 -0.00020 -0.00082 0.88006 D32 -3.13971 -0.00001 -0.00067 -0.00006 -0.00073 -3.14044 D33 -1.13906 -0.00002 -0.00068 -0.00020 -0.00088 -1.13994 D34 -2.26318 -0.00001 -0.00127 -0.00007 -0.00134 -2.26452 D35 -0.00059 0.00000 -0.00131 0.00007 -0.00125 -0.00183 D36 2.00007 -0.00002 -0.00133 -0.00006 -0.00139 1.99867 D37 0.00191 0.00000 -0.00030 0.00008 -0.00022 0.00169 D38 3.12997 0.00001 -0.00016 0.00023 0.00007 3.13004 D39 -3.13688 0.00000 0.00044 -0.00007 0.00037 -3.13651 D40 -0.00882 0.00000 0.00058 0.00008 0.00066 -0.00816 D41 -0.92866 0.00001 0.00034 0.00004 0.00037 -0.92829 D42 2.23822 0.00001 0.00025 0.00022 0.00047 2.23869 D43 3.09574 0.00000 0.00028 -0.00010 0.00018 3.09593 D44 -0.02056 0.00000 0.00020 0.00008 0.00028 -0.02028 D45 1.10923 0.00000 0.00013 -0.00003 0.00010 1.10932 D46 -2.00707 -0.00001 0.00005 0.00015 0.00019 -2.00688 D47 0.99931 0.00002 0.00006 -0.00003 0.00003 0.99934 D48 -1.04241 0.00000 -0.00016 -0.00010 -0.00026 -1.04267 D49 3.12267 0.00000 -0.00005 -0.00009 -0.00014 3.12253 D50 0.06167 0.00000 0.00024 0.00011 0.00036 0.06203 D51 -1.88259 0.00002 0.00034 0.00017 0.00051 -1.88207 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002773 0.001800 NO RMS Displacement 0.000770 0.001200 YES Predicted change in Energy=-7.288243D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122922 1.249868 1.566892 2 6 0 -0.426527 -0.171920 1.227729 3 6 0 0.801464 -0.846000 0.664341 4 6 0 1.430717 -0.055563 -0.423124 5 6 0 0.679551 1.242953 -0.706734 6 6 0 0.462848 1.975496 0.600952 7 1 0 -0.378787 1.614658 2.554036 8 1 0 -0.891296 -0.740764 2.052546 9 6 0 1.240214 -2.027363 1.105841 10 6 0 2.523694 -0.403705 -1.102796 11 1 0 1.121606 1.858955 -1.515244 12 1 0 0.757621 3.011194 0.676157 13 16 0 -1.604268 -0.076626 -0.233419 14 8 0 -0.628348 0.909283 -1.219832 15 8 0 -1.718380 -1.421652 -0.778806 16 1 0 3.069947 -1.320277 -0.923044 17 1 0 2.948849 0.193462 -1.897342 18 1 0 2.105790 -2.530633 0.699191 19 1 0 0.758694 -2.587402 1.893661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.462062 1.509885 0.000000 4 C 2.842201 2.487611 1.484362 0.000000 5 C 2.411096 2.639587 2.501687 1.526705 0.000000 6 C 1.342648 2.407329 2.842450 2.471983 1.514470 7 H 1.083048 2.225585 3.319454 3.863602 3.448313 8 H 2.188349 1.104498 2.191717 3.462684 3.743837 9 C 3.579238 2.497108 1.335305 2.502402 3.780838 10 C 4.106837 3.766812 2.506885 1.333325 2.503839 11 H 3.379260 3.747675 3.488533 2.225681 1.108404 12 H 2.161257 3.440734 3.857461 3.326631 2.246142 13 S 2.682366 1.879124 2.680570 3.040981 2.679766 14 O 2.852592 2.683335 2.945419 2.409445 1.444025 15 O 3.896768 2.693862 2.960348 3.451017 3.585441 16 H 4.795814 4.262613 2.809046 2.129905 3.511542 17 H 4.748967 4.614405 3.500566 2.130741 2.769241 18 H 4.473506 3.500787 2.130838 2.800230 4.272088 19 H 3.950781 2.771781 2.132027 3.497044 4.630328 6 7 8 9 10 6 C 0.000000 7 H 2.157103 0.000000 8 H 3.364357 2.462147 0.000000 9 C 4.108782 4.240607 2.663629 0.000000 10 C 3.579167 5.086315 4.661753 3.026823 0.000000 11 H 2.219420 4.343949 4.851745 4.689096 2.693621 12 H 1.079452 2.601570 4.323258 5.079820 4.236180 13 S 3.029909 3.483123 2.484964 3.700009 4.231177 14 O 2.375452 3.847325 3.674269 4.186188 3.416578 15 O 4.266392 4.703352 3.027248 3.559783 4.374514 16 H 4.470083 5.709439 4.988127 2.822103 1.082038 17 H 3.949344 5.736526 5.587585 4.107384 1.081050 18 H 4.797303 5.176583 3.744026 1.080679 2.818798 19 H 4.751701 4.403097 2.481488 1.079892 4.106399 11 12 13 14 15 11 H 0.000000 12 H 2.502474 0.000000 13 S 3.580494 3.992552 0.000000 14 O 2.012830 3.151779 1.702189 0.000000 15 O 4.401163 5.281819 1.455872 2.610734 0.000000 16 H 3.775480 5.163907 4.885748 4.328557 4.791571 17 H 2.501736 4.400453 4.855148 3.710493 5.063866 18 H 5.014063 5.703502 4.544936 4.794913 4.247187 19 H 5.614484 5.729450 4.051180 4.883087 3.825827 16 17 18 19 16 H 0.000000 17 H 1.804253 0.000000 18 H 2.241920 3.856608 0.000000 19 H 3.857632 5.186684 1.801291 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.349393 -0.986058 1.704309 2 6 0 0.458297 0.401430 1.164211 3 6 0 -0.851959 0.822206 0.542980 4 6 0 -1.376085 -0.189023 -0.408880 5 6 0 -0.459719 -1.404293 -0.528133 6 6 0 -0.139614 -1.910895 0.862732 7 1 0 0.657330 -1.171669 2.725933 8 1 0 0.847544 1.136668 1.890729 9 6 0 -1.442160 1.985796 0.827169 10 6 0 -2.509635 -0.086668 -1.103389 11 1 0 -0.820060 -2.180529 -1.232528 12 1 0 -0.292873 -2.955437 1.087809 13 16 0 1.629880 0.257549 -0.297911 14 8 0 0.788905 -0.976903 -1.114206 15 8 0 1.560082 1.515807 -1.026937 16 1 0 -3.172468 0.766163 -1.039056 17 1 0 -2.855666 -0.840236 -1.796979 18 1 0 -2.369537 2.308654 0.375945 19 1 0 -1.035347 2.709400 1.517869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572618 1.1201247 0.9691570 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8268277816 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo extension product opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000192 -0.000128 -0.000359 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.323588813477E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9991 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 -0.000003606 -0.000006913 0.000001651 2 6 0.000001803 0.000008570 0.000015725 3 6 0.000008746 -0.000005726 -0.000013494 4 6 0.000002477 -0.000003373 0.000001013 5 6 0.000015713 0.000003711 0.000016612 6 6 -0.000001550 -0.000006278 -0.000007978 7 1 0.000000848 0.000000524 -0.000000471 8 1 0.000002375 0.000000555 0.000000810 9 6 -0.000003894 0.000002424 -0.000001016 10 6 0.000002547 0.000000406 0.000005074 11 1 0.000000790 0.000001358 -0.000002739 12 1 -0.000000977 0.000003411 0.000001085 13 16 -0.000001262 0.000027856 -0.000014207 14 8 -0.000019287 -0.000001619 0.000000476 15 8 -0.000002768 -0.000025686 -0.000002095 16 1 -0.000003252 -0.000001181 -0.000002005 17 1 -0.000000907 -0.000000005 -0.000000061 18 1 0.000000712 0.000000668 0.000000244 19 1 0.000001490 0.000001297 0.000001377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027856 RMS 0.000007808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024733 RMS 0.000003945 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.90D-08 DEPred=-7.29D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.04D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00239 0.01197 0.01228 0.01322 0.01762 Eigenvalues --- 0.01897 0.02055 0.02898 0.02955 0.02994 Eigenvalues --- 0.03853 0.04960 0.05279 0.05323 0.07017 Eigenvalues --- 0.07157 0.08247 0.10000 0.11240 0.11812 Eigenvalues --- 0.13323 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16007 0.16016 0.17899 0.20684 0.22400 Eigenvalues --- 0.24955 0.25056 0.28109 0.28695 0.29818 Eigenvalues --- 0.31376 0.31940 0.32793 0.33195 0.33905 Eigenvalues --- 0.35619 0.35753 0.35872 0.35909 0.35994 Eigenvalues --- 0.36060 0.37631 0.51679 0.58427 0.59223 Eigenvalues --- 0.91263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.08874163D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09837 -0.09096 -0.03502 0.03156 -0.00394 Iteration 1 RMS(Cart)= 0.00008192 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82113 -0.00001 -0.00001 -0.00002 -0.00003 2.82111 R2 2.53724 0.00000 0.00000 0.00000 0.00000 2.53724 R3 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R4 2.85327 0.00001 0.00001 0.00003 0.00003 2.85330 R5 2.08720 0.00000 0.00001 0.00000 0.00000 2.08720 R6 3.55103 0.00001 0.00001 0.00004 0.00005 3.55108 R7 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80501 R8 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52335 R9 2.88505 0.00000 0.00000 0.00001 0.00000 2.88506 R10 2.51962 0.00000 0.00000 -0.00001 0.00000 2.51962 R11 2.86193 -0.00001 -0.00002 -0.00001 -0.00002 2.86191 R12 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R13 2.72881 0.00002 0.00002 0.00004 0.00005 2.72887 R14 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R15 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R16 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R17 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R18 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R19 3.21667 -0.00001 0.00002 -0.00002 0.00000 3.21667 R20 2.75120 0.00002 0.00002 0.00002 0.00004 2.75124 A1 2.02638 0.00000 0.00000 0.00000 -0.00001 2.02638 A2 2.07123 0.00000 0.00000 0.00001 0.00001 2.07123 A3 2.18555 0.00000 0.00001 -0.00001 0.00000 2.18555 A4 1.92256 0.00000 0.00003 0.00000 0.00003 1.92259 A5 1.98933 0.00000 -0.00002 0.00000 -0.00001 1.98931 A6 1.82949 0.00000 0.00002 -0.00001 0.00001 1.82950 A7 1.97246 0.00000 -0.00001 -0.00001 -0.00001 1.97245 A8 1.81547 0.00000 -0.00005 0.00001 -0.00004 1.81543 A9 1.92097 0.00000 0.00003 0.00000 0.00003 1.92100 A10 1.96103 0.00000 0.00000 0.00001 0.00001 1.96103 A11 2.13985 0.00000 -0.00001 -0.00001 -0.00001 2.13984 A12 2.18225 0.00000 0.00001 0.00000 0.00001 2.18226 A13 1.96106 0.00000 0.00000 0.00000 -0.00001 1.96106 A14 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A15 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A16 