Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5204. 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 03-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\E ndo\Endo product minimum.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 -2.81815 -1.0704 0.06502 C -1.58654 -1.39138 0.63634 C -0.53593 -0.45922 0.62347 C -0.7284 0.80046 0.02488 C -1.96884 1.10953 -0.55388 C -3.01075 0.18156 -0.53051 H 0.88936 -1.87936 1.4229 H -3.62904 -1.79734 0.07709 H -1.43719 -2.37042 1.08781 C 0.78837 -0.80241 1.20213 C 0.35748 1.83613 0.0014 H -2.12055 2.07816 -1.02913 H -3.97011 0.42844 -0.98136 H 0.32941 2.45978 0.9208 S 2.08519 -0.29073 0.0074 O 1.70109 1.33575 -0.0429 O 1.80769 -0.97982 -1.24801 H 0.28725 2.49361 -0.89098 H 0.96153 -0.27101 2.15655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,8) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4046 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,10) 1.4854 estimate D2E/DX2 ! ! R8 R(4,5) 1.4033 estimate D2E/DX2 ! ! R9 R(4,11) 1.5008 estimate D2E/DX2 ! ! R10 R(5,6) 1.3954 estimate D2E/DX2 ! ! R11 R(5,12) 1.0896 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.104 estimate D2E/DX2 ! ! R14 R(10,15) 1.836 estimate D2E/DX2 ! ! R15 R(10,19) 1.106 estimate D2E/DX2 ! ! R16 R(11,14) 1.1113 estimate D2E/DX2 ! ! R17 R(11,16) 1.4344 estimate D2E/DX2 ! ! R18 R(11,18) 1.1107 estimate D2E/DX2 ! ! R19 R(15,16) 1.672 estimate D2E/DX2 ! ! R20 R(15,17) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0994 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9471 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9525 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2576 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8649 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.8762 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6981 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.661 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.6197 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5556 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.6803 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.7602 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4402 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.92 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.6392 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9468 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0279 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0238 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.6344 estimate D2E/DX2 ! ! A20 A(3,10,15) 108.1694 estimate D2E/DX2 ! ! A21 A(3,10,19) 111.3924 estimate D2E/DX2 ! ! A22 A(7,10,15) 109.7173 estimate D2E/DX2 ! ! A23 A(7,10,19) 106.3684 estimate D2E/DX2 ! ! A24 A(15,10,19) 108.4841 estimate D2E/DX2 ! ! A25 A(4,11,14) 110.8578 estimate D2E/DX2 ! ! A26 A(4,11,16) 115.944 estimate D2E/DX2 ! ! A27 A(4,11,18) 112.0451 estimate D2E/DX2 ! ! A28 A(14,11,16) 104.1798 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.3239 estimate D2E/DX2 ! ! A30 A(16,11,18) 103.9409 estimate D2E/DX2 ! ! A31 A(10,15,16) 97.3781 estimate D2E/DX2 ! ! A32 A(10,15,17) 107.0977 estimate D2E/DX2 ! ! A33 A(16,15,17) 112.9512 estimate D2E/DX2 ! ! A34 A(11,16,15) 123.6137 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.3193 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.267 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9495 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.3632 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.061 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.6194 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.5691 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0108 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.3125 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -178.6286 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.2737 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 0.9577 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0716 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.2088 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 178.2621 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -2.4575 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 11.8332 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 133.2701 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -107.5905 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -166.4842 estimate D2E/DX2 ! ! D21 D(4,3,10,15) -45.0473 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 74.0921 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.4523 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.277 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -178.8492 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 1.4215 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -87.609 estimate D2E/DX2 ! ! D28 D(3,4,11,16) 30.874 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 149.9564 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 91.677 estimate D2E/DX2 ! ! D31 D(5,4,11,16) -149.84 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -30.7576 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.4485 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.9931 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.2815 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.2768 estimate D2E/DX2 ! ! D37 D(3,10,15,16) 59.2814 estimate D2E/DX2 ! ! D38 D(3,10,15,17) -57.5401 estimate D2E/DX2 ! ! D39 D(7,10,15,16) -177.4959 estimate D2E/DX2 ! ! D40 D(7,10,15,17) 65.6825 estimate D2E/DX2 ! ! D41 D(19,10,15,16) -61.6817 estimate D2E/DX2 ! ! D42 D(19,10,15,17) -178.5033 estimate D2E/DX2 ! ! D43 D(4,11,16,15) -3.113 estimate D2E/DX2 ! ! D44 D(14,11,16,15) 118.9819 estimate D2E/DX2 ! ! D45 D(18,11,16,15) -126.5376 estimate D2E/DX2 ! ! D46 D(10,15,16,11) -37.4609 estimate D2E/DX2 ! ! D47 D(17,15,16,11) 74.6733 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.818149 -1.070404 0.065015 2 6 0 -1.586536 -1.391376 0.636338 3 6 0 -0.535930 -0.459215 0.623468 4 6 0 -0.728404 0.800456 0.024881 5 6 0 -1.968838 1.109527 -0.553880 6 6 0 -3.010750 0.181559 -0.530509 7 1 0 0.889357 -1.879359 1.422897 8 1 0 -3.629043 -1.797336 0.077094 9 1 0 -1.437186 -2.370419 1.087811 10 6 0 0.788366 -0.802406 1.202134 11 6 0 0.357482 1.836127 0.001402 12 1 0 -2.120548 2.078155 -1.029131 13 1 0 -3.970105 0.428437 -0.981359 14 1 0 0.329414 2.459775 0.920796 15 16 0 2.085190 -0.290727 0.007395 16 8 0 1.701091 1.335749 -0.042898 17 8 0 1.807686 -0.979816 -1.248007 18 1 0 0.287247 2.493614 -0.890975 19 1 0 0.961533 -0.271013 2.156548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395100 0.000000 3 C 2.427745 1.404586 0.000000 4 C 2.805131 2.431953 1.407879 0.000000 5 C 2.420012 2.795942 2.429058 1.403270 0.000000 6 C 1.399698 2.421578 2.804815 2.429114 1.395440 7 H 4.030366 2.643265 2.165026 3.428266 4.583707 8 H 1.089094 2.156245 3.414153 3.894221 3.406503 9 H 2.154811 1.088420 2.163464 3.418573 3.884305 10 C 3.791017 2.511408 1.485394 2.501136 3.786984 11 C 4.305415 3.820880 2.540422 1.500771 2.499610 12 H 3.405470 3.885434 3.417652 2.163682 1.089550 13 H 2.160654 3.407354 3.893193 3.414607 2.156778 14 H 4.806420 4.310817 3.059040 2.162171 3.046277 15 S 4.965274 3.884401 2.697815 3.017830 4.325608 16 O 5.121010 4.325166 2.944521 2.488690 3.712231 17 O 4.809426 3.903957 3.044007 3.349831 4.371419 18 H 4.822823 4.575685 3.419116 2.176493 2.668192 19 H 4.393123 3.171578 2.151313 2.923686 4.223670 6 7 8 9 10 6 C 0.000000 7 H 4.824315 0.000000 8 H 2.160438 4.715279 0.000000 9 H 3.407001 2.401297 2.480768 0.000000 10 C 4.289933 1.103976 4.665737 2.724852 0.000000 11 C 3.790186 4.013524 5.394457 4.700654 2.930746 12 H 2.153639 5.543815 4.303338 4.973755 4.662398 13 H 1.088383 5.892431 2.488114 4.304734 5.378258 14 H 4.295725 4.403831 5.874028 5.145828 3.306299 15 S 5.145969 2.440781 5.909923 4.230786 1.836020 16 O 4.875589 3.625519 6.183927 4.986278 2.637210 17 O 5.008086 2.964158 5.655285 4.233086 2.659639 18 H 4.043800 4.983917 5.889545 5.527032 3.936493 19 H 4.817066 1.769246 5.265660 3.362076 1.106016 11 12 13 14 15 11 C 0.000000 12 H 2.694663 0.000000 13 H 4.655687 2.478853 0.000000 14 H 1.111310 3.154388 5.121561 0.000000 15 S 2.740168 4.937025 6.177494 3.388556 0.000000 16 O 1.434443 4.016061 5.819483 2.018326 1.671971 17 O 3.404945 4.982983 5.952911 4.326636 1.458728 18 H 1.110657 2.447278 4.732671 1.812578 3.433981 19 H 3.074015 5.016609 5.886998 3.063309 2.425253 16 17 18 19 16 O 0.000000 17 O 2.612564 0.000000 18 H 2.014656 3.808402 0.000000 19 H 2.822444 3.579018 4.169559 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 2.823643 -0.914026 0.155628 2 6 0 1.609183 -1.421633 -0.306677 3 6 0 0.509699 -0.567447 -0.492055 4 6 0 0.635823 0.804615 -0.202812 5 6 0 1.859762 1.302833 0.269330 6 6 0 2.950300 0.449847 0.443664 7 1 0 -0.839450 -2.205720 -0.920072 8 1 0 3.672658 -1.581057 0.298339 9 1 0 1.511450 -2.484840 -0.518097 10 6 0 -0.796131 -1.103144 -0.954907 11 6 0 -0.504456 1.759992 -0.401142 12 1 0 1.960499 2.361532 0.506246 13 1 0 3.896484 0.843536 0.810160 14 1 0 -0.513480 2.155172 -1.439776 15 16 0 -2.114482 -0.397467 0.110429 16 8 0 -1.818834 1.214365 -0.221347 17 8 0 -1.795593 -0.762825 1.486187 18 1 0 -0.466737 2.608439 0.314590 19 1 0 -1.001224 -0.816119 -2.003155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9722955 0.7880886 0.6593240 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 344.5147361447 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) = -0.772104095552E-01 A.U. after 22 cycles NFock= 21 Conv=0.47D-08 -V/T= 0.9978 ********************************************************************** 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 -- -1.16061 -1.10338 -1.06660 -0.99938 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86485 -0.80821 -0.78448 -0.70460 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60550 -0.57989 -0.56729 Alpha occ. eigenvalues -- -0.54735 -0.52822 -0.52638 -0.51489 -0.49034 Alpha occ. eigenvalues -- -0.47701 -0.46811 -0.44766 -0.43997 -0.40670 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35156 -0.32351 Alpha virt. eigenvalues -- 0.00064 0.00461 0.01189 0.03005 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11515 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18104 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21652 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23755 0.24177 0.27439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111172 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194255 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899497 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111293 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125241 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164427 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 0.810780 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854430 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846209 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609076 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010975 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850092 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860716 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.777239 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.585869 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.675174 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853562 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 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.807107 Mulliken charges: 1 1 C -0.111172 2 C -0.194255 3 C 0.100503 4 C -0.111293 5 C -0.125241 6 C -0.164427 7 H 0.189220 8 H 0.145570 9 H 0.153791 10 C -0.609076 11 C -0.010975 12 H 0.147115 13 H 0.149908 14 H 0.139284 15 S 1.222761 16 O -0.585869 17 O -0.675174 18 H 0.146438 19 H 0.192893 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034398 2 C -0.040464 3 C 0.100503 4 C -0.111293 5 C 0.021874 6 C -0.014519 10 C -0.226963 11 C 0.274746 15 S 1.222761 16 O -0.585869 17 O -0.675174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6190 Y= 0.1583 Z= -3.7726 Tot= 3.8264 N-N= 3.445147361447D+02 E-N=-6.173515140518D+02 KE=-3.445373521696D+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 -0.000058936 0.000034110 0.000098626 2 6 -0.000042047 0.000026497 0.000033291 3 6 -0.000020263 -0.000042653 -0.000045524 4 6 0.000026323 -0.000000856 -0.000069948 5 6 -0.000027535 -0.000037623 -0.000018125 6 6 -0.000034086 0.000034455 0.000064045 7 1 -0.000001942 0.000006230 -0.000017926 8 1 0.000002575 0.000013812 0.000014295 9 1 -0.000003347 0.000005426 0.000004354 10 6 -0.000014302 -0.000083504 -0.000065799 11 6 0.000135076 0.000024902 -0.000183959 12 1 -0.000001898 -0.000006019 -0.000002560 13 1 0.000000978 0.000004907 0.000010977 14 1 0.000021274 -0.000099831 -0.000211738 15 16 0.000073653 -0.000019610 0.000052320 16 8 -0.000217799 0.000118294 0.000248206 17 8 0.000108637 0.000197704 -0.000022555 18 1 0.000058494 -0.000154042 0.000127870 19 1 -0.000004853 -0.000022198 -0.000015851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248206 RMS 0.000082133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262254 RMS 0.000093484 Search for a local minimum. Step number 1 out of a maximum of 111 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 --- 0.01076 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04492 0.05770 0.06619 0.07164 Eigenvalues --- 0.08011 0.09315 0.10239 0.12345 0.12453 Eigenvalues --- 0.15146 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21050 0.21781 0.22000 0.22649 0.23133 Eigenvalues --- 0.24053 0.24654 0.31305 0.32462 0.32531 Eigenvalues --- 0.33025 0.33108 0.33246 0.34865 0.34918 Eigenvalues --- 0.34996 0.35000 0.37455 0.39570 0.40418 Eigenvalues --- 0.41478 0.44352 0.45262 0.45801 0.46253 Eigenvalues --- 0.92146 RFO step: Lambda=-2.12380420D-05 EMin= 1.07615693D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00687510 RMS(Int)= 0.00002366 Iteration 2 RMS(Cart)= 0.00002875 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63636 0.00001 0.00000 -0.00002 -0.00002 2.63634 R2 2.64505 0.00000 0.00000 -0.00011 -0.00011 2.64494 R3 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R4 2.65428 0.00003 0.00000 0.00012 0.00012 2.65440 R5 2.05682 0.00000 0.00000 -0.00001 -0.00001 2.05681 R6 2.66051 -0.00002 0.00000 0.00021 0.00021 2.66072 R7 2.80699 0.00007 0.00000 0.00039 0.00039 2.80738 R8 2.65180 0.00003 0.00000 0.00012 0.00012 2.65191 R9 2.83605 0.00001 0.00000 0.00005 0.00005 2.83610 R10 2.63700 0.00000 0.00000 -0.00006 -0.00006 2.63694 R11 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R12 2.05674 0.00000 0.00000 -0.00001 -0.00001 2.05673 R13 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 R14 3.46957 0.00010 0.00000 0.00050 0.00050 3.47008 R15 2.09007 -0.00003 0.00000 -0.00008 -0.00008 2.08999 R16 2.10007 -0.00023 0.00000 -0.00071 -0.00071 2.09936 R17 2.71070 -0.00023 0.00000 -0.00075 -0.00075 2.70995 R18 2.09884 -0.00020 0.00000 -0.00061 -0.00061 2.09823 R19 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R20 2.75660 -0.00009 0.00000 -0.00010 -0.00010 2.75649 A1 2.09613 0.00000 0.00000 -0.00009 -0.00009 2.09604 A2 2.09347 0.00000 0.00000 0.00005 0.00005 2.09352 A3 2.09357 0.00000 0.00000 0.00004 0.00004 2.09361 A4 2.09889 0.00001 0.00000 0.00031 0.00031 2.09920 A5 2.09204 -0.00001 0.00000 -0.00015 -0.00015 2.09189 A6 2.09223 0.00000 0.00000 -0.00014 -0.00014 2.09209 A7 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A8 2.10593 0.00008 0.00000 -0.00063 -0.00063 2.10530 A9 2.08776 -0.00007 0.00000 0.00100 0.00099 2.08875 A10 2.08664 0.00000 0.00000 -0.00016 -0.00016 2.08648 A11 2.12372 -0.00007 0.00000 0.00071 0.00070 2.12443 A12 2.07276 0.00007 0.00000 -0.00060 -0.00060 2.07215 A13 2.10208 0.00001 0.00000 0.00028 0.00028 2.10236 A14 2.09300 0.00000 0.00000 -0.00011 -0.00011 2.09289 A15 2.08810 -0.00001 0.00000 -0.00016 -0.00016 2.08794 A16 2.09347 -0.00001 0.00000 -0.00011 -0.00011 2.09336 A17 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A18 2.09481 0.00000 0.00000 0.00005 0.00005 2.09486 A19 1.96584 -0.00005 0.00000 -0.00012 -0.00012 1.96572 A20 1.88791 0.00022 0.00000 0.00290 0.00290 1.89081 A21 1.94416 -0.00007 0.00000 -0.00113 -0.00112 1.94304 A22 1.91493 0.00005 0.00000 0.00035 0.00036 1.91528 A23 1.85648 0.00003 0.00000 -0.00052 -0.00052 1.85596 A24 1.89340 -0.00018 0.00000 -0.00164 -0.00163 1.89177 A25 1.93483 -0.00010 0.00000 -0.00091 -0.00090 1.93393 A26 2.02360 0.00023 0.00000 0.00175 0.00174 2.02535 A27 1.95556 0.00004 0.00000 0.00049 0.00049 1.95604 A28 1.81828 -0.00017 0.00000 -0.00132 -0.00131 1.81697 A29 1.90806 0.00001 0.00000 -0.00019 -0.00019 1.90787 A30 1.81411 -0.00003 0.00000 0.00006 0.00007 1.81418 A31 1.69957 -0.00009 0.00000 0.00057 0.00056 1.70013 A32 1.86921 0.00026 0.00000 0.00175 0.00175 1.87095 A33 1.97137 -0.00016 0.00000 -0.00118 -0.00118 1.97019 A34 2.15747 0.00002 0.00000 0.00045 0.00044 2.15791 D1 0.00557 0.00007 0.00000 0.00245 0.00246 0.00803 D2 -3.12880 0.00000 0.00000 -0.00069 -0.00069 -3.12949 D3 3.14071 0.00005 0.00000 0.00207 0.00207 -3.14040 D4 0.00634 -0.00002 0.00000 -0.00107 -0.00107 0.00527 D5 0.00107 -0.00002 0.00000 -0.00083 -0.00083 0.00024 D6 3.13495 -0.00002 0.00000 -0.00033 -0.00033 3.13462 D7 -3.13407 0.00000 0.00000 -0.00045 -0.00045 -3.13452 D8 -0.00019 0.00000 0.00000 0.00005 0.00005 -0.00013 D9 -0.00546 -0.00004 0.00000 -0.00136 -0.00136 -0.00681 D10 -3.11766 -0.00008 0.00000 -0.00619 -0.00618 -3.12384 D11 3.12892 0.00002 0.00000 0.00178 0.00178 3.13070 D12 0.01671 -0.00002 0.00000 -0.00304 -0.00304 0.01367 D13 -0.00125 -0.00003 0.00000 -0.00134 -0.00134 -0.00259 D14 3.12778 -0.00008 0.00000 -0.00622 -0.00622 3.12157 D15 3.11126 0.00001 0.00000 0.00341 0.00341 3.11467 D16 -0.04289 -0.00004 0.00000 -0.00147 -0.00146 -0.04436 D17 0.20653 0.00006 0.00000 0.00927 0.00927 0.21580 D18 2.32600 0.00024 0.00000 0.01164 0.01165 2.33765 D19 -1.87781 0.00011 0.00000 0.01080 0.01080 -1.86701 D20 -2.90570 0.00002 0.00000 0.00447 0.00447 -2.90123 D21 -0.78622 0.00020 0.00000 0.00684 0.00684 -0.77938 D22 1.29315 0.00007 0.00000 0.00600 0.00600 1.29915 D23 0.00789 0.00008 0.00000 0.00297 0.00298 0.01087 D24 -3.12897 0.00000 0.00000 -0.00065 -0.00065 -3.12963 D25 -3.12151 0.00013 0.00000 0.00770 0.00769 -3.11381 D26 0.02481 0.00005 0.00000 0.00407 0.00407 0.02888 D27 -1.52906 -0.00003 0.00000 -0.00559 -0.00559 -1.53465 D28 0.53885 -0.00017 0.00000 -0.00678 -0.00678 0.53207 D29 2.61723 -0.00001 0.00000 -0.00503 -0.00503 2.61220 D30 1.60007 -0.00009 0.00000 -0.01042 -0.01042 1.58964 D31 -2.61520 -0.00022 0.00000 -0.01161 -0.01162 -2.62682 D32 -0.53682 -0.00006 0.00000 -0.00986 -0.00986 -0.54668 D33 -0.00783 -0.00005 0.00000 -0.00190 -0.00190 -0.00973 D34 3.14147 -0.00006 0.00000 -0.00240 -0.00240 3.13907 D35 3.12905 0.00002 0.00000 0.00172 0.00172 3.13077 D36 -0.00483 0.00002 0.00000 0.00122 0.00122 -0.00361 D37 1.03466 -0.00014 0.00000 -0.00478 -0.00479 1.02987 D38 -1.00427 -0.00001 0.00000 -0.00426 -0.00426 -1.00852 D39 -3.09789 -0.00003 0.00000 -0.00284 -0.00284 -3.10073 D40 1.14638 0.00010 0.00000 -0.00231 -0.00231 1.14407 D41 -1.07655 -0.00007 0.00000 -0.00418 -0.00418 -1.08073 D42 -3.11547 0.00006 0.00000 -0.00365 -0.00365 -3.11912 D43 -0.05433 0.00021 0.00000 0.00857 0.00857 -0.04576 D44 2.07663 0.00010 0.00000 0.00752 0.00752 2.08414 D45 -2.20850 0.00004 0.00000 0.00682 0.00682 -2.20168 D46 -0.65382 -0.00001 0.00000 -0.00279 -0.00279 -0.65660 D47 1.30330 0.00019 0.00000 -0.00090 -0.00090 1.30240 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.035961 0.001800 NO RMS Displacement 0.006874 0.001200 NO Predicted change in Energy=-1.065146D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821301 -1.068506 0.069263 2 6 0 -1.587884 -1.391848 0.635314 3 6 0 -0.535388 -0.461792 0.618537 4 6 0 -0.727552 0.797920 0.019672 5 6 0 -1.968931 1.108054 -0.556642 6 6 0 -3.013130 0.182869 -0.527608 7 1 0 0.889591 -1.883834 1.415380 8 1 0 -3.634050 -1.793241 0.086206 9 1 0 -1.439457 -2.370271 1.088420 10 6 0 0.788082 -0.806059 1.198987 11 6 0 0.356904 1.835176 -0.001666 12 1 0 -2.120664 2.076847 -1.031535 13 1 0 -3.973768 0.431628 -0.974661 14 1 0 0.321694 2.461805 0.914994 15 16 0 2.091301 -0.285933 0.014488 16 8 0 1.702038 1.339167 -0.034454 17 8 0 1.826716 -0.970781 -1.245951 18 1 0 0.291052 2.489336 -0.896420 19 1 0 0.956625 -0.279211 2.156696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395091 0.000000 3 C 2.428004 1.404648 0.000000 4 C 2.805315 2.431928 1.407992 0.000000 5 C 2.419856 2.795615 2.429096 1.403333 0.000000 6 C 1.399640 2.421455 2.805075 2.429335 1.395407 7 H 4.030820 2.643565 2.165116 3.428551 4.583821 8 H 1.089077 2.156253 3.414358 3.894390 3.406374 9 H 2.154707 1.088415 2.163429 3.418547 3.883982 10 C 3.791147 2.511193 1.485602 2.502135 3.787768 11 C 4.305507 3.821208 2.541043 1.500800 2.499243 12 H 3.405275 3.885111 3.417678 2.163666 1.089544 13 H 2.160639 3.407275 3.893448 3.414789 2.156771 14 H 4.801747 4.309913 3.061028 2.161257 3.040612 15 S 4.974845 3.891642 2.700981 3.020050 4.330690 16 O 5.125255 4.327889 2.945492 2.489736 3.715119 17 O 4.831501 3.921218 3.052035 3.354757 4.382196 18 H 4.824679 4.576046 3.418662 2.176618 2.670377 19 H 4.387834 3.166558 2.150667 2.926352 4.224403 6 7 8 9 10 6 C 0.000000 7 H 4.824696 0.000000 8 H 2.160398 4.715744 0.000000 9 H 3.406834 2.401664 2.480652 0.000000 10 C 4.290492 1.103960 4.665625 2.724136 0.000000 11 C 3.789969 4.015322 5.394520 4.701169 2.933190 12 H 2.153507 5.544008 4.303169 4.973440 4.663387 13 H 1.088376 5.892870 2.488150 4.304610 5.378832 14 H 4.289022 4.411062 5.868579 5.145939 3.313172 15 S 5.154499 2.441290 5.920876 4.238402 1.836287 16 O 4.879861 3.626269 6.188730 4.988965 2.637933 17 O 5.027030 2.965561 5.680761 4.251558 2.661506 18 H 4.046410 4.982698 5.891727 5.527208 3.936673 19 H 4.814349 1.768858 5.258661 3.354841 1.105976 11 12 13 14 15 11 C 0.000000 12 H 2.693952 0.000000 13 H 4.655254 2.478705 0.000000 14 H 1.110932 3.146789 5.113063 0.000000 15 S 2.739981 4.941411 6.186952 3.390057 0.000000 16 O 1.434045 4.018879 5.824293 2.016710 1.671787 17 O 3.403231 4.991575 5.973773 4.326363 1.458673 18 H 1.110335 2.450464 4.735924 1.811882 3.431146 19 H 3.080393 5.018518 5.883830 3.075407 2.424168 16 17 18 19 16 O 0.000000 17 O 2.611346 0.000000 18 H 2.014138 3.801690 0.000000 19 H 2.824168 3.579571 4.174847 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 2.829253 -0.912807 0.154382 2 6 0 1.613191 -1.423021 -0.300759 3 6 0 0.511714 -0.570795 -0.483774 4 6 0 0.637243 0.802102 -0.197703 5 6 0 1.862012 1.302299 0.270363 6 6 0 2.954893 0.451512 0.440460 7 1 0 -0.836686 -2.211677 -0.904548 8 1 0 3.680167 -1.578181 0.293351 9 1 0 1.516564 -2.486505 -0.511263 10 6 0 -0.793181 -1.109375 -0.946584 11 6 0 -0.501963 1.757822 -0.400708 12 1 0 1.962543 2.361687 0.504240 13 1 0 3.902205 0.847348 0.801677 14 1 0 -0.504265 2.154316 -1.438474 15 16 0 -2.118420 -0.395883 0.105377 16 8 0 -1.817985 1.213806 -0.231536 17 8 0 -1.812341 -0.753116 1.486111 18 1 0 -0.468524 2.605154 0.316059 19 1 0 -0.993653 -0.829952 -1.997734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9769206 0.7855997 0.6573591 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 344.4154831090 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Endo\Endo product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001474 0.000728 0.000226 Ang= 0.19 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) = -0.772265450611E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9978 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 0.000002409 -0.000041193 -0.000032827 2 6 -0.000027349 0.000082655 0.000169269 3 6 0.000059701 0.000052566 -0.000008990 4 6 0.000050067 -0.000150424 0.000101515 5 6 -0.000023342 0.000087479 0.000163784 6 6 -0.000006286 0.000004332 -0.000017814 7 1 0.000010448 -0.000004171 -0.000103332 8 1 -0.000001900 0.000008163 0.000021044 9 1 0.000019873 -0.000027856 -0.000050204 10 6 -0.000011984 0.000057270 -0.000309636 11 6 0.000099746 -0.000058618 -0.000287226 12 1 0.000027852 -0.000022163 -0.000076299 13 1 0.000002594 0.000002633 -0.000003954 14 1 -0.000040131 0.000079576 0.000000122 15 16 -0.000024298 -0.000133692 0.000082686 16 8 -0.000088535 0.000007446 0.000295423 17 8 -0.000010192 0.000130019 0.000042737 18 1 -0.000031778 -0.000086584 -0.000048022 19 1 -0.000006894 0.000012561 0.000061724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309636 RMS 0.000093249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177765 RMS 0.000056913 Search for a local minimum. Step number 2 out of a maximum of 111 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= -1.61D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-02 DXNew= 5.0454D-01 1.1231D-01 Trust test= 1.51D+00 RLast= 3.74D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00374 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05850 0.06598 0.07169 Eigenvalues --- 0.07738 0.09340 0.10253 0.12377 0.12479 Eigenvalues --- 0.15036 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21108 0.21692 0.22000 0.22644 0.23618 Eigenvalues --- 0.24407 0.24777 0.31305 0.32504 0.32657 Eigenvalues --- 0.33033 0.33245 0.34528 0.34875 0.34918 Eigenvalues --- 0.34999 0.35003 0.37599 0.39527 0.40648 Eigenvalues --- 0.41477 0.44349 0.45287 0.45804 0.46260 Eigenvalues --- 0.92106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.43265215D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08448 -1.08448 Iteration 1 RMS(Cart)= 0.01382870 RMS(Int)= 0.00010876 Iteration 2 RMS(Cart)= 0.00012919 RMS(Int)= 0.00002387 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63634 0.00000 -0.00002 -0.00004 -0.00005 2.63629 R2 2.64494 0.00002 -0.00012 -0.00003 -0.00014 2.64480 R3 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R4 2.65440 -0.00002 0.00013 -0.00004 0.00008 2.65448 R5 2.05681 0.00001 -0.00001 0.00004 0.00003 2.05684 R6 2.66072 -0.00015 0.00023 -0.00030 -0.00008 2.66063 R7 2.80738 -0.00015 0.00043 -0.00068 -0.00025 2.80713 R8 2.65191 -0.00002 0.00013 -0.00004 0.00008 2.65200 R9 2.83610 -0.00003 0.00006 -0.00010 -0.00005 2.83605 R10 2.63694 0.00001 -0.00007 -0.00002 -0.00008 2.63686 R11 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05899 R12 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R13 2.08618 -0.00002 -0.00003 -0.00009 -0.00012 2.08606 R14 3.47008 -0.00018 0.00055 -0.00171 -0.00115 3.46893 R15 2.08999 0.00006 -0.00008 0.00038 0.00030 2.09029 R16 2.09936 0.00005 -0.00077 0.00040 -0.00038 2.09898 R17 2.70995 -0.00007 -0.00082 -0.00047 -0.00129 2.70866 R18 2.09823 -0.00001 -0.00066 0.00002 -0.00064 2.09759 R19 3.15922 -0.00002 -0.00038 -0.00041 -0.00077 3.15845 R20 2.75649 -0.00010 -0.00011 -0.00020 -0.00031 2.75618 A1 2.09604 -0.00002 -0.00010 -0.00020 -0.00030 2.09574 A2 2.09352 0.00001 0.00005 0.00005 0.00010 2.09362 A3 2.09361 0.00001 0.00005 0.00015 0.00019 2.09380 A4 2.09920 -0.00001 0.00033 0.00034 0.00066 2.09986 A5 2.09189 0.00000 -0.00016 -0.00017 -0.00033 2.09156 A6 2.09209 0.00000 -0.00015 -0.00018 -0.00033 2.09176 A7 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08846 A8 2.10530 -0.00001 -0.00068 -0.00152 -0.00216 2.10314 A9 2.08875 -0.00002 0.00108 0.00168 0.00268 2.09143 A10 2.08648 0.00002 -0.00017 -0.00009 -0.00025 2.08623 A11 2.12443 0.00003 0.00076 0.00184 0.00252 2.12695 A12 2.07215 -0.00005 -0.00065 -0.00175 -0.00235 2.06980 A13 2.10236 -0.00001 0.00030 0.00028 0.00057 2.10292 A14 2.09289 0.00000 -0.00012 -0.00019 -0.00031 2.09258 A15 2.08794 0.00001 -0.00017 -0.00009 -0.00026 2.08768 A16 2.09336 -0.00002 -0.00012 -0.00016 -0.00028 2.09307 A17 2.09495 0.00001 0.00008 0.00013 0.00021 2.09516 A18 2.09486 0.00000 0.00005 0.00002 0.00007 2.09493 A19 1.96572 -0.00005 -0.00013 -0.00122 -0.00133 1.96439 A20 1.89081 0.00015 0.00314 0.00351 0.00661 1.89742 A21 1.94304 -0.00004 -0.00122 -0.00053 -0.00173 1.94131 A22 1.91528 -0.00004 0.00039 -0.00144 -0.00103 1.91425 A23 1.85596 0.00005 -0.00056 0.00021 -0.00036 1.85560 A24 1.89177 -0.00007 -0.00177 -0.00066 -0.00242 1.88935 A25 1.93393 -0.00006 -0.00098 -0.00101 -0.00197 1.93196 A26 2.02535 0.00004 0.00189 0.00148 0.00327 2.02861 A27 1.95604 -0.00003 0.00053 -0.00083 -0.00028 1.95577 A28 1.81697 -0.00003 -0.00142 -0.00016 -0.00156 1.81541 A29 1.90787 0.00002 -0.00021 -0.00002 -0.00023 1.90763 A30 1.81418 0.00006 0.00007 0.00064 0.00074 1.81492 A31 1.70013 -0.00002 0.00061 0.00036 0.00090 1.70103 A32 1.87095 0.00005 0.00189 0.00050 0.00240 1.87335 A33 1.97019 -0.00011 -0.00128 -0.00199 -0.00326 1.96693 A34 2.15791 -0.00002 0.00048 0.00031 0.00068 2.15859 D1 0.00803 0.00000 0.00266 -0.00100 0.00167 0.00970 D2 -3.12949 0.00004 -0.00074 0.00319 0.00245 -3.12703 D3 -3.14040 -0.00001 0.00225 -0.00104 0.00121 -3.13919 D4 0.00527 0.00003 -0.00116 0.00315 0.00200 0.00727 D5 0.00024 -0.00001 -0.00090 -0.00055 -0.00144 -0.00121 D6 3.13462 -0.00002 -0.00035 -0.00106 -0.00142 3.13320 D7 -3.13452 0.00000 -0.00048 -0.00051 -0.00099 -3.13551 D8 -0.00013 -0.00001 0.00006 -0.00103 -0.00097 -0.00110 D9 -0.00681 0.00001 -0.00147 0.00204 0.00056 -0.00625 D10 -3.12384 0.00004 -0.00671 0.00194 -0.00475 -3.12859 D11 3.13070 -0.00003 0.00193 -0.00215 -0.00022 3.13048 D12 0.01367 0.00000 -0.00330 -0.00225 -0.00554 0.00814 D13 -0.00259 -0.00002 -0.00146 -0.00154 -0.00299 -0.00558 D14 3.12157 -0.00001 -0.00674 -0.00114 -0.00788 3.11368 D15 3.11467 -0.00004 0.00370 -0.00149 0.00222 3.11689 D16 -0.04436 -0.00003 -0.00159 -0.00109 -0.00268 -0.04703 D17 0.21580 0.00005 0.01006 0.00924 0.01930 0.23511 D18 2.33765 0.00008 0.01263 0.00907 0.02173 2.35937 D19 -1.86701 0.00005 0.01171 0.01017 0.02188 -1.84513 D20 -2.90123 0.00007 0.00485 0.00917 0.01403 -2.88720 D21 -0.77938 0.00010 0.00742 0.00900 0.01645 -0.76293 D22 1.29915 0.00008 0.00650 0.01010 0.01660 1.31575 D23 0.01087 0.00001 0.00323 0.00000 0.00324 0.01410 D24 -3.12963 0.00005 -0.00071 0.00447 0.00377 -3.12586 D25 -3.11381 0.00000 0.00834 -0.00041 0.00792 -3.10589 D26 0.02888 0.00004 0.00441 0.00406 0.00846 0.03733 D27 -1.53465 -0.00008 -0.00606 -0.01347 -0.01953 -1.55418 D28 0.53207 -0.00014 -0.00736 -0.01342 -0.02080 0.51127 D29 2.61220 -0.00005 -0.00546 -0.01214 -0.01761 2.59459 D30 1.58964 -0.00007 -0.01130 -0.01307 -0.02435 1.56529 D31 -2.62682 -0.00013 -0.01260 -0.01302 -0.02563 -2.65244 D32 -0.54668 -0.00003 -0.01070 -0.01173 -0.02244 -0.56912 D33 -0.00973 0.00000 -0.00206 0.00104 -0.00102 -0.01075 D34 3.13907 0.00001 -0.00260 0.00156 -0.00104 3.13803 D35 3.13077 -0.00004 0.00186 -0.00342 -0.00156 3.12922 D36 -0.00361 -0.00003 0.00132 -0.00290 -0.00158 -0.00519 D37 1.02987 -0.00007 -0.00519 -0.00489 -0.01011 1.01976 D38 -1.00852 0.00004 -0.00462 -0.00303 -0.00765 -1.01617 D39 -3.10073 -0.00006 -0.00308 -0.00504 -0.00813 -3.10886 D40 1.14407 0.00006 -0.00250 -0.00317 -0.00567 1.13840 D41 -1.08073 -0.00007 -0.00453 -0.00593 -0.01047 -1.09119 D42 -3.11912 0.00005 -0.00396 -0.00407 -0.00801 -3.12713 D43 -0.04576 0.00015 0.00930 0.01792 0.02722 -0.01854 D44 2.08414 0.00008 0.00815 0.01741 0.02555 2.10969 D45 -2.20168 0.00012 0.00740 0.01758 0.02498 -2.17670 D46 -0.65660 0.00000 -0.00302 -0.00870 -0.01169 -0.66829 D47 1.30240 0.00001 -0.00097 -0.00857 -0.00955 1.29285 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058118 0.001800 NO RMS Displacement 0.013824 0.001200 NO Predicted change in Energy=-1.613728D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.826341 -1.064916 0.077499 2 6 0 -1.590725 -1.391268 0.636915 3 6 0 -0.534836 -0.465152 0.613025 4 6 0 -0.726368 0.794520 0.013978 5 6 0 -1.969197 1.106574 -0.558265 6 6 0 -3.016655 0.185405 -0.521888 7 1 0 0.889167 -1.894725 1.395016 8 1 0 -3.641652 -1.786534 0.101236 9 1 0 -1.442881 -2.369817 1.089980 10 6 0 0.787525 -0.814288 1.192759 11 6 0 0.355820 1.834087 -0.008156 12 1 0 -2.119353 2.074043 -1.036406 13 1 0 -3.978464 0.436491 -0.965091 14 1 0 0.304958 2.472971 0.899018 15 16 0 2.101314 -0.277036 0.028703 16 8 0 1.703411 1.345732 -0.013702 17 8 0 1.857471 -0.949660 -1.242265 18 1 0 0.299196 2.475553 -0.912261 19 1 0 0.949487 -0.300650 2.158924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395062 0.000000 3 C 2.428476 1.404693 0.000000 4 C 2.805606 2.431632 1.407947 0.000000 5 C 2.419558 2.794801 2.428917 1.403376 0.000000 6 C 1.399567 2.421157 2.805473 2.429731 1.395366 7 H 4.028577 2.641600 2.164018 3.427719 4.581850 8 H 1.089050 2.156268 3.414716 3.894655 3.406189 9 H 2.154494 1.088431 2.163280 3.418216 3.883171 10 C 3.790336 2.509570 1.485471 2.503928 3.788841 11 C 4.305543 3.822051 2.542762 1.500773 2.497519 12 H 3.404949 3.884306 3.417430 2.163538 1.089569 13 H 2.160695 3.407114 3.893839 3.415097 2.156774 14 H 4.795474 4.312152 3.069139 2.159659 3.026961 15 S 4.990483 3.904176 2.706679 3.023944 4.339121 16 O 5.132075 4.331952 2.946496 2.491672 3.720457 17 O 4.867561 3.951758 3.065939 3.361031 4.397652 18 H 4.825300 4.574281 3.416117 2.176137 2.673017 19 H 4.378734 3.155730 2.149437 2.934055 4.228725 6 7 8 9 10 6 C 0.000000 7 H 4.822542 0.000000 8 H 2.160428 4.713162 0.000000 9 H 3.406471 2.399418 2.480409 0.000000 10 C 4.290826 1.103895 4.664150 2.721203 0.000000 11 C 3.788887 4.019626 5.394502 4.702556 2.939805 12 H 2.153331 5.542033 4.302985 4.972627 4.664930 13 H 1.088370 5.890544 2.488440 4.304400 5.379165 14 H 4.276102 4.434420 5.861363 5.152087 3.335449 15 S 5.168232 2.439883 5.938477 4.250572 1.835677 16 O 4.887090 3.626023 6.196290 4.992252 2.638197 17 O 5.056127 2.964120 5.722387 4.283519 2.663166 18 H 4.048708 4.977039 5.892609 5.524618 3.936067 19 H 4.811787 1.768692 5.245998 3.338790 1.106133 11 12 13 14 15 11 C 0.000000 12 H 2.690978 0.000000 13 H 4.653495 2.478499 0.000000 14 H 1.110732 3.127666 5.096063 0.000000 15 S 2.739516 4.947329 6.201649 3.398071 0.000000 16 O 1.433361 4.023666 5.832287 2.014795 1.671377 17 O 3.395177 5.000029 6.004696 4.325482 1.458507 18 H 1.109996 2.454792 4.739086 1.811291 3.421957 19 H 3.099319 5.026637 5.881118 3.113800 2.421798 16 17 18 19 16 O 0.000000 17 O 2.608051 0.000000 18 H 2.013883 3.777460 0.000000 19 H 2.828299 3.579627 4.190747 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 2.838618 -0.909983 0.152930 2 6 0 1.620721 -1.424842 -0.291867 3 6 0 0.515356 -0.576689 -0.470661 4 6 0 0.639340 0.797680 -0.191281 5 6 0 1.865281 1.302108 0.269247 6 6 0 2.961905 0.455334 0.434881 7 1 0 -0.830540 -2.224392 -0.866405 8 1 0 3.692472 -1.572465 0.287394 9 1 0 1.525398 -2.489514 -0.496975 10 6 0 -0.787975 -1.123056 -0.928304 11 6 0 -0.498562 1.754055 -0.398278 12 1 0 1.963625 2.362127 0.501302 13 1 0 3.910116 0.855089 0.789341 14 1 0 -0.486695 2.160354 -1.431963 15 16 0 -2.124822 -0.394179 0.097018 16 8 0 -1.817065 1.210684 -0.253982 17 8 0 -1.839126 -0.731044 1.487034 18 1 0 -0.473894 2.594393 0.326508 19 1 0 -0.981916 -0.863492 -1.985916 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9854399 0.7816228 0.6542402 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 344.2762293844 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Endo\Endo product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003188 0.001193 0.000248 Ang= 0.39 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) = -0.772496825131E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 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 0.000034713 -0.000078682 -0.000081995 2 6 -0.000043851 -0.000062319 0.000017255 3 6 0.000015442 0.000243634 -0.000054940 4 6 0.000108933 -0.000338370 0.000337513 5 6 -0.000060825 0.000117014 0.000029936 6 6 0.000019469 -0.000000203 -0.000065677 7 1 0.000041246 -0.000140417 -0.000087174 8 1 -0.000006237 0.000005925 0.000021754 9 1 -0.000009529 -0.000020413 0.000010119 10 6 0.000189431 0.000197373 -0.000252108 11 6 0.000063869 -0.000062416 -0.000390984 12 1 -0.000008398 0.000018653 -0.000010680 13 1 -0.000000887 0.000004936 0.000004325 14 1 0.000010788 0.000235144 0.000174938 15 16 -0.000102524 -0.000117612 0.000013204 16 8 0.000060806 0.000057794 0.000517799 17 8 -0.000152910 -0.000113021 -0.000054499 18 1 -0.000128363 0.000020825 -0.000266019 19 1 -0.000031172 0.000032154 0.000137232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517799 RMS 0.000145663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307180 RMS 0.000085296 Search for a local minimum. Step number 3 out of a maximum of 111 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= -2.31D-05 DEPred=-1.61D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.98D-02 DXNew= 5.0454D-01 2.6942D-01 Trust test= 1.43D+00 RLast= 8.98D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00163 0.01173 0.01487 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02647 0.04611 0.06182 0.06623 0.07171 Eigenvalues --- 0.07859 0.09401 0.10324 0.12366 0.12504 Eigenvalues --- 0.15786 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21223 0.21713 0.22000 0.22643 0.23691 Eigenvalues --- 0.24557 0.25802 0.31352 0.32509 0.32913 Eigenvalues --- 0.33112 0.33420 0.34853 0.34916 0.34987 Eigenvalues --- 0.35000 0.35616 0.38708 0.39711 0.40810 Eigenvalues --- 0.41477 0.44525 0.45346 0.45805 0.46264 Eigenvalues --- 0.92346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.46777521D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78903 -0.76260 -0.02643 Iteration 1 RMS(Cart)= 0.01697915 RMS(Int)= 0.00019159 Iteration 2 RMS(Cart)= 0.00022165 RMS(Int)= 0.00006107 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63629 0.00000 -0.00004 -0.00005 -0.00007 2.63621 R2 2.64480 0.00004 -0.00011 -0.00001 -0.00010 2.64470 R3 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05794 R4 2.65448 0.00009 0.00007 0.00049 0.00055 2.65503 R5 2.05684 0.00002 0.00002 0.00008 0.00010 2.05694 R6 2.66063 -0.00018 -0.00006 -0.00009 -0.00019 2.66044 R7 2.80713 -0.00006 -0.00018 0.00035 0.00019 2.80732 R8 2.65200 0.00008 0.00007 0.00044 0.00050 2.65249 R9 2.83605 0.00008 -0.00004 0.00073 0.00065 2.83670 R10 2.63686 0.00001 -0.00006 -0.00005 -0.00010 2.63675 R11 2.05899 0.00002 0.00004 0.00008 0.00012 2.05910 R12 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R13 2.08606 0.00013 -0.00010 0.00060 0.00050 2.08656 R14 3.46893 -0.00031 -0.00090 -0.00149 -0.00235 3.46658 R15 2.09029 0.00013 0.00023 0.00048 0.00071 2.09100 R16 2.09898 0.00028 -0.00032 0.00058 0.00026 2.09924 R17 2.70866 0.00008 -0.00104 -0.00040 -0.00146 2.70720 R18 2.09759 0.00024 -0.00052 0.00056 0.00003 2.09762 R19 3.15845 0.00013 -0.00062 0.00002 -0.00058 3.15786 R20 2.75618 0.00013 -0.00025 0.00016 -0.00009 2.75609 A1 2.09574 -0.00001 -0.00024 -0.00013 -0.00036 2.09537 A2 2.09362 0.00000 0.00008 0.00005 0.00013 2.09376 A3 2.09380 0.00001 0.00015 0.00008 0.00023 2.09404 A4 2.09986 -0.00002 0.00053 0.00027 0.00077 2.10062 A5 2.09156 0.00000 -0.00026 -0.00026 -0.00051 2.09105 A6 2.09176 0.00002 -0.00027 0.00000 -0.00025 2.09151 A7 2.08846 0.00003 -0.00034 -0.00016 -0.00049 2.08797 A8 2.10314 -0.00005 -0.00172 -0.00112 -0.00272 2.10042 A9 2.09143 0.00002 0.00214 0.00128 0.00327 2.09470 A10 2.08623 0.00002 -0.00020 -0.00021 -0.00037 2.08585 A11 2.12695 0.00016 0.00201 0.00213 0.00393 2.13088 A12 2.06980 -0.00017 -0.00187 -0.00190 -0.00362 2.06619 A13 2.10292 -0.00002 0.00045 0.00027 0.00068 2.10361 A14 2.09258 0.00001 -0.00025 -0.00004 -0.00027 2.09232 A15 2.08768 0.00000 -0.00021 -0.00023 -0.00042 2.08726 A16 2.09307 0.00000 -0.00023 -0.00006 -0.00028 2.09279 A17 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A18 2.09493 0.00000 0.00006 0.00000 0.00006 2.09499 A19 1.96439 0.00001 -0.00105 -0.00062 -0.00164 1.96275 A20 1.89742 -0.00007 0.00529 0.00140 0.00660 1.90401 A21 1.94131 0.00001 -0.00140 -0.00030 -0.00170 1.93961 A22 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A23 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85547 A24 1.88935 0.00009 -0.00196 0.00038 -0.00157 1.88778 A25 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A26 2.02861 -0.00015 0.00262 0.00083 0.00318 2.03179 A27 1.95577 -0.00010 -0.00021 -0.00094 -0.00109 1.95468 A28 1.81541 0.00001 -0.00126 -0.00132 -0.00251 1.81291 A29 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90759 A30 1.81492 0.00016 0.00059 0.00126 0.00195 1.81687 A31 1.70103 0.00011 0.00072 -0.00005 0.00051 1.70154 A32 1.87335 -0.00019 0.00194 -0.00009 0.00186 1.87522 A33 1.96693 0.00002 -0.00261 -0.00072 -0.00330 1.96362 A34 2.15859 -0.00008 0.00055 -0.00061 -0.00036 2.15822 D1 0.00970 -0.00003 0.00138 0.00088 0.00227 0.01197 D2 -3.12703 0.00000 0.00192 -0.00103 0.00089 -3.12614 D3 -3.13919 0.00000 0.00101 0.00200 0.00302 -3.13617 D4 0.00727 0.00002 0.00155 0.00008 0.00163 0.00890 D5 -0.00121 0.00001 -0.00116 -0.00010 -0.00126 -0.00247 D6 3.13320 0.00001 -0.00113 0.00068 -0.00045 3.13275 D7 -3.13551 -0.00001 -0.00079 -0.00122 -0.00200 -3.13751 D8 -0.00110 -0.00001 -0.00076 -0.00043 -0.00119 -0.00229 D9 -0.00625 0.00001 0.00041 -0.00074 -0.00034 -0.00659 D10 -3.12859 0.00007 -0.00391 -0.00034 -0.00424 -3.13283 D11 3.13048 -0.00001 -0.00013 0.00118 0.00104 3.13152 D12 0.00814 0.00004 -0.00445 0.00157 -0.00286 0.00528 D13 -0.00558 0.00001 -0.00239 -0.00019 -0.00258 -0.00816 D14 3.11368 0.00008 -0.00638 0.00092 -0.00546 3.10823 D15 3.11689 -0.00004 0.00184 -0.00060 0.00125 3.11813 D16 -0.04703 0.00002 -0.00215 0.00050 -0.00163 -0.04867 D17 0.23511 0.00004 0.01548 0.00681 0.02230 0.25741 D18 2.35937 -0.00008 0.01745 0.00603 0.02353 2.38290 D19 -1.84513 0.00000 0.01755 0.00720 0.02475 -1.82038 D20 -2.88720 0.00009 0.01119 0.00722 0.01843 -2.86878 D21 -0.76293 -0.00003 0.01316 0.00644 0.01965 -0.74328 D22 1.31575 0.00005 0.01326 0.00761 0.02087 1.33662 D23 0.01410 -0.00003 0.00263 0.00097 0.00361 0.01771 D24 -3.12586 0.00001 0.00296 -0.00063 0.00234 -3.12352 D25 -3.10589 -0.00010 0.00645 -0.00014 0.00629 -3.09961 D26 0.03733 -0.00005 0.00678 -0.00174 0.00502 0.04235 D27 -1.55418 -0.00006 -0.01555 -0.01347 -0.02900 -1.58318 D28 0.51127 -0.00009 -0.01659 -0.01460 -0.03123 0.48004 D29 2.59459 -0.00007 -0.01403 -0.01304 -0.02712 2.56748 D30 1.56529 0.00000 -0.01949 -0.01236 -0.03181 1.53348 D31 -2.65244 -0.00002 -0.02053 -0.01349 -0.03404 -2.68649 D32 -0.56912 -0.00001 -0.01796 -0.01193 -0.02993 -0.59905 D33 -0.01075 0.00002 -0.00086 -0.00083 -0.00170 -0.01244 D34 3.13803 0.00002 -0.00089 -0.00161 -0.00250 3.13553 D35 3.12922 -0.00002 -0.00118 0.00076 -0.00043 3.12879 D36 -0.00519 -0.00002 -0.00121 -0.00002 -0.00124 -0.00643 D37 1.01976 0.00004 -0.00810 -0.00140 -0.00957 1.01019 D38 -1.01617 0.00003 -0.00615 -0.00057 -0.00674 -1.02292 D39 -3.10886 -0.00003 -0.00649 -0.00195 -0.00847 -3.11732 D40 1.13840 -0.00004 -0.00453 -0.00112 -0.00564 1.13275 D41 -1.09119 0.00001 -0.00837 -0.00208 -0.01046 -1.10166 D42 -3.12713 0.00000 -0.00641 -0.00125 -0.00764 -3.13476 D43 -0.01854 0.00008 0.02171 0.02063 0.04234 0.02381 D44 2.10969 0.00011 0.02036 0.02019 0.04051 2.15020 D45 -2.17670 0.00019 0.01989 0.02035 0.04024 -2.13645 D46 -0.66829 -0.00007 -0.00930 -0.01266 -0.02189 -0.69019 D47 1.29285 -0.00022 -0.00756 -0.01301 -0.02057 1.27228 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056360 0.001800 NO RMS Displacement 0.016966 0.001200 NO Predicted change in Energy=-1.450911D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.831307 -1.061414 0.085793 2 6 0 -1.593466 -1.391208 0.638129 3 6 0 -0.534067 -0.468851 0.608003 4 6 0 -0.724759 0.790907 0.009111 5 6 0 -1.969161 1.105048 -0.559203 6 6 0 -3.020033 0.188179 -0.515494 7 1 0 0.889473 -1.908423 1.369867 8 1 0 -3.649558 -1.779353 0.117173 9 1 0 -1.446855 -2.369653 1.091949 10 6 0 0.787298 -0.824425 1.186345 11 6 0 0.355073 1.833335 -0.016656 12 1 0 -2.118194 2.071825 -1.039230 13 1 0 -3.983295 0.442342 -0.953728 14 1 0 0.284782 2.491235 0.875676 15 16 0 2.111236 -0.266749 0.045586 16 8 0 1.704641 1.353823 0.015607 17 8 0 1.887295 -0.922374 -1.237813 18 1 0 0.310899 2.455045 -0.935163 19 1 0 0.941874 -0.327960 2.163069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395023 0.000000 3 C 2.429228 1.404983 0.000000 4 C 2.806158 2.431449 1.407844 0.000000 5 C 2.419272 2.793930 2.428790 1.403639 0.000000 6 C 1.399516 2.420826 2.806057 2.430385 1.395311 7 H 4.026223 2.639685 2.163162 3.426920 4.579749 8 H 1.089016 2.156285 3.415350 3.895172 3.406022 9 H 2.154192 1.088486 2.163431 3.418055 3.882351 10 C 3.789681 2.507952 1.485570 2.506291 3.790497 11 C 4.306168 3.824033 2.545747 1.501118 2.495360 12 H 3.404614 3.883487 3.417290 2.163661 1.089630 13 H 2.160779 3.406934 3.894413 3.415643 2.156749 14 H 4.791164 4.319446 3.082901 2.158987 3.010092 15 S 5.006180 3.916674 2.711970 3.027017 4.347094 16 O 5.139370 4.335925 2.947013 2.493773 3.726811 17 O 4.902700 3.981792 3.078264 3.363477 4.409445 18 H 4.825069 4.571161 3.412403 2.175683 2.676287 19 H 4.369202 3.143865 2.148600 2.944328 4.235375 6 7 8 9 10 6 C 0.000000 7 H 4.820223 0.000000 8 H 2.160498 4.710489 0.000000 9 H 3.406062 2.397582 2.480029 0.000000 10 C 4.291549 1.104161 4.662694 2.718103 0.000000 11 C 3.787706 4.026013 5.395043 4.705428 2.949189 12 H 2.153076 5.540052 4.302780 4.971855 4.667261 13 H 1.088358 5.888044 2.488803 4.304142 5.379886 14 H 4.261599 4.468430 5.855962 5.164647 3.367883 15 S 5.181861 2.437523 5.956496 4.263460 1.834433 16 O 4.895236 3.625019 6.204398 4.995469 2.637595 17 O 5.083005 2.961070 5.764299 4.317287 2.663856 18 H 4.050915 4.968678 5.892602 5.520561 3.934803 19 H 4.810177 1.769118 5.231968 3.319915 1.106508 11 12 13 14 15 11 C 0.000000 12 H 2.686928 0.000000 13 H 4.651280 2.478130 0.000000 14 H 1.110869 3.101139 5.075546 0.000000 15 S 2.738308 4.953163 6.216490 3.410492 0.000000 16 O 1.432588 4.030171 5.841492 2.012318 1.671068 17 O 3.381251 5.004858 6.033820 4.322917 1.458460 18 H 1.110013 2.461337 4.742512 1.811389 3.407527 19 H 3.125177 5.037629 5.879208 3.168125 2.419687 16 17 18 19 16 O 0.000000 17 O 2.604898 0.000000 18 H 2.014738 3.739462 0.000000 19 H 2.832278 3.579545 4.212159 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 2.848594 -0.905971 0.151071 2 6 0 1.628839 -1.426627 -0.281598 3 6 0 0.518852 -0.583259 -0.456635 4 6 0 0.640499 0.792793 -0.185142 5 6 0 1.867773 1.302534 0.266703 6 6 0 2.968868 0.460714 0.427392 7 1 0 -0.824199 -2.239670 -0.819655 8 1 0 3.706193 -1.564700 0.279741 9 1 0 1.535907 -2.492556 -0.481499 10 6 0 -0.782952 -1.139720 -0.906719 11 6 0 -0.496737 1.750275 -0.393177 12 1 0 1.963914 2.363675 0.494810 13 1 0 3.918239 0.865530 0.772851 14 1 0 -0.468328 2.173967 -1.419680 15 16 0 -2.130891 -0.393430 0.088899 16 8 0 -1.816988 1.205201 -0.283003 17 8 0 -1.863773 -0.703837 1.488685 18 1 0 -0.483521 2.578327 0.345934 19 1 0 -0.970272 -0.905048 -1.971707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947056 0.7778020 0.6512113 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 344.1450401708 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Endo\Endo product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003848 0.001098 0.000057 Ang= 0.46 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) = -0.772727517885E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9978 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 0.000111971 -0.000103014 -0.000060985 2 6 -0.000050100 -0.000031469 0.000018727 3 6 -0.000020439 0.000324900 -0.000177290 4 6 0.000192165 -0.000410562 0.000451617 5 6 -0.000102856 0.000142162 0.000083563 6 6 0.000085819 0.000040176 -0.000101350 7 1 0.000017221 -0.000144744 -0.000041065 8 1 0.000005728 -0.000013072 -0.000024084 9 1 0.000002435 -0.000005060 0.000002454 10 6 0.000200428 0.000212947 -0.000076510 11 6 -0.000101476 -0.000079360 -0.000460675 12 1 -0.000007074 0.000017218 0.000017206 13 1 0.000004387 -0.000008754 -0.000019694 14 1 0.000041401 0.000285775 0.000196341 15 16 -0.000045968 -0.000053195 -0.000111826 16 8 0.000168754 0.000135912 0.000738020 17 8 -0.000238842 -0.000332326 -0.000194191 18 1 -0.000194210 0.000017828 -0.000334433 19 1 -0.000069343 0.000004638 0.000094175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738020 RMS 0.000191001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371096 RMS 0.000127401 Search for a local minimum. Step number 4 out of a maximum of 111 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= -2.31D-05 DEPred=-1.45D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6921D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.69D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00061 0.01216 0.01496 0.01637 0.01787 Eigenvalues --- 0.02084 0.02118 0.02120 0.02135 0.02186 Eigenvalues --- 0.02831 0.04626 0.06249 0.06695 0.07178 Eigenvalues --- 0.08402 0.09523 0.10396 0.12366 0.12515 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16921 Eigenvalues --- 0.21488 0.21769 0.22000 0.22666 0.23687 Eigenvalues --- 0.24561 0.26309 0.31414 0.32513 0.32947 Eigenvalues --- 0.33125 0.33421 0.34862 0.34916 0.34995 Eigenvalues --- 0.35000 0.35610 0.39246 0.40269 0.41469 Eigenvalues --- 0.42016 0.44740 0.45344 0.45805 0.46635 Eigenvalues --- 0.93413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15953042D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91540 -0.23299 -0.95590 0.27349 Iteration 1 RMS(Cart)= 0.03154109 RMS(Int)= 0.00071884 Iteration 2 RMS(Cart)= 0.00082007 RMS(Int)= 0.00025883 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63621 -0.00008 -0.00010 -0.00027 -0.00030 2.63591 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05794 0.00000 -0.00009 -0.00004 -0.00012 2.05782 R4 2.65503 0.00002 0.00053 0.00032 0.00080 2.65584 R5 2.05694 0.00001 0.00012 0.00002 0.00013 2.05707 R6 2.66044 -0.00027 -0.00029 -0.00039 -0.00086 2.65958 R7 2.80732 -0.00009 -0.00011 0.00041 0.00041 2.80773 R8 2.65249 0.00005 0.00048 0.00043 0.00085 2.65334 R9 2.83670 -0.00002 0.00055 0.00044 0.00081 2.83751 R10 2.63675 -0.00006 -0.00013 -0.00029 -0.00037 2.63638 R11 2.05910 0.00001 0.00014 0.00002 0.00016 2.05927 R12 2.05670 0.00000 -0.00002 -0.00001 -0.00004 2.05666 R13 2.08656 0.00014 0.00038 0.00067 0.00105 2.08761 R14 3.46658 -0.00026 -0.00308 -0.00112 -0.00402 3.46256 R15 2.09100 0.00008 0.00087 0.00024 0.00111 2.09210 R16 2.09924 0.00032 0.00017 0.00030 0.00047 2.09971 R17 2.70720 0.00020 -0.00201 -0.00050 -0.00264 2.70456 R18 2.09762 0.00029 -0.00024 0.00039 0.00015 2.09777 R19 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15721 R20 2.75609 0.00036 -0.00027 0.00045 0.00018 2.75627 A1 2.09537 -0.00002 -0.00051 -0.00018 -0.00065 2.09472 A2 2.09376 0.00001 0.00018 0.00010 0.00026 2.09401 A3 2.09404 0.00001 0.00034 0.00008 0.00040 2.09444 A4 2.10062 -0.00002 0.00107 0.00035 0.00130 2.10192 A5 2.09105 0.00001 -0.00065 -0.00019 -0.00078 2.09027 A6 2.09151 0.00001 -0.00042 -0.00016 -0.00052 2.09099 A7 2.08797 0.00005 -0.00066 -0.00015 -0.00077 2.08720 A8 2.10042 -0.00012 -0.00380 -0.00161 -0.00490 2.09551 A9 2.09470 0.00007 0.00455 0.00177 0.00574 2.10044 A10 2.08585 0.00002 -0.00047 -0.00025 -0.00055 2.08530 A11 2.13088 0.00024 0.00513 0.00293 0.00723 2.13810 A12 2.06619 -0.00026 -0.00475 -0.00265 -0.00675 2.05944 A13 2.10361 -0.00003 0.00094 0.00034 0.00112 2.10472 A14 2.09232 0.00001 -0.00042 -0.00012 -0.00046 2.09185 A15 2.08726 0.00001 -0.00052 -0.00022 -0.00066 2.08661 A16 2.09279 -0.00001 -0.00042 -0.00011 -0.00052 2.09227 A17 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A18 2.09499 0.00000 0.00009 0.00005 0.00013 2.09512 A19 1.96275 0.00004 -0.00238 -0.00068 -0.00292 1.95983 A20 1.90401 -0.00021 0.00976 0.00156 0.01101 1.91502 A21 1.93961 0.00003 -0.00243 -0.00087 -0.00329 1.93632 A22 1.91243 -0.00004 -0.00247 -0.00042 -0.00271 1.90972 A23 1.85547 -0.00001 -0.00023 -0.00006 -0.00034 1.85513 A24 1.88778 0.00021 -0.00264 0.00045 -0.00218 1.88559 A25 1.93047 0.00016 -0.00246 0.00021 -0.00195 1.92851 A26 2.03179 -0.00023 0.00466 0.00122 0.00463 2.03642 A27 1.95468 -0.00017 -0.00132 -0.00147 -0.00254 1.95214 A28 1.81291 0.00004 -0.00300 -0.00225 -0.00492 1.80798 A29 1.90759 0.00002 -0.00015 0.00022 -0.00001 1.90758 A30 1.81687 0.00021 0.00228 0.00208 0.00483 1.82170 A31 1.70154 0.00014 0.00093 -0.00078 -0.00052 1.70102 A32 1.87522 -0.00033 0.00286 0.00010 0.00301 1.87822 A33 1.96362 0.00014 -0.00492 -0.00031 -0.00514 1.95848 A34 2.15822 -0.00015 0.00001 -0.00138 -0.00270 2.15553 D1 0.01197 -0.00008 0.00255 -0.00011 0.00246 0.01443 D2 -3.12614 0.00000 0.00268 -0.00095 0.00175 -3.12439 D3 -3.13617 -0.00006 0.00302 -0.00005 0.00298 -3.13319 D4 0.00890 0.00001 0.00315 -0.00089 0.00227 0.01117 D5 -0.00247 0.00002 -0.00191 -0.00008 -0.00199 -0.00445 D6 3.13275 0.00001 -0.00129 0.00012 -0.00119 3.13156 D7 -3.13751 0.00000 -0.00239 -0.00014 -0.00251 -3.14002 D8 -0.00229 0.00000 -0.00177 0.00006 -0.00171 -0.00400 D9 -0.00659 0.00005 0.00044 0.00013 0.00055 -0.00604 D10 -3.13283 0.00011 -0.00543 -0.00060 -0.00599 -3.13882 D11 3.13152 -0.00002 0.00031 0.00097 0.00126 3.13278 D12 0.00528 0.00003 -0.00556 0.00023 -0.00528 0.00000 D13 -0.00816 0.00004 -0.00403 0.00004 -0.00399 -0.01215 D14 3.10823 0.00012 -0.00867 0.00125 -0.00735 3.10087 D15 3.11813 -0.00002 0.00172 0.00074 0.00247 3.12061 D16 -0.04867 0.00006 -0.00292 0.00195 -0.00089 -0.04956 D17 0.25741 -0.00001 0.03105 0.00883 0.03994 0.29735 D18 2.38290 -0.00019 0.03318 0.00894 0.04228 2.42518 D19 -1.82038 -0.00004 0.03463 0.00996 0.04456 -1.77582 D20 -2.86878 0.00005 0.02522 0.00811 0.03341 -2.83536 D21 -0.74328 -0.00013 0.02734 0.00822 0.03575 -0.70753 D22 1.33662 0.00002 0.02879 0.00924 0.03803 1.37465 D23 0.01771 -0.00009 0.00470 -0.00023 0.00449 0.02221 D24 -3.12352 0.00000 0.00489 -0.00098 0.00394 -3.11958 D25 -3.09961 -0.00018 0.00906 -0.00148 0.00751 -3.09209 D26 0.04235 -0.00009 0.00925 -0.00222 0.00696 0.04931 D27 -1.58318 -0.00005 -0.03835 -0.02024 -0.05852 -1.64171 D28 0.48004 -0.00004 -0.04093 -0.02219 -0.06329 0.41675 D29 2.56748 -0.00007 -0.03546 -0.01966 -0.05536 2.51211 D30 1.53348 0.00004 -0.04289 -0.01901 -0.06176 1.47171 D31 -2.68649 0.00004 -0.04547 -0.02096 -0.06653 -2.75302 D32 -0.59905 0.00002 -0.04001 -0.01843 -0.05860 -0.65765 D33 -0.01244 0.00007 -0.00173 0.00025 -0.00150 -0.01395 D34 3.13553 0.00007 -0.00235 0.00005 -0.00230 3.13322 D35 3.12879 -0.00003 -0.00192 0.00100 -0.00095 3.12783 D36 -0.00643 -0.00002 -0.00254 0.00080 -0.00175 -0.00818 D37 1.01019 0.00012 -0.01435 -0.00124 -0.01582 0.99437 D38 -1.02292 0.00001 -0.01023 -0.00061 -0.01090 -1.03382 D39 -3.11732 0.00000 -0.01252 -0.00134 -0.01399 -3.13131 D40 1.13275 -0.00011 -0.00840 -0.00071 -0.00907 1.12368 D41 -1.10166 0.00008 -0.01558 -0.00138 -0.01703 -1.11868 D42 -3.13476 -0.00003 -0.01146 -0.00075 -0.01211 3.13631 D43 0.02381 0.00006 0.05499 0.03101 0.08597 0.10978 D44 2.15020 0.00014 0.05246 0.03035 0.08262 2.23283 D45 -2.13645 0.00026 0.05202 0.03052 0.08255 -2.05391 D46 -0.69019 -0.00012 -0.02726 -0.01928 -0.04628 -0.73647 D47 1.27228 -0.00037 -0.02510 -0.01965 -0.04476 1.22752 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108194 0.001800 NO RMS Displacement 0.031469 0.001200 NO Predicted change in Energy=-2.512118D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.839445 -1.055286 0.100292 2 6 0 -1.598147 -1.390923 0.640819 3 6 0 -0.532771 -0.475248 0.599766 4 6 0 -0.722024 0.784709 0.001902 5 6 0 -1.969419 1.103262 -0.558444 6 6 0 -3.025680 0.193527 -0.503340 7 1 0 0.890493 -1.932337 1.323858 8 1 0 -3.662093 -1.767485 0.143115 9 1 0 -1.453305 -2.369529 1.095029 10 6 0 0.787032 -0.842616 1.174852 11 6 0 0.354204 1.831215 -0.032751 12 1 0 -2.116540 2.069106 -1.041128 13 1 0 -3.991096 0.452822 -0.933707 14 1 0 0.248589 2.526522 0.827469 15 16 0 2.127400 -0.248023 0.076117 16 8 0 1.704319 1.368242 0.072861 17 8 0 1.936952 -0.870489 -1.229121 18 1 0 0.335243 2.412177 -0.978493 19 1 0 0.928166 -0.378319 2.169923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394863 0.000000 3 C 2.430363 1.405408 0.000000 4 C 2.806908 2.430881 1.407392 0.000000 5 C 2.418720 2.792317 2.428396 1.404086 0.000000 6 C 1.399496 2.420214 2.806903 2.431377 1.395113 7 H 4.022284 2.636855 2.161735 3.424927 4.575699 8 H 1.088950 2.156243 3.416294 3.895849 3.405660 9 H 2.153630 1.088557 2.163555 3.417443 3.880802 10 C 3.788303 2.504977 1.485786 2.510228 3.793254 11 C 4.306853 3.827211 2.550799 1.501547 2.491083 12 H 3.404006 3.881943 3.416811 2.163854 1.089717 13 H 2.160983 3.406573 3.895237 3.416481 2.156634 14 H 4.784776 4.334933 3.110144 2.158139 2.977581 15 S 5.032077 3.937614 2.720725 3.031709 4.360340 16 O 5.149761 4.340721 2.946296 2.496536 3.736993 17 O 4.961396 4.032921 3.098479 3.365301 4.427780 18 H 4.823455 4.563303 3.403171 2.174314 2.683500 19 H 4.351614 3.121823 2.146887 2.962444 4.246772 6 7 8 9 10 6 C 0.000000 7 H 4.816053 0.000000 8 H 2.160670 4.706100 0.000000 9 H 3.405350 2.395180 2.479384 0.000000 10 C 4.292632 1.104718 4.659890 2.712369 0.000000 11 C 3.785114 4.036375 5.395574 4.710120 2.965639 12 H 2.152568 5.535970 4.302395 4.970365 4.671126 13 H 1.088337 5.883494 2.489489 4.303699 5.380956 14 H 4.234944 4.532093 5.848100 5.190313 3.429531 15 S 5.204322 2.433867 5.985941 4.284906 1.832306 16 O 4.907633 3.622311 6.215795 4.998635 2.635089 17 O 5.127046 2.956400 5.834119 4.375230 2.664992 18 H 4.055118 4.948123 5.891204 5.510273 3.928699 19 H 4.806895 1.769807 5.206555 3.285075 1.107094 11 12 13 14 15 11 C 0.000000 12 H 2.679177 0.000000 13 H 4.646861 2.477473 0.000000 14 H 1.111119 3.048724 5.037549 0.000000 15 S 2.734833 4.962696 6.240747 3.434030 0.000000 16 O 1.431192 4.041182 5.855675 2.007535 1.670725 17 O 3.351954 5.010724 6.081133 4.315068 1.458555 18 H 1.110091 2.476462 4.749557 1.811651 3.376491 19 H 3.172262 5.056775 5.875581 3.271408 2.416435 16 17 18 19 16 O 0.000000 17 O 2.600230 0.000000 18 H 2.017303 3.661171 0.000000 19 H 2.837351 3.579578 4.248640 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 2.865257 -0.898540 0.147525 2 6 0 1.642737 -1.429273 -0.264068 3 6 0 0.524609 -0.594506 -0.431777 4 6 0 0.641899 0.784209 -0.174604 5 6 0 1.871665 1.303789 0.260334 6 6 0 2.980243 0.470698 0.413150 7 1 0 -0.813453 -2.265111 -0.734714 8 1 0 3.728873 -1.550899 0.267558 9 1 0 1.553853 -2.497433 -0.454041 10 6 0 -0.774600 -1.169044 -0.867118 11 6 0 -0.494959 1.743121 -0.381206 12 1 0 1.963782 2.366943 0.481019 13 1 0 3.931227 0.884307 0.743355 14 1 0 -0.437075 2.203414 -1.390842 15 16 0 -2.140818 -0.392772 0.075323 16 8 0 -1.815524 1.193108 -0.337582 17 8 0 -1.904555 -0.653603 1.490784 18 1 0 -0.504543 2.544240 0.387181 19 1 0 -0.950054 -0.979868 -1.943726 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114924 0.7716398 0.6463619 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 343.9568269903 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Endo\Endo product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006943 0.001815 0.000000 Ang= 0.82 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) = -0.773094451453E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9978 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 0.000187841 -0.000135624 -0.000060077 2 6 -0.000089078 -0.000107306 -0.000052650 3 6 0.000008325 0.000398163 -0.000248152 4 6 0.000219175 -0.000414900 0.000647329 5 6 -0.000200406 0.000163617 0.000040302 6 6 0.000144344 0.000069016 -0.000150757 7 1 -0.000014503 -0.000106469 0.000011943 8 1 0.000006959 -0.000029630 -0.000068965 9 1 0.000004914 0.000014060 0.000027790 10 6 0.000208422 0.000073693 0.000186516 11 6 -0.000303517 0.000027058 -0.000638315 12 1 -0.000017182 0.000037604 0.000086198 13 1 -0.000000145 -0.000025280 -0.000031158 14 1 0.000090674 0.000380640 0.000219609 15 16 0.000080929 -0.000044965 -0.000261526 16 8 0.000354512 0.000334599 0.001084713 17 8 -0.000343267 -0.000617471 -0.000389798 18 1 -0.000253733 0.000004130 -0.000440542 19 1 -0.000084266 -0.000020936 0.000037539 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084713 RMS 0.000274017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000657163 RMS 0.000199613 Search for a local minimum. Step number 5 out of a maximum of 111 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= -3.67D-05 DEPred=-2.51D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.2094D-01 7.2522D-01 Trust test= 1.46D+00 RLast= 2.42D-01 DXMaxT set to 6.21D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02084 0.02118 0.02120 0.02136 0.02240 Eigenvalues --- 0.02913 0.04598 0.06147 0.06704 0.07186 Eigenvalues --- 0.08796 0.09673 0.10480 0.12383 0.12517 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17556 Eigenvalues --- 0.21595 0.21999 0.22248 0.22764 0.23696 Eigenvalues --- 0.24583 0.26290 0.31468 0.32516 0.32997 Eigenvalues --- 0.33137 0.33389 0.34860 0.34914 0.34989 Eigenvalues --- 0.35000 0.35196 0.39263 0.40628 0.41460 Eigenvalues --- 0.43647 0.44837 0.45440 0.45815 0.47120 Eigenvalues --- 0.94773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.44689156D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.82589 9.23478 -2.67668 -2.75850 1.02628 Iteration 1 RMS(Cart)= 0.05482388 RMS(Int)= 0.00245059 Iteration 2 RMS(Cart)= 0.00274259 RMS(Int)= 0.00101923 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.00101922 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63591 -0.00013 0.00105 -0.00033 0.00098 2.63688 R2 2.64466 0.00007 -0.00037 0.00006 0.00013 2.64479 R3 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R4 2.65584 0.00004 -0.00143 -0.00022 -0.00183 2.65401 R5 2.05707 0.00000 -0.00013 -0.00003 -0.00016 2.05691 R6 2.65958 -0.00021 0.00291 -0.00199 0.00019 2.65978 R7 2.80773 -0.00007 -0.00198 0.00039 -0.00117 2.80656 R8 2.65334 0.00012 -0.00188 -0.00014 -0.00227 2.65106 R9 2.83751 0.00003 -0.00118 -0.00089 -0.00277 2.83474 R10 2.63638 -0.00011 0.00127 -0.00044 0.00100 2.63738 R11 2.05927 0.00000 -0.00019 0.00004 -0.00015 2.05912 R12 2.05666 0.00001 0.00009 -0.00005 0.00004 2.05670 R13 2.08761 0.00011 -0.00304 0.00178 -0.00126 2.08636 R14 3.46256 -0.00015 0.00652 -0.00197 0.00527 3.46783 R15 2.09210 0.00001 -0.00163 0.00055 -0.00108 2.09102 R16 2.09971 0.00040 -0.00106 0.00055 -0.00051 2.09920 R17 2.70456 0.00047 0.00482 -0.00171 0.00260 2.70716 R18 2.09777 0.00038 -0.00105 0.00082 -0.00023 2.09754 R19 3.15721 0.00058 -0.00043 -0.00121 -0.00147 3.15574 R20 2.75627 0.00066 -0.00169 0.00040 -0.00129 2.75498 A1 2.09472 0.00000 0.00113 -0.00025 0.00102 2.09574 A2 2.09401 0.00001 -0.00052 -0.00004 -0.00063 2.09338 A3 2.09444 -0.00001 -0.00061 0.00029 -0.00039 2.09405 A4 2.10192 -0.00002 -0.00207 0.00010 -0.00245 2.09947 A5 2.09027 0.00003 0.00111 -0.00017 0.00118 2.09144 A6 2.09099 0.00000 0.00095 0.00008 0.00127 2.09226 A7 2.08720 0.00005 0.00109 0.00010 0.00138 2.08858 A8 2.09551 -0.00022 0.00856 -0.00026 0.01025 2.10576 A9 2.10044 0.00017 -0.00967 0.00017 -0.01172 2.08872 A10 2.08530 -0.00001 0.00074 0.00025 0.00166 2.08696 A11 2.13810 0.00035 -0.01389 0.00204 -0.01508 2.12302 A12 2.05944 -0.00034 0.01318 -0.00237 0.01335 2.07279 A13 2.10472 -0.00003 -0.00168 0.00001 -0.00230 2.10242 A14 2.09185 0.00000 0.00063 0.00023 0.00118 2.09303 A15 2.08661 0.00003 0.00104 -0.00024 0.00112 2.08773 A16 2.09227 0.00001 0.00090 -0.00020 0.00075 2.09302 A17 2.09578 -0.00002 -0.00060 0.00034 -0.00029 2.09549 A18 2.09512 0.00001 -0.00030 -0.00014 -0.00047 2.09465 A19 1.95983 0.00008 0.00466 -0.00060 0.00457 1.96440 A20 1.91502 -0.00040 -0.01557 0.00036 -0.01628 1.89874 A21 1.93632 0.00007 0.00654 -0.00108 0.00548 1.94180 A22 1.90972 -0.00001 0.00291 -0.00101 0.00259 1.91231 A23 1.85513 -0.00005 0.00096 0.00024 0.00101 1.85614 A24 1.88559 0.00034 0.00110 0.00218 0.00323 1.88882 A25 1.92851 0.00028 0.00036 0.00033 0.00178 1.93029 A26 2.03642 -0.00035 -0.00449 -0.00018 -0.00952 2.02690 A27 1.95214 -0.00024 0.00649 -0.00149 0.00602 1.95816 A28 1.80798 0.00004 0.01137 -0.00170 0.01086 1.81884 A29 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90751 A30 1.82170 0.00029 -0.01347 0.00256 -0.00900 1.81269 A31 1.70102 0.00024 0.00576 -0.00202 0.00115 1.70217 A32 1.87822 -0.00053 -0.00394 0.00017 -0.00357 1.87466 A33 1.95848 0.00028 0.00581 -0.00044 0.00575 1.96423 A34 2.15553 -0.00026 0.01214 -0.00190 0.00490 2.16042 D1 0.01443 -0.00013 -0.00147 0.00003 -0.00135 0.01308 D2 -3.12439 -0.00002 0.00044 -0.00057 -0.00004 -3.12443 D3 -3.13319 -0.00011 -0.00111 -0.00058 -0.00166 -3.13485 D4 0.01117 0.00000 0.00080 -0.00118 -0.00035 0.01082 D5 -0.00445 0.00004 0.00238 -0.00087 0.00151 -0.00294 D6 3.13156 0.00003 0.00161 -0.00066 0.00089 3.13245 D7 -3.14002 0.00002 0.00202 -0.00026 0.00182 -3.13819 D8 -0.00400 0.00001 0.00125 -0.00005 0.00120 -0.00280 D9 -0.00604 0.00008 -0.00179 0.00063 -0.00125 -0.00729 D10 -3.13882 0.00015 0.00830 -0.00168 0.00685 -3.13197 D11 3.13278 -0.00003 -0.00370 0.00123 -0.00256 3.13022 D12 0.00000 0.00005 0.00639 -0.00107 0.00554 0.00554 D13 -0.01215 0.00006 0.00407 -0.00045 0.00363 -0.00852 D14 3.10087 0.00020 0.00415 -0.00373 0.00079 3.10166 D15 3.12061 -0.00001 -0.00611 0.00186 -0.00428 3.11633 D16 -0.04956 0.00012 -0.00602 -0.00142 -0.00712 -0.05668 D17 0.29735 -0.00008 -0.07050 0.00954 -0.06076 0.23659 D18 2.42518 -0.00032 -0.07462 0.00810 -0.06584 2.35933 D19 -1.77582 -0.00011 -0.07913 0.01036 -0.06886 -1.84468 D20 -2.83536 0.00000 -0.06029 0.00722 -0.05272 -2.88809 D21 -0.70753 -0.00024 -0.06441 0.00578 -0.05781 -0.76534 D22 1.37465 -0.00003 -0.06892 0.00804 -0.06082 1.31383 D23 0.02221 -0.00016 -0.00322 -0.00039 -0.00350 0.01870 D24 -3.11958 -0.00003 -0.00151 -0.00073 -0.00213 -3.12170 D25 -3.09209 -0.00030 -0.00271 0.00267 -0.00028 -3.09238 D26 0.04931 -0.00017 -0.00100 0.00234 0.00109 0.05040 D27 -1.64171 -0.00005 0.12647 -0.01135 0.11532 -1.52638 D28 0.41675 -0.00003 0.13866 -0.01345 0.12436 0.54111 D29 2.51211 -0.00010 0.12228 -0.01133 0.10996 2.62207 D30 1.47171 0.00009 0.12631 -0.01454 0.11232 1.58404 D31 -2.75302 0.00011 0.13850 -0.01664 0.12136 -2.63166 D32 -0.65765 0.00004 0.12212 -0.01453 0.10696 -0.55069 D33 -0.01395 0.00011 -0.00004 0.00106 0.00093 -0.01302 D34 3.13322 0.00011 0.00073 0.00084 0.00155 3.13477 D35 3.12783 -0.00002 -0.00174 0.00139 -0.00044 3.12739 D36 -0.00818 -0.00001 -0.00096 0.00118 0.00018 -0.00800 D37 0.99437 0.00021 0.02155 0.00198 0.02265 1.01703 D38 -1.03382 -0.00004 0.01398 0.00325 0.01698 -1.01683 D39 -3.13131 0.00004 0.01903 0.00080 0.01936 -3.11195 D40 1.12368 -0.00021 0.01146 0.00207 0.01369 1.13737 D41 -1.11868 0.00016 0.02219 0.00174 0.02370 -1.09498 D42 3.13631 -0.00009 0.01462 0.00301 0.01803 -3.12884 D43 0.10978 0.00002 -0.18985 0.02342 -0.16636 -0.05658 D44 2.23283 0.00020 -0.18359 0.02248 -0.16180 2.07103 D45 -2.05391 0.00034 -0.18467 0.02346 -0.16114 -2.21504 D46 -0.73647 -0.00019 0.10944 -0.01715 0.09317 -0.64330 D47 1.22752 -0.00058 0.10971 -0.01810 0.09152 1.31904 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.196011 0.001800 NO RMS Displacement 0.055029 0.001200 NO Predicted change in Energy=-1.651215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.828003 -1.063640 0.079735 2 6 0 -1.591530 -1.390465 0.637771 3 6 0 -0.535126 -0.465424 0.610143 4 6 0 -0.726128 0.792403 0.008125 5 6 0 -1.967407 1.103533 -0.566769 6 6 0 -3.016692 0.184248 -0.525202 7 1 0 0.891877 -1.888926 1.397345 8 1 0 -3.645158 -1.782916 0.109902 9 1 0 -1.444372 -2.368152 1.093010 10 6 0 0.787836 -0.809361 1.190830 11 6 0 0.354888 1.832377 -0.001752 12 1 0 -2.115701 2.068477 -1.050713 13 1 0 -3.978622 0.435661 -0.967924 14 1 0 0.309729 2.451761 0.919284 15 16 0 2.101401 -0.277226 0.025088 16 8 0 1.700973 1.343035 -0.030863 17 8 0 1.861133 -0.956403 -1.242343 18 1 0 0.292891 2.493155 -0.891448 19 1 0 0.949887 -0.290810 2.154799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395379 0.000000 3 C 2.428267 1.404441 0.000000 4 C 2.804978 2.431109 1.407493 0.000000 5 C 2.419759 2.795036 2.428616 1.402883 0.000000 6 C 1.399563 2.421428 2.805219 2.429192 1.395640 7 H 4.031712 2.644377 2.163881 3.425988 4.581273 8 H 1.089041 2.156397 3.414429 3.894016 3.406511 9 H 2.154742 1.088471 2.163391 3.417888 3.883430 10 C 3.791238 2.510965 1.485166 2.501305 3.786778 11 C 4.303992 3.818932 2.538982 1.500079 2.498702 12 H 3.405208 3.884587 3.417209 2.163428 1.089638 13 H 2.160883 3.407520 3.893573 3.414477 2.156841 14 H 4.786256 4.296131 3.052756 2.157934 3.035032 15 S 4.992040 3.905435 2.707209 3.023130 4.337279 16 O 5.129907 4.331244 2.946448 2.489083 3.715047 17 O 4.873130 3.955266 3.068359 3.363914 4.399712 18 H 4.830524 4.579526 3.419587 2.177197 2.673090 19 H 4.378997 3.157439 2.149817 2.930969 4.226314 6 7 8 9 10 6 C 0.000000 7 H 4.824018 0.000000 8 H 2.160570 4.717355 0.000000 9 H 3.406692 2.404233 2.480416 0.000000 10 C 4.290275 1.104053 4.665582 2.724363 0.000000 11 C 3.789179 4.011723 5.392882 4.698966 2.930610 12 H 2.153663 5.540718 4.303428 4.972918 4.662296 13 H 1.088356 5.892364 2.488974 4.304792 5.378608 14 H 4.277059 4.405565 5.850531 5.132115 3.307150 15 S 5.168235 2.437953 5.941148 4.252638 1.835095 16 O 4.882983 3.624912 6.194555 4.992915 2.638023 17 O 5.060490 2.962602 5.729829 4.286406 2.663442 18 H 4.051978 4.979959 5.898789 5.530683 3.935412 19 H 4.810596 1.769485 5.246182 3.342936 1.106522 11 12 13 14 15 11 C 0.000000 12 H 2.694415 0.000000 13 H 4.654418 2.478592 0.000000 14 H 1.110848 3.148096 5.100604 0.000000 15 S 2.738879 4.944050 6.201690 3.384827 0.000000 16 O 1.432567 4.016636 5.827453 2.016833 1.669946 17 O 3.403695 5.000184 6.009650 4.323780 1.457872 18 H 1.109968 2.450925 4.741830 1.811284 3.433040 19 H 3.084260 5.023880 5.879571 3.075385 2.421123 16 17 18 19 16 O 0.000000 17 O 2.603988 0.000000 18 H 2.011487 3.805518 0.000000 19 H 2.830318 3.579659 4.178723 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 2.839754 -0.909740 0.151101 2 6 0 1.621287 -1.424825 -0.292869 3 6 0 0.515908 -0.576679 -0.469617 4 6 0 0.639637 0.796813 -0.188112 5 6 0 1.863816 1.300962 0.275893 6 6 0 2.961728 0.454692 0.437847 7 1 0 -0.833472 -2.219864 -0.871489 8 1 0 3.694969 -1.571524 0.280168 9 1 0 1.526456 -2.489313 -0.499369 10 6 0 -0.788053 -1.118304 -0.930105 11 6 0 -0.496665 1.750865 -0.409109 12 1 0 1.960569 2.360015 0.513286 13 1 0 3.909832 0.854704 0.792259 14 1 0 -0.488379 2.133646 -1.451891 15 16 0 -2.125120 -0.392574 0.096121 16 8 0 -1.813839 1.212795 -0.242426 17 8 0 -1.844048 -0.735574 1.484913 18 1 0 -0.468152 2.607456 0.296206 19 1 0 -0.981278 -0.854415 -1.987185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871295 0.7813497 0.6543393 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 344.3144287847 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Endo\Endo product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.011187 -0.002706 0.000085 Ang= -1.32 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) = -0.772032261684E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9978 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 0.000194705 -0.000039513 -0.000045690 2 6 -0.000174603 -0.000196555 -0.000044672 3 6 0.000009743 -0.000128634 0.000182579 4 6 -0.000232251 0.000107227 0.000505173 5 6 -0.000387554 0.000119143 -0.000159193 6 6 0.000122126 0.000000006 -0.000082368 7 1 -0.000055353 -0.000118115 0.000020086 8 1 0.000014511 -0.000006332 -0.000049212 9 1 -0.000004083 0.000029142 0.000020985 10 6 0.000283710 -0.000280343 0.000173182 11 6 -0.000166039 0.000375322 -0.000641900 12 1 -0.000016460 0.000012301 0.000067970 13 1 0.000009941 -0.000036088 -0.000021623 14 1 0.000084251 0.000263912 0.000140983 15 16 0.000179637 -0.000185441 0.000023814 16 8 0.000683408 0.000672753 0.000603452 17 8 -0.000237561 -0.000533480 -0.000417155 18 1 -0.000182766 0.000043108 -0.000276412 19 1 -0.000125360 -0.000098414 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683408 RMS 0.000251045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000909012 RMS 0.000208020 Search for a local minimum. Step number 6 out of a maximum of 111 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= 1.06D-04 DEPred=-1.65D-04 R=-6.43D-01 Trust test=-6.43D-01 RLast= 4.51D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00753 0.01447 0.01618 0.01850 Eigenvalues --- 0.01983 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02582 0.04444 0.05936 0.06458 0.07113 Eigenvalues --- 0.07615 0.09510 0.10380 0.12302 0.12441 Eigenvalues --- 0.14627 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21765 0.22003 0.22654 0.23493 Eigenvalues --- 0.24446 0.24732 0.32349 0.32503 0.32888 Eigenvalues --- 0.33139 0.33206 0.34308 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37442 0.39727 0.41452 Eigenvalues --- 0.43782 0.45090 0.45795 0.46232 0.57791 Eigenvalues --- 0.92235 Eigenvalue 1 is 6.05D-05 Eigenvector: D43 D44 D45 D28 D31 1 -0.37882 -0.37368 -0.37085 0.27498 0.26486 D27 D30 D29 D32 D46 1 0.25755 0.24743 0.24448 0.23436 0.22819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.93952547D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.138D+01 DidBck=T Rises=F En-DIIS coefs: 0.32112 0.00000 0.00000 0.00000 0.67888 Iteration 1 RMS(Cart)= 0.11458613 RMS(Int)= 0.24379610 Iteration 2 RMS(Cart)= 0.09691661 RMS(Int)= 0.17397621 Iteration 3 RMS(Cart)= 0.06960001 RMS(Int)= 0.10985640 Iteration 4 RMS(Cart)= 0.06656267 RMS(Int)= 0.05538391 Iteration 5 RMS(Cart)= 0.03822636 RMS(Int)= 0.03356943 Iteration 6 RMS(Cart)= 0.00700262 RMS(Int)= 0.03316010 Iteration 7 RMS(Cart)= 0.00023062 RMS(Int)= 0.03315973 Iteration 8 RMS(Cart)= 0.00001014 RMS(Int)= 0.03315973 Iteration 9 RMS(Cart)= 0.00000067 RMS(Int)= 0.03315973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63688 -0.00014 -0.00037 -0.00866 -0.00054 2.63635 R2 2.64479 0.00003 0.00010 -0.00052 0.01238 2.65717 R3 2.05799 -0.00001 0.00005 -0.00075 -0.00071 2.05728 R4 2.65401 0.00010 0.00027 0.01342 0.00952 2.66353 R5 2.05691 -0.00002 -0.00007 0.00094 0.00087 2.05778 R6 2.65978 0.00056 0.00064 -0.00379 -0.01110 2.64868 R7 2.80656 0.00011 0.00056 0.00526 0.03831 2.84487 R8 2.65106 0.00032 0.00058 0.01701 0.00911 2.66018 R9 2.83474 0.00059 0.00092 0.01982 -0.00649 2.82825 R10 2.63738 -0.00007 -0.00030 -0.00859 -0.00465 2.63273 R11 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R12 2.05670 -0.00001 0.00003 0.00008 0.00010 2.05680 R13 2.08636 0.00011 -0.00012 0.00578 0.00566 2.09202 R14 3.46783 0.00014 0.00153 -0.03624 -0.00858 3.45925 R15 2.09102 -0.00006 -0.00070 0.00428 0.00358 2.09460 R16 2.09920 0.00026 0.00011 0.00282 0.00293 2.10213 R17 2.70716 0.00073 0.00190 -0.00975 -0.03724 2.66992 R18 2.09754 0.00026 0.00047 0.00226 0.00273 2.10027 R19 3.15574 0.00091 0.00236 0.01830 0.00795 3.16369 R20 2.75498 0.00065 0.00103 0.01321 0.01423 2.76921 A1 2.09574 0.00012 0.00020 -0.00806 -0.00165 2.09409 A2 2.09338 -0.00005 0.00010 0.00596 0.00295 2.09633 A3 2.09405 -0.00007 -0.00030 0.00211 -0.00129 2.09276 A4 2.09947 -0.00002 -0.00019 0.01724 0.00591 2.10538 A5 2.09144 0.00002 0.00030 -0.00682 -0.00097 2.09048 A6 2.09226 0.00000 -0.00011 -0.01039 -0.00494 2.08732 A7 2.08858 -0.00001 0.00020 -0.00740 -0.00936 2.07922 A8 2.10576 -0.00018 -0.00031 -0.07547 -0.02874 2.07703 A9 2.08872 0.00019 0.00002 0.08351 0.03796 2.12668 A10 2.08696 -0.00014 -0.00033 -0.01458 0.00981 2.09677 A11 2.12302 0.00025 0.00095 0.11943 0.01454 2.13757 A12 2.07279 -0.00010 -0.00043 -0.10391 -0.02404 2.04874 A13 2.10242 -0.00005 -0.00004 0.01826 -0.00148 2.10095 A14 2.09303 0.00002 -0.00010 -0.01046 -0.00073 2.09230 A15 2.08773 0.00003 0.00014 -0.00779 0.00219 2.08992 A16 2.09302 0.00010 0.00023 -0.00520 -0.00306 2.08997 A17 2.09549 -0.00007 -0.00037 0.00085 -0.00048 2.09501 A18 2.09465 -0.00003 0.00014 0.00437 0.00355 2.09820 A19 1.96440 0.00006 0.00089 -0.02692 -0.01204 1.95237 A20 1.89874 -0.00031 -0.00538 0.08532 0.05975 1.95849 A21 1.94180 -0.00001 0.00084 -0.03072 -0.03399 1.90781 A22 1.91231 0.00009 0.00202 -0.00933 0.00154 1.91385 A23 1.85614 -0.00005 -0.00012 -0.00582 -0.00872 1.84742 A24 1.88882 0.00024 0.00200 -0.01507 -0.00968 1.87913 A25 1.93029 0.00020 0.00247 -0.00361 0.05604 1.98633 A26 2.02690 -0.00027 -0.00106 0.08305 -0.08338 1.94352 A27 1.95816 -0.00013 -0.00143 -0.05630 -0.04076 1.91739 A28 1.81884 -0.00001 -0.00127 -0.08496 -0.02991 1.78893 A29 1.90751 -0.00002 0.00024 0.00031 -0.00780 1.89971 A30 1.81269 0.00024 0.00101 0.06072 0.11142 1.92412 A31 1.70217 0.00045 -0.00138 -0.01924 -0.11169 1.59047 A32 1.87466 -0.00040 -0.00251 0.01478 0.00177 1.87642 A33 1.96423 0.00010 0.00404 -0.02179 -0.00676 1.95747 A34 2.16042 -0.00031 -0.00171 -0.02451 -0.18432 1.97610 D1 0.01308 -0.00007 -0.00343 -0.01201 -0.01579 -0.00271 D2 -3.12443 0.00000 -0.00343 -0.01860 -0.02339 3.13536 D3 -3.13485 -0.00007 -0.00377 -0.00953 -0.01295 3.13539 D4 0.01082 0.00000 -0.00377 -0.01612 -0.02054 -0.00972 D5 -0.00294 0.00002 0.00216 0.00197 0.00482 0.00188 D6 3.13245 0.00000 0.00147 0.00516 0.00704 3.13949 D7 -3.13819 0.00002 0.00250 -0.00053 0.00196 -3.13623 D8 -0.00280 0.00000 0.00181 0.00267 0.00418 0.00137 D9 -0.00729 0.00005 0.00032 0.01084 0.01023 0.00293 D10 -3.13197 0.00016 0.00552 -0.03348 -0.03100 3.12022 D11 3.13022 -0.00002 0.00033 0.01744 0.01782 -3.13515 D12 0.00554 0.00008 0.00552 -0.02688 -0.02341 -0.01786 D13 -0.00852 0.00003 0.00402 0.00048 0.00618 -0.00234 D14 3.10166 0.00022 0.01351 0.03403 0.05403 -3.12749 D15 3.11633 -0.00008 -0.00113 0.04281 0.04796 -3.11890 D16 -0.05668 0.00011 0.00837 0.07636 0.09581 0.03913 D17 0.23659 -0.00007 -0.01411 0.35332 0.34218 0.57877 D18 2.35933 -0.00013 -0.01472 0.38336 0.37900 2.73833 D19 -1.84468 -0.00004 -0.01516 0.40034 0.38320 -1.46148 D20 -2.88809 0.00004 -0.00892 0.30988 0.30027 -2.58782 D21 -0.76534 -0.00002 -0.00953 0.33991 0.33708 -0.42826 D22 1.31383 0.00007 -0.00997 0.35689 0.34129 1.65512 D23 0.01870 -0.00008 -0.00532 -0.01043 -0.01715 0.00155 D24 -3.12170 0.00001 -0.00538 -0.01971 -0.02552 3.13596 D25 -3.09238 -0.00028 -0.01455 -0.04700 -0.06328 3.12753 D26 0.05040 -0.00018 -0.01461 -0.05628 -0.07165 -0.02125 D27 -1.52638 -0.00010 -0.00561 -0.82308 -0.81364 -2.34003 D28 0.54111 -0.00015 -0.00613 -0.87972 -0.86972 -0.32861 D29 2.62207 -0.00013 -0.00670 -0.78132 -0.81392 1.80815 D30 1.58404 0.00009 0.00381 -0.78827 -0.76646 0.81758 D31 -2.63166 0.00004 0.00328 -0.84491 -0.82254 2.82899 D32 -0.55069 0.00006 0.00272 -0.74651 -0.76674 -1.31743 D33 -0.01302 0.00006 0.00223 0.00925 0.01172 -0.00130 D34 3.13477 0.00008 0.00292 0.00607 0.00951 -3.13890 D35 3.12739 -0.00004 0.00229 0.01850 0.02008 -3.13572 D36 -0.00800 -0.00002 0.00298 0.01532 0.01787 0.00987 D37 1.01703 0.00006 0.00872 -0.07892 -0.10053 0.91649 D38 -1.01683 -0.00012 0.00564 -0.05162 -0.05087 -1.06770 D39 -3.11195 -0.00001 0.00762 -0.06282 -0.07381 3.09742 D40 1.13737 -0.00019 0.00454 -0.03551 -0.02414 1.11323 D41 -1.09498 0.00011 0.00968 -0.08304 -0.08861 -1.18359 D42 -3.12884 -0.00007 0.00660 -0.05574 -0.03894 3.11540 D43 -0.05658 0.00007 0.00735 1.21175 1.16358 1.10700 D44 2.07103 0.00015 0.00890 1.19482 1.16611 -3.04604 D45 -2.21504 0.00022 0.00907 1.18606 1.18916 -1.02589 D46 -0.64330 -0.00011 -0.00903 -0.72984 -0.67752 -1.32083 D47 1.31904 -0.00030 -0.01130 -0.72972 -0.72963 0.58941 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.461062 0.001800 NO RMS Displacement 0.348084 0.001200 NO Predicted change in Energy=-8.076974D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885476 -1.022324 0.178952 2 6 0 -1.624565 -1.397259 0.643512 3 6 0 -0.531413 -0.512781 0.546822 4 6 0 -0.726794 0.754010 -0.020276 5 6 0 -2.000193 1.130324 -0.487691 6 6 0 -3.075316 0.249767 -0.389292 7 1 0 0.965664 -2.033855 0.968963 8 1 0 -3.722657 -1.714351 0.252574 9 1 0 -1.482646 -2.381030 1.088287 10 6 0 0.806644 -0.944449 1.084980 11 6 0 0.384128 1.744751 -0.175946 12 1 0 -2.148606 2.118340 -0.923115 13 1 0 -4.058227 0.542441 -0.753795 14 1 0 0.115400 2.775034 0.146124 15 16 0 2.191542 -0.033835 0.307955 16 8 0 1.472658 1.434242 0.669549 17 8 0 2.160614 -0.325542 -1.127789 18 1 0 0.716994 1.775298 -1.235902 19 1 0 0.844127 -0.747452 2.175106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395094 0.000000 3 C 2.436509 1.409479 0.000000 4 C 2.802671 2.423750 1.401619 0.000000 5 C 2.421164 2.794529 2.434611 1.407705 0.000000 6 C 1.406113 2.425707 2.815889 2.430224 1.393181 7 H 4.059383 2.687091 2.175571 3.408108 4.574952 8 H 1.088666 2.157631 3.422630 3.891330 3.406913 9 H 2.154276 1.088932 2.165268 3.410088 3.883449 10 C 3.802460 2.512112 1.505439 2.541218 3.828356 11 C 4.298019 3.818191 2.541074 1.496646 2.481873 12 H 3.409002 3.884375 3.420355 2.167502 1.089860 13 H 2.166530 3.411395 3.904295 3.417786 2.156832 14 H 4.840069 4.547846 3.374709 2.195796 2.753639 15 S 5.173961 4.066227 2.775055 3.040579 4.422552 16 O 5.026802 4.196530 2.796831 2.403365 3.673182 17 O 5.258907 4.314355 3.175907 3.275537 4.454389 18 H 4.775593 4.368090 3.157836 2.145996 2.891179 19 H 4.239118 2.976990 2.144408 3.088994 4.325123 6 7 8 9 10 6 C 0.000000 7 H 4.836249 0.000000 8 H 2.165364 4.753489 0.000000 9 H 3.411881 2.475680 2.482041 0.000000 10 C 4.320792 1.107047 4.669070 2.702707 0.000000 11 C 3.774685 3.990847 5.386530 4.701617 3.000041 12 H 2.152980 5.524433 4.306902 4.973286 4.706020 13 H 1.088410 5.902939 2.493692 4.309707 5.409150 14 H 4.104183 4.952316 5.907334 5.479637 3.897926 15 S 5.320374 2.437169 6.148574 4.429211 1.830555 16 O 4.817489 3.517725 6.089237 4.844117 2.504861 17 O 5.318958 2.956791 6.200570 4.733854 2.666951 18 H 4.174399 4.408278 5.839839 5.245506 3.576528 19 H 4.788801 1.767593 5.048420 3.043621 1.108416 11 12 13 14 15 11 C 0.000000 12 H 2.666941 0.000000 13 H 4.638317 2.481688 0.000000 14 H 1.112398 2.588483 4.818038 0.000000 15 S 2.581525 4.998428 6.365456 3.496613 0.000000 16 O 1.412860 4.014739 5.780304 1.978345 1.674155 17 O 2.889294 4.958208 6.290250 3.926745 1.465405 18 H 1.111413 2.902960 4.955310 1.808697 2.798347 19 H 3.456894 5.173798 5.854516 4.129857 2.410608 16 17 18 19 16 O 0.000000 17 O 2.607786 0.000000 18 H 2.078002 2.551324 0.000000 19 H 2.724250 3.580539 4.244455 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 2.950428 -0.833948 0.132867 2 6 0 1.719607 -1.441642 -0.116288 3 6 0 0.547756 -0.667656 -0.236039 4 6 0 0.633643 0.725180 -0.105022 5 6 0 1.876833 1.336136 0.145674 6 6 0 3.030314 0.563790 0.263645 7 1 0 -0.803519 -2.364928 -0.073468 8 1 0 3.849340 -1.440415 0.229555 9 1 0 1.662539 -2.523852 -0.222762 10 6 0 -0.756359 -1.358745 -0.532733 11 6 0 -0.564646 1.616724 -0.200949 12 1 0 1.939667 2.419949 0.241572 13 1 0 3.989798 1.038632 0.459986 14 1 0 -0.408578 2.511167 -0.843632 15 16 0 -2.200987 -0.369627 0.001707 16 8 0 -1.641563 0.964044 -0.841598 17 8 0 -2.099208 -0.188760 1.452341 18 1 0 -0.867600 1.952563 0.814271 19 1 0 -0.845143 -1.520396 -1.625699 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1709787 0.7487388 0.6343314 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 344.8941988737 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Endo\Endo product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997186 0.073919 0.012348 -0.001755 Ang= 8.60 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) = -0.741675691668E-01 A.U. after 19 cycles NFock= 18 Conv=0.32D-08 -V/T= 0.9978 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 0.001617925 0.003614735 -0.001387849 2 6 0.000103304 0.001003346 -0.000137621 3 6 0.006051538 -0.005792764 0.003627304 4 6 -0.009152430 0.001272841 -0.000810363 5 6 -0.000188659 -0.001973316 0.001282759 6 6 0.000833173 -0.004188605 0.001432240 7 1 -0.001385745 0.001216749 -0.000929725 8 1 0.000225481 0.000300553 0.000092624 9 1 -0.000107773 0.000210999 -0.000442698 10 6 -0.006423695 -0.004923308 -0.003246476 11 6 -0.007623152 0.009595105 -0.003696407 12 1 0.000310597 -0.000547397 -0.000098275 13 1 0.000253996 -0.000259805 0.000311136 14 1 -0.001889369 -0.001093919 -0.000216029 15 16 0.002838674 -0.017378670 0.006904410 16 8 0.012252416 0.013871396 -0.000952969 17 8 0.000712973 0.003107872 -0.000165458 18 1 0.001488003 0.001364896 -0.001427400 19 1 0.000082742 0.000599291 -0.000139202 ------------------------------------------------------------------- Cartesian Forces: Max 0.017378670 RMS 0.004553340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013877957 RMS 0.002947004 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 3.14D-03 DEPred=-8.08D-03 R=-3.89D-01 Trust test=-3.89D-01 RLast= 2.70D+00 DXMaxT set to 1.55D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51880. Iteration 1 RMS(Cart)= 0.09267330 RMS(Int)= 0.06870982 Iteration 2 RMS(Cart)= 0.06283704 RMS(Int)= 0.01309924 Iteration 3 RMS(Cart)= 0.01288354 RMS(Int)= 0.00613449 Iteration 4 RMS(Cart)= 0.00021557 RMS(Int)= 0.00613177 Iteration 5 RMS(Cart)= 0.00000096 RMS(Int)= 0.00613177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63635 -0.00265 -0.00023 0.00000 -0.00169 2.63466 R2 2.65717 -0.00499 -0.00649 0.00000 -0.00874 2.64843 R3 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R4 2.66353 -0.00230 -0.00399 0.00000 -0.00322 2.66031 R5 2.05778 -0.00039 -0.00037 0.00000 -0.00037 2.05742 R6 2.64868 0.00671 0.00566 0.00000 0.00730 2.65598 R7 2.84487 -0.00604 -0.01927 0.00000 -0.02439 2.82047 R8 2.66018 -0.00147 -0.00355 0.00000 -0.00211 2.65807 R9 2.82825 0.00987 0.00481 0.00000 0.00917 2.83742 R10 2.63273 -0.00041 0.00189 0.00000 0.00111 2.63384 R11 2.05954 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R12 2.05680 -0.00040 -0.00007 0.00000 -0.00007 2.05673 R13 2.09202 -0.00130 -0.00228 0.00000 -0.00228 2.08973 R14 3.45925 0.00128 0.00172 0.00000 -0.00211 3.45714 R15 2.09460 -0.00003 -0.00130 0.00000 -0.00130 2.09331 R16 2.10213 -0.00062 -0.00125 0.00000 -0.00125 2.10087 R17 2.66992 0.01388 0.01797 0.00000 0.02314 2.69306 R18 2.10027 0.00184 -0.00130 0.00000 -0.00130 2.09897 R19 3.16369 0.01388 -0.00336 0.00000 -0.00242 3.16127 R20 2.76921 -0.00047 -0.00672 0.00000 -0.00672 2.76250 A1 2.09409 0.00102 0.00033 0.00000 -0.00071 2.09338 A2 2.09633 -0.00048 -0.00120 0.00000 -0.00069 2.09565 A3 2.09276 -0.00054 0.00087 0.00000 0.00139 2.09415 A4 2.10538 0.00061 -0.00180 0.00000 0.00026 2.10564 A5 2.09048 -0.00043 -0.00011 0.00000 -0.00113 2.08934 A6 2.08732 -0.00017 0.00190 0.00000 0.00088 2.08820 A7 2.07922 -0.00059 0.00414 0.00000 0.00426 2.08348 A8 2.07703 -0.00434 0.00959 0.00000 0.00095 2.07798 A9 2.12668 0.00493 -0.01361 0.00000 -0.00497 2.12171 A10 2.09677 -0.00250 -0.00595 0.00000 -0.01008 2.08668 A11 2.13757 0.00020 0.00028 0.00000 0.01860 2.15616 A12 2.04874 0.00229 0.00555 0.00000 -0.00843 2.04031 A13 2.10095 0.00063 0.00196 0.00000 0.00536 2.10631 A14 2.09230 -0.00049 -0.00023 0.00000 -0.00193 2.09037 A15 2.08992 -0.00014 -0.00172 0.00000 -0.00342 2.08650 A16 2.08997 0.00083 0.00120 0.00000 0.00085 2.09081 A17 2.09501 -0.00065 0.00040 0.00000 0.00058 2.09559 A18 2.09820 -0.00019 -0.00160 0.00000 -0.00142 2.09678 A19 1.95237 -0.00092 0.00387 0.00000 0.00159 1.95396 A20 1.95849 0.00144 -0.02255 0.00000 -0.01899 1.93949 A21 1.90781 -0.00091 0.01479 0.00000 0.01532 1.92313 A22 1.91385 0.00048 -0.00215 0.00000 -0.00462 1.90924 A23 1.84742 0.00077 0.00400 0.00000 0.00443 1.85185 A24 1.87913 -0.00092 0.00335 0.00000 0.00373 1.88287 A25 1.98633 0.00105 -0.03000 0.00000 -0.03819 1.94815 A26 1.94352 -0.00356 0.04820 0.00000 0.07934 2.02286 A27 1.91739 0.00013 0.01803 0.00000 0.01166 1.92905 A28 1.78893 0.00214 0.00988 0.00000 -0.00041 1.78852 A29 1.89971 -0.00030 0.00408 0.00000 0.00610 1.90581 A30 1.92412 0.00069 -0.05314 0.00000 -0.06262 1.86149 A31 1.59047 0.00320 0.05735 0.00000 0.07406 1.66453 A32 1.87642 0.00012 0.00093 0.00000 0.00201 1.87844 A33 1.95747 -0.00409 0.00053 0.00000 -0.00127 1.95620 A34 1.97610 0.00050 0.09309 0.00000 0.12650 2.10260 D1 -0.00271 0.00007 0.00889 0.00000 0.00883 0.00612 D2 3.13536 0.00022 0.01216 0.00000 0.01252 -3.13531 D3 3.13539 0.00003 0.00758 0.00000 0.00737 -3.14042 D4 -0.00972 0.00018 0.01084 0.00000 0.01106 0.00134 D5 0.00188 -0.00004 -0.00328 0.00000 -0.00356 -0.00168 D6 3.13949 -0.00008 -0.00411 0.00000 -0.00410 3.13539 D7 -3.13623 0.00000 -0.00196 0.00000 -0.00210 -3.13833 D8 0.00137 -0.00004 -0.00279 0.00000 -0.00263 -0.00126 D9 0.00293 0.00001 -0.00466 0.00000 -0.00411 -0.00117 D10 3.12022 0.00016 0.01253 0.00000 0.01340 3.13362 D11 -3.13515 -0.00014 -0.00792 0.00000 -0.00779 3.14025 D12 -0.01786 0.00001 0.00927 0.00000 0.00972 -0.00814 D13 -0.00234 -0.00012 -0.00509 0.00000 -0.00576 -0.00809 D14 -3.12749 0.00081 -0.02844 0.00000 -0.03048 3.12521 D15 -3.11890 -0.00014 -0.02266 0.00000 -0.02381 3.14048 D16 0.03913 0.00079 -0.04601 0.00000 -0.04853 -0.00940 D17 0.57877 -0.00027 -0.14600 0.00000 -0.14702 0.43176 D18 2.73833 0.00076 -0.16247 0.00000 -0.16594 2.57240 D19 -1.46148 -0.00010 -0.16308 0.00000 -0.16327 -1.62474 D20 -2.58782 -0.00019 -0.12843 0.00000 -0.12897 -2.71679 D21 -0.42826 0.00083 -0.14489 0.00000 -0.14789 -0.57615 D22 1.65512 -0.00003 -0.14551 0.00000 -0.14522 1.50989 D23 0.00155 0.00016 0.01071 0.00000 0.01105 0.01260 D24 3.13596 0.00044 0.01434 0.00000 0.01424 -3.13298 D25 3.12753 -0.00074 0.03298 0.00000 0.03441 -3.12124 D26 -0.02125 -0.00047 0.03661 0.00000 0.03761 0.01636 D27 -2.34003 -0.00124 0.36229 0.00000 0.35925 -1.98078 D28 -0.32861 -0.00024 0.38670 0.00000 0.38625 0.05764 D29 1.80815 -0.00168 0.36522 0.00000 0.36953 2.17768 D30 0.81758 -0.00029 0.33937 0.00000 0.33516 1.15273 D31 2.82899 0.00071 0.36377 0.00000 0.36216 -3.09204 D32 -1.31743 -0.00073 0.34230 0.00000 0.34543 -0.97200 D33 -0.00130 -0.00008 -0.00656 0.00000 -0.00640 -0.00770 D34 -3.13890 -0.00004 -0.00574 0.00000 -0.00587 3.13841 D35 -3.13572 -0.00036 -0.01019 0.00000 -0.00959 3.13788 D36 0.00987 -0.00031 -0.00936 0.00000 -0.00906 0.00081 D37 0.91649 -0.00275 0.04040 0.00000 0.04552 0.96201 D38 -1.06770 0.00044 0.01758 0.00000 0.01878 -1.04892 D39 3.09742 -0.00255 0.02825 0.00000 0.03084 3.12826 D40 1.11323 0.00065 0.00542 0.00000 0.00411 1.11733 D41 -1.18359 -0.00188 0.03368 0.00000 0.03569 -1.14790 D42 3.11540 0.00131 0.01085 0.00000 0.00895 3.12436 D43 1.10700 -0.00570 -0.51736 0.00000 -0.51263 0.59437 D44 -3.04604 -0.00497 -0.52104 0.00000 -0.51699 2.72015 D45 -1.02589 -0.00391 -0.53334 0.00000 -0.53548 -1.56136 D46 -1.32083 0.00469 0.30317 0.00000 0.29396 -1.02686 D47 0.58941 0.00556 0.33105 0.00000 0.32962 0.91903 Item Value Threshold Converged? Maximum Force 0.013878 0.000450 NO RMS Force 0.002947 0.000300 NO Maximum Displacement 0.710822 0.001800 NO RMS Displacement 0.158422 0.001200 NO Predicted change in Energy=-3.783387D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.860365 -1.039957 0.139662 2 6 0 -1.609603 -1.394104 0.643622 3 6 0 -0.528437 -0.494932 0.577296 4 6 0 -0.718458 0.769952 -0.005236 5 6 0 -1.981123 1.113762 -0.520958 6 6 0 -3.047413 0.219301 -0.446390 7 1 0 0.909183 -2.006395 1.154665 8 1 0 -3.690412 -1.742290 0.196816 9 1 0 -1.467003 -2.375552 1.092814 10 6 0 0.792440 -0.906879 1.136964 11 6 0 0.362200 1.807461 -0.106498 12 1 0 -2.130174 2.090550 -0.980634 13 1 0 -4.021443 0.495702 -0.845665 14 1 0 0.136999 2.696214 0.522275 15 16 0 2.170323 -0.164939 0.189431 16 8 0 1.648404 1.414700 0.365044 17 8 0 2.058708 -0.630241 -1.191888 18 1 0 0.494630 2.130248 -1.161005 19 1 0 0.883420 -0.571274 2.188705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394202 0.000000 3 C 2.434432 1.407774 0.000000 4 C 2.807941 2.428640 1.405484 0.000000 5 C 2.418262 2.789922 2.429888 1.406590 0.000000 6 C 1.401491 2.420434 2.811281 2.433487 1.393770 7 H 4.021657 2.642035 2.164400 3.420920 4.571320 8 H 1.088814 2.156533 3.420343 3.896754 3.404982 9 H 2.152619 1.088737 2.164115 3.414708 3.878646 10 C 3.788840 2.500118 1.492530 2.529664 3.811082 11 C 4.307356 3.834150 2.561606 1.501500 2.478741 12 H 3.404162 3.879693 3.417225 2.165253 1.089786 13 H 2.162689 3.406804 3.899650 3.419246 2.156465 14 H 4.805160 4.449275 3.260253 2.172685 2.842346 15 S 5.106461 4.000622 2.746387 3.042527 4.401616 16 O 5.138593 4.310637 2.903512 2.480896 3.748203 17 O 5.112551 4.172421 3.137140 3.328865 4.451060 18 H 4.795616 4.483920 3.310579 2.158192 2.751774 19 H 4.293502 3.046226 2.143783 3.029567 4.288032 6 7 8 9 10 6 C 0.000000 7 H 4.813705 0.000000 8 H 2.162175 4.705688 0.000000 9 H 3.405893 2.405486 2.479391 0.000000 10 C 4.303459 1.105838 4.655937 2.695188 0.000000 11 C 3.776670 4.054038 5.395961 4.720375 3.016446 12 H 2.151352 5.530113 4.302487 4.968406 4.691532 13 H 1.088372 5.879872 2.490975 4.304296 5.391802 14 H 4.148962 4.807361 5.869865 5.349875 3.713452 15 S 5.270358 2.431689 6.069291 4.351212 1.829440 16 O 4.913054 3.588014 6.204662 4.959982 2.591961 17 O 5.229719 2.953222 6.018100 4.549353 2.665242 18 H 4.087598 4.758782 5.861297 5.406472 3.820143 19 H 4.797935 1.769032 5.124337 3.159254 1.107730 11 12 13 14 15 11 C 0.000000 12 H 2.656348 0.000000 13 H 4.635020 2.477632 0.000000 14 H 1.111734 2.786689 4.899608 0.000000 15 S 2.692070 4.995053 6.312356 3.525817 0.000000 16 O 1.425108 4.067588 5.870055 1.987798 1.672872 17 O 3.162057 4.999407 6.193211 4.206736 1.461851 18 H 1.110727 2.631293 4.813118 1.811532 3.146348 19 H 3.346342 5.119743 5.865451 3.743076 2.412120 16 17 18 19 16 O 0.000000 17 O 2.602725 0.000000 18 H 2.042555 3.172948 0.000000 19 H 2.802683 3.579552 4.320872 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 2.910720 -0.871271 0.138540 2 6 0 1.681742 -1.436808 -0.198482 3 6 0 0.536584 -0.630912 -0.343299 4 6 0 0.640103 0.756418 -0.143345 5 6 0 1.881945 1.316165 0.207381 6 6 0 3.011767 0.511456 0.343551 7 1 0 -0.791833 -2.337896 -0.421677 8 1 0 3.790699 -1.503229 0.247078 9 1 0 1.606296 -2.512149 -0.351123 10 6 0 -0.758889 -1.272181 -0.715011 11 6 0 -0.514462 1.704599 -0.293130 12 1 0 1.964365 2.390420 0.371134 13 1 0 3.968909 0.954361 0.612379 14 1 0 -0.368920 2.394735 -1.152480 15 16 0 -2.172088 -0.390114 0.041082 16 8 0 -1.775250 1.108758 -0.586933 17 8 0 -2.000622 -0.440959 1.491952 18 1 0 -0.652182 2.300151 0.634267 19 1 0 -0.893999 -1.251761 -1.814281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0763986 0.7570745 0.6363594 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 343.8941767160 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Endo\Endo product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027593 0.004467 -0.000668 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999404 -0.034034 -0.005763 0.000987 Ang= -3.96 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) = -0.776539598760E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 0.9977 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 0.000527812 0.000881347 -0.000442731 2 6 0.000025135 0.000317861 -0.000124912 3 6 0.001823713 -0.001031311 0.000604626 4 6 -0.001909558 -0.000583159 0.002063690 5 6 0.000027039 -0.000353239 0.000572454 6 6 0.000331733 -0.001152746 0.000251141 7 1 -0.000368333 0.000263929 -0.000349828 8 1 0.000067820 0.000079386 0.000028078 9 1 -0.000031657 0.000015212 -0.000134329 10 6 -0.002001335 -0.000644583 -0.001297888 11 6 -0.000710424 0.001530046 -0.002165393 12 1 0.000104522 -0.000118962 -0.000073583 13 1 0.000076607 -0.000059121 0.000080398 14 1 -0.000286967 -0.000192723 0.000247249 15 16 -0.000534789 -0.004141035 0.001276026 16 8 0.002230923 0.003871002 0.000243516 17 8 0.000205515 0.000605927 -0.000110013 18 1 0.000353138 0.000421072 -0.000738186 19 1 0.000069107 0.000291097 0.000069685 ------------------------------------------------------------------- Cartesian Forces: Max 0.004141035 RMS 0.001116039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003584346 RMS 0.000721250 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00866 0.01597 0.01620 0.01725 Eigenvalues --- 0.02012 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02520 0.04399 0.05874 0.06565 0.07097 Eigenvalues --- 0.07570 0.09839 0.10705 0.12175 0.12358 Eigenvalues --- 0.15453 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20382 0.21736 0.22001 0.22687 0.23082 Eigenvalues --- 0.24282 0.24714 0.32494 0.32557 0.32893 Eigenvalues --- 0.33161 0.33229 0.34856 0.34901 0.34919 Eigenvalues --- 0.34998 0.35005 0.38371 0.39562 0.41447 Eigenvalues --- 0.43926 0.45745 0.46106 0.46435 0.50220 Eigenvalues --- 0.91972 RFO step: Lambda=-1.84941181D-04 EMin= 2.75353805D-04 Quartic linear search produced a step of -0.10158. Iteration 1 RMS(Cart)= 0.01841005 RMS(Int)= 0.00052619 Iteration 2 RMS(Cart)= 0.00028916 RMS(Int)= 0.00047723 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00047723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63466 -0.00087 0.00013 -0.00157 -0.00156 2.63310 R2 2.64843 -0.00140 -0.00038 -0.00146 -0.00202 2.64641 R3 2.05756 -0.00010 0.00003 -0.00022 -0.00019 2.05737 R4 2.66031 -0.00066 -0.00045 -0.00040 -0.00079 2.65951 R5 2.05742 -0.00007 -0.00003 -0.00004 -0.00007 2.05734 R6 2.65598 0.00040 0.00037 -0.00257 -0.00211 2.65387 R7 2.82047 -0.00284 -0.00129 -0.00426 -0.00597 2.81450 R8 2.65807 -0.00048 -0.00048 -0.00050 -0.00086 2.65721 R9 2.83742 0.00247 0.00001 0.00321 0.00354 2.84096 R10 2.63384 -0.00018 0.00026 -0.00083 -0.00063 2.63321 R11 2.05940 -0.00009 -0.00001 -0.00014 -0.00015 2.05924 R12 2.05673 -0.00011 -0.00001 -0.00019 -0.00020 2.05653 R13 2.08973 -0.00031 -0.00022 -0.00041 -0.00062 2.08911 R14 3.45714 -0.00033 0.00055 -0.00265 -0.00241 3.45473 R15 2.09331 0.00016 -0.00012 0.00079 0.00067 2.09398 R16 2.10087 0.00004 -0.00012 0.00026 0.00015 2.10102 R17 2.69306 0.00235 0.00117 0.00110 0.00270 2.69576 R18 2.09897 0.00087 -0.00012 0.00235 0.00222 2.10119 R19 3.16127 0.00358 -0.00041 0.00730 0.00702 3.16829 R20 2.76250 -0.00010 -0.00063 0.00106 0.00043 2.76293 A1 2.09338 0.00010 0.00014 -0.00052 -0.00047 2.09291 A2 2.09565 -0.00005 -0.00017 0.00046 0.00033 2.09598 A3 2.09415 -0.00005 0.00003 0.00007 0.00015 2.09429 A4 2.10564 0.00008 -0.00038 0.00077 0.00054 2.10618 A5 2.08934 -0.00009 0.00009 -0.00042 -0.00041 2.08894 A6 2.08820 0.00001 0.00028 -0.00034 -0.00013 2.08807 A7 2.08348 0.00015 0.00038 0.00001 0.00042 2.08390 A8 2.07798 -0.00100 0.00178 -0.00551 -0.00437 2.07361 A9 2.12171 0.00084 -0.00216 0.00546 0.00392 2.12562 A10 2.08668 -0.00068 -0.00014 -0.00070 -0.00118 2.08551 A11 2.15616 0.00081 -0.00183 0.00427 0.00376 2.15992 A12 2.04031 -0.00012 0.00194 -0.00343 -0.00260 2.03771 A13 2.10631 0.00020 -0.00016 0.00083 0.00094 2.10725 A14 2.09037 -0.00016 0.00015 -0.00089 -0.00088 2.08950 A15 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A16 2.09081 0.00014 0.00015 -0.00034 -0.00021 2.09060 A17 2.09559 -0.00012 0.00002 -0.00018 -0.00015 2.09544 A18 2.09678 -0.00002 -0.00017 0.00052 0.00036 2.09714 A19 1.95396 -0.00040 0.00060 -0.00325 -0.00284 1.95112 A20 1.93949 0.00005 -0.00249 0.00629 0.00407 1.94356 A21 1.92313 0.00011 0.00134 -0.00280 -0.00140 1.92173 A22 1.90924 0.00027 0.00005 0.00032 0.00021 1.90945 A23 1.85185 0.00023 0.00033 0.00164 0.00200 1.85385 A24 1.88287 -0.00024 0.00028 -0.00242 -0.00215 1.88072 A25 1.94815 -0.00011 -0.00199 0.00199 -0.00068 1.94747 A26 2.02286 -0.00096 0.00138 -0.00825 -0.00446 2.01839 A27 1.92905 0.00049 0.00235 -0.00053 0.00136 1.93042 A28 1.78852 0.00003 0.00198 -0.00390 -0.00271 1.78581 A29 1.90581 0.00003 0.00018 0.00152 0.00184 1.90765 A30 1.86149 0.00054 -0.00404 0.00966 0.00485 1.86635 A31 1.66453 0.00128 0.00371 -0.00110 0.00394 1.66848 A32 1.87844 0.00016 -0.00002 0.00119 0.00124 1.87968 A33 1.95620 -0.00078 0.00023 -0.00449 -0.00441 1.95179 A34 2.10260 -0.00162 0.00538 -0.01729 -0.00926 2.09334 D1 0.00612 0.00001 0.00084 -0.00341 -0.00257 0.00355 D2 -3.13531 0.00014 0.00111 -0.00277 -0.00164 -3.13695 D3 -3.14042 -0.00003 0.00073 -0.00205 -0.00132 3.14144 D4 0.00134 0.00010 0.00100 -0.00141 -0.00040 0.00094 D5 -0.00168 -0.00003 -0.00028 0.00156 0.00126 -0.00042 D6 3.13539 -0.00005 -0.00039 0.00132 0.00094 3.13633 D7 -3.13833 0.00001 -0.00017 0.00020 0.00002 -3.13832 D8 -0.00126 -0.00001 -0.00028 -0.00004 -0.00031 -0.00157 D9 -0.00117 0.00003 -0.00049 0.00109 0.00062 -0.00055 D10 3.13362 0.00030 0.00109 -0.00411 -0.00297 3.13065 D11 3.14025 -0.00010 -0.00076 0.00045 -0.00030 3.13995 D12 -0.00814 0.00016 0.00083 -0.00475 -0.00390 -0.01204 D13 -0.00809 -0.00005 -0.00041 0.00304 0.00260 -0.00549 D14 3.12521 0.00048 -0.00247 0.02364 0.02106 -3.13691 D15 3.14048 -0.00032 -0.00202 0.00842 0.00634 -3.13637 D16 -0.00940 0.00021 -0.00408 0.02902 0.02480 0.01540 D17 0.43176 -0.00003 -0.01365 0.02560 0.01190 0.44365 D18 2.57240 0.00007 -0.01495 0.02825 0.01309 2.58549 D19 -1.62474 -0.00013 -0.01535 0.02743 0.01209 -1.61265 D20 -2.71679 0.00024 -0.01204 0.02026 0.00820 -2.70859 D21 -0.57615 0.00034 -0.01335 0.02291 0.00939 -0.56676 D22 1.50989 0.00013 -0.01374 0.02209 0.00839 1.51829 D23 0.01260 0.00003 0.00098 -0.00491 -0.00392 0.00868 D24 -3.13298 0.00021 0.00136 0.00111 0.00245 -3.13053 D25 -3.12124 -0.00047 0.00296 -0.02420 -0.02115 3.14080 D26 0.01636 -0.00029 0.00335 -0.01819 -0.01477 0.00159 D27 -1.98078 -0.00035 0.03444 -0.08130 -0.04709 -2.02786 D28 0.05764 -0.00106 0.03648 -0.09062 -0.05418 0.00346 D29 2.17768 -0.00066 0.03397 -0.08423 -0.04991 2.12777 D30 1.15273 0.00016 0.03240 -0.06119 -0.02908 1.12365 D31 -3.09204 -0.00054 0.03444 -0.07051 -0.03618 -3.12821 D32 -0.97200 -0.00014 0.03193 -0.06412 -0.03191 -1.00391 D33 -0.00770 0.00000 -0.00063 0.00261 0.00199 -0.00571 D34 3.13841 0.00003 -0.00053 0.00284 0.00231 3.14073 D35 3.13788 -0.00018 -0.00102 -0.00339 -0.00438 3.13350 D36 0.00081 -0.00015 -0.00091 -0.00316 -0.00405 -0.00325 D37 0.96201 -0.00001 0.00329 -0.01752 -0.01382 0.94819 D38 -1.04892 0.00028 0.00153 -0.01255 -0.01093 -1.05986 D39 3.12826 -0.00030 0.00240 -0.01712 -0.01449 3.11377 D40 1.11733 -0.00001 0.00064 -0.01215 -0.01160 1.10573 D41 -1.14790 -0.00002 0.00297 -0.01633 -0.01317 -1.16107 D42 3.12436 0.00027 0.00121 -0.01136 -0.01029 3.11407 D43 0.59437 -0.00019 -0.04923 0.09253 0.04369 0.63806 D44 2.72015 -0.00084 -0.04950 0.08760 0.03846 2.75861 D45 -1.56136 -0.00059 -0.05003 0.09129 0.04117 -1.52019 D46 -1.02686 0.00044 0.02950 -0.04113 -0.01234 -1.03920 D47 0.91903 0.00102 0.03134 -0.04149 -0.01026 0.90877 Item Value Threshold Converged? Maximum Force 0.003584 0.000450 NO RMS Force 0.000721 0.000300 NO Maximum Displacement 0.087050 0.001800 NO RMS Displacement 0.018393 0.001200 NO Predicted change in Energy=-9.157916D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.860048 -1.040234 0.140313 2 6 0 -1.608414 -1.395167 0.639244 3 6 0 -0.528472 -0.494990 0.575594 4 6 0 -0.720247 0.772292 0.001603 5 6 0 -1.985255 1.118202 -0.505659 6 6 0 -3.050105 0.222209 -0.435267 7 1 0 0.903119 -2.011734 1.134916 8 1 0 -3.688854 -1.744120 0.194338 9 1 0 -1.463695 -2.379179 1.082010 10 6 0 0.787593 -0.912280 1.134219 11 6 0 0.364250 1.806071 -0.122089 12 1 0 -2.135532 2.096658 -0.961180 13 1 0 -4.025411 0.500049 -0.830118 14 1 0 0.133598 2.714345 0.476209 15 16 0 2.172646 -0.156636 0.210742 16 8 0 1.641923 1.424202 0.384597 17 8 0 2.082542 -0.610960 -1.176034 18 1 0 0.510683 2.094208 -1.185980 19 1 0 0.871557 -0.591608 2.191561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393377 0.000000 3 C 2.433723 1.407354 0.000000 4 C 2.807711 2.427614 1.404368 0.000000 5 C 2.416897 2.787443 2.427698 1.406134 0.000000 6 C 1.400420 2.418461 2.809777 2.433451 1.393436 7 H 4.011792 2.633181 2.159353 3.416215 4.564066 8 H 1.088712 2.155908 3.419605 3.896422 3.403695 9 H 2.151597 1.088698 2.163623 3.413468 3.876131 10 C 3.782791 2.493798 1.489368 2.528672 3.807984 11 C 4.308875 3.836529 2.564877 1.503374 2.477996 12 H 3.402691 3.877119 3.414814 2.164238 1.089705 13 H 2.161546 3.404812 3.898040 3.419062 2.156299 14 H 4.813690 4.466462 3.278422 2.173907 2.828653 15 S 5.110158 4.001748 2.746569 3.045567 4.407560 16 O 5.138178 4.310265 2.903514 2.480226 3.747348 17 O 5.132860 4.187287 3.146275 3.340037 4.470613 18 H 4.790157 4.471885 3.299536 2.161713 2.764983 19 H 4.281794 3.034081 2.140272 3.031498 4.284836 6 7 8 9 10 6 C 0.000000 7 H 4.804577 0.000000 8 H 2.161216 4.694946 0.000000 9 H 3.403828 2.395751 2.478426 0.000000 10 C 4.298636 1.105508 4.649076 2.687530 0.000000 11 C 3.776840 4.055376 5.397373 4.723087 3.024393 12 H 2.150950 5.523215 4.301117 4.965794 4.689249 13 H 1.088267 5.870334 2.489795 4.302160 5.386864 14 H 4.144574 4.833414 5.879499 5.372367 3.743407 15 S 5.276170 2.430471 6.072689 4.349917 1.828163 16 O 4.912443 3.593671 6.204164 4.959532 2.598261 17 O 5.252330 2.948508 6.039121 4.560829 2.665513 18 H 4.092329 4.732793 5.854413 5.390097 3.807752 19 H 4.789776 1.770382 5.110237 3.143232 1.108085 11 12 13 14 15 11 C 0.000000 12 H 2.652814 0.000000 13 H 4.634234 2.477495 0.000000 14 H 1.111811 2.756188 4.889474 0.000000 15 S 2.689477 5.001112 6.319061 3.531391 0.000000 16 O 1.426535 4.066015 5.869265 1.986935 1.676586 17 O 3.147279 5.016922 6.217805 4.193560 1.462079 18 H 1.111904 2.655747 4.821216 1.813736 3.127180 19 H 3.370341 5.119485 5.856838 3.796886 2.409498 16 17 18 19 16 O 0.000000 17 O 2.602229 0.000000 18 H 2.048250 3.128702 0.000000 19 H 2.814618 3.578765 4.330315 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 2.912966 -0.870876 0.141740 2 6 0 1.683204 -1.437040 -0.187873 3 6 0 0.538259 -0.631875 -0.334344 4 6 0 0.642372 0.755696 -0.144453 5 6 0 1.886322 1.316483 0.195132 6 6 0 3.015770 0.512389 0.334573 7 1 0 -0.782134 -2.339555 -0.390895 8 1 0 3.792569 -1.502742 0.252816 9 1 0 1.606596 -2.513342 -0.332682 10 6 0 -0.752048 -1.278937 -0.701271 11 6 0 -0.516301 1.705304 -0.270362 12 1 0 1.969145 2.391433 0.353505 13 1 0 3.974051 0.956477 0.596887 14 1 0 -0.368162 2.422582 -1.106838 15 16 0 -2.173438 -0.391617 0.029819 16 8 0 -1.770083 1.109384 -0.598863 17 8 0 -2.021833 -0.430753 1.483491 18 1 0 -0.664138 2.269894 0.676060 19 1 0 -0.880863 -1.274777 -1.801835 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0826662 0.7559635 0.6345897 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 343.8649932552 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Endo\Endo product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001020 0.000916 0.000073 Ang= 0.16 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) = -0.777940767760E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 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 -0.000109569 0.000216292 -0.000174512 2 6 -0.000185524 -0.000350325 0.000159688 3 6 0.000730920 -0.000688247 0.000565253 4 6 -0.000927698 0.000633047 0.000426047 5 6 -0.000108542 0.000100537 -0.000058683 6 6 -0.000170119 -0.000363636 -0.000013297 7 1 0.000032101 -0.000105783 -0.000173181 8 1 -0.000013383 -0.000035904 0.000005515 9 1 -0.000023906 -0.000088575 -0.000086871 10 6 -0.000163570 -0.000514221 -0.000620307 11 6 -0.000385764 0.000760763 -0.001045414 12 1 -0.000023885 0.000041331 0.000024140 13 1 -0.000013140 0.000038583 0.000032005 14 1 -0.000244411 -0.000151877 0.000001917 15 16 0.000029686 -0.003192392 0.001156524 16 8 0.001156299 0.002961523 -0.000399004 17 8 0.000063238 0.000624818 -0.000077825 18 1 0.000221482 -0.000017273 0.000054817 19 1 0.000135786 0.000131340 0.000223187 ------------------------------------------------------------------- Cartesian Forces: Max 0.003192392 RMS 0.000703479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002633497 RMS 0.000420429 Search for a local minimum. Step number 9 out of a maximum of 111 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 8 9 DE= -1.40D-04 DEPred=-9.16D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 2.6107D-01 4.2484D-01 Trust test= 1.53D+00 RLast= 1.42D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00846 0.01151 0.01615 0.01730 Eigenvalues --- 0.02013 0.02097 0.02119 0.02120 0.02131 Eigenvalues --- 0.02520 0.04466 0.05923 0.06301 0.06739 Eigenvalues --- 0.07102 0.09931 0.10727 0.12132 0.12337 Eigenvalues --- 0.14929 0.15994 0.15999 0.16002 0.16005 Eigenvalues --- 0.19905 0.21145 0.22000 0.22704 0.22976 Eigenvalues --- 0.24435 0.24700 0.31893 0.32505 0.32657 Eigenvalues --- 0.33169 0.33296 0.33787 0.34867 0.34935 Eigenvalues --- 0.34998 0.35037 0.37191 0.39718 0.41572 Eigenvalues --- 0.42615 0.44734 0.45814 0.46181 0.54948 Eigenvalues --- 0.91971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.60532619D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98441 -0.98441 Iteration 1 RMS(Cart)= 0.03629185 RMS(Int)= 0.00084381 Iteration 2 RMS(Cart)= 0.00101396 RMS(Int)= 0.00027802 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00027802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00017 -0.00154 0.00172 0.00025 2.63335 R2 2.64641 -0.00011 -0.00199 0.00136 -0.00051 2.64590 R3 2.05737 0.00003 -0.00019 0.00038 0.00019 2.05756 R4 2.65951 0.00048 -0.00078 0.00315 0.00232 2.66183 R5 2.05734 0.00004 -0.00007 0.00046 0.00039 2.05773 R6 2.65387 0.00133 -0.00208 0.00255 0.00023 2.65410 R7 2.81450 -0.00014 -0.00588 0.00378 -0.00196 2.81253 R8 2.65721 0.00029 -0.00085 0.00158 0.00067 2.65788 R9 2.84096 0.00128 0.00349 0.00082 0.00403 2.84499 R10 2.63321 0.00029 -0.00062 0.00110 0.00053 2.63374 R11 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R12 2.05653 0.00001 -0.00020 0.00028 0.00009 2.05661 R13 2.08911 0.00011 -0.00061 0.00144 0.00083 2.08993 R14 3.45473 -0.00019 -0.00238 -0.00293 -0.00506 3.44966 R15 2.09398 0.00026 0.00066 0.00193 0.00259 2.09656 R16 2.10102 -0.00007 0.00014 0.00009 0.00023 2.10125 R17 2.69576 0.00132 0.00266 0.00128 0.00379 2.69955 R18 2.10119 -0.00003 0.00219 -0.00122 0.00097 2.10217 R19 3.16829 0.00263 0.00691 0.00755 0.01455 3.18284 R20 2.76293 -0.00012 0.00043 -0.00005 0.00038 2.76331 A1 2.09291 0.00015 -0.00047 0.00015 -0.00028 2.09262 A2 2.09598 -0.00009 0.00033 -0.00033 -0.00002 2.09596 A3 2.09429 -0.00006 0.00014 0.00018 0.00030 2.09460 A4 2.10618 0.00002 0.00053 0.00054 0.00093 2.10711 A5 2.08894 -0.00007 -0.00040 -0.00079 -0.00113 2.08781 A6 2.08807 0.00005 -0.00013 0.00025 0.00018 2.08825 A7 2.08390 -0.00015 0.00042 -0.00147 -0.00099 2.08292 A8 2.07361 -0.00019 -0.00430 -0.00126 -0.00501 2.06860 A9 2.12562 0.00034 0.00385 0.00272 0.00594 2.13157 A10 2.08551 -0.00026 -0.00116 0.00055 -0.00044 2.08507 A11 2.15992 0.00020 0.00370 0.00137 0.00387 2.16379 A12 2.03771 0.00006 -0.00256 -0.00195 -0.00383 2.03389 A13 2.10725 0.00010 0.00092 0.00042 0.00117 2.10841 A14 2.08950 -0.00004 -0.00086 0.00006 -0.00072 2.08877 A15 2.08644 -0.00006 -0.00006 -0.00049 -0.00047 2.08597 A16 2.09060 0.00014 -0.00021 -0.00018 -0.00038 2.09022 A17 2.09544 -0.00005 -0.00015 0.00062 0.00047 2.09590 A18 2.09714 -0.00009 0.00036 -0.00044 -0.00009 2.09705 A19 1.95112 -0.00003 -0.00280 0.00033 -0.00238 1.94874 A20 1.94356 0.00000 0.00400 0.00655 0.01019 1.95375 A21 1.92173 0.00011 -0.00138 -0.00028 -0.00153 1.92020 A22 1.90945 0.00007 0.00021 -0.00369 -0.00324 1.90621 A23 1.85385 0.00007 0.00197 -0.00005 0.00187 1.85572 A24 1.88072 -0.00022 -0.00211 -0.00335 -0.00549 1.87523 A25 1.94747 -0.00012 -0.00067 -0.00058 -0.00082 1.94665 A26 2.01839 -0.00016 -0.00439 0.00036 -0.00543 2.01296 A27 1.93042 0.00011 0.00134 -0.00219 -0.00065 1.92977 A28 1.78581 -0.00002 -0.00267 0.00154 -0.00078 1.78502 A29 1.90765 0.00006 0.00181 0.00154 0.00327 1.91091 A30 1.86635 0.00013 0.00478 -0.00029 0.00499 1.87134 A31 1.66848 0.00082 0.00388 0.00615 0.00940 1.67788 A32 1.87968 0.00018 0.00122 0.00093 0.00218 1.88185 A33 1.95179 -0.00078 -0.00434 -0.01025 -0.01442 1.93737 A34 2.09334 -0.00079 -0.00911 -0.00462 -0.01465 2.07869 D1 0.00355 0.00003 -0.00253 -0.00151 -0.00402 -0.00048 D2 -3.13695 0.00010 -0.00162 0.00102 -0.00058 -3.13753 D3 3.14144 -0.00001 -0.00130 -0.00030 -0.00160 3.13983 D4 0.00094 0.00007 -0.00039 0.00223 0.00184 0.00278 D5 -0.00042 0.00001 0.00124 0.00369 0.00494 0.00451 D6 3.13633 -0.00001 0.00092 0.00343 0.00435 3.14067 D7 -3.13832 0.00004 0.00002 0.00249 0.00252 -3.13580 D8 -0.00157 0.00003 -0.00030 0.00223 0.00193 0.00036 D9 -0.00055 -0.00003 0.00061 -0.00311 -0.00253 -0.00308 D10 3.13065 0.00017 -0.00292 -0.00419 -0.00705 3.12360 D11 3.13995 -0.00010 -0.00030 -0.00564 -0.00597 3.13398 D12 -0.01204 0.00009 -0.00383 -0.00672 -0.01050 -0.02253 D13 -0.00549 -0.00001 0.00256 0.00551 0.00808 0.00259 D14 -3.13691 0.00025 0.02074 0.00985 0.03076 -3.10615 D15 -3.13637 -0.00020 0.00624 0.00664 0.01284 -3.12353 D16 0.01540 0.00006 0.02441 0.01098 0.03552 0.05092 D17 0.44365 0.00006 0.01171 0.01883 0.03063 0.47428 D18 2.58549 0.00012 0.01288 0.01904 0.03212 2.61760 D19 -1.61265 -0.00008 0.01190 0.01887 0.03078 -1.58188 D20 -2.70859 0.00026 0.00807 0.01770 0.02593 -2.68266 D21 -0.56676 0.00032 0.00924 0.01792 0.02741 -0.53935 D22 1.51829 0.00012 0.00826 0.01774 0.02607 1.54436 D23 0.00868 0.00005 -0.00386 -0.00337 -0.00724 0.00144 D24 -3.13053 0.00004 0.00241 -0.00464 -0.00223 -3.13276 D25 3.14080 -0.00020 -0.02082 -0.00740 -0.02821 3.11258 D26 0.00159 -0.00020 -0.01454 -0.00866 -0.02320 -0.02162 D27 -2.02786 -0.00035 -0.04635 -0.03859 -0.08491 -2.11277 D28 0.00346 -0.00057 -0.05334 -0.03677 -0.09019 -0.08673 D29 2.12777 -0.00043 -0.04914 -0.03863 -0.08806 2.03970 D30 1.12365 -0.00009 -0.02863 -0.03437 -0.06286 1.06079 D31 -3.12821 -0.00032 -0.03561 -0.03255 -0.06814 3.08683 D32 -1.00391 -0.00017 -0.03141 -0.03441 -0.06601 -1.06992 D33 -0.00571 -0.00005 0.00196 -0.00125 0.00070 -0.00501 D34 3.14073 -0.00003 0.00228 -0.00099 0.00129 -3.14117 D35 3.13350 -0.00005 -0.00431 0.00001 -0.00430 3.12920 D36 -0.00325 -0.00003 -0.00399 0.00027 -0.00372 -0.00696 D37 0.94819 -0.00023 -0.01360 -0.02109 -0.03473 0.91346 D38 -1.05986 0.00023 -0.01076 -0.01270 -0.02346 -1.08331 D39 3.11377 -0.00023 -0.01426 -0.01877 -0.03304 3.08073 D40 1.10573 0.00023 -0.01142 -0.01038 -0.02177 1.08396 D41 -1.16107 -0.00023 -0.01297 -0.02255 -0.03544 -1.19651 D42 3.11407 0.00024 -0.01013 -0.01416 -0.02417 3.08990 D43 0.63806 -0.00027 0.04301 0.02696 0.06956 0.70762 D44 2.75861 -0.00052 0.03786 0.02751 0.06504 2.82366 D45 -1.52019 -0.00041 0.04053 0.02979 0.07025 -1.44994 D46 -1.03920 0.00033 -0.01214 -0.00052 -0.01230 -1.05150 D47 0.90877 0.00071 -0.01010 0.00070 -0.00938 0.89939 Item Value Threshold Converged? Maximum Force 0.002633 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.168547 0.001800 NO RMS Displacement 0.036203 0.001200 NO Predicted change in Energy=-1.001095D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.864646 -1.038798 0.143676 2 6 0 -1.609952 -1.398067 0.632083 3 6 0 -0.528847 -0.497187 0.571020 4 6 0 -0.723502 0.774284 0.007056 5 6 0 -1.993773 1.126491 -0.483422 6 6 0 -3.059062 0.230471 -0.414515 7 1 0 0.904491 -2.022239 1.093311 8 1 0 -3.692685 -1.743969 0.194643 9 1 0 -1.462821 -2.387712 1.061807 10 6 0 0.783776 -0.923455 1.128192 11 6 0 0.366690 1.800470 -0.150956 12 1 0 -2.146640 2.109157 -0.929254 13 1 0 -4.037464 0.513946 -0.797651 14 1 0 0.121784 2.742279 0.387018 15 16 0 2.182225 -0.137369 0.257101 16 8 0 1.627931 1.444946 0.417907 17 8 0 2.138852 -0.568508 -1.139503 18 1 0 0.541534 2.022396 -1.226899 19 1 0 0.853984 -0.635806 2.197405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393511 0.000000 3 C 2.435554 1.408581 0.000000 4 C 2.808991 2.428077 1.404488 0.000000 5 C 2.416640 2.786586 2.427795 1.406488 0.000000 6 C 1.400149 2.418144 2.811184 2.434809 1.393715 7 H 4.009408 2.631491 2.157088 3.413335 4.560759 8 H 1.088813 2.156103 3.421403 3.897799 3.403765 9 H 2.151197 1.088903 2.165009 3.414281 3.875470 10 C 3.780682 2.490244 1.488329 2.532025 3.809771 11 C 4.311586 3.840689 2.569526 1.505504 2.477209 12 H 3.402400 3.876393 3.414836 2.164228 1.089847 13 H 2.161623 3.404813 3.899494 3.420187 2.156531 14 H 4.824367 4.494600 3.309278 2.175289 2.800717 15 S 5.127996 4.013798 2.752803 3.055631 4.425458 16 O 5.140762 4.314218 2.906375 2.479481 3.745738 17 O 5.186783 4.228500 3.169794 3.363147 4.514649 18 H 4.780319 4.447951 3.275138 2.163503 2.789836 19 H 4.267132 3.016994 2.139290 3.045398 4.289784 6 7 8 9 10 6 C 0.000000 7 H 4.801874 0.000000 8 H 2.161242 4.692448 0.000000 9 H 3.403292 2.395564 2.477635 0.000000 10 C 4.298708 1.105946 4.645800 2.682472 0.000000 11 C 3.777583 4.055926 5.400093 4.728506 3.038082 12 H 2.151030 5.519837 4.301160 4.965256 4.692244 13 H 1.088312 5.867785 2.490322 4.301860 5.386961 14 H 4.131515 4.879766 5.891825 5.411389 3.798050 15 S 5.296930 2.425817 6.090947 4.358664 1.825484 16 O 4.912818 3.605677 6.207091 4.965544 2.612743 17 O 5.308699 2.936399 6.096596 4.596446 2.665457 18 H 4.103079 4.676985 5.842508 5.357674 3.779309 19 H 4.783774 1.773068 5.090312 3.118708 1.109454 11 12 13 14 15 11 C 0.000000 12 H 2.649124 0.000000 13 H 4.633566 2.477344 0.000000 14 H 1.111935 2.697992 4.865003 0.000000 15 S 2.686615 5.019301 6.342023 3.543257 0.000000 16 O 1.428542 4.062438 5.868650 1.988092 1.684286 17 O 3.119270 5.057621 6.279766 4.166551 1.462280 18 H 1.112419 2.705993 4.840135 1.816356 3.091716 19 H 3.418727 5.129772 5.849663 3.901933 2.403632 16 17 18 19 16 O 0.000000 17 O 2.596259 0.000000 18 H 2.054044 3.044971 0.000000 19 H 2.845195 3.576363 4.346208 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 2.923018 -0.870456 0.146253 2 6 0 1.690143 -1.440519 -0.165068 3 6 0 0.542620 -0.637209 -0.313339 4 6 0 0.648393 0.752587 -0.140523 5 6 0 1.897399 1.317574 0.174091 6 6 0 3.028598 0.515572 0.314168 7 1 0 -0.776568 -2.343880 -0.320057 8 1 0 3.803037 -1.501426 0.260077 9 1 0 1.612386 -2.519326 -0.290921 10 6 0 -0.744213 -1.294953 -0.669086 11 6 0 -0.515952 1.702681 -0.230874 12 1 0 1.981787 2.394697 0.317098 13 1 0 3.989774 0.963926 0.558182 14 1 0 -0.358658 2.466850 -1.023152 15 16 0 -2.180728 -0.392707 0.005278 16 8 0 -1.757453 1.112819 -0.620064 17 8 0 -2.071982 -0.403934 1.463465 18 1 0 -0.683679 2.209223 0.745220 19 1 0 -0.860978 -1.329494 -1.771837 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0964996 0.7513568 0.6292205 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 343.6125644855 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Endo\Endo product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002923 0.001985 0.000572 Ang= 0.41 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) = -0.779171992737E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9977 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 0.000113145 0.000109551 0.000222972 2 6 0.000065490 0.000127248 -0.000057935 3 6 -0.000705027 -0.000497523 0.000364053 4 6 -0.000277441 0.000702835 -0.000898215 5 6 -0.000124461 -0.000181600 -0.000225741 6 6 0.000088604 0.000089842 0.000036047 7 1 0.000050420 -0.000168477 -0.000017351 8 1 0.000047025 -0.000016715 -0.000038665 9 1 0.000006302 0.000102076 -0.000005365 10 6 0.000685107 0.000066902 -0.000007401 11 6 0.000301759 -0.000441116 0.000535645 12 1 -0.000062846 0.000016748 0.000137730 13 1 0.000018717 0.000023490 0.000034042 14 1 0.000121047 -0.000256720 -0.000234170 15 16 0.000113644 -0.000616829 0.000707701 16 8 -0.000283712 0.000998317 -0.000750902 17 8 -0.000009527 0.000276360 -0.000263488 18 1 0.000014409 -0.000138960 0.000499565 19 1 -0.000162654 -0.000195429 -0.000038522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000998317 RMS 0.000343843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622415 RMS 0.000180621 Search for a local minimum. Step number 10 out of a maximum of 111 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 8 9 10 DE= -1.23D-04 DEPred=-1.00D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 4.3907D-01 7.6921D-01 Trust test= 1.23D+00 RLast= 2.56D-01 DXMaxT set to 4.39D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00709 0.01263 0.01612 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02599 0.04431 0.05761 0.05953 0.06788 Eigenvalues --- 0.07117 0.10054 0.10783 0.12166 0.12317 Eigenvalues --- 0.14778 0.15992 0.16001 0.16003 0.16010 Eigenvalues --- 0.19690 0.21371 0.22000 0.22728 0.23103 Eigenvalues --- 0.24512 0.24669 0.31865 0.32508 0.32752 Eigenvalues --- 0.33173 0.33435 0.34857 0.34907 0.34956 Eigenvalues --- 0.35009 0.35067 0.38024 0.41529 0.41546 Eigenvalues --- 0.43086 0.44538 0.45835 0.46296 0.55713 Eigenvalues --- 0.92014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-8.36212008D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19752 -0.01883 -0.17869 Iteration 1 RMS(Cart)= 0.04553627 RMS(Int)= 0.00157773 Iteration 2 RMS(Cart)= 0.00183897 RMS(Int)= 0.00048127 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00048127 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 -0.00013 -0.00023 -0.00067 -0.00078 2.63258 R2 2.64590 0.00002 -0.00046 0.00045 0.00020 2.64610 R3 2.05756 -0.00003 0.00000 -0.00019 -0.00018 2.05737 R4 2.66183 -0.00035 0.00032 -0.00055 -0.00031 2.66152 R5 2.05773 -0.00009 0.00006 -0.00021 -0.00015 2.05758 R6 2.65410 0.00054 -0.00033 -0.00103 -0.00166 2.65244 R7 2.81253 0.00062 -0.00146 0.00290 0.00179 2.81432 R8 2.65788 0.00001 -0.00002 0.00007 -0.00008 2.65780 R9 2.84499 -0.00008 0.00143 -0.00076 0.00023 2.84522 R10 2.63374 -0.00018 -0.00001 -0.00082 -0.00075 2.63299 R11 2.05951 -0.00003 0.00003 -0.00005 -0.00003 2.05948 R12 2.05661 -0.00002 -0.00002 -0.00013 -0.00015 2.05647 R13 2.08993 0.00017 0.00005 0.00107 0.00112 2.09105 R14 3.44966 0.00003 -0.00143 -0.00164 -0.00268 3.44698 R15 2.09656 -0.00010 0.00063 0.00065 0.00128 2.09784 R16 2.10125 -0.00036 0.00007 -0.00036 -0.00029 2.10097 R17 2.69955 -0.00051 0.00123 -0.00377 -0.00289 2.69666 R18 2.10217 -0.00051 0.00059 -0.00039 0.00019 2.10236 R19 3.18284 0.00040 0.00413 0.00402 0.00819 3.19103 R20 2.76331 0.00017 0.00015 0.00118 0.00133 2.76464 A1 2.09262 0.00012 -0.00014 0.00020 0.00013 2.09276 A2 2.09596 -0.00008 0.00006 -0.00017 -0.00016 2.09581 A3 2.09460 -0.00004 0.00009 -0.00002 0.00002 2.09462 A4 2.10711 0.00000 0.00028 0.00033 0.00040 2.10751 A5 2.08781 0.00003 -0.00029 0.00003 -0.00016 2.08766 A6 2.08825 -0.00003 0.00001 -0.00036 -0.00024 2.08801 A7 2.08292 -0.00005 -0.00012 -0.00083 -0.00091 2.08201 A8 2.06860 0.00011 -0.00177 -0.00250 -0.00340 2.06520 A9 2.13157 -0.00005 0.00187 0.00328 0.00422 2.13579 A10 2.08507 -0.00002 -0.00030 0.00117 0.00123 2.08630 A11 2.16379 -0.00032 0.00144 -0.00137 -0.00173 2.16206 A12 2.03389 0.00033 -0.00122 0.00010 0.00014 2.03403 A13 2.10841 -0.00008 0.00040 -0.00059 -0.00051 2.10791 A14 2.08877 0.00008 -0.00030 0.00033 0.00019 2.08896 A15 2.08597 0.00001 -0.00010 0.00027 0.00032 2.08630 A16 2.09022 0.00003 -0.00011 -0.00028 -0.00037 2.08986 A17 2.09590 0.00000 0.00006 0.00017 0.00022 2.09612 A18 2.09705 -0.00004 0.00005 0.00012 0.00015 2.09720 A19 1.94874 0.00001 -0.00098 -0.00234 -0.00316 1.94558 A20 1.95375 0.00003 0.00274 0.00851 0.01068 1.96443 A21 1.92020 -0.00010 -0.00055 -0.00425 -0.00466 1.91554 A22 1.90621 0.00006 -0.00060 -0.00133 -0.00161 1.90460 A23 1.85572 -0.00005 0.00073 -0.00080 -0.00015 1.85557 A24 1.87523 0.00005 -0.00147 -0.00020 -0.00163 1.87359 A25 1.94665 -0.00002 -0.00028 0.00537 0.00581 1.95246 A26 2.01296 0.00057 -0.00187 -0.00818 -0.01255 2.00041 A27 1.92977 -0.00013 0.00012 -0.00371 -0.00317 1.92660 A28 1.78502 -0.00026 -0.00064 -0.00147 -0.00136 1.78366 A29 1.91091 0.00001 0.00097 -0.00012 0.00070 1.91161 A30 1.87134 -0.00020 0.00185 0.00867 0.01133 1.88267 A31 1.67788 0.00013 0.00256 -0.00430 -0.00288 1.67500 A32 1.88185 0.00013 0.00065 0.00071 0.00120 1.88305 A33 1.93737 -0.00037 -0.00364 -0.00707 -0.01043 1.92693 A34 2.07869 -0.00014 -0.00455 -0.01878 -0.02527 2.05342 D1 -0.00048 0.00007 -0.00125 -0.00036 -0.00159 -0.00207 D2 -3.13753 0.00001 -0.00041 -0.00143 -0.00184 -3.13937 D3 3.13983 0.00003 -0.00055 -0.00066 -0.00120 3.13863 D4 0.00278 -0.00004 0.00029 -0.00173 -0.00144 0.00134 D5 0.00451 0.00000 0.00120 0.00085 0.00206 0.00657 D6 3.14067 0.00001 0.00103 0.00196 0.00297 -3.13954 D7 -3.13580 0.00004 0.00050 0.00115 0.00166 -3.13414 D8 0.00036 0.00005 0.00033 0.00226 0.00258 0.00294 D9 -0.00308 -0.00007 -0.00039 -0.00138 -0.00181 -0.00489 D10 3.12360 -0.00003 -0.00192 -0.00526 -0.00717 3.11643 D11 3.13398 -0.00001 -0.00123 -0.00031 -0.00157 3.13241 D12 -0.02253 0.00003 -0.00277 -0.00418 -0.00693 -0.02946 D13 0.00259 0.00001 0.00206 0.00261 0.00471 0.00729 D14 -3.10615 -0.00006 0.00984 0.00622 0.01619 -3.08996 D15 -3.12353 -0.00003 0.00367 0.00669 0.01036 -3.11317 D16 0.05092 -0.00010 0.01145 0.01030 0.02184 0.07276 D17 0.47428 0.00006 0.00818 0.03937 0.04767 0.52195 D18 2.61760 0.00016 0.00868 0.04214 0.05106 2.66867 D19 -1.58188 0.00018 0.00824 0.04454 0.05276 -1.52911 D20 -2.68266 0.00010 0.00659 0.03534 0.04209 -2.64058 D21 -0.53935 0.00020 0.00709 0.03811 0.04548 -0.49387 D22 1.54436 0.00022 0.00665 0.04051 0.04718 1.59154 D23 0.00144 0.00006 -0.00213 -0.00216 -0.00430 -0.00286 D24 -3.13276 -0.00008 0.00000 -0.00460 -0.00458 -3.13734 D25 3.11258 0.00011 -0.00935 -0.00554 -0.01499 3.09759 D26 -0.02162 -0.00003 -0.00722 -0.00797 -0.01528 -0.03689 D27 -2.11277 -0.00011 -0.02518 -0.07625 -0.10124 -2.21401 D28 -0.08673 -0.00007 -0.02750 -0.07978 -0.10725 -0.19398 D29 2.03970 -0.00002 -0.02631 -0.07720 -0.10391 1.93579 D30 1.06079 -0.00017 -0.01761 -0.07275 -0.09009 0.97070 D31 3.08683 -0.00013 -0.01992 -0.07628 -0.09611 2.99072 D32 -1.06992 -0.00008 -0.01874 -0.07371 -0.09276 -1.16268 D33 -0.00501 -0.00006 0.00049 0.00042 0.00089 -0.00412 D34 -3.14117 -0.00007 0.00067 -0.00069 -0.00002 -3.14120 D35 3.12920 0.00008 -0.00163 0.00286 0.00118 3.13038 D36 -0.00696 0.00007 -0.00146 0.00174 0.00026 -0.00670 D37 0.91346 -0.00020 -0.00933 -0.02284 -0.03233 0.88113 D38 -1.08331 0.00011 -0.00659 -0.01365 -0.02020 -1.10352 D39 3.08073 -0.00013 -0.00912 -0.02089 -0.03012 3.05061 D40 1.08396 0.00018 -0.00637 -0.01170 -0.01799 1.06597 D41 -1.19651 -0.00013 -0.00935 -0.02262 -0.03197 -1.22849 D42 3.08990 0.00018 -0.00661 -0.01342 -0.01984 3.07006 D43 0.70762 -0.00007 0.02155 0.09195 0.11290 0.82052 D44 2.82366 0.00004 0.01972 0.09313 0.11238 2.93604 D45 -1.44994 -0.00014 0.02123 0.09568 0.11695 -1.33298 D46 -1.05150 0.00020 -0.00463 -0.04173 -0.04555 -1.09705 D47 0.89939 0.00031 -0.00369 -0.04481 -0.04828 0.85111 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.207582 0.001800 NO RMS Displacement 0.045588 0.001200 NO Predicted change in Energy=-3.107054D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.871483 -1.033413 0.155068 2 6 0 -1.613453 -1.398859 0.628921 3 6 0 -0.529961 -0.501563 0.561558 4 6 0 -0.726281 0.771488 0.003957 5 6 0 -2.000745 1.132233 -0.469004 6 6 0 -3.068138 0.239892 -0.393321 7 1 0 0.913943 -2.032168 1.031952 8 1 0 -3.700753 -1.736685 0.210021 9 1 0 -1.465373 -2.390921 1.052507 10 6 0 0.783088 -0.936431 1.113578 11 6 0 0.370928 1.786356 -0.177915 12 1 0 -2.155034 2.118599 -0.906052 13 1 0 -4.050008 0.529332 -0.762659 14 1 0 0.108332 2.766153 0.277170 15 16 0 2.191477 -0.104579 0.306314 16 8 0 1.593721 1.464712 0.483663 17 8 0 2.194453 -0.492909 -1.104188 18 1 0 0.594150 1.926262 -1.258796 19 1 0 0.833016 -0.696171 2.196248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393100 0.000000 3 C 2.435328 1.408415 0.000000 4 C 2.807560 2.426532 1.403609 0.000000 5 C 2.416128 2.786012 2.427870 1.406445 0.000000 6 C 1.400253 2.417973 2.811386 2.434074 1.393316 7 H 4.011968 2.636521 2.156127 3.406992 4.556502 8 H 1.088715 2.155557 3.420969 3.896265 3.403204 9 H 2.150667 1.088825 2.164648 3.412703 3.874821 10 C 3.779423 2.488401 1.489274 2.535043 3.812305 11 C 4.309897 3.838535 2.567683 1.505624 2.477387 12 H 3.402126 3.875818 3.414673 2.164292 1.089832 13 H 2.161785 3.404588 3.899619 3.419576 2.156201 14 H 4.830208 4.520575 3.341595 2.179430 2.770320 15 S 5.149677 4.031963 2.762059 3.061409 4.439093 16 O 5.127051 4.301988 2.895225 2.468418 3.733404 17 O 5.248008 4.280720 3.193309 3.370071 4.543592 18 H 4.771719 4.415135 3.235993 2.161386 2.826258 19 H 4.243048 2.989229 2.137239 3.064567 4.298469 6 7 8 9 10 6 C 0.000000 7 H 4.801107 0.000000 8 H 2.161268 4.696627 0.000000 9 H 3.403006 2.406298 2.476839 0.000000 10 C 4.299584 1.106537 4.643453 2.678591 0.000000 11 C 3.776920 4.042248 5.398232 4.726054 3.041611 12 H 2.150859 5.513923 4.300940 4.964611 4.695176 13 H 1.088235 5.867088 2.490566 4.301516 5.387722 14 H 4.113577 4.923676 5.898236 5.447303 3.855387 15 S 5.317114 2.423683 6.114852 4.376838 1.824065 16 O 4.899205 3.604287 6.193164 4.954548 2.611399 17 O 5.360708 2.927818 6.166651 4.652753 2.665924 18 H 4.123742 4.584645 5.832735 5.312422 3.722751 19 H 4.775048 1.773985 5.057947 3.076184 1.110132 11 12 13 14 15 11 C 0.000000 12 H 2.649728 0.000000 13 H 4.633219 2.477349 0.000000 14 H 1.111783 2.634799 4.834915 0.000000 15 S 2.669178 5.030359 6.364015 3.547033 0.000000 16 O 1.427012 4.051178 5.854907 1.985641 1.688620 17 O 3.062396 5.077133 6.336791 4.108715 1.462985 18 H 1.112522 2.778387 4.875015 1.816763 3.020818 19 H 3.465995 5.145449 5.839599 4.024390 2.401510 16 17 18 19 16 O 0.000000 17 O 2.591221 0.000000 18 H 2.061149 2.904697 0.000000 19 H 2.860251 3.575990 4.344140 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 2.936293 -0.862887 0.144312 2 6 0 1.701588 -1.442079 -0.139883 3 6 0 0.548357 -0.646125 -0.281833 4 6 0 0.651089 0.745242 -0.128005 5 6 0 1.902537 1.320892 0.155882 6 6 0 3.039095 0.526046 0.289246 7 1 0 -0.773036 -2.348593 -0.215466 8 1 0 3.820244 -1.488819 0.254502 9 1 0 1.626707 -2.522776 -0.249545 10 6 0 -0.737346 -1.318430 -0.617853 11 6 0 -0.522722 1.685840 -0.193942 12 1 0 1.984437 2.400559 0.279753 13 1 0 4.002392 0.981968 0.509358 14 1 0 -0.355833 2.505624 -0.926174 15 16 0 -2.189227 -0.391692 -0.017512 16 8 0 -1.730960 1.095945 -0.672007 17 8 0 -2.122333 -0.348596 1.443307 18 1 0 -0.728469 2.119766 0.809592 19 1 0 -0.835819 -1.410436 -1.719774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1217871 0.7469194 0.6254479 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 343.6270735450 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Endo\Endo product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006803 0.002228 0.000082 Ang= 0.82 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) = -0.779226610438E-01 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 0.9977 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 -0.000204938 0.000146833 0.000078207 2 6 0.000030844 -0.000222193 0.000162520 3 6 -0.000128497 -0.000755348 0.000635643 4 6 -0.000687639 0.001317096 -0.001549874 5 6 -0.000082861 -0.000082230 -0.000244808 6 6 -0.000188583 -0.000065653 0.000106603 7 1 0.000028412 -0.000077217 -0.000035857 8 1 -0.000023486 -0.000028966 -0.000030743 9 1 -0.000012573 0.000031831 0.000039432 10 6 0.000583286 -0.000336851 0.000084859 11 6 -0.000345922 0.000218253 0.000919044 12 1 -0.000029344 -0.000001894 0.000096597 13 1 -0.000024868 -0.000005142 0.000005283 14 1 -0.000008613 -0.000325870 -0.000294486 15 16 0.000240954 -0.000624827 0.001313101 16 8 0.000860046 0.000692419 -0.001208747 17 8 0.000029082 0.000286025 -0.000361436 18 1 0.000072382 0.000078656 0.000451229 19 1 -0.000107682 -0.000244922 -0.000166568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549874 RMS 0.000476507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001460782 RMS 0.000265746 Search for a local minimum. Step number 11 out of a maximum of 111 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 10 11 DE= -5.46D-06 DEPred=-3.11D-05 R= 1.76D-01 Trust test= 1.76D-01 RLast= 3.50D-01 DXMaxT set to 4.39D-01 ITU= 0 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00071 0.00605 0.01274 0.01617 0.01744 Eigenvalues --- 0.02015 0.02094 0.02118 0.02121 0.02134 Eigenvalues --- 0.02531 0.04287 0.05301 0.05992 0.06765 Eigenvalues --- 0.07122 0.10127 0.10906 0.12022 0.12240 Eigenvalues --- 0.14635 0.15989 0.16001 0.16003 0.16012 Eigenvalues --- 0.19376 0.21350 0.21999 0.22747 0.23033 Eigenvalues --- 0.24225 0.24698 0.31638 0.32514 0.32751 Eigenvalues --- 0.33192 0.33543 0.34846 0.34905 0.34934 Eigenvalues --- 0.35001 0.35065 0.37920 0.40364 0.41643 Eigenvalues --- 0.43645 0.44639 0.45833 0.46353 0.56162 Eigenvalues --- 0.92001 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.11471171D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.33996 1.27982 -0.90166 0.28188 Iteration 1 RMS(Cart)= 0.00900363 RMS(Int)= 0.00010946 Iteration 2 RMS(Cart)= 0.00009426 RMS(Int)= 0.00007317 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63258 0.00028 0.00111 -0.00172 -0.00059 2.63199 R2 2.64610 0.00009 0.00012 -0.00130 -0.00114 2.64495 R3 2.05737 0.00004 0.00029 -0.00036 -0.00007 2.05731 R4 2.66152 0.00019 0.00187 -0.00309 -0.00124 2.66028 R5 2.05758 -0.00002 0.00036 -0.00065 -0.00029 2.05729 R6 2.65244 0.00146 0.00183 -0.00048 0.00127 2.65371 R7 2.81432 0.00080 -0.00071 -0.00062 -0.00134 2.81298 R8 2.65780 0.00021 0.00071 -0.00108 -0.00038 2.65741 R9 2.84522 0.00041 0.00135 -0.00057 0.00074 2.84595 R10 2.63299 0.00025 0.00100 -0.00128 -0.00026 2.63272 R11 2.05948 -0.00004 0.00023 -0.00028 -0.00005 2.05943 R12 2.05647 0.00002 0.00020 -0.00031 -0.00010 2.05636 R13 2.09105 0.00008 -0.00005 0.00109 0.00104 2.09209 R14 3.44698 0.00022 -0.00069 -0.00217 -0.00283 3.44416 R15 2.09784 -0.00022 0.00057 -0.00015 0.00041 2.09826 R16 2.10097 -0.00041 0.00029 -0.00104 -0.00074 2.10022 R17 2.69666 0.00053 0.00350 -0.00259 0.00092 2.69758 R18 2.10236 -0.00041 -0.00015 -0.00111 -0.00126 2.10110 R19 3.19103 0.00049 0.00163 0.00177 0.00344 3.19447 R20 2.76464 0.00027 -0.00077 0.00029 -0.00047 2.76417 A1 2.09276 0.00015 -0.00013 0.00033 0.00021 2.09296 A2 2.09581 -0.00007 0.00000 -0.00051 -0.00051 2.09530 A3 2.09462 -0.00008 0.00013 0.00017 0.00030 2.09492 A4 2.10751 0.00000 0.00016 0.00011 0.00022 2.10773 A5 2.08766 0.00000 -0.00048 0.00027 -0.00019 2.08747 A6 2.08801 0.00000 0.00031 -0.00037 -0.00003 2.08798 A7 2.08201 -0.00014 -0.00013 0.00010 0.00000 2.08201 A8 2.06520 -0.00002 0.00037 -0.00192 -0.00136 2.06384 A9 2.13579 0.00016 -0.00021 0.00179 0.00136 2.13714 A10 2.08630 -0.00015 -0.00075 0.00000 -0.00072 2.08558 A11 2.16206 -0.00056 0.00248 -0.00116 0.00104 2.16310 A12 2.03403 0.00071 -0.00173 0.00146 -0.00008 2.03395 A13 2.10791 0.00001 0.00080 -0.00042 0.00032 2.10823 A14 2.08896 0.00001 -0.00032 0.00049 0.00019 2.08916 A15 2.08630 -0.00002 -0.00049 -0.00004 -0.00050 2.08579 A16 2.08986 0.00013 0.00007 -0.00012 -0.00004 2.08981 A17 2.09612 -0.00008 0.00019 0.00021 0.00040 2.09652 A18 2.09720 -0.00005 -0.00026 -0.00009 -0.00035 2.09685 A19 1.94558 0.00002 0.00141 -0.00362 -0.00214 1.94344 A20 1.96443 0.00011 -0.00188 0.00730 0.00523 1.96966 A21 1.91554 -0.00013 0.00252 -0.00334 -0.00077 1.91477 A22 1.90460 0.00005 -0.00100 -0.00209 -0.00300 1.90160 A23 1.85557 -0.00004 0.00069 -0.00101 -0.00034 1.85522 A24 1.87359 -0.00002 -0.00172 0.00252 0.00080 1.87440 A25 1.95246 -0.00002 -0.00415 0.00030 -0.00375 1.94871 A26 2.00041 0.00044 0.00618 0.00293 0.00883 2.00924 A27 1.92660 -0.00006 0.00131 -0.00119 0.00014 1.92674 A28 1.78366 -0.00001 0.00118 -0.00072 0.00053 1.78419 A29 1.91161 -0.00007 0.00105 -0.00051 0.00051 1.91212 A30 1.88267 -0.00030 -0.00575 -0.00088 -0.00653 1.87613 A31 1.67500 0.00023 0.00662 0.00591 0.01231 1.68730 A32 1.88305 0.00006 0.00021 0.00108 0.00136 1.88442 A33 1.92693 -0.00048 -0.00081 -0.00869 -0.00946 1.91747 A34 2.05342 0.00017 0.01021 -0.00214 0.00789 2.06131 D1 -0.00207 0.00006 -0.00072 0.00313 0.00242 0.00035 D2 -3.13937 -0.00001 0.00132 0.00057 0.00189 -3.13748 D3 3.13863 0.00003 0.00017 0.00158 0.00176 3.14039 D4 0.00134 -0.00004 0.00220 -0.00098 0.00122 0.00256 D5 0.00657 0.00000 0.00134 -0.00145 -0.00010 0.00647 D6 -3.13954 0.00000 0.00047 0.00073 0.00119 -3.13834 D7 -3.13414 0.00003 0.00046 0.00010 0.00056 -3.13357 D8 0.00294 0.00003 -0.00042 0.00228 0.00186 0.00480 D9 -0.00489 -0.00005 -0.00055 -0.00236 -0.00292 -0.00781 D10 3.11643 -0.00006 0.00120 -0.00439 -0.00319 3.11324 D11 3.13241 0.00002 -0.00258 0.00020 -0.00239 3.13002 D12 -0.02946 0.00002 -0.00084 -0.00183 -0.00266 -0.03212 D13 0.00729 -0.00001 0.00117 -0.00006 0.00111 0.00841 D14 -3.08996 -0.00013 0.00244 -0.00868 -0.00620 -3.09616 D15 -3.11317 0.00000 -0.00066 0.00210 0.00143 -3.11174 D16 0.07276 -0.00012 0.00061 -0.00652 -0.00589 0.06688 D17 0.52195 0.00007 -0.01583 0.02645 0.01065 0.53260 D18 2.66867 0.00024 -0.01749 0.02639 0.00897 2.67763 D19 -1.52911 0.00020 -0.01916 0.03202 0.01286 -1.51625 D20 -2.64058 0.00006 -0.01402 0.02433 0.01035 -2.63022 D21 -0.49387 0.00023 -0.01568 0.02427 0.00867 -0.48519 D22 1.59154 0.00019 -0.01735 0.02990 0.01256 1.60410 D23 -0.00286 0.00007 -0.00055 0.00172 0.00118 -0.00168 D24 -3.13734 -0.00006 0.00095 -0.00303 -0.00207 -3.13941 D25 3.09759 0.00015 -0.00163 0.00966 0.00799 3.10558 D26 -0.03689 0.00002 -0.00014 0.00491 0.00474 -0.03215 D27 -2.21401 -0.00012 0.02747 -0.01454 0.01293 -2.20108 D28 -0.19398 0.00014 0.03017 -0.01330 0.01686 -0.17713 D29 1.93579 0.00002 0.02807 -0.01325 0.01476 1.95056 D30 0.97070 -0.00022 0.02870 -0.02289 0.00583 0.97653 D31 2.99072 0.00004 0.03140 -0.02165 0.00976 3.00048 D32 -1.16268 -0.00007 0.02931 -0.02160 0.00766 -1.15502 D33 -0.00412 -0.00006 -0.00072 -0.00097 -0.00170 -0.00582 D34 -3.14120 -0.00006 0.00016 -0.00315 -0.00299 3.13900 D35 3.13038 0.00007 -0.00221 0.00378 0.00155 3.13193 D36 -0.00670 0.00007 -0.00134 0.00159 0.00025 -0.00645 D37 0.88113 -0.00036 0.00371 -0.02208 -0.01840 0.86273 D38 -1.10352 0.00005 0.00188 -0.01531 -0.01345 -1.11696 D39 3.05061 -0.00021 0.00348 -0.02317 -0.01971 3.03090 D40 1.06597 0.00020 0.00165 -0.01640 -0.01476 1.05121 D41 -1.22849 -0.00025 0.00285 -0.02408 -0.02120 -1.24969 D42 3.07006 0.00016 0.00102 -0.01731 -0.01625 3.05380 D43 0.82052 -0.00033 -0.04372 0.00888 -0.03497 0.78556 D44 2.93604 -0.00013 -0.04470 0.01032 -0.03448 2.90155 D45 -1.33298 -0.00033 -0.04526 0.00907 -0.03622 -1.36920 D46 -1.09705 0.00043 0.02592 0.00895 0.03497 -1.06207 D47 0.85111 0.00048 0.02894 0.01048 0.03936 0.89047 Item Value Threshold Converged? Maximum Force 0.001461 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.046042 0.001800 NO RMS Displacement 0.009001 0.001200 NO Predicted change in Energy=-6.396022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872876 -1.031731 0.158809 2 6 0 -1.614061 -1.397894 0.629096 3 6 0 -0.530484 -0.501953 0.558829 4 6 0 -0.726447 0.770580 -0.001765 5 6 0 -2.001534 1.130701 -0.472912 6 6 0 -3.069711 0.240010 -0.391596 7 1 0 0.912453 -2.033527 1.021067 8 1 0 -3.702483 -1.734219 0.217843 9 1 0 -1.465801 -2.389750 1.052705 10 6 0 0.781188 -0.937959 1.111312 11 6 0 0.369102 1.788375 -0.180487 12 1 0 -2.156891 2.116655 -0.910445 13 1 0 -4.052543 0.530643 -0.757262 14 1 0 0.103808 2.762365 0.284433 15 16 0 2.195247 -0.105034 0.318576 16 8 0 1.602176 1.471167 0.465001 17 8 0 2.218818 -0.498325 -1.090098 18 1 0 0.586156 1.938384 -1.260581 19 1 0 0.825760 -0.707161 2.196496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392789 0.000000 3 C 2.434641 1.407759 0.000000 4 C 2.807359 2.426544 1.404282 0.000000 5 C 2.415455 2.785381 2.427764 1.406241 0.000000 6 C 1.399649 2.417325 2.810959 2.434000 1.393178 7 H 4.009464 2.634567 2.154402 3.405172 4.553640 8 H 1.088679 2.154937 3.419989 3.896027 3.402666 9 H 2.150146 1.088672 2.163910 3.412658 3.874029 10 C 3.777332 2.486219 1.488563 2.535943 3.812173 11 C 4.310283 3.839357 2.569328 1.506014 2.477491 12 H 3.401216 3.875165 3.414832 2.164206 1.089805 13 H 2.161438 3.404032 3.899134 3.419248 2.155820 14 H 4.824064 4.514157 3.336674 2.176796 2.769181 15 S 5.154626 4.034691 2.764937 3.066858 4.445950 16 O 5.136569 4.313075 2.906931 2.476122 3.739295 17 O 5.269691 4.296022 3.205875 3.386617 4.565744 18 H 4.775055 4.420699 3.242280 2.161322 2.822927 19 H 4.235259 2.981036 2.136226 3.070084 4.300821 6 7 8 9 10 6 C 0.000000 7 H 4.798148 0.000000 8 H 2.160879 4.693867 0.000000 9 H 3.402084 2.404992 2.475776 0.000000 10 C 4.298345 1.107088 4.640648 2.675834 0.000000 11 C 3.777226 4.043006 5.398624 4.726982 3.044906 12 H 2.150404 5.511408 4.300130 4.963794 4.695793 13 H 1.088180 5.864180 2.490576 4.300688 5.386400 14 H 4.109807 4.919056 5.891651 5.440423 3.851619 15 S 5.323832 2.420359 6.119445 4.377459 1.822569 16 O 4.906734 3.614942 6.202821 4.966343 2.625953 17 O 5.385312 2.918982 6.188695 4.663208 2.665758 18 H 4.123709 4.592217 5.836623 5.319263 3.733264 19 H 4.771797 1.774372 5.047266 3.064411 1.110351 11 12 13 14 15 11 C 0.000000 12 H 2.649764 0.000000 13 H 4.633087 2.476367 0.000000 14 H 1.111389 2.637316 4.831248 0.000000 15 S 2.677474 5.038601 6.371530 3.549262 0.000000 16 O 1.427497 4.054515 5.861259 1.986178 1.690439 17 O 3.078610 5.100708 6.363923 4.122462 1.462736 18 H 1.111854 2.771044 4.873663 1.816224 3.042773 19 H 3.476533 5.150070 5.835638 4.026761 2.400965 16 17 18 19 16 O 0.000000 17 O 2.584082 0.000000 18 H 2.056264 2.938060 0.000000 19 H 2.888946 3.575741 4.359781 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 2.939306 -0.864667 0.142397 2 6 0 1.703359 -1.442693 -0.137212 3 6 0 0.551073 -0.646192 -0.277232 4 6 0 0.655041 0.745670 -0.122574 5 6 0 1.907724 1.319363 0.158806 6 6 0 3.043938 0.523501 0.287510 7 1 0 -0.770853 -2.345609 -0.200136 8 1 0 3.822760 -1.491786 0.249419 9 1 0 1.627141 -2.523307 -0.245242 10 6 0 -0.733888 -1.318791 -0.612353 11 6 0 -0.516452 1.689380 -0.193928 12 1 0 1.991875 2.398965 0.281503 13 1 0 4.008478 0.978878 0.502985 14 1 0 -0.345801 2.499594 -0.935290 15 16 0 -2.190909 -0.393244 -0.027365 16 8 0 -1.735502 1.108234 -0.656456 17 8 0 -2.144098 -0.354659 1.434112 18 1 0 -0.716449 2.134945 0.804918 19 1 0 -0.826417 -1.421804 -1.714036 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1233728 0.7447729 0.6226852 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 343.4321992080 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Endo\Endo product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000798 0.000691 0.000344 Ang= -0.13 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) = -0.779703471885E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9977 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 -0.000583983 -0.000236098 -0.000015727 2 6 -0.000010880 -0.000559624 0.000295063 3 6 0.000002267 0.000239611 0.000045127 4 6 0.000158393 0.000896430 -0.000737407 5 6 0.000116045 0.000262714 -0.000163072 6 6 -0.000426498 0.000163737 -0.000031957 7 1 0.000071564 -0.000062054 0.000048283 8 1 -0.000108243 -0.000053411 -0.000027564 9 1 -0.000025818 -0.000088734 0.000132900 10 6 0.000738519 -0.000184575 0.000411810 11 6 0.000064591 -0.000341810 0.000555615 12 1 0.000020168 0.000026269 -0.000007065 13 1 -0.000081574 -0.000023794 -0.000070281 14 1 0.000129226 -0.000062608 -0.000162205 15 16 0.000057793 0.001362693 0.000329407 16 8 -0.000005793 -0.000871852 0.000013767 17 8 0.000012304 -0.000346872 -0.000410257 18 1 -0.000081762 0.000127785 0.000009192 19 1 -0.000046319 -0.000247808 -0.000215628 ------------------------------------------------------------------- Cartesian Forces: Max 0.001362693 RMS 0.000350213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000971751 RMS 0.000234591 Search for a local minimum. Step number 12 out of a maximum of 111 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 9 10 11 12 DE= -4.77D-05 DEPred=-6.40D-05 R= 7.46D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 7.3842D-01 3.0954D-01 Trust test= 7.46D-01 RLast= 1.03D-01 DXMaxT set to 4.39D-01 ITU= 1 0 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00058 0.00642 0.01471 0.01619 0.01757 Eigenvalues --- 0.02017 0.02108 0.02119 0.02121 0.02137 Eigenvalues --- 0.02521 0.04411 0.05713 0.06368 0.06822 Eigenvalues --- 0.07180 0.10156 0.10943 0.12064 0.12300 Eigenvalues --- 0.14993 0.15989 0.16001 0.16003 0.16025 Eigenvalues --- 0.19582 0.21436 0.22002 0.22765 0.23003 Eigenvalues --- 0.24142 0.24694 0.32152 0.32606 0.32814 Eigenvalues --- 0.33196 0.33680 0.34860 0.34909 0.34996 Eigenvalues --- 0.35011 0.35814 0.37888 0.40186 0.41700 Eigenvalues --- 0.43694 0.45271 0.45851 0.46524 0.58935 Eigenvalues --- 0.92264 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.52465955D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01744 0.14326 -0.06629 -0.46896 0.37455 Iteration 1 RMS(Cart)= 0.01147933 RMS(Int)= 0.00012884 Iteration 2 RMS(Cart)= 0.00009101 RMS(Int)= 0.00010685 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63199 0.00078 0.00047 0.00071 0.00117 2.63315 R2 2.64495 0.00052 0.00072 -0.00004 0.00064 2.64560 R3 2.05731 0.00012 0.00006 0.00015 0.00021 2.05751 R4 2.66028 0.00087 0.00044 0.00070 0.00116 2.66144 R5 2.05729 0.00013 0.00004 0.00019 0.00023 2.05752 R6 2.65371 0.00067 0.00057 0.00045 0.00109 2.65479 R7 2.81298 0.00097 0.00232 0.00011 0.00233 2.81531 R8 2.65741 0.00033 0.00037 -0.00015 0.00024 2.65765 R9 2.84595 -0.00024 -0.00090 0.00018 -0.00058 2.84537 R10 2.63272 0.00060 0.00016 0.00075 0.00090 2.63362 R11 2.05943 0.00002 0.00008 -0.00007 0.00001 2.05944 R12 2.05636 0.00009 0.00006 0.00010 0.00015 2.05652 R13 2.09209 0.00007 0.00051 0.00003 0.00054 2.09263 R14 3.44416 0.00021 -0.00005 -0.00014 -0.00032 3.44384 R15 2.09826 -0.00026 0.00021 -0.00069 -0.00048 2.09777 R16 2.10022 -0.00015 -0.00009 -0.00036 -0.00045 2.09977 R17 2.69758 -0.00008 -0.00110 0.00000 -0.00101 2.69657 R18 2.10110 -0.00001 -0.00073 0.00091 0.00018 2.10127 R19 3.19447 -0.00079 0.00012 -0.00079 -0.00068 3.19379 R20 2.76417 0.00049 0.00008 0.00056 0.00064 2.76481 A1 2.09296 -0.00005 0.00018 -0.00028 -0.00012 2.09285 A2 2.09530 0.00007 -0.00016 0.00037 0.00022 2.09552 A3 2.09492 -0.00002 -0.00002 -0.00009 -0.00010 2.09482 A4 2.10773 -0.00006 -0.00005 0.00011 0.00011 2.10784 A5 2.08747 0.00001 0.00002 -0.00017 -0.00018 2.08729 A6 2.08798 0.00005 0.00003 0.00006 0.00007 2.08805 A7 2.08201 -0.00006 -0.00040 0.00005 -0.00035 2.08165 A8 2.06384 0.00020 0.00059 -0.00133 -0.00089 2.06295 A9 2.13714 -0.00015 -0.00020 0.00125 0.00122 2.13836 A10 2.08558 0.00004 0.00058 -0.00029 0.00023 2.08580 A11 2.16310 -0.00034 -0.00130 -0.00068 -0.00152 2.16159 A12 2.03395 0.00031 0.00063 0.00100 0.00141 2.03536 A13 2.10823 0.00008 -0.00032 0.00039 0.00013 2.10836 A14 2.08916 -0.00006 0.00029 -0.00047 -0.00020 2.08895 A15 2.08579 -0.00001 0.00002 0.00008 0.00007 2.08587 A16 2.08981 0.00005 -0.00002 0.00005 0.00003 2.08984 A17 2.09652 -0.00006 0.00014 -0.00033 -0.00019 2.09633 A18 2.09685 0.00001 -0.00013 0.00029 0.00016 2.09701 A19 1.94344 0.00012 0.00029 -0.00151 -0.00121 1.94223 A20 1.96966 -0.00002 0.00125 0.00278 0.00403 1.97369 A21 1.91477 -0.00007 -0.00038 -0.00094 -0.00135 1.91342 A22 1.90160 0.00001 -0.00070 -0.00037 -0.00112 1.90048 A23 1.85522 -0.00009 -0.00060 -0.00065 -0.00125 1.85397 A24 1.87440 0.00004 0.00004 0.00057 0.00064 1.87503 A25 1.94871 0.00000 0.00105 0.00002 0.00087 1.94958 A26 2.00924 0.00030 -0.00071 -0.00074 -0.00088 2.00837 A27 1.92674 -0.00003 -0.00108 0.00079 -0.00035 1.92639 A28 1.78419 -0.00008 0.00073 -0.00094 -0.00034 1.78384 A29 1.91212 -0.00010 -0.00026 -0.00127 -0.00150 1.91062 A30 1.87613 -0.00010 0.00036 0.00202 0.00217 1.87831 A31 1.68730 -0.00006 -0.00084 0.00149 0.00085 1.68815 A32 1.88442 -0.00012 -0.00004 -0.00031 -0.00038 1.88404 A33 1.91747 0.00016 -0.00155 -0.00018 -0.00178 1.91569 A34 2.06131 0.00033 -0.00184 -0.00113 -0.00257 2.05875 D1 0.00035 0.00000 0.00037 -0.00028 0.00008 0.00043 D2 -3.13748 -0.00005 0.00030 -0.00060 -0.00030 -3.13778 D3 3.14039 -0.00001 0.00018 -0.00074 -0.00056 3.13983 D4 0.00256 -0.00005 0.00011 -0.00106 -0.00095 0.00161 D5 0.00647 -0.00001 0.00032 -0.00148 -0.00116 0.00531 D6 -3.13834 -0.00002 0.00056 -0.00166 -0.00110 -3.13945 D7 -3.13357 0.00000 0.00051 -0.00102 -0.00052 -3.13409 D8 0.00480 -0.00002 0.00074 -0.00120 -0.00046 0.00434 D9 -0.00781 0.00002 -0.00081 0.00253 0.00173 -0.00608 D10 3.11324 -0.00004 -0.00076 0.00119 0.00041 3.11365 D11 3.13002 0.00006 -0.00074 0.00284 0.00211 3.13213 D12 -0.03212 0.00001 -0.00069 0.00150 0.00079 -0.03133 D13 0.00841 -0.00003 0.00057 -0.00300 -0.00243 0.00597 D14 -3.09616 -0.00011 -0.00249 -0.00416 -0.00672 -3.10288 D15 -3.11174 0.00003 0.00053 -0.00157 -0.00103 -3.11277 D16 0.06688 -0.00006 -0.00253 -0.00273 -0.00532 0.06156 D17 0.53260 0.00005 0.00628 0.01316 0.01942 0.55202 D18 2.67763 0.00015 0.00649 0.01358 0.02002 2.69765 D19 -1.51625 0.00013 0.00708 0.01546 0.02253 -1.49373 D20 -2.63022 -0.00001 0.00632 0.01176 0.01804 -2.61219 D21 -0.48519 0.00009 0.00653 0.01218 0.01863 -0.46656 D22 1.60410 0.00007 0.00712 0.01406 0.02115 1.62525 D23 -0.00168 0.00002 0.00012 0.00127 0.00138 -0.00030 D24 -3.13941 0.00000 -0.00190 0.00261 0.00071 -3.13870 D25 3.10558 0.00008 0.00299 0.00232 0.00530 3.11089 D26 -0.03215 0.00006 0.00097 0.00366 0.00463 -0.02752 D27 -2.20108 0.00004 -0.00642 -0.00737 -0.01380 -2.21488 D28 -0.17713 0.00014 -0.00516 -0.00907 -0.01421 -0.19134 D29 1.95056 0.00019 -0.00606 -0.00631 -0.01224 1.93831 D30 0.97653 -0.00004 -0.00942 -0.00848 -0.01795 0.95858 D31 3.00048 0.00006 -0.00816 -0.01018 -0.01836 2.98212 D32 -1.15502 0.00011 -0.00905 -0.00742 -0.01639 -1.17141 D33 -0.00582 0.00000 -0.00056 0.00099 0.00043 -0.00539 D34 3.13900 0.00002 -0.00080 0.00117 0.00037 3.13937 D35 3.13193 0.00002 0.00145 -0.00036 0.00109 3.13302 D36 -0.00645 0.00004 0.00121 -0.00018 0.00104 -0.00541 D37 0.86273 -0.00009 -0.00362 -0.00980 -0.01341 0.84932 D38 -1.11696 -0.00020 -0.00160 -0.01012 -0.01172 -1.12868 D39 3.03090 0.00006 -0.00288 -0.01007 -0.01297 3.01793 D40 1.05121 -0.00005 -0.00086 -0.01040 -0.01128 1.03993 D41 -1.24969 -0.00002 -0.00392 -0.01072 -0.01467 -1.26436 D42 3.05380 -0.00013 -0.00190 -0.01105 -0.01297 3.04083 D43 0.78556 0.00012 0.00774 0.00969 0.01765 0.80321 D44 2.90155 0.00022 0.00919 0.00868 0.01802 2.91958 D45 -1.36920 0.00003 0.00937 0.00761 0.01704 -1.35217 D46 -1.06207 -0.00006 -0.00325 -0.00045 -0.00377 -1.06584 D47 0.89047 -0.00018 -0.00412 -0.00019 -0.00429 0.88617 Item Value Threshold Converged? Maximum Force 0.000972 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.043477 0.001800 NO RMS Displacement 0.011474 0.001200 NO Predicted change in Energy=-1.014202D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.876980 -1.029132 0.165459 2 6 0 -1.616663 -1.396784 0.632378 3 6 0 -0.530806 -0.503209 0.555231 4 6 0 -0.726958 0.769193 -0.007033 5 6 0 -2.002931 1.130337 -0.475371 6 6 0 -3.072920 0.241610 -0.388428 7 1 0 0.917318 -2.036241 0.998060 8 1 0 -3.708026 -1.729669 0.229261 9 1 0 -1.469270 -2.387647 1.058914 10 6 0 0.782591 -0.942264 1.104520 11 6 0 0.369472 1.785799 -0.184525 12 1 0 -2.157778 2.115643 -0.914550 13 1 0 -4.056336 0.532864 -0.752265 14 1 0 0.099215 2.764623 0.266611 15 16 0 2.199298 -0.095392 0.331936 16 8 0 1.594473 1.475940 0.478488 17 8 0 2.239839 -0.480233 -1.079035 18 1 0 0.596945 1.925371 -1.263970 19 1 0 0.821392 -0.729480 2.193339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393405 0.000000 3 C 2.435785 1.408373 0.000000 4 C 2.808259 2.427319 1.404856 0.000000 5 C 2.416181 2.786153 2.428531 1.406369 0.000000 6 C 1.399989 2.418071 2.812044 2.434614 1.393654 7 H 4.013002 2.638880 2.154843 3.403574 4.552589 8 H 1.088789 2.155717 3.421285 3.897039 3.403452 9 H 2.150691 1.088792 2.164606 3.413636 3.874924 10 C 3.779132 2.487152 1.489798 2.538379 3.814559 11 C 4.311122 3.839388 2.568520 1.505706 2.478411 12 H 3.401953 3.875944 3.415506 2.164201 1.089810 13 H 2.161696 3.404817 3.900302 3.419939 2.156413 14 H 4.822919 4.516119 3.340502 2.176967 2.764136 15 S 5.164124 4.042950 2.769412 3.070078 4.451166 16 O 5.134906 4.311337 2.905121 2.474725 3.737727 17 O 5.294515 4.317593 3.216804 3.392954 4.578148 18 H 4.779174 4.419605 3.237177 2.160869 2.830781 19 H 4.228479 2.970859 2.136126 3.079779 4.307868 6 7 8 9 10 6 C 0.000000 7 H 4.799266 0.000000 8 H 2.161213 4.698813 0.000000 9 H 3.402864 2.413088 2.476547 0.000000 10 C 4.300630 1.107371 4.642383 2.676208 0.000000 11 C 3.778381 4.038147 5.399604 4.727025 3.045428 12 H 2.150881 5.509305 4.300930 4.964698 4.698214 13 H 1.088261 5.865251 2.490736 4.301472 5.388772 14 H 4.105741 4.924693 5.890258 5.443692 3.861360 15 S 5.331864 2.419523 6.130080 4.386493 1.822399 16 O 4.905066 3.614403 6.201173 4.964949 2.626553 17 O 5.405868 2.912825 6.216899 4.686848 2.665513 18 H 4.131529 