1.89800 0.00000 0.00003 0.00002 0.00005 1.89806 A17 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A18 1.89137 0.00000 -0.00004 0.00000 -0.00003 1.89134 A19 2.00214 0.00000 -0.00002 0.00001 -0.00001 2.00213 A20 1.86395 0.00000 0.00001 -0.00003 -0.00002 1.86394 A21 1.80334 0.00000 0.00001 -0.00001 0.00000 1.80334 A22 2.00668 0.00000 0.00001 0.00001 0.00001 2.00669 A23 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19882 A24 2.07736 0.00000 -0.00001 0.00001 0.00000 2.07736 A25 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A26 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A27 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A28 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 A31 1.69173 0.00000 0.00000 -0.00001 0.00000 1.69172 A32 1.86875 -0.00001 -0.00003 -0.00004 -0.00007 1.86868 A33 1.94223 0.00001 0.00003 0.00004 0.00007 1.94231 A34 2.03444 0.00000 -0.00001 0.00000 -0.00001 2.03443 D1 0.88543 0.00000 -0.00002 0.00001 -0.00001 0.88542 D2 3.12376 0.00000 -0.00002 0.00000 -0.00002 3.12374 D3 -1.05798 0.00000 0.00002 0.00000 0.00002 -1.05796 D4 -2.24982 0.00000 -0.00002 0.00000 -0.00003 -2.24985 D5 -0.01149 0.00000 -0.00002 -0.00001 -0.00003 -0.01152 D6 2.08996 0.00000 0.00001 -0.00001 0.00001 2.08996 D7 0.03631 0.00000 -0.00002 -0.00002 -0.00004 0.03627 D8 -3.13272 0.00000 -0.00003 -0.00002 -0.00005 -3.13278 D9 -3.11210 0.00000 -0.00001 -0.00001 -0.00002 -3.11212 D10 0.00206 0.00000 -0.00002 -0.00001 -0.00004 0.00202 D11 -0.87277 0.00000 0.00003 -0.00002 0.00001 -0.87276 D12 2.27996 0.00000 0.00006 -0.00011 -0.00006 2.27990 D13 -3.12031 0.00000 0.00004 -0.00002 0.00002 -3.12029 D14 0.03241 0.00000 0.00006 -0.00011 -0.00005 0.03237 D15 1.07974 0.00000 0.00004 -0.00002 0.00002 1.07976 D16 -2.05072 0.00000 0.00007 -0.00012 -0.00005 -2.05077 D17 0.93816 0.00000 -0.00002 0.00001 -0.00001 0.93815 D18 2.94218 0.00000 0.00001 0.00004 0.00005 2.94222 D19 -1.08093 0.00000 -0.00004 0.00001 -0.00003 -1.08096 D20 0.92309 0.00000 -0.00001 0.00004 0.00003 0.92312 D21 3.08441 0.00000 -0.00001 0.00001 -0.00001 3.08440 D22 -1.19476 0.00000 0.00002 0.00004 0.00005 -1.19471 D23 -0.00240 0.00000 -0.00001 0.00003 0.00002 -0.00238 D24 -3.14089 0.00000 0.00002 0.00008 0.00011 -3.14078 D25 3.12773 0.00000 -0.00004 0.00013 0.00009 3.12782 D26 -0.01075 0.00000 -0.00001 0.00018 0.00018 -0.01057 D27 3.11991 0.00000 -0.00003 0.00010 0.00008 3.11999 D28 -0.00265 0.00000 0.00002 -0.00004 -0.00002 -0.00267 D29 -0.00911 0.00000 0.00001 -0.00001 0.00000 -0.00911 D30 -3.13166 0.00000 0.00005 -0.00015 -0.00010 -3.13176 D31 0.88006 0.00000 -0.00002 -0.00004 -0.00006 0.88000 D32 -3.14044 0.00000 -0.00002 -0.00001 -0.00002 -3.14046 D33 -1.13994 0.00000 -0.00003 -0.00002 -0.00005 -1.13999 D34 -2.26452 0.00000 -0.00005 -0.00009 -0.00014 -2.26466 D35 -0.00183 0.00000 -0.00005 -0.00006 -0.00010 -0.00194 D36 1.99867 0.00000 -0.00006 -0.00007 -0.00013 1.99854 D37 0.00169 0.00000 0.00001 0.00006 0.00007 0.00176 D38 3.13004 0.00000 -0.00001 -0.00002 -0.00004 3.13000 D39 -3.13651 0.00000 0.00005 0.00012 0.00016 -3.13634 D40 -0.00816 0.00000 0.00002 0.00003 0.00005 -0.00810 D41 -0.92829 0.00000 0.00003 0.00003 0.00006 -0.92823 D42 2.23869 0.00000 0.00005 0.00003 0.00008 2.23877 D43 3.09593 0.00000 0.00002 0.00000 0.00002 3.09595 D44 -0.02028 0.00000 0.00003 0.00000 0.00004 -0.02024 D45 1.10932 0.00000 0.00001 0.00003 0.00004 1.10936 D46 -2.00688 0.00000 0.00003 0.00003 0.00006 -2.00682 D47 0.99934 0.00000 0.00002 0.00000 0.00001 0.99935 D48 -1.04267 0.00000 -0.00001 -0.00002 -0.00002 -1.04269 D49 3.12253 0.00000 0.00000 -0.00001 -0.00001 3.12252 D50 0.06203 0.00000 0.00001 0.00001 0.00002 0.06205 D51 -1.88207 0.00001 0.00003 0.00005 0.00008 -1.88200 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000320 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-4.089528D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,7) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,13) 1.8791 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,9) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R10 R(4,10) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5145 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1084 -DE/DX = 0.0 ! ! R13 R(5,14) 1.444 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0795 -DE/DX = 0.0 ! ! R15 R(9,18) 1.0807 -DE/DX = 0.0 ! ! R16 R(9,19) 1.0799 -DE/DX = 0.0 ! ! R17 R(10,16) 1.082 -DE/DX = 0.0 ! ! R18 R(10,17) 1.0811 -DE/DX = 0.0 ! ! R19 R(13,14) 1.7022 -DE/DX = 0.0 ! ! R20 R(13,15) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1033 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6726 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.2231 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1547 -DE/DX = 0.0 ! ! A5 A(1,2,8) 113.9799 -DE/DX = 0.0 ! ! A6 A(1,2,13) 104.822 -DE/DX = 0.0 ! ! A7 A(3,2,8) 113.0138 -DE/DX = 0.0 ! ! A8 A(3,2,13) 104.0188 -DE/DX = 0.0 ! ! A9 A(8,2,13) 110.0632 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3586 -DE/DX = 0.0 ! ! A11 A(2,3,9) 122.6044 -DE/DX = 0.0 ! ! A12 A(4,3,9) 125.0336 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3607 -DE/DX = 0.0 ! ! A14 A(3,4,10) 125.5855 -DE/DX = 0.0 ! ! A15 A(5,4,10) 122.0535 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7476 -DE/DX = 0.0 ! ! A17 A(4,5,11) 114.3285 -DE/DX = 0.0 ! ! A18 A(4,5,14) 108.3675 -DE/DX = 0.0 ! ! A19 A(6,5,11) 114.714 -DE/DX = 0.0 ! ! A20 A(6,5,14) 106.7967 -DE/DX = 0.0 ! ! A21 A(11,5,14) 103.3239 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9744 -DE/DX = 0.0 ! ! A23 A(1,6,12) 125.9837 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.0238 -DE/DX = 0.0 ! ! A25 A(3,9,18) 123.4198 -DE/DX = 0.0 ! ! A26 A(3,9,19) 123.6087 -DE/DX = 0.0 ! ! A27 A(18,9,19) 112.9636 -DE/DX = 0.0 ! ! A28 A(4,10,16) 123.3897 -DE/DX = 0.0 ! ! A29 A(4,10,17) 123.5601 -DE/DX = 0.0 ! ! A30 A(16,10,17) 113.0464 -DE/DX = 0.0 ! ! A31 A(2,13,14) 96.9288 -DE/DX = 0.0 ! ! A32 A(2,13,15) 107.0712 -DE/DX = 0.0 ! ! A33 A(14,13,15) 111.2817 -DE/DX = 0.0 ! ! A34 A(5,14,13) 116.5649 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.7314 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.9784 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -60.6176 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -128.9054 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.6584 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 119.7456 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -179.4919 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -178.3099 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.118 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -50.0059 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 130.6321 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -178.7808 -DE/DX = 0.0 ! ! D14 D(8,2,3,9) 1.8572 -DE/DX = 0.0 ! ! D15 D(13,2,3,4) 61.8645 -DE/DX = 0.0 ! ! D16 D(13,2,3,9) -117.4975 -DE/DX = 0.0 ! ! D17 D(1,2,13,14) 53.7527 -DE/DX = 0.0 ! ! D18 D(1,2,13,15) 168.5742 -DE/DX = 0.0 ! ! D19 D(3,2,13,14) -61.9326 -DE/DX = 0.0 ! ! D20 D(3,2,13,15) 52.889 -DE/DX = 0.0 ! ! D21 D(8,2,13,14) 176.7235 -DE/DX = 0.0 ! ! D22 D(8,2,13,15) -68.4549 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.1377 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) -179.9596 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 179.2059 -DE/DX = 0.0 ! ! D26 D(9,3,4,10) -0.616 -DE/DX = 0.0 ! ! D27 D(2,3,9,18) 178.7576 -DE/DX = 0.0 ! ! D28 D(2,3,9,19) -0.1517 -DE/DX = 0.0 ! ! D29 D(4,3,9,18) -0.5217 -DE/DX = 0.0 ! ! D30 D(4,3,9,19) -179.431 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 50.4234 -DE/DX = 0.0 ! ! D32 D(3,4,5,11) -179.9341 -DE/DX = 0.0 ! ! D33 D(3,4,5,14) -65.3136 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) -129.7475 -DE/DX = 0.0 ! ! D35 D(10,4,5,11) -0.105 -DE/DX = 0.0 ! ! D36 D(10,4,5,14) 114.5155 -DE/DX = 0.0 ! ! D37 D(3,4,10,16) 0.097 -DE/DX = 0.0 ! ! D38 D(3,4,10,17) 179.3383 -DE/DX = 0.0 ! ! D39 D(5,4,10,16) -179.7086 -DE/DX = 0.0 ! ! D40 D(5,4,10,17) -0.4674 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -53.1872 -DE/DX = 0.0 ! ! D42 D(4,5,6,12) 128.2676 -DE/DX = 0.0 ! ! D43 D(11,5,6,1) 177.3834 -DE/DX = 0.0 ! ! D44 D(11,5,6,12) -1.1618 -DE/DX = 0.0 ! ! D45 D(14,5,6,1) 63.5596 -DE/DX = 0.0 ! ! D46 D(14,5,6,12) -114.9856 -DE/DX = 0.0 ! ! D47 D(4,5,14,13) 57.258 -DE/DX = 0.0 ! ! D48 D(6,5,14,13) -59.7406 -DE/DX = 0.0 ! ! D49 D(11,5,14,13) 178.9076 -DE/DX = 0.0 ! ! D50 D(2,13,14,5) 3.554 -DE/DX = 0.0 ! ! D51 D(15,13,14,5) -107.8349 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122922 1.249868 1.566892 2 6 0 -0.426527 -0.171920 1.227729 3 6 0 0.801464 -0.846000 0.664341 4 6 0 1.430717 -0.055563 -0.423124 5 6 0 0.679551 1.242953 -0.706734 6 6 0 0.462848 1.975496 0.600952 7 1 0 -0.378787 1.614658 2.554036 8 1 0 -0.891296 -0.740764 2.052546 9 6 0 1.240214 -2.027363 1.105841 10 6 0 2.523694 -0.403705 -1.102796 11 1 0 1.121606 1.858955 -1.515244 12 1 0 0.757621 3.011194 0.676157 