4.573159 5.841390 5.316687 3.723914 19 H 4.772232 1.773561 5.037222 3.046895 1.110094 11 12 13 14 15 11 C 0.000000 12 H 2.651175 0.000000 13 H 4.634647 2.477105 0.000000 14 H 1.111152 2.628752 4.825708 0.000000 15 S 2.674672 5.042471 6.379902 3.548845 0.000000 16 O 1.426964 4.053291 5.859675 1.985294 1.690081 17 O 3.071372 5.109273 6.385528 4.113651 1.463074 18 H 1.111947 2.783307 4.884050 1.815146 3.032809 19 H 3.490715 5.160344 5.836293 4.054944 2.401149 16 17 18 19 16 O 0.000000 17 O 2.582438 0.000000 18 H 2.057476 2.918944 0.000000 19 H 2.898663 3.575269 4.364813 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 2.945429 -0.862737 0.138900 2 6 0 1.708371 -1.443278 -0.133567 3 6 0 0.553352 -0.648603 -0.267504 4 6 0 0.656553 0.744243 -0.116015 5 6 0 1.909796 1.320149 0.158920 6 6 0 3.048330 0.526020 0.282896 7 1 0 -0.771530 -2.344866 -0.163919 8 1 0 3.830685 -1.488197 0.241774 9 1 0 1.633652 -2.524176 -0.241011 10 6 0 -0.732800 -1.325498 -0.594802 11 6 0 -0.516644 1.685145 -0.189915 12 1 0 1.992758 2.400065 0.279683 13 1 0 4.013213 0.983030 0.493736 14 1 0 -0.342656 2.502081 -0.922719 15 16 0 -2.194290 -0.392158 -0.034388 16 8 0 -1.728806 1.103770 -0.668341 17 8 0 -2.163330 -0.341138 1.427468 18 1 0 -0.725348 2.123003 0.810660 19 1 0 -0.819377 -1.450095 -1.694479 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1301274 0.7424911 0.6208204 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 343.3397089565 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Endo\Endo product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001875 0.000748 0.000080 Ang= 0.23 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) = -0.779879446783E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9977 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 -0.000037055 0.000010133 -0.000045212 2 6 0.000015654 -0.000048153 0.000053119 3 6 -0.000016412 0.000143526 0.000056593 4 6 -0.000053965 0.000258751 -0.000181316 5 6 0.000043867 -0.000107868 -0.000035410 6 6 0.000001479 0.000013752 0.000064769 7 1 -0.000008234 0.000005785 -0.000032382 8 1 -0.000008336 0.000008147 0.000006285 9 1 -0.000023998 0.000020706 0.000064355 10 6 0.000025131 -0.000226780 0.000126151 11 6 -0.000162777 -0.000073143 0.000084890 12 1 0.000005674 -0.000009353 0.000001178 13 1 0.000000633 -0.000015885 -0.000032323 14 1 0.000043676 0.000038265 -0.000055900 15 16 -0.000035217 0.001094363 0.000229678 16 8 0.000187908 -0.000741496 0.000104331 17 8 0.000012091 -0.000333244 -0.000267623 18 1 0.000001952 0.000093877 -0.000010897 19 1 0.000007929 -0.000131381 -0.000130288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001094363 RMS 0.000203048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000576166 RMS 0.000092547 Search for a local minimum. Step number 13 out of a maximum of 111 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 10 11 12 13 DE= -1.76D-05 DEPred=-1.01D-05 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 7.77D-02 DXNew= 7.3842D-01 2.3317D-01 Trust test= 1.74D+00 RLast= 7.77D-02 DXMaxT set to 4.39D-01 ITU= 1 1 0 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00057 0.00437 0.01314 0.01619 0.01792 Eigenvalues --- 0.01998 0.02095 0.02119 0.02121 0.02135 Eigenvalues --- 0.02520 0.04391 0.05864 0.06394 0.06695 Eigenvalues --- 0.07085 0.10168 0.10981 0.12038 0.12280 Eigenvalues --- 0.14796 0.15997 0.16001 0.16003 0.16038 Eigenvalues --- 0.19567 0.21428 0.22002 0.22580 0.22802 Eigenvalues --- 0.24010 0.24646 0.32303 0.32364 0.32653 Eigenvalues --- 0.33069 0.33210 0.34410 0.34870 0.34938 Eigenvalues --- 0.35000 0.35055 0.37382 0.40375 0.41538 Eigenvalues --- 0.43547 0.45093 0.45849 0.46489 0.64343 Eigenvalues --- 0.91463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.53775886D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71211 -0.60702 -0.00609 -0.19152 0.09252 Iteration 1 RMS(Cart)= 0.01514864 RMS(Int)= 0.00012948 Iteration 2 RMS(Cart)= 0.00015908 RMS(Int)= 0.00002234 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63315 0.00004 0.00067 -0.00030 0.00037 2.63352 R2 2.64560 -0.00002 0.00040 -0.00046 -0.00006 2.64554 R3 2.05751 0.00000 0.00010 -0.00008 0.00003 2.05754 R4 2.66144 0.00005 0.00045 -0.00025 0.00020 2.66164 R5 2.05752 0.00000 0.00008 -0.00006 0.00002 2.05754 R6 2.65479 0.00010 0.00072 -0.00012 0.00060 2.65539 R7 2.81531 0.00013 0.00188 -0.00002 0.00182 2.81713 R8 2.65765 -0.00006 0.00006 -0.00046 -0.00039 2.65726 R9 2.84537 -0.00010 -0.00069 -0.00042 -0.00107 2.84430 R10 2.63362 0.00000 0.00049 -0.00034 0.00015 2.63378 R11 2.05944 -0.00001 -0.00003 -0.00003 -0.00005 2.05939 R12 2.05652 0.00001 0.00008 -0.00004 0.00003 2.05655 R13 2.09263 0.00000 0.00052 0.00015 0.00067 2.09330 R14 3.44384 0.00014 -0.00032 0.00008 -0.00029 3.44355 R15 2.09777 -0.00015 -0.00041 -0.00019 -0.00061 2.09717 R16 2.09977 0.00000 -0.00045 0.00021 -0.00024 2.09953 R17 2.69657 0.00014 -0.00126 0.00033 -0.00089 2.69568 R18 2.10127 0.00002 -0.00008 0.00015 0.00008 2.10135 R19 3.19379 -0.00058 -0.00066 -0.00104 -0.00169 3.19210 R20 2.76481 0.00035 0.00050 0.00042 0.00092 2.76573 A1 2.09285 0.00000 -0.00002 -0.00005 -0.00007 2.09278 A2 2.09552 0.00001 0.00009 -0.00002 0.00007 2.09558 A3 2.09482 -0.00001 -0.00007 0.00007 0.00000 2.09482 A4 2.10784 -0.00002 0.00005 0.00019 0.00023 2.10807 A5 2.08729 0.00000 -0.00006 -0.00022 -0.00027 2.08703 A6 2.08805 0.00002 0.00001 0.00003 0.00004 2.08809 A7 2.08165 0.00000 -0.00025 -0.00021 -0.00044 2.08121 A8 2.06295 -0.00005 -0.00065 -0.00144 -0.00205 2.06091 A9 2.13836 0.00004 0.00088 0.00168 0.00250 2.14086 A10 2.08580 -0.00003 0.00025 -0.00004 0.00019 2.08599 A11 2.16159 -0.00011 -0.00150 -0.00010 -0.00156 2.16002 A12 2.03536 0.00013 0.00136 0.00012 0.00148 2.03684 A13 2.10836 0.00003 -0.00003 0.00020 0.00017 2.10853 A14 2.08895 -0.00002 -0.00004 -0.00007 -0.00011 2.08885 A15 2.08587 -0.00001 0.00008 -0.00014 -0.00006 2.08581 A16 2.08984 0.00002 0.00001 -0.00008 -0.00006 2.08978 A17 2.09633 -0.00002 -0.00011 0.00012 0.00000 2.09633 A18 2.09701 0.00000 0.00010 -0.00004 0.00006 2.09708 A19 1.94223 0.00005 -0.00118 -0.00105 -0.00219 1.94005 A20 1.97369 -0.00005 0.00354 0.00166 0.00508 1.97877 A21 1.91342 -0.00002 -0.00136 0.00042 -0.00094 1.91248 A22 1.90048 0.00004 -0.00097 -0.00068 -0.00161 1.89887 A23 1.85397 -0.00003 -0.00111 -0.00013 -0.00126 1.85271 A24 1.87503 0.00001 0.00088 -0.00031 0.00061 1.87564 A25 1.94958 0.00003 0.00088 0.00033 0.00118 1.95076 A26 2.00837 0.00000 -0.00044 -0.00139 -0.00175 2.00662 A27 1.92639 0.00006 -0.00049 0.00079 0.00030 1.92669 A28 1.78384 0.00003 -0.00025 0.00029 0.00004 1.78388 A29 1.91062 -0.00008 -0.00125 -0.00051 -0.00176 1.90887 A30 1.87831 -0.00006 0.00152 0.00044 0.00193 1.88024 A31 1.68815 -0.00001 0.00074 0.00147 0.00217 1.69032 A32 1.88404 -0.00017 -0.00021 -0.00125 -0.00147 1.88258 A33 1.91569 0.00017 -0.00196 0.00102 -0.00094 1.91475 A34 2.05875 0.00016 -0.00215 0.00019 -0.00193 2.05682 D1 0.00043 -0.00001 0.00053 -0.00005 0.00047 0.00090 D2 -3.13778 -0.00003 -0.00014 -0.00026 -0.00041 -3.13820 D3 3.13983 0.00000 -0.00019 0.00033 0.00015 3.13998 D4 0.00161 -0.00002 -0.00086 0.00013 -0.00073 0.00088 D5 0.00531 -0.00001 -0.00109 -0.00064 -0.00173 0.00358 D6 -3.13945 -0.00001 -0.00077 -0.00080 -0.00156 -3.14101 D7 -3.13409 -0.00002 -0.00038 -0.00103 -0.00141 -3.13550 D8 0.00434 -0.00002 -0.00006 -0.00119 -0.00124 0.00310 D9 -0.00608 0.00002 0.00098 0.00154 0.00251 -0.00357 D10 3.11365 0.00001 -0.00010 0.00310 0.00299 3.11664 D11 3.13213 0.00005 0.00165 0.00174 0.00339 3.13552 D12 -0.03133 0.00003 0.00057 0.00331 0.00387 -0.02745 D13 0.00597 -0.00003 -0.00190 -0.00230 -0.00420 0.00178 D14 -3.10288 -0.00004 -0.00668 -0.00164 -0.00832 -3.11120 D15 -3.11277 -0.00001 -0.00075 -0.00390 -0.00464 -3.11741 D16 0.06156 -0.00002 -0.00553 -0.00324 -0.00876 0.05280 D17 0.55202 0.00003 0.01683 0.00963 0.02648 0.57850 D18 2.69765 0.00008 0.01728 0.00917 0.02645 2.72410 D19 -1.49373 0.00005 0.01977 0.01016 0.02991 -1.46381 D20 -2.61219 0.00001 0.01570 0.01123 0.02694 -2.58525 D21 -0.46656 0.00007 0.01615 0.01076 0.02691 -0.43965 D22 1.62525 0.00003 0.01864 0.01176 0.03037 1.65562 D23 -0.00030 0.00001 0.00135 0.00164 0.00299 0.00269 D24 -3.13870 0.00001 0.00004 0.00121 0.00125 -3.13745 D25 3.11089 0.00002 0.00574 0.00102 0.00677 3.11765 D26 -0.02752 0.00002 0.00443 0.00059 0.00503 -0.02249 D27 -2.21488 0.00003 -0.01064 -0.00537 -0.01600 -2.23088 D28 -0.19134 0.00009 -0.01062 -0.00568 -0.01629 -0.20762 D29 1.93831 0.00006 -0.00931 -0.00549 -0.01478 1.92353 D30 0.95858 0.00002 -0.01527 -0.00472 -0.01999 0.93859 D31 2.98212 0.00008 -0.01526 -0.00504 -0.02028 2.96184 D32 -1.17141 0.00006 -0.01394 -0.00485 -0.01877 -1.19019 D33 -0.00539 0.00000 0.00015 -0.00015 0.00000 -0.00539 D34 3.13937 0.00001 -0.00017 0.00000 -0.00017 3.13920 D35 3.13302 0.00001 0.00146 0.00027 0.00173 3.13475 D36 -0.00541 0.00001 0.00114 0.00043 0.00157 -0.00384 D37 0.84932 -0.00005 -0.01147 -0.00907 -0.02057 0.82875 D38 -1.12868 -0.00018 -0.00959 -0.01044 -0.02003 -1.14871 D39 3.01793 0.00001 -0.01123 -0.00977 -0.02103 2.99690 D40 1.03993 -0.00012 -0.00935 -0.01114 -0.02049 1.01945 D41 -1.26436 0.00000 -0.01256 -0.01042 -0.02300 -1.28735 D42 3.04083 -0.00013 -0.01067 -0.01179 -0.02246 3.01837 D43 0.80321 0.00004 0.01364 0.00639 0.02007 0.82328 D44 2.91958 0.00010 0.01432 0.00625 0.02060 2.94018 D45 -1.35217 0.00001 0.01340 0.00598 0.01940 -1.33277 D46 -1.06584 -0.00004 -0.00238 0.00041 -0.00194 -1.06778 D47 0.88617 -0.00018 -0.00283 -0.00004 -0.00286 0.88331 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.063879 0.001800 NO RMS Displacement 0.015144 0.001200 NO Predicted change in Energy=-9.272923D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881146 -1.025270 0.174446 2 6 0 -1.619540 -1.393966 0.637629 3 6 0 -0.531535 -0.503638 0.551721 4 6 0 -0.728016 0.767978 -0.012988 5 6 0 -2.004477 1.129273 -0.479253 6 6 0 -3.076119 0.243165 -0.384968 7 1 0 0.921935 -2.039439 0.964257 8 1 0 -3.713731 -1.723328 0.245226 9 1 0 -1.473215 -2.382977 1.068831 10 6 0 0.783585 -0.948195 1.095045 11 6 0 0.368910 1.783388 -0.189444 12 1 0 -2.158975 2.113354 -0.921225 13 1 0 -4.060047 0.534732 -0.747217 14 1 0 0.092818 2.767949 0.245051 15 16 0 2.203544 -0.082817 0.349779 16 8 0 1.584122 1.482054 0.494178 17 8 0 2.267911 -0.459714 -1.062954 18 1 0 0.609463 1.910476 -1.267637 19 1 0 0.816389 -0.761696 2.188543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393601 0.000000 3 C 2.436207 1.408480 0.000000 4 C 2.808351 2.427368 1.405172 0.000000 5 C 2.416181 2.786097 2.428758 1.406161 0.000000 6 C 1.399959 2.418165 2.812474 2.434622 1.393734 7 H 4.014445 2.642427 2.154402 3.399844 4.548445 8 H 1.088804 2.155945 3.421689 3.897149 3.403491 9 H 2.150711 1.088802 2.164735 3.413820 3.874881 10 C 3.779378 2.486554 1.490763 2.541245 3.816750 11 C 4.310898 3.838431 2.567219 1.505138 2.478875 12 H 3.401909 3.875861 3.415666 2.163925 1.089781 13 H 2.161684 3.404959 3.900750 3.419931 2.156537 14 H 4.820577 4.517502 3.344719 2.177209 2.758355 15 S 5.174266 4.051905 2.774622 3.074003 4.456893 16 O 5.131035 4.307612 2.902119 2.472470 3.734978 17 O 5.325767 4.344776 3.232028 3.403709 4.595529 18 H 4.783572 4.417898 3.231082 2.160624 2.839808 19 H 4.218747 2.956154 2.136043 3.093837 4.318586 6 7 8 9 10 6 C 0.000000 7 H 4.797408 0.000000 8 H 2.161200 4.701738 0.000000 9 H 3.402859 2.421921 2.476565 0.000000 10 C 4.301987 1.107728 4.642078 2.674404 0.000000 11 C 3.778722 4.031237 5.399440 4.726021 3.046869 12 H 2.150891 5.503884 4.300930 4.964632 4.700754 13 H 1.088279 5.863075 2.490725 4.301482 5.390156 14 H 4.100442 4.931093 5.887393 5.446385 3.874194 15 S 5.340501 2.418362 6.141364 4.396172 1.822247 16 O 4.901591 3.613915 6.197072 4.961452 2.628310 17 O 5.432527 2.901166 6.252047 4.715874 2.664357 18 H 4.140355 4.547617 5.846648 5.313226 3.712760 19 H 4.773292 1.772751 5.022271 3.020695 1.109773 11 12 13 14 15 11 C 0.000000 12 H 2.652279 0.000000 13 H 4.635290 2.477176 0.000000 14 H 1.111024 2.619020 4.818521 0.000000 15 S 2.671959 5.046799 6.388845 3.548662 0.000000 16 O 1.426493 4.051256 5.856204 1.984837 1.689188 17 O 3.066061 5.122312 6.413397 4.106058 1.463560 18 H 1.111987 2.797393 4.895695 1.813947 3.021646 19 H 3.511767 5.175843 5.837725 4.093789 2.401277 16 17 18 19 16 O 0.000000 17 O 2.581219 0.000000 18 H 2.058518 2.900025 0.000000 19 H 2.914567 3.573562 4.373614 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 2.951767 -0.860820 0.133989 2 6 0 1.713685 -1.443426 -0.130295 3 6 0 0.556215 -0.650837 -0.256324 4 6 0 0.658982 0.742718 -0.108161 5 6 0 1.912582 1.320308 0.160479 6 6 0 3.053153 0.528003 0.278136 7 1 0 -0.771355 -2.341604 -0.113811 8 1 0 3.838802 -1.484778 0.230625 9 1 0 1.640451 -2.524385 -0.238247 10 6 0 -0.730952 -1.333657 -0.571491 11 6 0 -0.515508 1.680880 -0.184760 12 1 0 1.994688 2.400428 0.279731 13 1 0 4.018420 0.986505 0.484014 14 1 0 -0.337484 2.505844 -0.907336 15 16 0 -2.197964 -0.390090 -0.044098 16 8 0 -1.719489 1.099174 -0.681680 17 8 0 -2.189212 -0.326706 1.418063 18 1 0 -0.735057 2.109471 0.817550 19 1 0 -0.810984 -1.488794 -1.667449 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1387879 0.7399183 0.6186254 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 343.2519537241 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Endo\Endo product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002063 0.001014 0.000201 Ang= 0.26 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) = -0.779994850633E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9977 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 0.000110423 0.000022247 -0.000051204 2 6 -0.000029670 0.000052906 0.000010111 3 6 0.000285192 0.000101752 0.000016215 4 6 -0.000034477 -0.000263157 0.000314335 5 6 -0.000055209 -0.000050675 0.000052036 6 6 0.000043123 -0.000062915 0.000007985 7 1 -0.000047580 0.000041454 -0.000094098 8 1 0.000013666 0.000013336 0.000018799 9 1 -0.000012093 0.000015310 0.000015575 10 6 -0.000463171 -0.000232438 -0.000030763 11 6 -0.000216756 0.000259452 -0.000397524 12 1 0.000003060 0.000004448 -0.000030514 13 1 0.000013688 -0.000006900 -0.000018544 14 1 -0.000012008 0.000074900 0.000049645 15 16 -0.000068226 0.000684642 0.000034281 16 8 0.000361075 -0.000470202 0.000236715 17 8 -0.000001490 -0.000240528 -0.000047854 18 1 0.000052546 0.000061961 -0.000067304 19 1 0.000057908 -0.000005592 -0.000017892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684642 RMS 0.000178557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398299 RMS 0.000089103 Search for a local minimum. Step number 14 out of a maximum of 111 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 10 11 12 13 14 DE= -1.15D-05 DEPred=-9.27D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 7.3842D-01 3.1342D-01 Trust test= 1.24D+00 RLast= 1.04D-01 DXMaxT set to 4.39D-01 ITU= 1 1 1 0 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00047 0.00350 0.01350 0.01616 0.01781 Eigenvalues --- 0.01987 0.02085 0.02118 0.02122 0.02138 Eigenvalues --- 0.02565 0.04425 0.05796 0.06130 0.06760 Eigenvalues --- 0.07148 0.10238 0.11006 0.12015 0.12224 Eigenvalues --- 0.14423 0.15994 0.16001 0.16003 0.16045 Eigenvalues --- 0.19538 0.21675 0.22002 0.22600 0.22873 Eigenvalues --- 0.24309 0.24624 0.32124 0.32392 0.32769 Eigenvalues --- 0.32990 0.33209 0.34408 0.34876 0.34935 Eigenvalues --- 0.35000 0.35056 0.37871 0.41255 0.41731 Eigenvalues --- 0.44444 0.45145 0.45851 0.46530 0.71504 Eigenvalues --- 0.91211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.50607459D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64019 -0.87712 0.22752 -0.00631 0.01572 Iteration 1 RMS(Cart)= 0.00987486 RMS(Int)= 0.00005798 Iteration 2 RMS(Cart)= 0.00007076 RMS(Int)= 0.00000915 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63352 -0.00014 -0.00002 0.00019 0.00017 2.63369 R2 2.64554 -0.00010 -0.00018 0.00019 0.00001 2.64555 R3 2.05754 -0.00002 -0.00003 0.00006 0.00003 2.05757 R4 2.66164 -0.00007 -0.00013 0.00046 0.00033 2.66197 R5 2.05754 -0.00001 -0.00004 0.00009 0.00006 2.05759 R6 2.65539 -0.00012 0.00014 -0.00002 0.00011 2.65550 R7 2.81713 -0.00040 0.00060 -0.00046 0.00013 2.81726 R8 2.65726 0.00001 -0.00030 0.00040 0.00009 2.65735 R9 2.84430 0.00020 -0.00056 0.00051 -0.00004 2.84426 R10 2.63378 -0.00006 -0.00010 0.00031 0.00021 2.63398 R11 2.05939 0.00002 -0.00004 0.00013 0.00010 2.05948 R12 2.05655 -0.00001 -0.00001 0.00006 0.00005 2.05660 R13 2.09330 -0.00004 0.00028 0.00012 0.00040 2.09370 R14 3.44355 0.00012 -0.00004 0.00029 0.00024 3.44379 R15 2.09717 -0.00002 -0.00030 0.00008 -0.00022 2.09695 R16 2.09953 0.00009 -0.00004 0.00007 0.00003 2.09956 R17 2.69568 0.00035 -0.00029 0.00050 0.00022 2.69590 R18 2.10135 0.00008 0.00002 0.00009 0.00011 2.10146 R19 3.19210 -0.00029 -0.00108 -0.00038 -0.00145 3.19065 R20 2.76573 0.00011 0.00042 0.00014 0.00056 2.76629 A1 2.09278 0.00000 -0.00002 -0.00006 -0.00008 2.09270 A2 2.09558 -0.00001 0.00000 -0.00002 -0.00002 2.09556 A3 2.09482 0.00001 0.00002 0.00007 0.00010 2.09492 A4 2.10807 0.00002 0.00011 0.00017 0.00028 2.10835 A5 2.08703 -0.00001 -0.00013 -0.00017 -0.00029 2.08674 A6 2.08809 0.00000 0.00001 -0.00001 0.00001 2.08810 A7 2.08121 0.00003 -0.00019 -0.00012 -0.00029 2.08092 A8 2.06091 -0.00015 -0.00104 -0.00085 -0.00186 2.05904 A9 2.14086 0.00012 0.00123 0.00097 0.00217 2.14303 A10 2.08599 -0.00005 0.00005 -0.00003 0.00002 2.08602 A11 2.16002 0.00008 -0.00063 0.00022 -0.00042 2.15961 A12 2.03684 -0.00003 0.00061 -0.00022 0.00041 2.03725 A13 2.10853 0.00001 0.00008 0.00014 0.00022 2.10875 A14 2.08885 0.00000 -0.00002 -0.00007 -0.00009 2.08875 A15 2.08581 -0.00001 -0.00006 -0.00007 -0.00013 2.08568 A16 2.08978 -0.00001 -0.00004 -0.00011 -0.00015 2.08963 A17 2.09633 0.00001 0.00004 0.00009 0.00013 2.09646 A18 2.09708 0.00000 0.00000 0.00002 0.00002 2.09710 A19 1.94005 -0.00001 -0.00104 -0.00087 -0.00189 1.93816 A20 1.97877 -0.00006 0.00208 0.00088 0.00291 1.98168 A21 1.91248 0.00004 -0.00020 0.00051 0.00032 1.91281 A22 1.89887 0.00004 -0.00071 -0.00058 -0.00127 1.89760 A23 1.85271 0.00003 -0.00050 0.00038 -0.00013 1.85259 A24 1.87564 -0.00003 0.00025 -0.00035 -0.00009 1.87555 A25 1.95076 0.00005 0.00049 0.00016 0.00065 1.95141 A26 2.00662 -0.00023 -0.00080 -0.00124 -0.00204 2.00457 A27 1.92669 0.00011 0.00033 0.00074 0.00106 1.92776 A28 1.78388 0.00007 0.00012 -0.00034 -0.00022 1.78366 A29 1.90887 -0.00003 -0.00078 0.00015 -0.00064 1.90823 A30 1.88024 0.00003 0.00060 0.00051 0.00111 1.88135 A31 1.69032 0.00009 0.00112 0.00147 0.00255 1.69287 A32 1.88258 -0.00019 -0.00088 -0.00101 -0.00189 1.88069 A33 1.91475 0.00014 0.00007 0.00041 0.00050 1.91525 A34 2.05682 0.00000 -0.00030 -0.00030 -0.00060 2.05622 D1 0.00090 -0.00002 0.00028 -0.00069 -0.00041 0.00049 D2 -3.13820 -0.00001 -0.00018 -0.00003 -0.00021 -3.13841 D3 3.13998 -0.00001 0.00023 -0.00060 -0.00037 3.13961 D4 0.00088 0.00000 -0.00023 0.00007 -0.00017 0.00071 D5 0.00358 -0.00001 -0.00086 -0.00050 -0.00137 0.00221 D6 -3.14101 -0.00001 -0.00080 -0.00031 -0.00110 3.14107 D7 -3.13550 -0.00002 -0.00081 -0.00060 -0.00141 -3.13691 D8 0.00310 -0.00002 -0.00074 -0.00040 -0.00115 0.00195 D9 -0.00357 0.00003 0.00125 0.00117 0.00243 -0.00115 D10 3.11664 0.00003 0.00196 0.00134 0.00330 3.11994 D11 3.13552 0.00002 0.00172 0.00051 0.00223 3.13775 D12 -0.02745 0.00002 0.00243 0.00067 0.00310 -0.02436 D13 0.00178 -0.00001 -0.00219 -0.00047 -0.00266 -0.00088 D14 -3.11120 0.00004 -0.00393 0.00051 -0.00342 -3.11462 D15 -3.11741 -0.00001 -0.00290 -0.00062 -0.00352 -3.12092 D16 0.05280 0.00004 -0.00464 0.00036 -0.00427 0.04853 D17 0.57850 0.00003 0.01150 0.00657 0.01808 0.59658 D18 2.72410 0.00004 0.01131 0.00580 0.01712 2.74122 D19 -1.46381 -0.00002 0.01286 0.00630 0.01916 -1.44465 D20 -2.58525 0.00003 0.01221 0.00672 0.01895 -2.56630 D21 -0.43965 0.00004 0.01202 0.00595 0.01798 -0.42167 D22 1.65562 -0.00002 0.01357 0.00646 0.02003 1.67565 D23 0.00269 -0.00001 0.00164 -0.00072 0.00092 0.00361 D24 -3.13745 0.00003 0.00072 0.00061 0.00133 -3.13612 D25 3.11765 -0.00006 0.00324 -0.00162 0.00161 3.11926 D26 -0.02249 -0.00002 0.00232 -0.00029 0.00203 -0.02046 D27 -2.23088 0.00003 -0.00550 -0.00481 -0.01031 -2.24119 D28 -0.20762 0.00001 -0.00553 -0.00598 -0.01151 -0.21913 D29 1.92353 -0.00004 -0.00506 -0.00563 -0.01069 1.91284 D30 0.93859 0.00008 -0.00718 -0.00386 -0.01105 0.92754 D31 2.96184 0.00006 -0.00722 -0.00503 -0.01224 2.94960 D32 -1.19019 0.00001 -0.00675 -0.00468 -0.01143 -1.20161 D33 -0.00539 0.00002 -0.00010 0.00121 0.00111 -0.00428 D34 3.13920 0.00003 -0.00017 0.00102 0.00085 3.14005 D35 3.13475 -0.00002 0.00082 -0.00012 0.00070 3.13545 D36 -0.00384 -0.00002 0.00075 -0.00032 0.00043 -0.00341 D37 0.82875 0.00001 -0.00931 -0.00587 -0.01518 0.81357 D38 -1.14871 -0.00012 -0.00960 -0.00663 -0.01623 -1.16494 D39 2.99690 -0.00001 -0.00973 -0.00681 -0.01654 2.98036 D40 1.01945 -0.00014 -0.01002 -0.00757 -0.01759 1.00185 D41 -1.28735 0.00003 -0.01054 -0.00683 -0.01737 -1.30472 D42 3.01837 -0.00011 -0.01084 -0.00759 -0.01842 2.99996 D43 0.82328 -0.00002 0.00722 0.00474 0.01196 0.83524 D44 2.94018 -0.00003 0.00748 0.00404 0.01151 2.95169 D45 -1.33277 -0.00002 0.00689 0.00424 0.01113 -1.32164 D46 -1.06778 -0.00002 0.00004 0.00054 0.00059 -1.06719 D47 0.88331 -0.00015 -0.00042 0.00018 -0.00025 0.88307 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.044790 0.001800 NO RMS Displacement 0.009875 0.001200 NO Predicted change in Energy=-3.257316D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.883482 -1.023068 0.179898 2 6 0 -1.621199 -1.391796 0.641478 3 6 0 -0.531935 -0.503263 0.550295 4 6 0 -0.728836 0.767850 -0.015544 5 6 0 -2.005872 1.129064 -0.480437 6 6 0 -3.078179 0.243946 -0.382835 7 1 0 0.923917 -2.041041 0.940555 8 1 0 -3.716682 -1.720012 0.254589 9 1 0 -1.475366 -2.379708 1.075434 10 6 0 0.783662 -0.952103 1.089114 11 6 0 0.368352 1.782677 -0.193526 12 1 0 -2.160296 2.112315 -0.924403 13 1 0 -4.062281 0.535343 -0.744828 14 1 0 0.089318 2.770901 0.230696 15 16 0 2.205711 -0.074524 0.362005 16 8 0 1.577796 1.486467 0.502684 17 8 0 2.286708 -0.449287 -1.050746 18 1 0 0.616800 1.901423 -1.270939 19 1 0 0.813742 -0.783854 2.185531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393690 0.000000 3 C 2.436629 1.408653 0.000000 4 C 2.808573 2.427357 1.405230 0.000000 5 C 2.416178 2.785930 2.428866 1.406209 0.000000 6 C 1.399965 2.418194 2.812901 2.434911 1.393845 7 H 4.013869 2.643592 2.153270 3.396407 4.544497 8 H 1.088821 2.156028 3.422065 3.897390 3.403582 9 H 2.150638 1.088832 2.164920 3.413892 3.874746 10 C 3.778843 2.485370 1.490832 2.542864 3.817885 11 C 4.311157 3.838336 2.566964 1.505115 2.479207 12 H 3.401927 3.875745 3.415778 2.163952 1.089832 13 H 2.161789 3.405083 3.901203 3.420201 2.156671 14 H 4.820199 4.519143 3.347872 2.177665 2.755206 15 S 5.180037 4.056914 2.777405 3.076313 4.460467 16 O 5.128836 4.305489 2.900389 2.470936 3.733222 17 O 5.345519 4.361615 3.242066 3.412707 4.608979 18 H 4.786392 4.417156 3.227847 2.161421 2.846021 19 H 4.212985 2.946631 2.136253 3.103556 4.326299 6 7 8 9 10 6 C 0.000000 7 H 4.794716 0.000000 8 H 2.161279 4.701996 0.000000 9 H 3.402810 2.426818 2.476384 0.000000 10 C 4.302440 1.107939 4.641036 2.672350 0.000000 11 C 3.779167 4.026861 5.399735 4.725992 3.049044 12 H 2.150955 5.499164 4.301057 4.964548 4.702318 13 H 1.088305 5.860072 2.490963 4.301511 5.390641 14 H 4.098165 4.935103 5.886808 5.448907 3.883265 15 S 5.345625 2.417624 6.147675 4.401498 1.822376 16 O 4.899603 3.614222 6.194720 4.959551 2.630812 17 O 5.450568 2.890703 6.273702 4.732903 2.662888 18 H 4.145941 4.530789 5.849880 5.311375 3.706792 19 H 4.774927 1.772745 5.012950 3.003178 1.109659 11 12 13 14 15 11 C 0.000000 12 H 2.652716 0.000000 13 H 4.635762 2.477224 0.000000 14 H 1.111041 2.613188 4.815096 0.000000 15 S 2.670898 5.049666 6.394118 3.548634 0.000000 16 O 1.426607 4.049889 5.854178 1.984771 1.688419 17 O 3.065384 5.133577 6.432165 4.103684 1.463855 18 H 1.112046 2.806568 4.902731 1.813598 3.015877 19 H 3.527799 5.186943 5.839767 4.120977 2.401245 16 17 18 19 16 O 0.000000 17 O 2.581248 0.000000 18 H 2.059477 2.891871 0.000000 19 H 2.927475 3.571422 4.381402 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 2.955349 -0.860227 0.131108 2 6 0 1.716595 -1.443448 -0.129110 3 6 0 0.557775 -0.651744 -0.250118 4 6 0 0.660680 0.742066 -0.103914 5 6 0 1.914874 1.320240 0.160916 6 6 0 3.056324 0.528584 0.275705 7 1 0 -0.770592 -2.337951 -0.080656 8 1 0 3.843103 -1.483740 0.224156 9 1 0 1.643957 -2.524424 -0.237594 10 6 0 -0.729426 -1.338450 -0.556923 11 6 0 -0.514385 1.679529 -0.179785 12 1 0 1.996766 2.400462 0.279865 13 1 0 4.021807 0.987656 0.479431 14 1 0 -0.334448 2.509782 -0.895824 15 16 0 -2.199932 -0.388332 -0.051014 16 8 0 -1.713712 1.097766 -0.688088 17 8 0 -2.206520 -0.320919 1.411273 18 1 0 -0.740272 2.101503 0.823987 19 1 0 -0.806268 -1.514047 -1.649902 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1436358 0.7383513 0.6171485 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 343.1821298434 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Endo\Endo product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000912 0.000660 0.000166 Ang= 0.13 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) = -0.780048853197E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9977 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 0.000207147 0.000041823 -0.000013948 2 6 -0.000112792 0.000113901 -0.000069520 3 6 0.000174986 0.000106947 -0.000023584 4 6 -0.000045455 -0.000330459 0.000331557 5 6 -0.000080143 -0.000107847 0.000035675 6 6 0.000147217 -0.000013913 0.000023214 7 1 -0.000020078 0.000027010 -0.000078842 8 1 0.000026186 0.000022543 0.000011003 9 1 -0.000000834 0.000025244 -0.000006078 10 6 -0.000418940 -0.000155545 -0.000028105 11 6 -0.000180405 0.000242849 -0.000392837 12 1 0.000005718 -0.000011029 0.000000847 13 1 0.000033414 -0.000009192 0.000001072 14 1 -0.000038658 0.000043851 0.000056366 15 16 -0.000030807 0.000385375 -0.000064101 16 8 0.000278948 -0.000289890 0.000169029 17 8 -0.000016283 -0.000121246 0.000062974 18 1 0.000029609 0.000000160 -0.000017926 19 1 0.000041167 0.000029417 0.000003205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418940 RMS 0.000145774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352048 RMS 0.000080044 Search for a local minimum. Step number 15 out of a maximum of 111 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 10 11 12 13 14 15 DE= -5.40D-06 DEPred=-3.26D-06 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 7.13D-02 DXNew= 7.3842D-01 2.1397D-01 Trust test= 1.66D+00 RLast= 7.13D-02 DXMaxT set to 4.39D-01 ITU= 1 1 1 1 0 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00306 0.01448 0.01615 0.01739 Eigenvalues --- 0.01970 0.02075 0.02118 0.02122 0.02137 Eigenvalues --- 0.02507 0.04389 0.05353 0.05987 0.06775 Eigenvalues --- 0.07184 0.10274 0.10965 0.11834 0.12129 Eigenvalues --- 0.13956 0.15990 0.16001 0.16004 0.16040 Eigenvalues --- 0.19552 0.21570 0.22003 0.22583 0.22907 Eigenvalues --- 0.24388 0.24765 0.31723 0.32346 0.32835 Eigenvalues --- 0.32953 0.33235 0.34369 0.34870 0.34933 Eigenvalues --- 0.35003 0.35051 0.37805 0.39682 0.41637 Eigenvalues --- 0.43508 0.45041 0.45894 0.46630 0.73951 Eigenvalues --- 0.91809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.09058839D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.09635 -1.06223 -0.42806 0.38316 0.01078 Iteration 1 RMS(Cart)= 0.00920612 RMS(Int)= 0.00005181 Iteration 2 RMS(Cart)= 0.00006366 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63369 -0.00026 -0.00026 -0.00018 -0.00044 2.63326 R2 2.64555 -0.00015 -0.00023 0.00002 -0.00022 2.64533 R3 2.05757 -0.00003 -0.00004 -0.00001 -0.00005 2.05753 R4 2.66197 -0.00014 -0.00008 0.00034 0.00026 2.66222 R5 2.05759 -0.00003 -0.00002 0.00003 0.00001 2.05760 R6 2.65550 -0.00023 -0.00030 -0.00023 -0.00053 2.65497 R7 2.81726 -0.00035 -0.00070 0.00020 -0.00050 2.81676 R8 2.65735 -0.00008 -0.00001 -0.00005 -0.00005 2.65730 R9 2.84426 0.00012 0.00014 -0.00006 0.00008 2.84433 R10 2.63398 -0.00021 -0.00012 -0.00025 -0.00037 2.63361 R11 2.05948 -0.00001 0.00010 -0.00007 0.00003 2.05951 R12 2.05660 -0.00003 0.00000 -0.00007 -0.00007 2.05653 R13 2.09370 -0.00002 0.00024 0.00016 0.00040 2.09410 R14 3.44379 0.00009 0.00042 0.00029 0.00070 3.44449 R15 2.09695 0.00001 -0.00007 -0.00001 -0.00008 2.09687 R16 2.09956 0.00007 0.00021 -0.00007 0.00014 2.09970 R17 2.69590 0.00027 0.00059 0.00024 0.00084 2.69673 R18 2.10146 0.00002 0.00007 -0.00016 -0.00009 2.10137 R19 3.19065 -0.00017 -0.00142 -0.00001 -0.00143 3.18922 R20 2.76629 -0.00003 0.00040 -0.00004 0.00036 2.76664 A1 2.09270 0.00001 -0.00004 0.00001 -0.00003 2.09267 A2 2.09556 -0.00001 -0.00010 0.00006 -0.00005 2.09552 A3 2.09492 0.00000 0.00014 -0.00007 0.00007 2.09499 A4 2.10835 0.00001 0.00027 0.00002 0.00030 2.10865 A5 2.08674 0.00000 -0.00026 0.00003 -0.00023 2.08650 A6 2.08810 -0.00001 -0.00002 -0.00005 -0.00007 2.08803 A7 2.08092 0.00001 -0.00020 -0.00021 -0.00041 2.08050 A8 2.05904 -0.00009 -0.00175 -0.00004 -0.00180 2.05724 A9 2.14303 0.00009 0.00198 0.00024 0.00224 2.14527 A10 2.08602 -0.00002 -0.00005 0.00019 0.00014 2.08616 A11 2.15961 0.00012 0.00008 0.00014 0.00023 2.15984 A12 2.03725 -0.00010 -0.00006 -0.00034 -0.00041 2.03684 A13 2.10875 -0.00001 0.00019 -0.00003 0.00017 2.10892 A14 2.08875 0.00000 -0.00003 -0.00009 -0.00012 2.08863 A15 2.08568 0.00001 -0.00016 0.00012 -0.00004 2.08564 A16 2.08963 0.00000 -0.00017 0.00001 -0.00016 2.08947 A17 2.09646 0.00001 0.00021 -0.00005 0.00016 2.09661 A18 2.09710 0.00000 -0.00004 0.00004 0.00000 2.09710 A19 1.93816 0.00000 -0.00165 -0.00004 -0.00170 1.93646 A20 1.98168 -0.00005 0.00172 0.00059 0.00232 1.98401 A21 1.91281 0.00003 0.00086 -0.00014 0.00073 1.91354 A22 1.89760 0.00002 -0.00097 -0.00053 -0.00151 1.89609 A23 1.85259 0.00003 0.00032 0.00023 0.00055 1.85314 A24 1.87555 -0.00003 -0.00033 -0.00013 -0.00047 1.87508 A25 1.95141 0.00002 0.00045 -0.00010 0.00034 1.95175 A26 2.00457 -0.00019 -0.00205 -0.00062 -0.00265 2.00192 A27 1.92776 0.00006 0.00131 -0.00024 0.00106 1.92882 A28 1.78366 0.00007 -0.00011 0.00008 -0.00004 1.78362 A29 1.90823 0.00001 -0.00018 0.00040 0.00023 1.90845 A30 1.88135 0.00004 0.00050 