13 16 0 -1.604268 -0.076626 -0.233419 14 8 0 -0.628348 0.909283 -1.219832 15 8 0 -1.718380 -1.421652 -0.778806 16 1 0 3.069947 -1.320277 -0.923044 17 1 0 2.948849 0.193462 -1.897342 18 1 0 2.105790 -2.530633 0.699191 19 1 0 0.758694 -2.587402 1.893661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.462062 1.509885 0.000000 4 C 2.842201 2.487611 1.484362 0.000000 5 C 2.411096 2.639587 2.501687 1.526705 0.000000 6 C 1.342648 2.407329 2.842450 2.471983 1.514470 7 H 1.083048 2.225585 3.319454 3.863602 3.448313 8 H 2.188349 1.104498 2.191717 3.462684 3.743837 9 C 3.579238 2.497108 1.335305 2.502402 3.780838 10 C 4.106837 3.766812 2.506885 1.333325 2.503839 11 H 3.379260 3.747675 3.488533 2.225681 1.108404 12 H 2.161257 3.440734 3.857461 3.326631 2.246142 13 S 2.682366 1.879124 2.680570 3.040981 2.679766 14 O 2.852592 2.683335 2.945419 2.409445 1.444025 15 O 3.896768 2.693862 2.960348 3.451017 3.585441 16 H 4.795814 4.262613 2.809046 2.129905 3.511542 17 H 4.748967 4.614405 3.500566 2.130741 2.769241 18 H 4.473506 3.500787 2.130838 2.800230 4.272088 19 H 3.950781 2.771781 2.132027 3.497044 4.630328 6 7 8 9 10 6 C 0.000000 7 H 2.157103 0.000000 8 H 3.364357 2.462147 0.000000 9 C 4.108782 4.240607 2.663629 0.000000 10 C 3.579167 5.086315 4.661753 3.026823 0.000000 11 H 2.219420 4.343949 4.851745 4.689096 2.693621 12 H 1.079452 2.601570 4.323258 5.079820 4.236180 13 S 3.029909 3.483123 2.484964 3.700009 4.231177 14 O 2.375452 3.847325 3.674269 4.186188 3.416578 15 O 4.266392 4.703352 3.027248 3.559783 4.374514 16 H 4.470083 5.709439 4.988127 2.822103 1.082038 17 H 3.949344 5.736526 5.587585 4.107384 1.081050 18 H 4.797303 5.176583 3.744026 1.080679 2.818798 19 H 4.751701 4.403097 2.481488 1.079892 4.106399 11 12 13 14 15 11 H 0.000000 12 H 2.502474 0.000000 13 S 3.580494 3.992552 0.000000 14 O 2.012830 3.151779 1.702189 0.000000 15 O 4.401163 5.281819 1.455872 2.610734 0.000000 16 H 3.775480 5.163907 4.885748 4.328557 4.791571 17 H 2.501736 4.400453 4.855148 3.710493 5.063866 18 H 5.014063 5.703502 4.544936 4.794913 4.247187 19 H 5.614484 5.729450 4.051180 4.883087 3.825827 16 17 18 19 16 H 0.000000 17 H 1.804253 0.000000 18 H 2.241920 3.856608 0.000000 19 H 3.857632 5.186684 1.801291 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.349393 -0.986058 1.704309 2 6 0 0.458297 0.401430 1.164211 3 6 0 -0.851959 0.822206 0.542980 4 6 0 -1.376085 -0.189023 -0.408880 5 6 0 -0.459719 -1.404293 -0.528133 6 6 0 -0.139614 -1.910895 0.862732 7 1 0 0.657330 -1.171669 2.725933 8 1 0 0.847544 1.136668 1.890729 9 6 0 -1.442160 1.985796 0.827169 10 6 0 -2.509635 -0.086668 -1.103389 11 1 0 -0.820060 -2.180529 -1.232528 12 1 0 -0.292873 -2.955437 1.087809 13 16 0 1.629880 0.257549 -0.297911 14 8 0 0.788905 -0.976903 -1.114206 15 8 0 1.560082 1.515807 -1.026937 16 1 0 -3.172468 0.766163 -1.039056 17 1 0 -2.855666 -0.840236 -1.796979 18 1 0 -2.369537 2.308654 0.375945 19 1 0 -1.035347 2.709400 1.517869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572618 1.1201247 0.9691570 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095680 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414659 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912294 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047123 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250173 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850329 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821077 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.360114 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311786 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851076 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835805 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.822540 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.572395 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.652713 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839298 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843083 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837229 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.839187 Mulliken charges: 1 1 C -0.095680 2 C -0.414659 3 C 0.087706 4 C -0.047123 5 C 0.156561 6 C -0.250173 7 H 0.149671 8 H 0.178923 9 C -0.360114 10 C -0.311786 11 H 0.148924 12 H 0.164195 13 S 1.177460 14 O -0.572395 15 O -0.652713 16 H 0.160702 17 H 0.156917 18 H 0.162771 19 H 0.160813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053991 2 C -0.235736 3 C 0.087706 4 C -0.047123 5 C 0.305485 6 C -0.085979 9 C -0.036530 10 C 0.005833 13 S 1.177460 14 O -0.572395 15 O -0.652713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268277816D+02 E-N=-6.337254952940D+02 KE=-3.453672783559D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C8H8O2S1|DP2615|18-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.1229220006,1.2498677065,1.5668915371|C,-0.4265 268525,-0.1719199786,1.2277285179|C,0.8014644018,-0.84600035,0.6643409 611|C,1.4307170826,-0.0555630023,-0.4231236689|C,0.6795513783,1.242953 3003,-0.7067335899|C,0.4628483964,1.9754959371,0.6009518102|H,-0.37878 71031,1.6146575203,2.5540357726|H,-0.8912957062,-0.7407637561,2.052545 8108|C,1.240213986,-2.0273627433,1.1058407216|C,2.523693765,-0.4037053 308,-1.1027959207|H,1.1216062454,1.8589550043,-1.5152436456|H,0.757620 8302,3.0111935835,0.6761567069|S,-1.6042676769,-0.0766257097,-0.233419 1916|O,-0.6283482531,0.9092834381,-1.2198322664|O,-1.7183797067,-1.421 6515744,-0.7788062701|H,3.0699466549,-1.3202771103,-0.9230438933|H,2.9 488490915,0.1934619132,-1.8973424474|H,2.1057904211,-2.5306334694,0.69 91908156|H,0.7586940458,-2.5874023783,1.8936612403||Version=EM64W-G09R evD.01|State=1-A|HF=-0.0323589|RMSD=6.604e-009|RMSF=7.808e-006|Dipole= 0.4067898,0.7353753,1.2791933|PG=C01 [X(C8H8O2S1)]||@ IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 18 16:46:41 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo extension product opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1229220006,1.2498677065,1.5668915371 C,0,-0.4265268525,-0.1719199786,1.2277285179 C,0,0.8014644018,-0.84600035,0.6643409611 C,0,1.4307170826,-0.0555630023,-0.4231236689 C,0,0.6795513783,1.2429533003,-0.7067335899 C,0,0.4628483964,1.9754959371,0.6009518102 H,0,-0.3787871031,1.6146575203,2.5540357726 H,0,-0.8912957062,-0.7407637561,2.0525458108 C,0,1.240213986,-2.0273627433,1.1058407216 C,0,2.523693765,-0.4037053308,-1.1027959207 H,0,1.1216062454,1.8589550043,-1.5152436456 H,0,0.7576208302,3.0111935835,0.6761567069 S,0,-1.6042676769,-0.0766257097,-0.2334191916 O,0,-0.6283482531,0.9092834381,-1.2198322664 O,0,-1.7183797067,-1.4216515744,-0.7788062701 H,0,3.0699466549,-1.3202771103,-0.9230438933 H,0,2.9488490915,0.1934619132,-1.8973424474 H,0,2.1057904211,-2.5306334694,0.6991908156 H,0,0.7586940458,-2.5874023783,1.8936612403 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3426 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5099 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1045 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.8791 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.3353 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5267 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.3333 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5145 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1084 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.444 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(9,18) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(10,16) 1.082 calculate D2E/DX2 analytically ! ! R18 R(10,17) 1.0811 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.7022 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4559 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1033 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.6726 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 125.2231 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.1547 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 113.9799 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 104.822 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 113.0138 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 104.0188 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 110.0632 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3586 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 122.6044 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 125.0336 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3607 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 125.5855 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 122.0535 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.7476 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 114.3285 calculate D2E/DX2 analytically ! ! A18 A(4,5,14) 108.3675 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 114.714 calculate D2E/DX2 analytically ! ! A20 A(6,5,14) 106.7967 calculate D2E/DX2 analytically ! ! A21 A(11,5,14) 103.3239 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 114.9744 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 125.9837 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 119.0238 calculate D2E/DX2 analytically ! ! A25 A(3,9,18) 123.4198 calculate D2E/DX2 analytically ! ! A26 A(3,9,19) 123.6087 calculate D2E/DX2 analytically ! ! A27 A(18,9,19) 112.9636 calculate D2E/DX2 analytically ! ! A28 A(4,10,16) 123.3897 calculate D2E/DX2 analytically ! ! A29 A(4,10,17) 123.5601 calculate D2E/DX2 analytically ! ! A30 A(16,10,17) 113.0464 calculate D2E/DX2 analytically ! ! A31 A(2,13,14) 96.9288 calculate D2E/DX2 analytically ! ! A32 A(2,13,15) 107.0712 calculate D2E/DX2 analytically ! ! A33 A(14,13,15) 111.2817 calculate D2E/DX2 analytically ! ! A34 A(5,14,13) 116.5649 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 50.7314 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 178.9784 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -60.6176 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -128.9054 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.6584 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 119.7456 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 2.0802 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -179.4919 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -178.3099 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.118 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -50.0059 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 130.6321 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -178.7808 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,9) 1.8572 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,4) 61.8645 calculate D2E/DX2 analytically ! ! D16 D(13,2,3,9) -117.4975 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,14) 53.7527 calculate D2E/DX2 analytically ! ! D18 D(1,2,13,15) 168.5742 calculate D2E/DX2 analytically ! ! D19 D(3,2,13,14) -61.9326 calculate D2E/DX2 analytically ! ! D20 D(3,2,13,15) 52.889 calculate D2E/DX2 analytically ! ! D21 D(8,2,13,14) 176.7235 calculate D2E/DX2 analytically ! ! D22 D(8,2,13,15) -68.4549 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.1377 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) -179.9596 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) 179.2059 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,10) -0.616 calculate D2E/DX2 analytically ! ! D27 D(2,3,9,18) 178.7576 calculate D2E/DX2 analytically ! ! D28 D(2,3,9,19) -0.1517 calculate D2E/DX2 analytically ! ! D29 D(4,3,9,18) -0.5217 calculate D2E/DX2 analytically ! ! D30 D(4,3,9,19) -179.431 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 50.4234 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,11) -179.9341 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,14) -65.3136 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,6) -129.7475 calculate D2E/DX2 analytically ! ! D35 D(10,4,5,11) -0.105 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,14) 114.5155 calculate D2E/DX2 analytically ! ! D37 D(3,4,10,16) 0.097 calculate D2E/DX2 analytically ! ! D38 D(3,4,10,17) 179.3383 calculate D2E/DX2 analytically ! ! D39 D(5,4,10,16) -179.7086 calculate D2E/DX2 analytically ! ! D40 D(5,4,10,17) -0.4674 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -53.1872 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,12) 128.2676 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,1) 177.3834 calculate D2E/DX2 analytically ! ! D44 D(11,5,6,12) -1.1618 calculate D2E/DX2 analytically ! ! D45 D(14,5,6,1) 63.5596 calculate D2E/DX2 analytically ! ! D46 D(14,5,6,12) -114.9856 calculate D2E/DX2 analytically ! ! D47 D(4,5,14,13) 57.258 calculate D2E/DX2 analytically ! ! D48 D(6,5,14,13) -59.7406 calculate D2E/DX2 analytically ! ! D49 D(11,5,14,13) 178.9076 calculate D2E/DX2 analytically ! ! D50 D(2,13,14,5) 3.554 calculate D2E/DX2 analytically ! ! D51 D(15,13,14,5) -107.8349 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 -0.122922 1.249868 1.566892 2 6 0 -0.426527 -0.171920 1.227729 3 6 0 0.801464 -0.846000 0.664341 4 6 0 1.430717 -0.055563 -0.423124 5 6 0 0.679551 1.242953 -0.706734 6 6 0 0.462848 1.975496 0.600952 7 1 0 -0.378787 1.614658 2.554036 8 1 0 -0.891296 -0.740764 2.052546 9 6 0 1.240214 -2.027363 1.105841 10 6 0 2.523694 -0.403705 -1.102796 11 1 0 1.121606 1.858955 -1.515244 12 1 0 0.757621 3.011194 0.676157 13 16 0 -1.604268 -0.076626 -0.233419 14 8 0 -0.628348 0.909283 -1.219832 15 8 0 -1.718380 -1.421652 -0.778806 16 1 0 3.069947 -1.320277 -0.923044 17 1 0 2.948849 0.193462 -1.897342 18 1 0 2.105790 -2.530633 0.699191 19 1 0 0.758694 -2.587402 1.893661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.462062 1.509885 0.000000 4 C 2.842201 2.487611 1.484362 0.000000 5 C 2.411096 2.639587 2.501687 1.526705 0.000000 6 C 1.342648 2.407329 2.842450 2.471983 1.514470 7 H 1.083048 2.225585 3.319454 3.863602 3.448313 8 H 2.188349 1.104498 2.191717 3.462684 3.743837 9 C 3.579238 2.497108 1.335305 2.502402 3.780838 10 C 4.106837 3.766812 2.506885 1.333325 2.503839 11 H 3.379260 3.747675 3.488533 2.225681 1.108404 12 H 2.161257 3.440734 3.857461 3.326631 2.246142 13 S 2.682366 1.879124 2.680570 3.040981 2.679766 14 O 2.852592 2.683335 2.945419 2.409445 1.444025 15 O 3.896768 2.693862 2.960348 3.451017 3.585441 16 H 4.795814 4.262613 2.809046 2.129905 3.511542 17 H 4.748967 4.614405 3.500566 2.130741 2.769241 18 H 4.473506 3.500787 2.130838 2.800230 4.272088 19 H 3.950781 2.771781 2.132027 3.497044 4.630328 6 7 8 9 10 6 C 0.000000 7 H 2.157103 0.000000 8 H 3.364357 2.462147 0.000000 9 C 4.108782 4.240607 2.663629 0.000000 10 C 3.579167 5.086315 4.661753 3.026823 0.000000 11 H 2.219420 4.343949 4.851745 4.689096 2.693621 12 H 1.079452 2.601570 4.323258 5.079820 4.236180 13 S 3.029909 3.483123 2.484964 3.700009 4.231177 14 O 2.375452 3.847325 3.674269 4.186188 3.416578 15 O 4.266392 4.703352 3.027248 3.559783 4.374514 16 H 4.470083 5.709439 4.988127 2.822103 1.082038 17 H 3.949344 5.736526 5.587585 4.107384 1.081050 18 H 4.797303 5.176583 3.744026 1.080679 2.818798 19 H 4.751701 4.403097 2.481488 1.079892 4.106399 11 12 13 14 15 11 H 0.000000 12 H 2.502474 0.000000 13 S 3.580494 3.992552 0.000000 14 O 2.012830 3.151779 1.702189 0.000000 15 O 4.401163 5.281819 1.455872 2.610734 0.000000 16 H 3.775480 5.163907 4.885748 4.328557 4.791571 17 H 2.501736 4.400453 4.855148 3.710493 5.063866 18 H 5.014063 5.703502 4.544936 4.794913 4.247187 19 H 5.614484 5.729450 4.051180 4.883087 3.825827 16 17 18 19 16 H 0.000000 17 H 1.804253 0.000000 18 H 2.241920 3.856608 0.000000 19 H 3.857632 5.186684 1.801291 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.349393 -0.986058 1.704309 2 6 0 0.458297 0.401430 1.164211 3 6 0 -0.851959 0.822206 0.542980 4 6 0 -1.376085 -0.189023 -0.408880 5 6 0 -0.459719 -1.404293 -0.528133 6 6 0 -0.139614 -1.910895 0.862732 7 1 0 0.657330 -1.171669 2.725933 8 1 0 0.847544 1.136668 1.890729 9 6 0 -1.442160 1.985796 0.827169 10 6 0 -2.509635 -0.086668 -1.103389 11 1 0 -0.820060 -2.180529 -1.232528 12 1 0 -0.292873 -2.955437 1.087809 13 16 0 1.629880 0.257549 -0.297911 14 8 0 0.788905 -0.976903 -1.114206 15 8 0 1.560082 1.515807 -1.026937 16 1 0 -3.172468 0.766163 -1.039056 17 1 0 -2.855666 -0.840236 -1.796979 18 1 0 -2.369537 2.308654 0.375945 19 1 0 -1.035347 2.709400 1.517869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572618 1.1201247 0.9691570 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8268277816 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\exo extension product opt.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=1902639. 