0.00058 0.00108 1.88243 A31 1.69287 0.00006 0.00240 0.00060 0.00300 1.69587 A32 1.88069 -0.00013 -0.00199 -0.00048 -0.00247 1.87822 A33 1.91525 0.00008 0.00132 -0.00044 0.00088 1.91613 A34 2.05622 -0.00003 0.00021 -0.00068 -0.00045 2.05577 D1 0.00049 -0.00001 -0.00049 -0.00013 -0.00062 -0.00014 D2 -3.13841 0.00000 -0.00015 -0.00023 -0.00038 -3.13879 D3 3.13961 0.00000 -0.00019 -0.00011 -0.00030 3.13931 D4 0.00071 0.00001 0.00015 -0.00021 -0.00006 0.00066 D5 0.00221 0.00000 -0.00110 0.00039 -0.00071 0.00150 D6 3.14107 0.00000 -0.00084 0.00010 -0.00074 3.14033 D7 -3.13691 -0.00001 -0.00140 0.00037 -0.00103 -3.13794 D8 0.00195 -0.00001 -0.00114 0.00008 -0.00106 0.00089 D9 -0.00115 0.00001 0.00210 -0.00031 0.00178 0.00064 D10 3.11994 0.00002 0.00359 -0.00069 0.00289 3.12283 D11 3.13775 0.00000 0.00175 -0.00021 0.00154 3.13929 D12 -0.02436 0.00001 0.00324 -0.00059 0.00265 -0.02171 D13 -0.00088 0.00000 -0.00211 0.00050 -0.00161 -0.00249 D14 -3.11462 0.00005 -0.00131 0.00118 -0.00013 -3.11475 D15 -3.12092 -0.00001 -0.00362 0.00090 -0.00273 -3.12365 D16 0.04853 0.00004 -0.00283 0.00159 -0.00125 0.04728 D17 0.59658 0.00003 0.01296 0.00356 0.01652 0.61310 D18 2.74122 0.00001 0.01169 0.00326 0.01494 2.75616 D19 -1.44465 -0.00003 0.01302 0.00338 0.01641 -1.42824 D20 -2.56630 0.00003 0.01448 0.00316 0.01764 -2.54866 D21 -0.42167 0.00002 0.01320 0.00286 0.01606 -0.40561 D22 1.67565 -0.00002 0.01453 0.00298 0.01752 1.69318 D23 0.00361 -0.00001 0.00055 -0.00025 0.00030 0.00391 D24 -3.13612 0.00001 0.00125 -0.00060 0.00065 -3.13547 D25 3.11926 -0.00005 -0.00018 -0.00088 -0.00106 3.11820 D26 -0.02046 -0.00003 0.00052 -0.00123 -0.00071 -0.02118 D27 -2.24119 0.00001 -0.00655 -0.00492 -0.01148 -2.25267 D28 -0.21913 -0.00001 -0.00775 -0.00531 -0.01307 -0.23220 D29 1.91284 -0.00005 -0.00756 -0.00519 -0.01276 1.90009 D30 0.92754 0.00006 -0.00578 -0.00426 -0.01005 0.91749 D31 2.94960 0.00004 -0.00698 -0.00465 -0.01164 2.93797 D32 -1.20161 -0.00001 -0.00679 -0.00453 -0.01132 -1.21294 D33 -0.00428 0.00001 0.00107 -0.00020 0.00087 -0.00341 D34 3.14005 0.00001 0.00081 0.00009 0.00090 3.14095 D35 3.13545 -0.00001 0.00037 0.00015 0.00052 3.13597 D36 -0.00341 -0.00001 0.00012 0.00044 0.00055 -0.00286 D37 0.81357 0.00001 -0.01186 -0.00316 -0.01502 0.79855 D38 -1.16494 -0.00007 -0.01372 -0.00279 -0.01651 -1.18144 D39 2.98036 -0.00001 -0.01353 -0.00321 -0.01673 2.96363 D40 1.00185 -0.00009 -0.01539 -0.00283 -0.01822 0.98363 D41 -1.30472 0.00002 -0.01382 -0.00327 -0.01709 -1.32181 D42 2.99996 -0.00006 -0.01567 -0.00290 -0.01857 2.98139 D43 0.83524 -0.00003 0.00722 0.00414 0.01135 0.84659 D44 2.95169 -0.00006 0.00660 0.00373 0.01033 2.96202 D45 -1.32164 0.00000 0.00654 0.00444 0.01098 -1.31066 D46 -1.06719 0.00000 0.00168 -0.00015 0.00151 -1.06568 D47 0.88307 -0.00009 0.00090 -0.00054 0.00036 0.88343 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.041438 0.001800 NO RMS Displacement 0.009206 0.001200 NO Predicted change in Energy=-1.841565D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885031 -1.021180 0.184112 2 6 0 -1.622460 -1.389902 0.644209 3 6 0 -0.532287 -0.502642 0.549462 4 6 0 -0.729743 0.767965 -0.016628 5 6 0 -2.007289 1.129332 -0.479918 6 6 0 -3.079793 0.244997 -0.380196 7 1 0 0.925541 -2.041950 0.918627 8 1 0 -3.718549 -1.717415 0.261456 9 1 0 -1.476865 -2.377163 1.079731 10 6 0 0.783256 -0.955531 1.084278 11 6 0 0.367523 1.782074 -0.198523 12 1 0 -2.161772 2.112230 -0.924682 13 1 0 -4.064021 0.536346 -0.741771 14 1 0 0.085951 2.774099 0.215210 15 16 0 2.207288 -0.066571 0.374144 16 8 0 1.571901 1.491045 0.509463 17 8 0 2.304202 -0.441339 -1.037798 18 1 0 0.622849 1.891028 -1.275314 19 1 0 0.811176 -0.804096 2.183159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393460 0.000000 3 C 2.436753 1.408788 0.000000 4 C 2.808309 2.426939 1.404951 0.000000 5 C 2.415796 2.785371 2.428702 1.406182 0.000000 6 C 1.399850 2.417874 2.813007 2.434832 1.393648 7 H 4.012723 2.644387 2.151980 3.392682 4.540314 8 H 1.088796 2.155772 3.422116 3.897101 3.403235 9 H 2.150292 1.088835 2.165004 3.413505 3.874192 10 C 3.777689 2.483910 1.490567 2.543934 3.818443 11 C 4.310887 3.838184 2.566918 1.505156 2.478908 12 H 3.401586 3.875203 3.415534 2.163867 1.089848 13 H 2.161751 3.404790 3.901272 3.420072 2.156466 14 H 4.819943 4.521240 3.351265 2.178000 2.751385 15 S 5.184506 4.060925 2.779599 3.078199 4.463437 16 O 5.126536 4.303714 2.898965 2.469247 3.730994 17 O 5.362594 4.375796 3.250973 3.421992 4.622466 18 H 4.787077 4.414802 3.223942 2.162191 2.851397 19 H 4.207762 2.938387 2.136524 3.112052 4.332882 6 7 8 9 10 6 C 0.000000 7 H 4.791635 0.000000 8 H 2.161200 4.701571 0.000000 9 H 3.402424 2.431024 2.475881 0.000000 10 C 4.302220 1.108148 4.639369 2.670056 0.000000 11 C 3.778835 4.022757 5.399442 4.725987 3.051704 12 H 2.150764 5.494225 4.300774 4.964012 4.703219 13 H 1.088268 5.856643 2.491035 4.301138 5.390385 14 H 4.095461 4.939032 5.886430 5.452091 3.892513 15 S 5.349703 2.416911 6.152522 4.405641 1.822748 16 O 4.897181 3.614865 6.192300 4.958146 2.634029 17 O 5.467257 2.879281 6.292055 4.746347 2.660992 18 H 4.149724 4.513681 5.850663 5.307776 3.700852 19 H 4.776088 1.773247 5.004547 2.987846 1.109618 11 12 13 14 15 11 C 0.000000 12 H 2.652101 0.000000 13 H 4.635249 2.476978 0.000000 14 H 1.111113 2.605702 4.810990 0.000000 15 S 2.670239 5.052011 6.398289 3.548907 0.000000 16 O 1.427049 4.047587 5.851552 1.985160 1.687660 17 O 3.065725 5.145720 6.449633 4.102402 1.464043 18 H 1.111999 2.815313 4.907808 1.813763 3.010541 19 H 3.543658 5.196350 5.841194 4.147560 2.401168 16 17 18 19 16 O 0.000000 17 O 2.581547 0.000000 18 H 2.060611 2.885012 0.000000 19 H 2.940686 3.568653 4.388644 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 2.957917 -0.860068 0.129000 2 6 0 1.718773 -1.443480 -0.127675 3 6 0 0.559007 -0.652362 -0.244975 4 6 0 0.662408 0.741331 -0.100700 5 6 0 1.917200 1.319838 0.160406 6 6 0 3.058965 0.528678 0.273066 7 1 0 -0.770085 -2.333693 -0.050927 8 1 0 3.846046 -1.483388 0.219409 9 1 0 1.646356 -2.524482 -0.236089 10 6 0 -0.727840 -1.342396 -0.544422 11 6 0 -0.512796 1.678972 -0.172956 12 1 0 1.999125 2.400174 0.278441 13 1 0 4.024680 0.988079 0.474742 14 1 0 -0.331188 2.515131 -0.881778 15 16 0 -2.201505 -0.386273 -0.058061 16 8 0 -1.708275 1.097892 -0.692233 17 8 0 -2.222560 -0.317986 1.404237 18 1 0 -0.743803 2.092490 0.833115 19 1 0 -0.802174 -1.536280 -1.634438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1480820 0.7371104 0.6158465 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 343.1306248231 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Endo\Endo product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000509 0.000610 0.000203 Ang= 0.09 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) = -0.780079790962E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9977 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 0.000082635 -0.000057157 0.000048234 2 6 -0.000080106 0.000017636 -0.000024578 3 6 0.000056771 0.000025486 -0.000012558 4 6 0.000062597 -0.000161147 0.000101845 5 6 -0.000104679 0.000018611 -0.000021271 6 6 0.000029199 0.000067862 -0.000035740 7 1 0.000007914 0.000013235 -0.000021631 8 1 -0.000001923 0.000003968 -0.000004452 9 1 0.000018586 0.000005709 -0.000008777 10 6 -0.000116980 -0.000030830 0.000027992 11 6 -0.000002962 0.000100977 -0.000088860 12 1 0.000002767 0.000002467 0.000005918 13 1 -0.000002321 -0.000005834 0.000008224 14 1 -0.000001485 -0.000010284 0.000018217 15 16 -0.000013643 0.000109169 -0.000070035 16 8 0.000065615 -0.000089136 -0.000007635 17 8 -0.000009094 0.000001718 0.000072438 18 1 0.000011542 -0.000028245 0.000025920 19 1 -0.000004433 0.000015795 -0.000013251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161147 RMS 0.000052071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094912 RMS 0.000024125 Search for a local minimum. Step number 16 out of a maximum of 111 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 11 12 13 14 15 16 DE= -3.09D-06 DEPred=-1.84D-06 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 6.83D-02 DXNew= 7.3842D-01 2.0496D-01 Trust test= 1.68D+00 RLast= 6.83D-02 DXMaxT set to 4.39D-01 ITU= 1 1 1 1 1 0 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00299 0.01402 0.01614 0.01756 Eigenvalues --- 0.01973 0.02085 0.02117 0.02122 0.02131 Eigenvalues --- 0.02471 0.04288 0.05188 0.06007 0.06751 Eigenvalues --- 0.07150 0.10227 0.10966 0.11624 0.12061 Eigenvalues --- 0.13649 0.16001 0.16003 0.16019 0.16038 Eigenvalues --- 0.19544 0.21311 0.22003 0.22541 0.22757 Eigenvalues --- 0.23848 0.24692 0.31152 0.32338 0.32796 Eigenvalues --- 0.32868 0.33225 0.34361 0.34868 0.34932 Eigenvalues --- 0.35003 0.35054 0.37289 0.38433 0.41874 Eigenvalues --- 0.43156 0.45165 0.45888 0.46790 0.63724 Eigenvalues --- 0.91795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.06652842D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24835 -0.30811 -0.04389 0.16961 -0.06596 Iteration 1 RMS(Cart)= 0.00143366 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63326 -0.00007 -0.00008 -0.00011 -0.00019 2.63306 R2 2.64533 0.00005 -0.00001 0.00015 0.00014 2.64547 R3 2.05753 0.00000 0.00000 0.00001 0.00000 2.05753 R4 2.66222 -0.00001 0.00010 -0.00003 0.00007 2.66229 R5 2.05760 -0.00001 0.00001 -0.00002 -0.00001 2.05759 R6 2.65497 -0.00007 -0.00013 -0.00009 -0.00022 2.65475 R7 2.81676 -0.00009 -0.00017 -0.00010 -0.00027 2.81650 R8 2.65730 0.00007 0.00004 0.00020 0.00024 2.65754 R9 2.84433 0.00006 0.00009 0.00010 0.00020 2.84453 R10 2.63361 -0.00005 -0.00006 -0.00006 -0.00012 2.63350 R11 2.05951 0.00000 0.00001 0.00000 0.00001 2.05952 R12 2.05653 0.00000 -0.00001 0.00001 -0.00001 2.05652 R13 2.09410 -0.00001 0.00004 -0.00001 0.00003 2.09412 R14 3.44449 0.00004 0.00017 0.00012 0.00029 3.44478 R15 2.09687 -0.00001 0.00002 -0.00008 -0.00005 2.09682 R16 2.09970 0.00000 0.00003 -0.00004 -0.00001 2.09969 R17 2.69673 0.00001 0.00022 -0.00008 0.00013 2.69687 R18 2.10137 -0.00003 -0.00002 -0.00010 -0.00012 2.10125 R19 3.18922 -0.00009 -0.00014 -0.00027 -0.00041 3.18881 R20 2.76664 -0.00007 0.00000 -0.00004 -0.00004 2.76660 A1 2.09267 0.00001 0.00000 0.00003 0.00003 2.09270 A2 2.09552 0.00000 0.00000 0.00003 0.00003 2.09555 A3 2.09499 -0.00001 0.00001 -0.00006 -0.00006 2.09494 A4 2.10865 0.00001 0.00004 0.00001 0.00005 2.10870 A5 2.08650 0.00001 -0.00002 0.00013 0.00010 2.08661 A6 2.08803 -0.00002 -0.00002 -0.00014 -0.00015 2.08788 A7 2.08050 0.00001 -0.00006 0.00002 -0.00005 2.08046 A8 2.05724 0.00000 -0.00018 -0.00003 -0.00022 2.05702 A9 2.14527 0.00000 0.00025 0.00001 0.00027 2.14554 A10 2.08616 0.00001 0.00003 0.00003 0.00006 2.08622 A11 2.15984 0.00003 0.00015 0.00001 0.00016 2.16000 A12 2.03684 -0.00003 -0.00019 -0.00003 -0.00022 2.03662 A13 2.10892 -0.00002 0.00002 -0.00007 -0.00005 2.10887 A14 2.08863 0.00001 -0.00003 0.00001 -0.00001 2.08862 A15 2.08564 0.00001 0.00001 0.00006 0.00006 2.08570 A16 2.08947 -0.00001 -0.00002 -0.00002 -0.00004 2.08943 A17 2.09661 0.00000 0.00002 -0.00006 -0.00004 2.09657 A18 2.09710 0.00001 0.00000 0.00007 0.00008 2.09718 A19 1.93646 0.00000 -0.00016 0.00000 -0.00017 1.93629 A20 1.98401 0.00000 0.00014 0.00013 0.00028 1.98428 A21 1.91354 0.00000 0.00017 -0.00013 0.00004 1.91358 A22 1.89609 -0.00001 -0.00021 -0.00017 -0.00038 1.89571 A23 1.85314 0.00001 0.00019 0.00010 0.00029 1.85343 A24 1.87508 0.00000 -0.00013 0.00009 -0.00005 1.87503 A25 1.95175 0.00001 -0.00002 0.00011 0.00009 1.95184 A26 2.00192 -0.00003 -0.00041 -0.00001 -0.00042 2.00150 A27 1.92882 0.00000 0.00015 -0.00007 0.00008 1.92890 A28 1.78362 0.00000 -0.00002 -0.00004 -0.00007 1.78355 A29 1.90845 0.00002 0.00018 0.00019 0.00036 1.90882 A30 1.88243 0.00000 0.00014 -0.00017 -0.00003 1.88240 A31 1.69587 0.00002 0.00043 0.00020 0.00063 1.69650 A32 1.87822 -0.00003 -0.00037 -0.00010 -0.00047 1.87775 A33 1.91613 0.00001 0.00017 -0.00001 0.00016 1.91629 A34 2.05577 -0.00001 -0.00005 0.00000 -0.00004 2.05573 D1 -0.00014 0.00000 -0.00017 0.00004 -0.00013 -0.00027 D2 -3.13879 0.00000 -0.00006 0.00003 -0.00003 -3.13882 D3 3.13931 0.00000 -0.00011 0.00003 -0.00008 3.13923 D4 0.00066 0.00000 0.00001 0.00001 0.00002 0.00068 D5 0.00150 0.00000 0.00001 0.00009 0.00009 0.00160 D6 3.14033 0.00000 -0.00003 0.00021 0.00018 3.14052 D7 -3.13794 0.00000 -0.00006 0.00010 0.00004 -3.13790 D8 0.00089 0.00000 -0.00010 0.00022 0.00013 0.00102 D9 0.00064 -0.00001 0.00015 -0.00023 -0.00007 0.00057 D10 3.12283 -0.00001 0.00024 -0.00042 -0.00018 3.12266 D11 3.13929 -0.00001 0.00004 -0.00021 -0.00018 3.13911 D12 -0.02171 -0.00001 0.00012 -0.00040 -0.00028 -0.02198 D13 -0.00249 0.00001 0.00003 0.00029 0.00032 -0.00217 D14 -3.11475 0.00002 0.00059 0.00009 0.00068 -3.11406 D15 -3.12365 0.00001 -0.00005 0.00049 0.00043 -3.12322 D16 0.04728 0.00002 0.00050 0.00029 0.00080 0.04807 D17 0.61310 0.00001 0.00156 0.00076 0.00232 0.61542 D18 2.75616 0.00000 0.00127 0.00063 0.00189 2.75805 D19 -1.42824 0.00000 0.00131 0.00073 0.00204 -1.42620 D20 -2.54866 0.00001 0.00165 0.00057 0.00221 -2.54645 D21 -0.40561 0.00000 0.00135 0.00043 0.00178 -0.40382 D22 1.69318 -0.00001 0.00140 0.00053 0.00193 1.69511 D23 0.00391 -0.00001 -0.00020 -0.00017 -0.00037 0.00354 D24 -3.13547 0.00000 0.00000 -0.00032 -0.00032 -3.13579 D25 3.11820 -0.00001 -0.00071 0.00001 -0.00070 3.11750 D26 -0.02118 -0.00001 -0.00051 -0.00014 -0.00065 -0.02183 D27 -2.25267 0.00000 -0.00149 -0.00069 -0.00218 -2.25485 D28 -0.23220 0.00000 -0.00181 -0.00068 -0.00249 -0.23468 D29 1.90009 -0.00002 -0.00180 -0.00096 -0.00276 1.89732 D30 0.91749 0.00001 -0.00095 -0.00089 -0.00183 0.91566 D31 2.93797 0.00000 -0.00127 -0.00087 -0.00214 2.93583 D32 -1.21294 -0.00002 -0.00127 -0.00115 -0.00242 -1.21535 D33 -0.00341 0.00000 0.00018 -0.00002 0.00016 -0.00325 D34 3.14095 0.00000 0.00021 -0.00015 0.00007 3.14102 D35 3.13597 0.00000 -0.00002 0.00013 0.00011 3.13608 D36 -0.00286 0.00000 0.00002 0.00000 0.00002 -0.00284 D37 0.79855 0.00001 -0.00158 -0.00059 -0.00217 0.79638 D38 -1.18144 -0.00001 -0.00183 -0.00064 -0.00246 -1.18391 D39 2.96363 0.00000 -0.00184 -0.00064 -0.00248 2.96114 D40 0.98363 -0.00001 -0.00209 -0.00068 -0.00278 0.98086 D41 -1.32181 0.00001 -0.00179 -0.00057 -0.00236 -1.32417 D42 2.98139 0.00000 -0.00204 -0.00061 -0.00265 2.97873 D43 0.84659 -0.00001 0.00119 0.00033 0.00152 0.84811 D44 2.96202 -0.00002 0.00093 0.00043 0.00136 2.96337 D45 -1.31066 0.00000 0.00117 0.00055 0.00172 -1.30893 D46 -1.06568 0.00001 0.00029 0.00029 0.00058 -1.06510 D47 0.88343 0.00000 0.00012 0.00026 0.00038 0.88381 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.005584 0.001800 NO RMS Displacement 0.001434 0.001200 NO Predicted change in Energy=-1.567670D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885162 -1.021056 0.184468 2 6 0 -1.622562 -1.389847 0.644122 3 6 0 -0.532320 -0.502632 0.549206 4 6 0 -0.729860 0.767917 -0.016695 5 6 0 -2.007681 1.129604 -0.479366 6 6 0 -3.080132 0.245320 -0.379507 7 1 0 0.925865 -2.041863 0.915916 8 1 0 -3.718682 -1.717282 0.261879 9 1 0 -1.476741 -2.377177 1.079400 10 6 0 0.783020 -0.955853 1.083851 11 6 0 0.367478 1.781910 -0.199661 12 1 0 -2.162235 2.112672 -0.923737 13 1 0 -4.064518 0.536742 -0.740585 14 1 0 0.085662 2.774615 0.212255 15 16 0 2.207471 -0.065278 0.376193 16 8 0 1.571172 1.491859 0.510034 17 8 0 2.306946 -0.440589 -1.035405 18 1 0 0.623852 1.888736 -1.276349 19 1 0 0.810305 -0.806469 2.182999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393358 0.000000 3 C 2.436732 1.408825 0.000000 4 C 2.808241 2.426837 1.404835 0.000000 5 C 2.415779 2.785349 2.428754 1.406310 0.000000 6 C 1.399925 2.417870 2.813056 2.434855 1.393586 7 H 4.012604 2.644519 2.151746 3.392057 4.539902 8 H 1.088797 2.155700 3.422110 3.897034 3.403194 9 H 2.150259 1.088831 2.164938 3.413337 3.874166 10 C 3.777393 2.483654 1.490427 2.543893 3.818480 11 C 4.310898 3.838264 2.567016 1.505261 2.478935 12 H 3.401616 3.875185 3.415552 2.163975 1.089851 13 H 2.161791 3.404748 3.901318 3.420146 2.156455 14 H 4.820134 4.521867 3.351982 2.178149 2.750725 15 S 5.185092 4.061456 2.779868 3.078391 4.463993 16 O 5.126368 4.303736 2.899001 2.469065 3.730728 17 O 5.364980 4.377548 3.252118 3.423514 4.625007 18 H 4.786862 4.414033 3.223046 2.162290 2.852443 19 H 4.206739 2.937229 2.136408 3.112789 4.333314 6 7 8 9 10 6 C 0.000000 7 H 4.791382 0.000000 8 H 2.161233 4.701588 0.000000 9 H 3.402464 2.431395 2.475904 0.000000 10 C 4.302112 1.108163 4.639044 2.669589 0.000000 11 C 3.778819 4.022132 5.399451 4.726008 3.052118 12 H 2.150750 5.493709 4.300786 4.963990 4.703273 13 H 1.088265 5.856375 2.491017 4.301146 5.390272 14 H 4.095091 4.939589 5.886649 5.452890 3.893889 15 S 5.350355 2.416755 6.153168 4.405996 1.822900 16 O 4.896914 3.615017 6.192150 4.958164 2.634719 17 O 5.470035 2.877345 6.294527 4.747532 2.660656 18 H 4.150258 4.510748 5.850394 5.306605 3.699670 19 H 4.775793 1.773429 5.003200 2.985906 1.109589 11 12 13 14 15 11 C 0.000000 12 H 2.652007 0.000000 13 H 4.635260 2.477050 0.000000 14 H 1.111106 2.604168 4.810403 0.000000 15 S 2.670072 5.052486 6.399021 3.548794 0.000000 16 O 1.427121 4.047151 5.851264 1.985163 1.687443 17 O 3.065862 5.148319 6.452724 4.102230 1.464023 18 H 1.111934 2.817226 4.908741 1.813938 3.009471 19 H 3.545824 5.197036 5.840844 4.151277 2.401247 16 17 18 19 16 O 0.000000 17 O 2.581492 0.000000 18 H 2.060604 2.883854 0.000000 19 H 2.942795 3.568182 4.389303 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 2.958214 -0.860175 0.128839 2 6 0 1.719022 -1.443552 -0.127132 3 6 0 0.559171 -0.652450 -0.244132 4 6 0 0.662668 0.741151 -0.100166 5 6 0 1.917726 1.319825 0.159975 6 6 0 3.059456 0.528687 0.272373 7 1 0 -0.770163 -2.332977 -0.047377 8 1 0 3.846362 -1.483493 0.219090 9 1 0 1.646385 -2.524572 -0.235172 10 6 0 -0.727484 -1.342769 -0.543050 11 6 0 -0.512585 1.678987 -0.171255 12 1 0 1.999707 2.400218 0.277470 13 1 0 4.025335 0.988042 0.473344 14 1 0 -0.330862 2.516301 -0.878672 15 16 0 -2.201709 -0.385867 -0.059350 16 8 0 -1.707601 1.098308 -0.692238 17 8 0 -2.225033 -0.318258 1.402925 18 1 0 -0.744288 2.090465 0.835421 19 1 0 -0.801197 -1.538734 -1.632706 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487964 0.7369357 0.6156285 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 343.1229916553 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Endo\Endo product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000092 0.000034 Ang= -0.01 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) = -0.780082085352E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9977 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 0.000030662 -0.000032040 0.000027374 2 6 -0.000068381 -0.000013771 -0.000012712 3 6 0.000011758 0.000048012 -0.000022714 4 6 0.000023428 -0.000027989 0.000014091 5 6 -0.000042795 -0.000004297 -0.000006172 6 6 0.000026485 0.000049590 -0.000015980 7 1 0.000011223 0.000002315 -0.000001965 8 1 -0.000005108 0.000003955 -0.000005921 9 1 0.000008904 -0.000002769 -0.000002817 10 6 0.000000499 -0.000007801 0.000021967 11 6 -0.000012323 0.000021177 -0.000002357 12 1 0.000007419 -0.000004083 0.000006002 13 1 -0.000001654 -0.000006348 0.000006260 14 1 -0.000002840 -0.000014347 -0.000000775 15 16 0.000000568 0.000037502 -0.000020273 16 8 0.000022885 -0.000050478 -0.000012212 17 8 -0.000003560 0.000008884 0.000029255 18 1 -0.000004572 -0.000012041 0.000004052 19 1 -0.000002598 0.000004527 -0.000005101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068381 RMS 0.000021201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047765 RMS 0.000010904 Search for a local minimum. Step number 17 out of a maximum of 111 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 11 12 13 14 15 16 17 DE= -2.29D-07 DEPred=-1.57D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.03D-02 DXMaxT set to 4.39D-01 ITU= 0 1 1 1 1 1 0 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00286 0.01085 0.01615 0.01752 Eigenvalues --- 0.01982 0.02076 0.02118 0.02122 0.02134 Eigenvalues --- 0.02500 0.04335 0.05293 0.06017 0.06563 Eigenvalues --- 0.07017 0.10117 0.10968 0.11535 0.12065 Eigenvalues --- 0.12808 0.15872 0.16002 0.16003 0.16078 Eigenvalues --- 0.19623 0.21410 0.22001 0.22224 0.22615 Eigenvalues --- 0.23264 0.24602 0.29809 0.32270 0.32764 Eigenvalues --- 0.32961 0.33219 0.34316 0.34894 0.34936 Eigenvalues --- 0.35009 0.35064 0.37837 0.38503 0.42261 Eigenvalues --- 0.42979 0.45172 0.46167 0.46802 0.64365 Eigenvalues --- 0.90816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.33302213D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.42869 -0.39041 -0.18334 0.18908 -0.04402 Iteration 1 RMS(Cart)= 0.00038991 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63306 -0.00003 -0.00011 -0.00001 -0.00012 2.63294 R2 2.64547 0.00003 0.00005 0.00005 0.00010 2.64557 R3 2.05753 0.00000 0.00000 0.00001 0.00000 2.05753 R4 2.66229 0.00004 0.00000 0.00014 0.00014 2.66243 R5 2.05759 0.00000 -0.00001 0.00002 0.00001 2.05760 R6 2.65475 -0.00003 -0.00010 -0.00003 -0.00014 2.65462 R7 2.81650 0.00002 -0.00007 0.00007 0.00000 2.81650 R8 2.65754 0.00001 0.00007 0.00002 0.00009 2.65763 R9 2.84453 -0.00001 0.00005 -0.00005 0.00000 2.84453 R10 2.63350 -0.00003 -0.00009 -0.00003 -0.00012 2.63337 R11 2.05952 -0.00001 -0.00001 -0.00001 -0.00003 2.05949 R12 2.05652 0.00000 -0.00001 0.00000 -0.00001 2.05651 R13 2.09412 0.00000 0.00000 -0.00001 -0.00002 2.09411 R14 3.44478 0.00001 0.00010 0.00004 0.00014 3.44492 R15 2.09682 0.00000 -0.00002 -0.00001 -0.00003 2.09678 R16 2.09969 -0.00001 -0.00002 -0.00003 -0.00005 2.09964 R17 2.69687 0.00001 0.00002 0.00006 0.00008 2.69695 R18 2.10125 -0.00001 -0.00007 0.00003 -0.00004 2.10121 R19 3.18881 -0.00005 -0.00009 -0.00016 -0.00025 3.18855 R20 2.76660 -0.00003 -0.00004 -0.00002 -0.00006 2.76654 A1 2.09270 0.00000 0.00002 -0.00001 0.00001 2.09270 A2 2.09555 0.00001 0.00002 0.00006 0.00008 2.09563 A3 2.09494 -0.00001 -0.00004 -0.00005 -0.00009 2.09485 A4 2.10870 0.00000 0.00000 -0.00001 -0.00001 2.10869 A5 2.08661 0.00001 0.00007 0.00003 0.00010 2.08671 A6 2.08788 -0.00001 -0.00007 -0.00003 -0.00009 2.08778 A7 2.08046 -0.00001 -0.00001 -0.00001 -0.00003 2.08043 A8 2.05702 0.00001 0.00002 0.00003 0.00004 2.05706 A9 2.14554 -0.00001 -0.00001 -0.00001 -0.00002 2.14552 A10 2.08622 0.00001 0.00004 0.00001 0.00004 2.08626 A11 2.16000 0.00000 0.00007 0.00003 0.00009 2.16009 A12 2.03662 -0.00001 -0.00011 -0.00003 -0.00014 2.03648 A13 2.10887 0.00000 -0.00004 0.00001 -0.00003 2.10884 A14 2.08862 -0.00001 0.00000 -0.00006 -0.00006 2.08856 A15 2.08570 0.00001 0.00004 0.00005 0.00009 2.08579 A16 2.08943 0.00000 0.00000 0.00002 0.00001 2.08944 A17 2.09657 -0.00001 -0.00003 -0.00006 -0.00009 2.09648 A18 2.09718 0.00001 0.00003 0.00005 0.00008 2.09726 A19 1.93629 0.00001 0.00004 0.00006 0.00010 1.93639 A20 1.98428 0.00000 0.00001 -0.00001 0.00000 1.98429 A21 1.91358 -0.00001 -0.00004 0.00001 -0.00003 1.91354 A22 1.89571 -0.00001 -0.00011 -0.00006 -0.00017 1.89554 A23 1.85343 0.00000 0.00011 0.00001 0.00012 1.85355 A24 1.87503 0.00000 0.00000 -0.00002 -0.00002 1.87502 A25 1.95184 -0.00001 0.00001 -0.00007 -0.00006 1.95177 A26 2.00150 0.00000 -0.00006 0.00007 0.00001 2.00151 A27 1.92890 -0.00001 -0.00007 -0.00002 -0.00009 1.92881 A28 1.78355 0.00000 0.00000 0.00000 0.00000 1.78355 A29 1.90882 0.00001 0.00018 0.00002 0.00019 1.90901 A30 1.88240 0.00000 -0.00005 0.00001 -0.00003 1.88237 A31 1.69650 0.00000 0.00011 0.00003 0.00015 1.69665 A32 1.87775 0.00000 -0.00009 -0.00003 -0.00012 1.87763 A33 1.91629 0.00000 -0.00001 0.00009 0.00008 1.91637 A34 2.05573 0.00001 -0.00003 0.00025 0.00021 2.05594 D1 -0.00027 0.00000 0.00000 0.00001 0.00000 -0.00027 D2 -3.13882 0.00000 -0.00002 0.00004 0.00003 -3.13879 D3 3.13923 0.00000 0.00001 -0.00003 -0.00002 3.13921 D4 0.00068 0.00000 0.00000 0.00001 0.00001 0.00069 D5 0.00160 0.00000 0.00013 0.00002 0.00016 0.00176 D6 3.14052 0.00000 0.00014 0.00002 0.00016 3.14068 D7 -3.13790 0.00000 0.00012 0.00006 0.00018 -3.13772 D8 0.00102 0.00000 0.00013 0.00006 0.00018 0.00120 D9 0.00057 0.00000 -0.00021 -0.00006 -0.00027 0.00030 D10 3.12266 -0.00001 -0.00031 -0.00014 -0.00045 3.12220 D11 3.13911 0.00000 -0.00019 -0.00010 -0.00029 3.13882 D12 -0.02198 -0.00001 -0.00030 -0.00018 -0.00048 -0.02246 D13 -0.00217 0.00001 0.00028 0.00009 0.00037 -0.00180 D14 -3.11406 0.00001 0.00042 0.00010 0.00052 -3.11355 D15 -3.12322 0.00001 0.00039 0.00018 0.00056 -3.12265 D16 0.04807 0.00001 0.00053 0.00018 0.00071 0.04878 D17 0.61542 0.00001 0.00017 -0.00019 -0.00002 0.61540 D18 2.75805 0.00000 0.00006 -0.00022 -0.00016 2.75789 D19 -1.42620 0.00000 0.00004 -0.00024 -0.00020 -1.42640 D20 -2.54645 0.00000 0.00006 -0.00027 -0.00021 -2.54666 D21 -0.40382 0.00000 -0.00005 -0.00031 -0.00035 -0.40418 D22 1.69511 0.00000 -0.00007 -0.00032 -0.00039 1.69472 D23 0.00354 0.00000 -0.00015 -0.00007 -0.00021 0.00333 D24 -3.13579 0.00000 -0.00025 0.00006 -0.00019 -3.13598 D25 3.11750 0.00000 -0.00028 -0.00007 -0.00035 3.11716 D26 -0.02183 0.00000 -0.00038 0.00005 -0.00033 -0.02215 D27 -2.25485 0.00000 -0.00058 0.00031 -0.00027 -2.25513 D28 -0.23468 0.00000 -0.00061 0.00030 -0.00031 -0.23499 D29 1.89732 0.00000 -0.00077 0.00036 -0.00042 1.89691 D30 0.91566 0.00000 -0.00045 0.00032 -0.00013 0.91553 D31 2.93583 0.00000 -0.00048 0.00031 -0.00017 2.93567 D32 -1.21535 0.00000 -0.00064 0.00036 -0.00027 -1.21563 D33 -0.00325 0.00000 -0.00006 0.00001 -0.00005 -0.00331 D34 3.14102 0.00000 -0.00007 0.00001 -0.00006 3.14096 D35 3.13608 0.00000 0.00004 -0.00012 -0.00007 3.13601 D36 -0.00284 0.00000 0.00004 -0.00011 -0.00007 -0.00291 D37 0.79638 0.00000 -0.00021 0.00002 -0.00018 0.79620 D38 -1.18391 0.00000 -0.00021 -0.00008 -0.00030 -1.18420 D39 2.96114 0.00000 -0.00023 0.00006 -0.00018 2.96097 D40 0.98086 0.00000 -0.00024 -0.00005 -0.00029 0.98057 D41 -1.32417 0.00000 -0.00016 0.00003 -0.00013 -1.32430 D42 2.97873 0.00000 -0.00017 -0.00008 -0.00025 2.97848 D43 0.84811 0.00000 0.00023 -0.00053 -0.00029 0.84782 D44 2.96337 0.00000 0.00021 -0.00058 -0.00037 2.96301 D45 -1.30893 0.00001 0.00040 -0.00056 -0.00016 -1.30909 D46 -1.06510 0.00001 0.00014 0.00037 0.00050 -1.06460 D47 0.88381 0.00000 0.00009 0.00037 0.00046 0.88426 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001368 0.001800 YES RMS Displacement 0.000390 0.001200 YES Predicted change in Energy=-4.098119D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1082 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1096 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6874 -DE/DX = 0.0 ! ! R20 R(15,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9028 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0662 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.031 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8196 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5537 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6265 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2013 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8584 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9302 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5313 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7587 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6895 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8291 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.669 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5018 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7156 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1248 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1595 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9411 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.6911 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.6398 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.6161 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1937 -DE/DX = 0.0 ! ! A24 A(15,10,19) 107.4314 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.832 -DE/DX = 0.0 ! ! A26 A(4,11,16) 114.6778 -DE/DX = 0.0 ! ! A27 A(4,11,18) 110.5178 -DE/DX = 0.0 ! ! A28 A(14,11,16) 102.1899 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3671 -DE/DX = 0.0 ! ! A30 A(16,11,18) 107.8536 -DE/DX = 0.0 ! ! A31 A(10,15,16) 97.2024 -DE/DX = 0.0 ! ! A32 A(10,15,17) 107.5871 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.7951 -DE/DX = 0.0 ! ! A34 A(11,16,15) 117.7846 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0155 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8411 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8645 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0389 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0916 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9383 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7885 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0582 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0324 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.915 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8579 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.2595 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1243 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.4228 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.9472 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.7543 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 35.2612 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 158.0247 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -81.7152 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -145.901 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -23.1374 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 97.1227 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.2031 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6673 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.6198 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2505 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -129.1937 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -13.4462 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 108.7085 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 52.4633 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 168.2108 