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) = -0.323588813476E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095680 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414659 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912294 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047123 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250173 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850329 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821077 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.360114 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311786 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851076 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835805 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.822540 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.572395 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.652713 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839298 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843083 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837229 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.839187 Mulliken charges: 1 1 C -0.095680 2 C -0.414659 3 C 0.087706 4 C -0.047123 5 C 0.156561 6 C -0.250173 7 H 0.149671 8 H 0.178923 9 C -0.360114 10 C -0.311786 11 H 0.148924 12 H 0.164195 13 S 1.177460 14 O -0.572395 15 O -0.652713 16 H 0.160702 17 H 0.156917 18 H 0.162771 19 H 0.160813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053991 2 C -0.235736 3 C 0.087706 4 C -0.047123 5 C 0.305485 6 C -0.085979 9 C -0.036530 10 C 0.005833 13 S 1.177460 14 O -0.572395 15 O -0.652713 APT charges: 1 1 C -0.051666 2 C -0.547229 3 C 0.177798 4 C -0.046814 5 C 0.368577 6 C -0.365460 7 H 0.173206 8 H 0.170821 9 C -0.468797 10 C -0.393365 11 H 0.104675 12 H 0.202666 13 S 1.409615 14 O -0.772970 15 O -0.714674 16 H 0.170109 17 H 0.202104 18 H 0.175469 19 H 0.205941 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121540 2 C -0.376407 3 C 0.177798 4 C -0.046814 5 C 0.473251 6 C -0.162794 9 C -0.087387 10 C -0.021153 13 S 1.409615 14 O -0.772970 15 O -0.714674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268277816D+02 E-N=-6.337254953376D+02 KE=-3.453672783751D+01 Exact polarizability: 89.173 7.483 110.076 9.825 12.792 79.807 Approx polarizability: 63.263 7.822 92.942 9.998 9.843 63.872 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 --- -1.5118 -0.7624 -0.0907 0.1480 0.2640 0.7344 Low frequencies --- 55.6703 111.0946 177.5278 Diagonal vibrational polarizability: 31.2513661 11.5906222 24.4037962 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 -- 55.6703 111.0946 177.5278 Red. masses -- 4.0862 6.3260 5.3448 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3190 4.3208 4.9794 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.04 -0.02 -0.13 0.02 0.16 0.00 0.04 2 6 0.04 0.02 0.00 0.02 -0.11 0.09 -0.01 -0.01 0.02 3 6 -0.01 -0.01 0.06 0.10 -0.01 0.00 -0.03 -0.05 0.03 4 6 0.06 0.04 -0.03 0.07 0.00 0.00 -0.06 -0.07 0.08 5 6 -0.01 -0.02 0.06 0.02 -0.03 0.00 -0.08 -0.08 0.13 6 6 -0.02 0.03 0.08 -0.04 -0.09 -0.01 0.16 -0.04 0.08 7 1 0.06 0.06 0.03 -0.04 -0.17 0.02 0.30 0.02 0.00 8 1 0.07 0.04 -0.04 0.03 -0.16 0.14 0.00 0.04 -0.04 9 6 -0.11 -0.10 0.23 0.27 0.12 -0.18 0.05 0.03 -0.13 10 6 0.19 0.16 -0.23 0.09 0.06 -0.02 0.11 0.06 -0.18 11 1 -0.04 -0.03 0.10 0.03 0.01 -0.04 -0.11 -0.14 0.21 12 1 -0.04 0.04 0.11 -0.07 -0.09 -0.04 0.31 -0.06 0.10 13 16 -0.02 0.00 -0.05 -0.05 0.07 0.00 -0.09 -0.04 -0.06 14 8 0.02 -0.09 0.05 0.08 -0.07 0.09 -0.22 0.07 -0.09 15 8 -0.12 -0.05 -0.12 -0.41 0.07 0.02 0.09 0.12 0.21 16 1 0.26 0.23 -0.33 0.12 0.09 -0.02 0.21 0.15 -0.36 17 1 0.24 0.21 -0.30 0.07 0.08 -0.04 0.16 0.08 -0.23 18 1 -0.16 -0.14 0.30 0.37 0.24 -0.31 0.07 0.03 -0.17 19 1 -0.16 -0.15 0.30 0.33 0.13 -0.22 0.11 0.10 -0.24 4 5 6 A A A Frequencies -- 226.3985 293.3063 302.7519 Red. masses -- 7.0802 6.4213 3.2781 Frc consts -- 0.2138 0.3255 0.1770 IR Inten -- 14.5741 5.3064 5.4979 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 -0.02 0.02 0.12 0.01 -0.13 0.06 0.07 2 6 -0.11 0.01 0.13 0.00 0.10 0.00 0.00 0.01 0.01 3 6 -0.09 0.00 0.11 0.03 0.10 -0.04 0.00 0.05 0.00 4 6 -0.04 0.00 0.08 0.10 0.08 -0.04 0.03 0.03 0.01 5 6 0.02 0.04 -0.02 0.06 0.05 -0.07 0.05 0.03 -0.01 6 6 0.22 -0.06 -0.10 0.20 0.10 -0.07 0.02 0.05 0.00 7 1 0.21 -0.15 -0.07 -0.03 0.12 0.03 -0.32 0.10 0.13 8 1 -0.17 -0.03 0.20 0.05 0.16 -0.08 0.05 0.02 -0.03 9 6 -0.01 0.08 -0.09 -0.18 0.01 -0.07 0.13 0.08 0.15 10 6 0.04 0.09 -0.04 0.00 0.12 0.12 0.06 -0.22 -0.09 11 1 -0.01 0.07 -0.04 -0.07 0.02 0.03 0.01 0.01 0.03 12 1 0.46 -0.13 -0.23 0.40 0.06 -0.11 0.01 0.05 -0.01 13 16 -0.04 0.02 0.19 0.02 -0.19 0.03 -0.01 -0.05 0.01 14 8 -0.07 0.15 -0.07 0.04 -0.08 -0.17 -0.06 0.09 -0.15 15 8 -0.01 -0.27 -0.31 -0.24 -0.09 0.22 -0.07 -0.05 0.01 16 1 0.05 0.10 -0.03 0.04 0.14 0.26 -0.10 -0.35 -0.25 17 1 0.10 0.15 -0.14 -0.14 0.16 0.15 0.27 -0.37 -0.03 18 1 0.06 0.11 -0.21 -0.20 -0.16 -0.16 0.14 0.24 0.26 19 1 -0.02 0.13 -0.13 -0.38 0.08 -0.04 0.28 -0.04 0.20 7 8 9 A A A Frequencies -- 345.4410 363.7084 392.4425 Red. masses -- 3.5129 6.8696 2.6572 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8977 35.0480 2.5072 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 -0.13 0.13 0.02 0.02 0.06 -0.08 -0.05 2 6 -0.04 0.04 -0.06 0.17 -0.01 -0.06 0.06 -0.02 0.06 3 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 0.05 0.08 0.13 4 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 0.05 0.11 0.10 5 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 -0.03 0.08 0.00 6 6 0.02 0.03 -0.05 -0.16 0.11 0.10 -0.13 0.00 -0.02 7 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 0.18 -0.18 -0.10 8 1 -0.11 0.06 -0.04 0.03 0.06 -0.04 0.13 -0.10 0.09 9 6 0.05 0.08 0.09 0.02 -0.19 -0.07 -0.14 0.05 -0.08 10 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 0.10 -0.12 0.00 11 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 -0.09 0.14 -0.04 12 1 0.13 0.01 -0.07 -0.51 0.18 0.21 -0.30 0.02 -0.03 13 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 14 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 15 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 16 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 -0.10 -0.27 -0.14 17 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.01 18 1 0.06 0.24 0.19 -0.06 -0.32 0.00 -0.13 -0.20 -0.27 19 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 -0.37 0.22 -0.13 10 11 12 A A A Frequencies -- 445.4351 470.6336 512.2413 Red. masses -- 3.3250 2.9837 3.6148 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1992 7.9504 10.0215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 -0.02 0.12 0.05 0.02 0.00 -0.05 0.21 2 6 -0.02 0.00 -0.08 0.01 0.05 0.05 -0.04 -0.10 0.14 3 6 -0.15 -0.05 0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 4 6 -0.15 -0.08 0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 5 6 0.01 0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 6 6 0.03 -0.03 -0.04 -0.11 0.17 0.02 0.09 0.08 0.03 7 1 -0.24 0.09 0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 8 1 0.04 0.02 -0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 9 6 -0.01 0.07 -0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 10 6 -0.01 0.03 -0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 11 1 0.05 0.09 -0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 12 1 0.11 -0.04 -0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 13 16 0.13 -0.03 -0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 14 8 0.07 0.00 0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 15 8 -0.05 0.01 0.02 0.03 -0.01 0.01 0.01 0.01 -0.03 16 1 -0.12 -0.06 0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 17 1 0.23 0.23 -0.39 0.19 0.27 -0.36 -0.02 0.01 -0.14 18 1 -0.18 -0.05 0.24 0.09 0.04 -0.03 0.28 0.13 -0.45 19 1 0.28 0.29 -0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 13 14 15 A A A Frequencies -- 562.0276 614.5656 618.2674 Red. masses -- 2.7387 1.8404 1.2964 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0201 6.2738 5.1198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.00 0.04 -0.09 0.10 -0.02 0.00 -0.02 2 6 0.14 0.06 0.07 -0.04 -0.10 -0.02 0.02 0.00 -0.04 3 6 0.15 -0.05 0.00 0.00 0.05 -0.06 0.03 0.03 -0.05 4 6 -0.05 0.03 0.02 0.01 0.07 -0.07 0.05 0.03 -0.04 5 6 -0.10 0.04 -0.06 0.06 0.06 0.05 -0.02 -0.03 0.03 6 6 0.07 0.08 -0.11 0.00 -0.03 0.07 0.02 -0.06 0.02 7 1 -0.24 -0.02 0.04 0.12 -0.05 0.08 -0.02 0.05 -0.01 8 1 0.14 0.04 0.08 -0.06 -0.10 0.00 0.00 -0.02 -0.02 9 6 0.06 -0.12 -0.03 -0.03 0.03 0.00 -0.01 0.00 0.00 10 6 -0.03 -0.02 -0.04 -0.04 0.01 -0.01 0.01 0.00 0.01 11 1 -0.13 0.06 -0.07 0.01 0.02 0.12 -0.05 -0.04 0.05 12 1 0.32 0.02 -0.19 -0.08 -0.04 -0.01 0.11 -0.07 0.03 13 16 -0.07 0.01 0.02 -0.02 0.01 0.01 0.00 0.01 0.01 14 8 -0.02 -0.05 0.09 0.03 -0.02 -0.07 -0.06 0.01 0.03 15 8 0.02 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 16 1 -0.14 -0.11 -0.10 -0.09 -0.03 0.05 -0.34 -0.32 0.54 17 1 0.12 -0.08 -0.07 -0.03 0.01 -0.01 0.34 0.29 -0.47 18 1 -0.21 -0.48 0.25 -0.38 -0.27 0.52 0.02 0.02 -0.04 19 1 0.16 0.16 -0.39 0.28 0.29 -0.45 -0.07 -0.05 0.10 16 17 18 A A A Frequencies -- 630.4327 698.0352 751.3023 Red. masses -- 6.4503 3.5325 4.7989 Frc consts -- 1.5104 1.0141 1.5960 IR Inten -- 59.8099 47.3911 3.1265 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.05 -0.04 0.03 0.00 -0.01 0.04 -0.06 2 6 -0.07 0.04 0.06 -0.15 0.10 0.28 0.05 -0.01 -0.15 3 6 0.00 0.02 -0.07 -0.03 -0.02 -0.01 -0.18 -0.17 0.28 4 6 0.09 -0.06 -0.04 0.10 -0.03 -0.09 0.21 0.17 -0.27 5 6 0.07 0.00 0.00 -0.09 -0.11 -0.04 -0.04 -0.02 0.01 6 6 -0.04 0.00 -0.02 -0.06 0.05 -0.03 0.03 -0.05 0.02 7 1 0.25 -0.07 -0.13 0.35 -0.26 -0.16 -0.25 0.22 0.05 8 1 -0.04 0.06 -0.01 -0.30 0.07 0.34 0.16 0.04 -0.23 9 6 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 -0.02 10 6 0.06 -0.01 0.04 0.05 -0.03 0.03 0.02 -0.01 0.04 11 1 0.47 0.05 -0.25 -0.09 -0.15 0.01 -0.08 -0.05 0.06 12 1 -0.07 0.02 0.01 0.27 -0.01 -0.04 0.13 -0.05 0.06 13 16 -0.12 -0.15 -0.12 0.12 0.01 -0.05 0.01 0.01 0.02 14 8 0.10 0.37 0.26 -0.09 -0.04 -0.03 -0.09 0.03 0.07 15 8 0.00 -0.09 0.03 -0.01 0.03 -0.02 -0.01 0.00 0.01 16 1 0.12 0.03 0.22 0.07 -0.02 0.18 0.02 -0.01 0.02 17 1 -0.05 0.09 -0.01 -0.04 0.03 0.02 -0.20 -0.22 0.37 18 1 -0.16 -0.04 0.33 -0.14 -0.01 0.32 0.03 -0.02 -0.07 19 1 0.24 0.05 -0.17 0.28 0.06 -0.20 0.21 0.19 -0.34 19 20 21 A A A Frequencies -- 821.3055 837.5967 864.4514 Red. masses -- 2.3189 3.9198 1.8651 Frc consts -- 0.9216 1.6203 0.8212 IR Inten -- 14.0378 3.1144 15.1178 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 2 6 0.07 0.08 0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 3 6 0.02 0.06 0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 4 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 5 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 6 6 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 7 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 8 1 0.06 -0.03 0.23 0.04 -0.08 -0.12 0.33 -0.07 -0.11 9 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 10 6 -0.12 0.00 -0.08 0.07 -0.05 0.02 -0.05 -0.03 -0.06 11 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 12 1 -0.51 0.06 0.33 -0.35 0.25 -0.12 0.51 -0.08 -0.08 13 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 14 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 15 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 16 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 17 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 18 1 -0.04 -0.03 -0.01 -0.08 0.24 0.14 -0.02 -0.13 -0.12 19 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.27 0.27 0.00 22 23 24 A A A Frequencies -- 932.0451 948.8257 966.8584 Red. masses -- 1.7884 1.5848 1.5876 Frc consts -- 0.9153 0.8406 0.8744 IR Inten -- 7.2910 9.8300 3.1971 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 -0.03 0.03 -0.01 -0.14 0.02 0.05 2 6 0.08 0.05 0.03 -0.12 -0.02 -0.05 0.06 0.02 0.01 3 6 -0.02 0.00 0.00 0.03 -0.01 0.01 -0.01 0.00 0.01 4 6 0.01 -0.05 -0.02 0.01 -0.01 0.00 0.00 0.01 -0.01 5 6 0.02 0.15 0.09 0.00 0.05 0.01 0.02 0.02 0.00 6 6 -0.05 -0.02 0.00 0.06 0.01 -0.03 0.12 -0.04 -0.05 7 1 -0.18 -0.05 0.01 0.13 0.10 -0.05 0.63 -0.19 -0.23 8 1 0.12 -0.01 0.05 -0.26 0.02 0.01 0.26 0.00 -0.09 9 6 -0.03 0.00 -0.02 0.11 0.00 0.08 -0.04 -0.01 -0.03 10 6 0.03 -0.12 -0.05 0.02 -0.06 -0.02 -0.01 -0.01 -0.01 11 1 -0.11 0.15 0.11 -0.09 0.07 0.03 -0.05 0.03 0.01 12 1 0.13 -0.10 -0.26 -0.30 0.08 0.03 -0.53 0.09 0.12 13 16 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 14 8 -0.02 -0.03 -0.01 -0.03 -0.01 0.02 -0.03 -0.02 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.41 0.20 0.38 0.21 0.09 0.19 0.02 0.01 0.03 17 1 -0.47 0.26 -0.15 -0.21 0.13 -0.07 -0.06 0.02 -0.01 18 1 -0.01 0.18 0.08 0.05 -0.52 -0.26 -0.01 0.19 0.09 19 1 0.11 -0.10 0.02 -0.37 0.33 -0.06 0.14 -0.13 0.02 25 26 27 A A A Frequencies -- 1029.6130 1035.9529 1042.0022 Red. masses -- 1.3837 3.1413 1.4158 Frc consts -- 0.8642 1.9863 0.9057 IR Inten -- 15.1384 66.3738 132.8020 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.01 2 6 0.01 -0.01 -0.01 0.04 0.06 -0.01 0.01 0.01 -0.01 3 6 0.03 0.03 -0.04 -0.02 0.00 -0.02 0.00 0.01 -0.01 4 6 -0.01 -0.01 0.02 -0.03 -0.06 0.01 0.02 0.01 -0.04 5 6 -0.03 -0.01 0.01 0.29 0.08 -0.07 0.06 0.01 0.01 6 6 0.01 0.01 0.00 -0.05 0.00 0.01 -0.01 0.02 -0.01 7 1 0.01 0.00 0.00 0.09 -0.04 -0.03 0.02 -0.05 -0.03 8 1 -0.05 -0.04 0.06 -0.15 0.06 0.09 -0.06 -0.03 0.06 9 6 -0.09 -0.07 0.12 0.01 0.02 0.03 -0.02 -0.02 0.04 10 6 0.03 0.02 -0.04 0.02 0.10 -0.04 -0.08 -0.05 0.12 11 1 -0.03 0.01 0.00 0.45 -0.13 0.01 0.10 -0.11 0.11 12 1 -0.01 0.01 0.04 0.08 -0.11 -0.44 0.01 -0.01 -0.12 13 16 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 14 8 0.02 0.01 -0.01 -0.20 -0.08 0.08 -0.04 -0.01 0.02 15 8 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 16 1 -0.08 -0.08 0.15 -0.32 -0.20 0.06 0.28 0.27 -0.52 17 1 -0.10 -0.07 0.13 -0.01 -0.26 0.33 0.37 0.26 -0.45 18 1 0.34 0.30 -0.49 0.03 -0.05 -0.08 0.10 0.07 -0.16 19 1 0.34 0.28 -0.50 -0.09 0.10 -0.02 0.08 0.11 -0.15 28 29 30 A A A Frequencies -- 1060.8695 1074.0076 1091.9266 Red. masses -- 2.0656 2.3435 1.9682 Frc consts -- 1.3697 1.5927 1.3826 IR Inten -- 9.5111 138.7815 118.8286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.09 -0.01 0.04 0.01 0.03 -0.04 0.03 2 6 0.01 -0.09 -0.03 0.02 -0.06 -0.02 -0.06 0.06 0.04 3 6 -0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.00 -0.03 4 6 0.00 -0.02 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 5 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 6 6 0.01 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 7 1 -0.08 -0.27 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 8 1 -0.05 -0.35 0.27 -0.24 -0.34 0.42 0.45 0.43 -0.64 9 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 10 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 11 1 0.02 -0.44 0.60 -0.10 0.26 -0.33 -0.11 0.02 0.03 12 1 0.00 0.13 -0.01 0.14 0.02 0.32 -0.11 -0.06 -0.20 13 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 14 8 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 15 8 0.00 -0.10 0.05 0.01 -0.17 0.10 0.00 -0.15 0.09 16 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 17 1 0.01 -0.08 0.10 -0.10 0.08 -0.08 0.05 -0.01 -0.01 18 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 19 1 -0.02 -0.03 0.04 0.10 -0.09 0.00 0.01 0.08 -0.08 31 32 33 A A A Frequencies -- 1118.4907 1145.9326 1195.4811 Red. masses -- 1.7408 1.1683 1.4603 Frc consts -- 1.2831 0.9039 1.2297 IR Inten -- 52.3546 3.5693 6.1173 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 2 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 3 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 4 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.05 5 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 6 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 7 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 8 1 0.73 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 9 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 10 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 11 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.70 -0.30 -0.05 12 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 13 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 14 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 15 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 17 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.08 -0.05 18 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 19 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 34 35 36 A A A Frequencies -- 1198.6418 1225.2988 1258.0412 Red. masses -- 1.5003 2.2693 1.8268 Frc consts -- 1.2700 2.0074 1.7034 IR Inten -- 20.4615 13.9247 41.9385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 2 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 3 6 -0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 4 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 5 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 6 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 7 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 8 1 0.13 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 9 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 10 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 11 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 12 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.02 -0.02 13 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 15 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 16 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 17 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 18 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 19 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 37 38 39 A A A Frequencies -- 1311.3360 1312.7010 1330.4695 Red. masses -- 2.2552 2.4275 1.1567 Frc consts -- 2.2849 2.4645 1.2063 IR Inten -- 16.4336 0.2461 18.1645 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 0.01 -0.01 2 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 0.03 -0.03 0.02 3 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 -0.04 0.03 -0.01 4 6 0.00 0.00 0.00 -0.06 0.20 0.08 0.04 -0.02 0.01 5 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 -0.02 0.02 -0.01 6 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 -0.01 0.01 7 1 -0.18 -0.60 -0.12 0.05 0.11 0.00 0.01 0.03 0.00 8 1 -0.09 0.03 -0.06 0.16 -0.07 0.04 -0.05 0.07 -0.04 9 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.05 0.01 10 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.04 0.00 0.03 11 1 -0.04 -0.01 -0.02 0.14 -0.15 0.02 0.06 -0.04 0.02 12 1 -0.22 -0.13 -0.59 -0.05 -0.05 -0.20 -0.01 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.02 -0.03 0.37 0.26 0.41 -0.28 -0.23 -0.33 17 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 -0.38 0.29 -0.08 18 1 0.00 0.15 0.10 -0.03 -0.42 -0.26 -0.05 -0.43 -0.28 19 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 0.39 -0.27 0.10 40 41 42 A A A Frequencies -- 1350.8160 1736.9563 1790.8905 Red. masses -- 1.4492 8.5748 9.7418 Frc consts -- 1.5580 15.2423 18.4089 IR Inten -- 40.2141 6.4268 6.4838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.21 0.44 0.33 0.00 -0.02 0.00 2 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.03 0.04 -0.03 0.01 3 6 0.07 0.06 0.08 0.00 0.01 0.01 -0.29 0.54 0.12 4 6 -0.01 -0.09 -0.07 0.00 -0.01 0.00 0.25 -0.07 0.12 5 6 0.01 0.02 0.01 0.02 0.03 0.02 -0.02 0.00 -0.01 6 6 0.00 0.00 0.00 -0.21 -0.37 -0.40 0.00 0.01 0.00 7 1 -0.02 -0.04 -0.01 0.06 -0.11 0.29 0.00 0.01 0.01 8 1 -0.14 0.11 -0.06 0.03 -0.16 0.17 -0.09 0.07 -0.03 9 6 -0.05 0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 -0.11 10 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 11 1 -0.13 0.10 -0.03 0.02 -0.16 0.15 0.02 -0.04 -0.01 12 1 0.00 0.00 0.00 -0.03 -0.30 0.12 0.00 0.01 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.21 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 17 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 18 1 -0.05 -0.32 -0.22 0.00 0.01 0.00 0.23 -0.07 0.12 19 1 0.44 -0.30 0.12 0.00 -0.01 0.00 -0.11 -0.18 -0.18 43 44 45 A A A Frequencies -- 1803.4505 2705.5044 2720.2204 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0140 4.6041 4.6669 IR Inten -- 0.5005 55.5810 39.9286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 3 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 6 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 8 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 9 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 10 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 12 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 17 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 18 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.06 -0.07 19 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 46 47 48 A A A Frequencies -- 2723.7117 2729.3836 2757.8798 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8051 IR Inten -- 78.8731 75.9154 100.4166 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 2 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 7 1 0.00 0.00 0.01 0.01 -0.01 0.04 0.25 -0.14 0.83 8 1 -0.03 -0.06 -0.06 -0.10 -0.18 -0.18 0.03 0.06 0.06 9 6 0.01 0.00 0.01 0.06 0.02 0.05 0.00 0.00 0.00 10 6 -0.02 0.08 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 -0.03 -0.07 -0.06 0.01 0.02 0.01 0.00 0.01 0.01 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.47 -0.54 -0.01 -0.08 0.09 0.00 0.00 0.00 0.00 17 1 -0.25 -0.43 -0.43 0.05 0.08 0.08 0.00 0.00 0.00 18 1 -0.11 0.04 -0.05 -0.60 0.25 -0.27 0.02 -0.01 0.01 19 1 -0.03 -0.07 -0.06 -0.20 -0.45 -0.40 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0165 2781.0482 2789.7322 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.4947 169.4835 124.1998 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.07 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 -0.13 0.07 -0.42 0.01 0.00 0.03 -0.02 0.01 -0.05 8 1 -0.02 -0.04 -0.04 0.00 -0.01 -0.01 -0.02 -0.03 -0.03 9 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.02 0.05 0.01 10 6 0.01 0.00 0.00 0.05 0.00 0.03 -0.02 0.00 -0.02 11 1 0.02 0.04 0.04 -0.01 -0.02 -0.02 0.01 0.01 0.01 12 1 0.13 0.85 -0.17 -0.01 -0.06 0.01 0.01 0.07 -0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 0.06 0.00 -0.37 0.48 0.04 0.19 -0.24 -0.02 17 1 -0.02 -0.05 -0.05 -0.21 -0.46 -0.42 0.10 0.22 0.20 18 1 -0.03 0.01 -0.02 0.25 -0.09 0.12 0.52 -0.18 0.25 19 1 0.01 0.02 0.02 -0.12 -0.22 -0.21 -0.24 -0.44 -0.42 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.692751611.196711862.17634 X 0.99514 -0.07499 0.06379 Y 0.07168 0.99603 0.05282 Z -0.06750 -0.04799 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35726 1.12012 0.96916 Zero-point vibrational energy 353112.1 (Joules/Mol) 84.39583 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.10 159.84 255.42 325.74 422.00 (Kelvin) 435.59 497.01 523.29 564.64 640.88 677.14 737.00 808.63 884.22 889.55 907.05 1004.32 1080.96 1181.67 1205.11 1243.75 1341.00 1365.15 1391.09 1481.38 1490.50 1499.21 1526.35 1545.26 1571.04 1609.26 1648.74 1720.03 1724.58 1762.93 1810.04 1886.72 1888.68 1914.25 1943.52 2499.09 2576.69 2594.76 3892.61 3913.79 3918.81 3926.97 3967.97 3989.75 4001.30 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.451 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.250 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143948D-45 -45.841793 -105.554630 Total V=0 0.104882D+17 16.020703 36.889032 Vib (Bot) 0.235172D-59 -59.628614 -137.299958 Vib (Bot) 1 0.371119D+01 0.569513 1.311352 Vib (Bot) 2 0.184315D+01 0.265560 0.611475 Vib (Bot) 3 0.113234D+01 0.053975 0.124282 Vib (Bot) 4 0.871325D+00 -0.059820 -0.137740 Vib (Bot) 5 0.650811D+00 -0.186545 -0.429535 Vib (Bot) 6 0.627184D+00 -0.202605 -0.466515 Vib (Bot) 7 0.535672D+00 -0.271101 -0.624234 Vib (Bot) 8 0.502701D+00 -0.298690 -0.687760 Vib (Bot) 9 0.456670D+00 -0.340397 -0.783794 Vib (Bot) 10 0.386411D+00 -0.412951 -0.950854 Vib (Bot) 11 0.358207D+00 -0.445866 -1.026645 Vib (Bot) 12 0.317349D+00 -0.498463 -1.147754 Vib (Bot) 13 0.275992D+00 -0.559103 -1.287382 Vib (Bot) 14 0.239321D+00 -0.621018 -1.429948 Vib (Bot) 15 0.236965D+00 -0.625315 -1.439841 Vib (V=0) 0.171349D+03 2.233882 5.143703 Vib (V=0) 1 0.424472D+01 0.627849 1.445676 Vib (V=0) 2 0.240976D+01 0.381974 0.879529 Vib (V=0) 3 0.173781D+01 0.240003 0.552628 Vib (V=0) 4 0.150459D+01 0.177419 0.408522 Vib (V=0) 5 0.132070D+01 0.120806 0.278165 Vib (V=0) 6 0.130210D+01 0.114643 0.263976 Vib (V=0) 7 0.123276D+01 0.090880 0.209259 Vib (V=0) 8 0.120902D+01 0.082433 0.189809 Vib (V=0) 9 0.117716D+01 0.070836 0.163106 Vib (V=0) 10 0.113191D+01 0.053813 0.123909 Vib (V=0) 11 0.111507D+01 0.047302 0.108918 Vib (V=0) 12 0.109221D+01 0.038305 0.088201 Vib (V=0) 13 0.107111D+01 0.029836 0.068700 Vib (V=0) 14 0.105432D+01 0.022974 0.052900 Vib (V=0) 15 0.105331D+01 0.022556 0.051938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715001D+06 5.854307 13.480039 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003605 -0.000006914 0.000001652 2 6 0.000001803 0.000008572 0.000015727 3 6 0.000008748 -0.000005725 -0.000013492 4 6 0.000002475 -0.000003373 0.000001010 5 6 0.000015713 0.000003711 0.000016612 6 6 -0.000001550 -0.000006278 -0.000007979 7 1 0.000000849 0.000000524 -0.000000471 8 1 0.000002375 0.000000555 0.000000810 9 6 -0.000003895 0.000002424 -0.000001016 10 6 0.000002549 0.000000407 0.000005075 11 1 0.000000790 0.000001358 -0.000002739 12 1 -0.000000977 0.000003411 0.000001084 13 16 -0.000001261 0.000027851 -0.000014211 14 8 -0.000019288 -0.000001619 0.000000478 15 8 -0.000002769 -0.000025684 -0.000002094 16 1 -0.000003252 -0.000001181 -0.000002004 17 1 -0.000000908 -0.000000005 -0.000000062 18 1 0.000000712 0.000000668 0.000000244 19 1 0.000001491 0.000001297 0.000001377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027851 RMS 0.000007808 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024730 RMS 0.000003945 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 --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04940 Eigenvalues --- 0.05620 0.05752 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09668 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15113 Eigenvalues --- 0.15567 0.16563 0.20018 0.25077 0.25910 Eigenvalues --- 0.26107 0.26826 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28592 0.30252 0.32567 0.34547 Eigenvalues --- 0.36374 0.43388 0.48700 0.64547 0.77297 Eigenvalues --- 0.78145 Angle between quadratic step and forces= 65.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014671 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82113 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R2 2.53724 0.00000 0.00000 0.00001 0.00001 2.53725 R3 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R4 2.85327 0.00001 0.00000 0.00003 0.00003 2.85330 R5 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R6 3.55103 0.00001 0.00000 0.00013 0.00013 3.55116 R7 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80502 R8 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R9 2.88505 0.00000 0.00000 -0.00001 -0.00001 2.88504 R10 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R11 2.86193 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R12 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R13 2.72881 0.00002 0.00000 0.00011 0.00011 2.72892 R14 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R15 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R16 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R17 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R18 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R19 3.21667 -0.00001 0.00000 -0.00011 -0.00011 3.21656 R20 2.75120 0.00002 0.00000 0.00005 0.00005 2.75125 A1 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A2 2.07123 0.00000 0.00000 0.00002 0.00002 2.07125 A3 2.18555 0.00000 0.00000 -0.00002 -0.00002 2.18553 A4 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A5 1.98933 0.00000 0.00000 0.00002 0.00002 1.98935 A6 1.82949 0.00000 0.00000 0.00002 0.00002 1.82951 A7 1.97246 0.00000 0.00000 -0.00001 -0.00001 1.97246 A8 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A9 1.92097 0.00000 0.00000 0.00001 0.00001 1.92098 A10 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A11 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13983 A12 2.18225 0.00000 0.00000 0.00001 0.00001 2.18226 A13 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A14 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A15 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A16 1.89800 0.00000 0.00000 0.00009 0.00009 1.89809 A17 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A18 1.89137 0.00000 0.00000 -0.00005 -0.00005 1.89132 A19 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A20 1.86395 0.00000 0.00000 -0.00006 -0.00006 1.86389 A21 1.80334 0.00000 0.00000 -0.00002 -0.00002 1.80332 A22 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A23 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A24 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 A25 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A26 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A27 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A28 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 A31 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A32 1.86875 -0.00001 0.00000 -0.00013 -0.00013 1.86861 A33 1.94223 0.00001 0.00000 0.00019 0.00019 1.94242 A34 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 D1 0.88543 0.00000 0.00000 -0.00003 -0.00003 0.88539 D2 3.12376 0.00000 0.00000 -0.00001 -0.00001 3.12375 D3 -1.05798 0.00000 0.00000 0.00003 0.00003 -1.05795 D4 -2.24982 0.00000 0.00000 -0.00005 -0.00005 -2.24987 D5 -0.01149 0.00000 0.00000 -0.00003 -0.00003 -0.01152 D6 2.08996 0.00000 0.00000 0.00001 0.00001 2.08997 D7 0.03631 0.00000 0.00000 -0.00001 -0.00001 0.03630 D8 -3.13272 0.00000 0.00000 -0.00006 -0.00006 -3.13279 D9 -3.11210 0.00000 0.00000 0.00001 0.00001 -3.11209 D10 0.00206 0.00000 0.00000 -0.00005 -0.00005 0.00201 D11 -0.87277 0.00000 0.00000 -0.00005 -0.00005 -0.87282 D12 2.27996 0.00000 0.00000 -0.00015 -0.00015 2.27981 D13 -3.12031 0.00000 0.00000 -0.00009 -0.00009 -3.12040 D14 0.03241 0.00000 0.00000 -0.00019 -0.00019 0.03223 D15 1.07974 0.00000 0.00000 -0.00006 -0.00006 1.07968 D16 -2.05072 0.00000 0.00000 -0.00016 -0.00016 -2.05088 D17 0.93816 0.00000 0.00000 -0.00009 -0.00009 0.93807 D18 2.94218 0.00000 0.00000 0.00007 0.00007 2.94225 D19 -1.08093 0.00000 0.00000 -0.00009 -0.00009 -1.08102 D20 0.92309 0.00000 0.00000 0.00008 0.00008 0.92316 D21 3.08441 0.00000 0.00000 -0.00005 -0.00005 3.08435 D22 -1.19476 0.00000 0.00000 0.00012 0.00012 -1.19465 D23 -0.00240 0.00000 0.00000 0.00014 0.00014 -0.00227 D24 -3.14089 0.00000 0.00000 0.00019 0.00019 -3.14070 D25 3.12773 0.00000 0.00000 0.00024 0.00024 3.12797 D26 -0.01075 0.00000 0.00000 0.00029 0.00029 -0.01046 D27 3.11991 0.00000 0.00000 0.00005 0.00005 3.11996 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -0.00911 0.00000 0.00000 -0.00006 -0.00006 -0.00917 D30 -3.13166 0.00000 0.00000 -0.00011 -0.00011 -3.13177 D31 0.88006 0.00000 0.00000 -0.00015 -0.00015 0.87990 D32 -3.14044 0.00000 0.00000 -0.00005 -0.00005 -3.14049 D33 -1.13994 0.00000 0.00000 -0.00010 -0.00010 -1.14004 D34 -2.26452 0.00000 0.00000 -0.00020 -0.00020 -2.26472 D35 -0.00183 0.00000 0.00000 -0.00009 -0.00009 -0.00193 D36 1.99867 0.00000 0.00000 -0.00015 -0.00015 1.99852 D37 0.00169 0.00000 0.00000 0.00010 0.00010 0.00180 D38 3.13004 0.00000 0.00000 0.00002 0.00002 3.13007 D39 -3.13651 0.00000 0.00000 0.00016 0.00016 -3.13635 D40 -0.00816 0.00000 0.00000 0.00008 0.00008 -0.00808 D41 -0.92829 0.00000 0.00000 0.00007 0.00007 -0.92822 D42 2.23869 0.00000 0.00000 0.00012 0.00012 2.23882 D43 3.09593 0.00000 0.00000 -0.00003 -0.00003 3.09590 D44 -0.02028 0.00000 0.00000 0.00002 0.00002 -0.02025 D45 1.10932 0.00000 0.00000 0.00003 0.00003 1.10935 D46 -2.00688 0.00000 0.00000 0.00008 0.00008 -2.00680 D47 0.99934 0.00000 0.00000 -0.00008 -0.00008 0.99926 D48 -1.04267 0.00000 0.00000 -0.00012 -0.00012 -1.04280 D49 3.12253 0.00000 0.00000 -0.00011 -0.00011 3.12242 D50 0.06203 0.00000 0.00000 0.00015 0.00015 0.06218 D51 -1.88207 0.00001 0.00000 0.00024 0.00024 -1.88183 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000530 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-7.390952D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,7) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,13) 1.8791 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,9) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R10 R(4,10) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5145 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1084 -DE/DX = 0.0 ! ! R13 R(5,14) 1.444 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0795 -DE/DX = 0.0 ! ! R15 R(9,18) 1.0807 -DE/DX = 0.0 ! ! R16 R(9,19) 1.0799 -DE/DX = 0.0 ! ! R17 R(10,16) 1.082 -DE/DX = 0.0 ! ! R18 R(10,17) 1.0811 -DE/DX = 0.0 ! ! R19 R(13,14) 1.7022 -DE/DX = 0.0 ! ! R20 R(13,15) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1033 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6726 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.2231 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1547 -DE/DX = 0.0 ! ! A5 A(1,2,8) 113.9799 -DE/DX = 0.0 ! ! A6 A(1,2,13) 104.822 -DE/DX = 0.0 ! ! A7 A(3,2,8) 113.0138 -DE/DX = 0.0 ! ! A8 A(3,2,13) 104.0188 -DE/DX = 0.0 ! ! A9 A(8,2,13) 110.0632 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3586 -DE/DX = 0.0 ! ! A11 A(2,3,9) 122.6044 -DE/DX = 0.0 ! ! A12 A(4,3,9) 125.0336 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3607 -DE/DX = 0.0 ! ! A14 A(3,4,10) 125.5855 -DE/DX = 0.0 ! ! A15 A(5,4,10) 122.0535 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7476 -DE/DX = 0.0 ! ! A17 A(4,5,11) 114.3285 -DE/DX = 0.0 ! ! A18 A(4,5,14) 108.3675 -DE/DX = 0.0 ! ! A19 A(6,5,11) 114.714 -DE/DX = 0.0 ! ! A20 A(6,5,14) 106.7967 -DE/DX = 0.0 ! ! A21 A(11,5,14) 103.3239 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9744 -DE/DX = 0.0 ! ! A23 A(1,6,12) 125.9837 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.0238 -DE/DX = 0.0 ! ! A25 A(3,9,18) 123.4198 -DE/DX = 0.0 ! ! A26 A(3,9,19) 123.6087 -DE/DX = 0.0 ! ! A27 A(18,9,19) 112.9636 -DE/DX = 0.0 ! ! A28 A(4,10,16) 123.3897 -DE/DX = 0.0 ! ! A29 A(4,10,17) 123.5601 -DE/DX = 0.0 ! ! A30 A(16,10,17) 113.0464 -DE/DX = 0.0 ! ! A31 A(2,13,14) 96.9288 -DE/DX = 0.0 ! ! A32 A(2,13,15) 107.0712 -DE/DX = 0.0 ! ! A33 A(14,13,15) 111.2817 -DE/DX = 0.0 ! ! A34 A(5,14,13) 116.5649 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.7314 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.9784 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -60.6176 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -128.9054 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.6584 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 119.7456 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -179.4919 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -178.3099 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.118 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -50.0059 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 130.6321 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -178.7808 -DE/DX = 0.0 ! ! D14 D(8,2,3,9) 1.8572 -DE/DX = 0.0 ! ! D15 D(13,2,3,4) 61.8645 -DE/DX = 0.0 ! ! D16 D(13,2,3,9) -117.4975 -DE/DX = 0.0 ! ! D17 D(1,2,13,14) 53.7527 -DE/DX = 0.0 ! ! D18 D(1,2,13,15) 168.5742 -DE/DX = 0.0 ! ! D19 D(3,2,13,14) -61.9326 -DE/DX = 0.0 ! ! D20 D(3,2,13,15) 52.889 -DE/DX = 0.0 ! ! D21 D(8,2,13,14) 176.7235 -DE/DX = 0.0 ! ! D22 D(8,2,13,15) -68.4549 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.1377 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) -179.9596 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 179.2059 -DE/DX = 0.0 ! ! D26 D(9,3,4,10) -0.616 -DE/DX = 0.0 ! ! D27 D(2,3,9,18) 178.7576 -DE/DX = 0.0 ! ! D28 D(2,3,9,19) -0.1517 -DE/DX = 0.0 ! ! D29 D(4,3,9,18) -0.5217 -DE/DX = 0.0 ! ! D30 D(4,3,9,19) -179.431 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 50.4234 -DE/DX = 0.0 ! ! D32 D(3,4,5,11) -179.9341 -DE/DX = 0.0 ! ! D33 D(3,4,5,14) -65.3136 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) -129.7475 -DE/DX = 0.0 ! ! D35 D(10,4,5,11) -0.105 -DE/DX = 0.0 ! ! D36 D(10,4,5,14) 114.5155 -DE/DX = 0.0 ! ! D37 D(3,4,10,16) 0.097 -DE/DX = 0.0 ! ! D38 D(3,4,10,17) 179.3383 -DE/DX = 0.0 ! ! D39 D(5,4,10,16) -179.7086 -DE/DX = 0.0 ! ! D40 D(5,4,10,17) -0.4674 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -53.1872 -DE/DX = 0.0 ! ! D42 D(4,5,6,12) 128.2676 -DE/DX = 0.0 ! ! D43 D(11,5,6,1) 177.3834 -DE/DX = 0.0 ! ! D44 D(11,5,6,12) -1.1618 -DE/DX = 0.0 ! ! D45 D(14,5,6,1) 63.5596 -DE/DX = 0.0 ! ! D46 D(14,5,6,12) -114.9856 -DE/DX = 0.0 ! ! D47 D(4,5,14,13) 57.258 -DE/DX = 0.0 ! ! D48 D(6,5,14,13) -59.7406 -DE/DX = 0.0 ! ! D49 D(11,5,14,13) 178.9076 -DE/DX = 0.0 ! ! D50 D(2,13,14,5) 3.554 -DE/DX = 0.0 ! ! 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DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 18 16:46:46 2017.