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -69.6345 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1864 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9669 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.6842 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1625 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 45.6293 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) -67.8329 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 169.6611 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) 56.1989 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -75.8691 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) 170.6687 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) 48.5931 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 169.7888 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -74.9963 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) -61.026 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) 50.6384 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885162 -1.021056 0.184468 2 6 0 -1.622562 -1.389847 0.644122 3 6 0 -0.532320 -0.502632 0.549206 4 6 0 -0.729860 0.767917 -0.016695 5 6 0 -2.007681 1.129604 -0.479366 6 6 0 -3.080132 0.245320 -0.379507 7 1 0 0.925865 -2.041863 0.915916 8 1 0 -3.718682 -1.717282 0.261879 9 1 0 -1.476741 -2.377177 1.079400 10 6 0 0.783020 -0.955853 1.083851 11 6 0 0.367478 1.781910 -0.199661 12 1 0 -2.162235 2.112672 -0.923737 13 1 0 -4.064518 0.536742 -0.740585 14 1 0 0.085662 2.774615 0.212255 15 16 0 2.207471 -0.065278 0.376193 16 8 0 1.571172 1.491859 0.510034 17 8 0 2.306946 -0.440589 -1.035405 18 1 0 0.623852 1.888736 -1.276349 19 1 0 0.810305 -0.806469 2.182999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393358 0.000000 3 C 2.436732 1.408825 0.000000 4 C 2.808241 2.426837 1.404835 0.000000 5 C 2.415779 2.785349 2.428754 1.406310 0.000000 6 C 1.399925 2.417870 2.813056 2.434855 1.393586 7 H 4.012604 2.644519 2.151746 3.392057 4.539902 8 H 1.088797 2.155700 3.422110 3.897034 3.403194 9 H 2.150259 1.088831 2.164938 3.413337 3.874166 10 C 3.777393 2.483654 1.490427 2.543893 3.818480 11 C 4.310898 3.838264 2.567016 1.505261 2.478935 12 H 3.401616 3.875185 3.415552 2.163975 1.089851 13 H 2.161791 3.404748 3.901318 3.420146 2.156455 14 H 4.820134 4.521867 3.351982 2.178149 2.750725 15 S 5.185092 4.061456 2.779868 3.078391 4.463993 16 O 5.126368 4.303736 2.899001 2.469065 3.730728 17 O 5.364980 4.377548 3.252118 3.423514 4.625007 18 H 4.786862 4.414033 3.223046 2.162290 2.852443 19 H 4.206739 2.937229 2.136408 3.112789 4.333314 6 7 8 9 10 6 C 0.000000 7 H 4.791382 0.000000 8 H 2.161233 4.701588 0.000000 9 H 3.402464 2.431395 2.475904 0.000000 10 C 4.302112 1.108163 4.639044 2.669589 0.000000 11 C 3.778819 4.022132 5.399451 4.726008 3.052118 12 H 2.150750 5.493709 4.300786 4.963990 4.703273 13 H 1.088265 5.856375 2.491017 4.301146 5.390272 14 H 4.095091 4.939589 5.886649 5.452890 3.893889 15 S 5.350355 2.416755 6.153168 4.405996 1.822900 16 O 4.896914 3.615017 6.192150 4.958164 2.634719 17 O 5.470035 2.877345 6.294527 4.747532 2.660656 18 H 4.150258 4.510748 5.850394 5.306605 3.699670 19 H 4.775793 1.773429 5.003200 2.985906 1.109589 11 12 13 14 15 11 C 0.000000 12 H 2.652007 0.000000 13 H 4.635260 2.477050 0.000000 14 H 1.111106 2.604168 4.810403 0.000000 15 S 2.670072 5.052486 6.399021 3.548794 0.000000 16 O 1.427121 4.047151 5.851264 1.985163 1.687443 17 O 3.065862 5.148319 6.452724 4.102230 1.464023 18 H 1.111934 2.817226 4.908741 1.813938 3.009471 19 H 3.545824 5.197036 5.840844 4.151277 2.401247 16 17 18 19 16 O 0.000000 17 O 2.581492 0.000000 18 H 2.060604 2.883854 0.000000 19 H 2.942795 3.568182 4.389303 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 2.958214 -0.860175 0.128839 2 6 0 1.719022 -1.443552 -0.127132 3 6 0 0.559171 -0.652450 -0.244132 4 6 0 0.662668 0.741151 -0.100166 5 6 0 1.917726 1.319825 0.159975 6 6 0 3.059456 0.528687 0.272373 7 1 0 -0.770163 -2.332977 -0.047377 8 1 0 3.846362 -1.483493 0.219090 9 1 0 1.646385 -2.524572 -0.235172 10 6 0 -0.727484 -1.342769 -0.543050 11 6 0 -0.512585 1.678987 -0.171255 12 1 0 1.999707 2.400218 0.277470 13 1 0 4.025335 0.988042 0.473344 14 1 0 -0.330862 2.516301 -0.878672 15 16 0 -2.201709 -0.385867 -0.059350 16 8 0 -1.707601 1.098308 -0.692238 17 8 0 -2.225033 -0.318258 1.402925 18 1 0 -0.744288 2.090465 0.835421 19 1 0 -0.801197 -1.538734 -1.632706 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487964 0.7369357 0.6156285 ********************************************************************** 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 -- -1.16458 -1.10357 -1.06582 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57236 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39667 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22873 0.23396 0.26674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119031 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201279 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896935 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092774 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142161 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158013 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 0.807100 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847933 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606981 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019464 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852357 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844769 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784105 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572242 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691585 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852896 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 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.805154 Mulliken charges: 1 1 C -0.119031 2 C -0.201279 3 C 0.103065 4 C -0.092774 5 C -0.142161 6 C -0.158013 7 H 0.192900 8 H 0.145595 9 H 0.152067 10 C -0.606981 11 C -0.019464 12 H 0.147643 13 H 0.149182 14 H 0.155231 15 S 1.215895 16 O -0.572242 17 O -0.691585 18 H 0.147104 19 H 0.194846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026564 2 C -0.049212 3 C 0.103065 4 C -0.092774 5 C 0.005482 6 C -0.008831 10 C -0.219235 11 C 0.282871 15 S 1.215895 16 O -0.572242 17 O -0.691585 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4422 Y= -0.9260 Z= -2.6652 Tot= 3.1687 N-N= 3.431229916553D+02 E-N=-6.145769935523D+02 KE=-3.440771226881D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C8H8O2S1|SG3415|03-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.8851618337,-1.0210564138,0.1844678722|C,-1.622 5619372,-1.389846586,0.6441218207|C,-0.5323197256,-0.5026317827,0.5492 063256|C,-0.7298602838,0.7679166907,-0.0166954914|C,-2.0076812726,1.12 96037154,-0.4793657241|C,-3.0801320529,0.24531959,-0.3795066439|H,0.92 58652906,-2.0418626998,0.9159164056|H,-3.7186817078,-1.7172824792,0.26 18787891|H,-1.4767413822,-2.3771770727,1.0794003582|C,0.7830197313,-0. 9558527186,1.0838508563|C,0.3674780376,1.7819101414,-0.1996605073|H,-2 .1622352958,2.1126716539,-0.9237365138|H,-4.0645178425,0.5367419251,-0 .7405855|H,0.0856624671,2.7746148954,0.2122552404|S,2.2074709813,-0.06 52776485,0.3761931786|O,1.5711715847,1.4918590623,0.5100336424|O,2.306 9456538,-0.4405894166,-1.0354046116|H,0.6238516014,1.8887359504,-1.276 3486447|H,0.8103049864,-0.8064688067,2.1829991479||Version=EM64W-G09Re vD.01|State=1-A|HF=-0.0780082|RMSD=8.850e-009|RMSF=2.120e-005|Dipole=- 0.5964274,-0.0786022,1.0919249|PG=C01 [X(C8H8O2S1)]||@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 7 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 15:58:33 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Endo\Endo product minimum.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8851618337,-1.0210564138,0.1844678722 C,0,-1.6225619372,-1.389846586,0.6441218207 C,0,-0.5323197256,-0.5026317827,0.5492063256 C,0,-0.7298602838,0.7679166907,-0.0166954914 C,0,-2.0076812726,1.1296037154,-0.4793657241 C,0,-3.0801320529,0.24531959,-0.3795066439 H,0,0.9258652906,-2.0418626998,0.9159164056 H,0,-3.7186817078,-1.7172824792,0.2618787891 H,0,-1.4767413822,-2.3771770727,1.0794003582 C,0,0.7830197313,-0.9558527186,1.0838508563 C,0,0.3674780376,1.7819101414,-0.1996605073 H,0,-2.1622352958,2.1126716539,-0.9237365138 H,0,-4.0645178425,0.5367419251,-0.7405855 H,0,0.0856624671,2.7746148954,0.2122552404 S,0,2.2074709813,-0.0652776485,0.3761931786 O,0,1.5711715847,1.4918590623,0.5100336424 O,0,2.3069456538,-0.4405894166,-1.0354046116 H,0,0.6238516014,1.8887359504,-1.2763486447 H,0,0.8103049864,-0.8064688067,2.1829991479 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5053 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1082 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8229 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1096 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1111 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1119 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6874 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9028 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0662 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.031 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8196 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5537 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6265 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2013 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8584 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9302 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5313 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7587 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6895 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8291 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.669 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5018 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7156 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1248 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1595 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.9411 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.6911 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.6398 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 108.6161 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 106.1937 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 107.4314 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.832 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 114.6778 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 110.5178 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 102.1899 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.3671 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 107.8536 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 97.2024 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 107.5871 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.7951 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 117.7846 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0155 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8411 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.8645 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0389 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0916 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9383 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7885 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0582 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0324 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.915 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8579 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.2595 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.1243 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.4228 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.9472 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.7543 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 35.2612 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 158.0247 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -81.7152 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -145.901 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -23.1374 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 97.1227 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.2031 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.6673 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 178.6198 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -1.2505 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -129.1937 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -13.4462 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 108.7085 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 52.4633 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 168.2108 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -69.6345 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1864 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.9669 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.6842 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1625 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) 45.6293 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) -67.8329 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 169.6611 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) 56.1989 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) -75.8691 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) 170.6687 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) 48.5931 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) 169.7888 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,15) -74.9963 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) -61.026 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) 50.6384 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 -2.885162 -1.021056 0.184468 2 6 0 -1.622562 -1.389847 0.644122 3 6 0 -0.532320 -0.502632 0.549206 4 6 0 -0.729860 0.767917 -0.016695 5 6 0 -2.007681 1.129604 -0.479366 6 6 0 -3.080132 0.245320 -0.379507 7 1 0 0.925865 -2.041863 0.915916 8 1 0 -3.718682 -1.717282 0.261879 9 1 0 -1.476741 -2.377177 1.079400 10 6 0 0.783020 -0.955853 1.083851 11 6 0 0.367478 1.781910 -0.199661 12 1 0 -2.162235 2.112672 -0.923737 13 1 0 -4.064518 0.536742 -0.740585 14 1 0 0.085662 2.774615 0.212255 15 16 0 2.207471 -0.065278 0.376193 16 8 0 1.571172 1.491859 0.510034 17 8 0 2.306946 -0.440589 -1.035405 18 1 0 0.623852 1.888736 -1.276349 19 1 0 0.810305 -0.806469 2.182999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393358 0.000000 3 C 2.436732 1.408825 0.000000 4 C 2.808241 2.426837 1.404835 0.000000 5 C 2.415779 2.785349 2.428754 1.406310 0.000000 6 C 1.399925 2.417870 2.813056 2.434855 1.393586 7 H 4.012604 2.644519 2.151746 3.392057 4.539902 8 H 1.088797 2.155700 3.422110 3.897034 3.403194 9 H 2.150259 1.088831 2.164938 3.413337 3.874166 10 C 3.777393 2.483654 1.490427 2.543893 3.818480 11 C 4.310898 3.838264 2.567016 1.505261 2.478935 12 H 3.401616 3.875185 3.415552 2.163975 1.089851 13 H 2.161791 3.404748 3.901318 3.420146 2.156455 14 H 4.820134 4.521867 3.351982 2.178149 2.750725 15 S 5.185092 4.061456 2.779868 3.078391 4.463993 16 O 5.126368 4.303736 2.899001 2.469065 3.730728 17 O 5.364980 4.377548 3.252118 3.423514 4.625007 18 H 4.786862 4.414033 3.223046 2.162290 2.852443 19 H 4.206739 2.937229 2.136408 3.112789 4.333314 6 7 8 9 10 6 C 0.000000 7 H 4.791382 0.000000 8 H 2.161233 4.701588 0.000000 9 H 3.402464 2.431395 2.475904 0.000000 10 C 4.302112 1.108163 4.639044 2.669589 0.000000 11 C 3.778819 4.022132 5.399451 4.726008 3.052118 12 H 2.150750 5.493709 4.300786 4.963990 4.703273 13 H 1.088265 5.856375 2.491017 4.301146 5.390272 14 H 4.095091 4.939589 5.886649 5.452890 3.893889 15 S 5.350355 2.416755 6.153168 4.405996 1.822900 16 O 4.896914 3.615017 6.192150 4.958164 2.634719 17 O 5.470035 2.877345 6.294527 4.747532 2.660656 18 H 4.150258 4.510748 5.850394 5.306605 3.699670 19 H 4.775793 1.773429 5.003200 2.985906 1.109589 11 12 13 14 15 11 C 0.000000 12 H 2.652007 0.000000 13 H 4.635260 2.477050 0.000000 14 H 1.111106 2.604168 4.810403 0.000000 15 S 2.670072 5.052486 6.399021 3.548794 0.000000 16 O 1.427121 4.047151 5.851264 1.985163 1.687443 17 O 3.065862 5.148319 6.452724 4.102230 1.464023 18 H 1.111934 2.817226 4.908741 1.813938 3.009471 19 H 3.545824 5.197036 5.840844 4.151277 2.401247 16 17 18 19 16 O 0.000000 17 O 2.581492 0.000000 18 H 2.060604 2.883854 0.000000 19 H 2.942795 3.568182 4.389303 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 2.958214 -0.860175 0.128839 2 6 0 1.719022 -1.443552 -0.127132 3 6 0 0.559171 -0.652450 -0.244132 4 6 0 0.662668 0.741151 -0.100166 5 6 0 1.917726 1.319825 0.159975 6 6 0 3.059456 0.528687 0.272373 7 1 0 -0.770163 -2.332977 -0.047377 8 1 0 3.846362 -1.483493 0.219090 9 1 0 1.646385 -2.524572 -0.235172 10 6 0 -0.727484 -1.342769 -0.543050 11 6 0 -0.512585 1.678987 -0.171255 12 1 0 1.999707 2.400218 0.277470 13 1 0 4.025335 0.988042 0.473344 14 1 0 -0.330862 2.516301 -0.878672 15 16 0 -2.201709 -0.385867 -0.059350 16 8 0 -1.707601 1.098308 -0.692238 17 8 0 -2.225033 -0.318258 1.402925 18 1 0 -0.744288 2.090465 0.835421 19 1 0 -0.801197 -1.538734 -1.632706 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487964 0.7369357 0.6156285 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 343.1229916553 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Endo\Endo product minimum.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) = -0.780082085354E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9977 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=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16458 -1.10357 -1.06582 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57236 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39667 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22873 0.23396 0.26674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119031 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201279 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896935 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092774 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142161 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158013 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 0.807100 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847933 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606981 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019464 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852357 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844769 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784105 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572242 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691585 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852896 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 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.805154 Mulliken charges: 1 1 C -0.119031 2 C -0.201279 3 C 0.103065 4 C -0.092774 5 C -0.142161 6 C -0.158013 7 H 0.192900 8 H 0.145595 9 H 0.152067 10 C -0.606981 11 C -0.019464 12 H 0.147643 13 H 0.149182 14 H 0.155231 15 S 1.215895 16 O -0.572242 17 O -0.691585 18 H 0.147104 19 H 0.194846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026564 2 C -0.049212 3 C 0.103065 4 C -0.092774 5 C 0.005482 6 C -0.008831 10 C -0.219235 11 C 0.282871 15 S 1.215895 16 O -0.572242 17 O -0.691585 APT charges: 1 1 C -0.133473 2 C -0.242754 3 C 0.192385 4 C -0.109762 5 C -0.124424 6 C -0.241838 7 H 0.217873 8 H 0.180702 9 H 0.178506 10 C -0.813872 11 C 0.083833 12 H 0.170479 13 H 0.188374 14 H 0.131741 15 S 1.564302 16 O -0.781091 17 O -0.775159 18 H 0.113388 19 H 0.200804 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047229 2 C -0.064248 3 C 0.192385 4 C -0.109762 5 C 0.046054 6 C -0.053465 10 C -0.395194 11 C 0.328963 15 S 1.564302 16 O -0.781091 17 O -0.775159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4422 Y= -0.9260 Z= -2.6652 Tot= 3.1687 N-N= 3.431229916553D+02 E-N=-6.145769935560D+02 KE=-3.440771226850D+01 Exact polarizability: 119.840 -0.604 102.523 1.175 0.688 50.098 Approx polarizability: 87.921 0.831 93.841 2.993 0.623 44.301 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 --- -0.4688 -0.0819 -0.0799 1.2009 1.5868 2.9354 Low frequencies --- 28.0008 97.2913 141.3950 Diagonal vibrational polarizability: 183.6602365 48.7244389 58.7039144 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 -- 28.0004 97.2913 141.3950 Red. masses -- 4.1166 5.3582 2.9727 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6990 9.0553 11.4196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.13 -0.01 -0.02 0.14 -0.04 0.00 0.07 2 6 -0.05 -0.01 0.02 -0.04 -0.01 0.22 -0.04 -0.02 0.11 3 6 -0.03 0.01 -0.09 0.01 0.03 0.05 -0.03 -0.01 0.03 4 6 -0.02 0.01 -0.09 0.05 0.04 -0.08 -0.03 -0.01 0.02 5 6 -0.04 -0.01 0.03 0.09 0.03 -0.24 -0.02 0.01 -0.09 6 6 -0.06 -0.03 0.14 0.06 0.00 -0.14 -0.02 0.01 -0.09 7 1 -0.01 -0.05 -0.43 -0.02 0.02 -0.16 -0.03 -0.06 -0.25 8 1 -0.09 -0.04 0.22 -0.05 -0.05 0.28 -0.05 -0.01 0.14 9 1 -0.06 -0.01 0.02 -0.09 -0.02 0.41 -0.05 -0.03 0.21 10 6 -0.02 0.06 -0.21 0.01 0.07 -0.06 -0.01 0.01 -0.11 11 6 0.00 0.04 -0.19 0.06 0.05 0.01 -0.08 -0.05 0.22 12 1 -0.03 -0.01 0.03 0.14 0.05 -0.42 -0.01 0.02 -0.18 13 1 -0.07 -0.04 0.22 0.09 0.00 -0.27 0.00 0.02 -0.19 14 1 -0.01 -0.11 -0.37 0.00 0.03 -0.04 -0.10 0.19 0.50 15 16 0.03 0.00 0.08 -0.01 0.02 -0.03 0.01 -0.02 -0.03 16 8 -0.08 0.01 0.02 -0.03 0.10 0.19 0.02 -0.01 -0.06 17 8 0.25 -0.06 0.08 -0.14 -0.29 -0.03 0.18 0.11 -0.03 18 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 19 1 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 4 5 6 A A A Frequencies -- 225.5605 254.8571 294.4144 Red. masses -- 3.1009 3.3825 7.3344 Frc consts -- 0.0930 0.1294 0.3746 IR Inten -- 5.3647 3.3193 19.5697 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.16 -0.04 0.00 0.00 -0.11 -0.06 0.00 2 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 -0.16 0.08 -0.05 3 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 -0.08 0.19 0.01 4 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 0.06 0.19 0.02 5 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 0.12 0.07 -0.01 6 6 0.02 0.01 -0.15 -0.06 0.01 0.01 0.02 -0.07 0.02 7 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 0.06 0.11 0.17 8 1 0.05 0.03 -0.38 -0.04 0.02 0.00 -0.19 -0.16 0.01 9 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 -0.27 0.09 -0.12 10 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 -0.04 0.08 0.09 11 6 0.01 0.03 -0.08 0.00 0.06 0.01 -0.03 0.07 0.02 12 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 0.24 0.06 -0.05 13 1 0.06 0.02 -0.38 -0.07 0.01 0.03 0.07 -0.19 0.06 14 1 0.11 -0.15 -0.27 0.04 0.05 0.02 -0.08 0.23 0.21 15 16 0.00 0.01 -0.02 0.04 0.07 -0.08 -0.03 0.03 0.07 16 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 0.23 -0.18 -0.32 17 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 0.03 -0.28 0.09 18 1 -0.05 0.27 -0.20 0.03 0.06 0.02 -0.29 -0.16 0.05 19 1 0.11 0.22 -0.09 0.03 -0.61 0.26 -0.04 -0.01 0.10 7 8 9 A A A Frequencies -- 338.9938 393.0278 410.0990 Red. masses -- 5.8862 9.0064 2.4852 Frc consts -- 0.3985 0.8197 0.2463 IR Inten -- 20.3519 26.3224 12.1262 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 0.02 0.19 -0.04 -0.02 -0.02 0.00 0.06 2 6 0.15 -0.05 0.01 0.13 0.05 0.00 0.02 0.00 -0.16 3 6 0.03 -0.22 -0.02 0.09 0.05 0.13 -0.03 -0.03 0.18 4 6 -0.01 -0.21 -0.03 0.12 0.04 0.00 -0.05 -0.03 0.20 5 6 -0.11 -0.02 -0.02 0.20 -0.03 -0.02 0.00 0.01 -0.15 6 6 -0.02 0.14 0.01 0.20 -0.05 0.11 -0.03 0.00 0.03 7 1 -0.26 -0.04 -0.18 -0.07 0.24 0.19 -0.06 -0.08 -0.18 8 1 0.16 0.24 0.04 0.17 -0.08 -0.13 -0.02 0.00 0.12 9 1 0.32 -0.06 0.03 0.10 0.06 -0.08 0.09 0.04 -0.55 10 6 -0.10 0.00 -0.05 -0.02 0.20 0.10 0.00 0.00 0.00 11 6 0.07 -0.13 0.01 -0.09 -0.17 -0.05 0.01 0.03 0.00 12 1 -0.28 -0.01 -0.05 0.25 -0.03 -0.11 0.06 0.05 -0.54 13 1 -0.08 0.26 0.02 0.18 -0.07 0.24 -0.03 0.01 0.05 14 1 0.20 -0.02 0.18 -0.16 -0.14 -0.03 0.12 -0.14 -0.17 15 16 -0.07 0.19 0.06 -0.31 0.01 -0.07 0.01 0.00 -0.01 16 8 0.10 0.02 -0.16 -0.25 -0.01 -0.01 0.02 0.00 0.00 17 8 -0.02 -0.16 0.08 0.22 -0.02 -0.04 0.01 0.00 -0.01 18 1 0.04 -0.26 0.07 -0.09 -0.24 -0.01 -0.05 0.26 -0.12 19 1 -0.18 0.19 -0.08 0.12 0.14 0.10 0.11 0.19 -0.05 10 11 12 A A A Frequencies -- 437.0732 454.8371 568.7203 Red. masses -- 6.2552 2.6995 6.2561 Frc consts -- 0.7040 0.3290 1.1922 IR Inten -- 21.6967 1.4218 1.5879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.08 0.02 -0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 -0.03 0.06 0.01 -0.08 0.03 0.31 0.07 3 6 -0.14 -0.02 -0.12 0.06 0.02 -0.12 -0.18 0.00 -0.05 4 6 0.11 -0.05 0.06 -0.04 0.00 0.12 -0.14 0.01 0.03 5 6 0.07 0.07 0.06 -0.01 -0.04 0.09 0.04 -0.29 -0.06 6 6 0.10 0.14 -0.07 0.05 -0.02 -0.19 0.25 -0.03 0.08 7 1 -0.08 -0.04 0.09 0.07 0.10 0.16 -0.06 -0.21 -0.12 8 1 -0.17 0.06 0.25 -0.04 -0.08 0.57 0.09 -0.17 -0.13 9 1 0.02 0.09 -0.02 0.04 0.02 -0.19 0.05 0.28 0.11 10 6 -0.16 -0.11 -0.05 0.03 0.03 0.00 -0.10 -0.21 -0.10 11 6 0.21 -0.03 0.02 -0.06 -0.01 0.00 -0.08 0.16 0.02 12 1 -0.05 0.07 0.13 0.00 -0.06 0.23 0.06 -0.26 -0.17 13 1 0.15 0.09 -0.24 0.10 0.04 -0.56 0.14 0.14 0.13 14 1 0.16 -0.22 -0.25 0.02 -0.08 -0.07 -0.02 0.15 0.03 15 16 -0.16 -0.06 -0.04 0.00 0.02 0.01 0.01 -0.01 0.03 16 8 0.22 -0.13 0.17 -0.07 0.01 -0.05 -0.01 0.06 -0.06 17 8 0.09 0.07 -0.04 -0.01 -0.01 0.02 -0.03 0.00 0.03 18 1 0.28 0.24 -0.08 -0.14 0.09 -0.07 -0.14 0.18 -0.01 19 1 -0.19 -0.27 -0.01 -0.06 -0.13 0.04 -0.16 -0.22 -0.09 13 14 15 A A A Frequencies -- 613.8767 639.1917 663.1313 Red. masses -- 6.2102 3.4248 5.8117 Frc consts -- 1.3789 0.8244 1.5057 IR Inten -- 36.0296 26.3867 68.1220 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.01 0.02 -0.01 0.08 0.02 0.00 0.06 2 6 0.15 -0.04 0.05 0.03 0.01 -0.08 -0.02 0.10 -0.06 3 6 0.14 0.03 -0.09 -0.03 -0.03 0.19 -0.08 0.00 0.19 4 6 -0.17 0.06 -0.02 0.00 0.02 -0.22 -0.01 0.04 -0.19 5 6 -0.18 -0.07 -0.07 -0.05 -0.05 0.07 -0.02 -0.07 0.05 6 6 -0.19 -0.10 -0.02 -0.01 0.00 -0.08 0.05 -0.02 -0.05 7 1 0.12 0.12 0.07 -0.06 -0.15 -0.23 -0.17 -0.11 -0.20 8 1 0.28 0.02 0.01 0.00 -0.01 0.22 -0.05 -0.09 0.12 9 1 0.02 -0.05 0.24 0.09 0.04 -0.36 0.01 0.12 -0.34 10 6 0.08 0.08 0.01 -0.03 0.00 0.10 -0.01 -0.03 0.02 11 6 -0.03 0.24 0.07 0.06 0.12 -0.04 -0.08 -0.08 -0.03 12 1 -0.07 -0.08 -0.04 -0.10 -0.07 0.39 -0.05 -0.09 0.32 13 1 -0.30 0.09 0.10 -0.02 0.06 -0.20 0.04 0.04 -0.13 14 1 -0.13 0.07 -0.18 0.00 0.32 0.19 -0.46 -0.01 -0.02 15 16 -0.13 0.02 -0.02 -0.05 -0.10 0.01 0.09 0.18 -0.05 16 8 0.21 -0.17 0.10 0.07 0.14 -0.04 -0.03 -0.32 0.17 17 8 0.05 0.02 -0.02 0.02 -0.01 0.00 0.00 0.01 -0.05 18 1 -0.03 0.48 -0.05 0.19 -0.14 0.10 -0.03 -0.23 0.06 19 1 0.05 0.06 0.02 0.11 0.34 0.00 0.12 0.21 -0.04 16 17 18 A A A Frequencies -- 746.9877 792.7620 828.0620 Red. masses -- 4.9326 1.2669 4.6017 Frc consts -- 1.6216 0.4691 1.8591 IR Inten -- 22.7689 47.7808 13.0789 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 2 6 -0.03 0.05 -0.01 0.00 0.02 0.05 0.02 0.28 0.01 3 6 -0.03 -0.01 -0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 4 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 5 6 -0.06 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.11 -0.02 6 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 7 1 -0.22 0.32 0.15 -0.01 0.15 0.17 0.02 0.04 0.07 8 1 -0.07 -0.02 0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 9 1 -0.03 0.03 0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 10 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 11 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 12 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 13 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 14 1 0.11 -0.15 -0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 15 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 16 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 17 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 18 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 19 1 -0.31 0.39 0.14 -0.03 -0.16 0.01 0.03 -0.14 -0.02 19 20 21 A A A Frequencies -- 854.8616 873.4596 897.5134 Red. masses -- 1.9682 2.7178 1.4063 Frc consts -- 0.8474 1.2217 0.6674 IR Inten -- 41.3109 16.6358 10.1525 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.02 -0.10 0.03 -0.01 0.02 0.01 -0.06 2 6 0.03 0.01 -0.02 -0.06 0.09 -0.04 0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 0.09 -0.05 -0.01 -0.01 0.05 4 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 5 6 0.02 0.10 0.05 -0.06 -0.15 0.02 -0.02 -0.01 0.09 6 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 0.03 7 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 -0.12 0.10 0.11 8 1 0.10 0.01 -0.11 -0.16 -0.07 -0.06 -0.05 -0.02 0.43 9 1 0.00 -0.02 0.20 -0.19 0.07 0.25 -0.06 -0.06 0.51 10 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 -0.02 0.02 -0.05 11 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 0.01 0.03 -0.06 12 1 0.16 0.12 -0.26 -0.11 -0.10 -0.31 0.09 0.05 -0.53 13 1 0.03 -0.03 -0.32 0.03 0.08 -0.26 0.03 0.02 -0.18 14 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 -0.11 0.19 0.12 15 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 -0.01 0.00 16 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 -0.01 0.02 17 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.02 18 1 -0.04 0.00 0.00 0.12 -0.08 0.01 0.04 -0.19 0.05 19 1 -0.38 0.47 0.03 0.22 0.38 0.02 0.12 -0.18 -0.02 22 23 24 A A A Frequencies -- 943.8634 971.1802 984.4364 Red. masses -- 1.6089 1.7346 1.7163 Frc consts -- 0.8445 0.9639 0.9800 IR Inten -- 2.2856 8.7393 0.4738 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.02 0.00 -0.10 0.02 0.01 -0.13 2 6 0.02 0.01 -0.10 -0.01 -0.01 0.09 -0.01 -0.01 0.07 3 6 -0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.02 0.01 -0.08 0.02 0.01 -0.12 -0.01 0.00 0.06 5 6 0.02 0.02 -0.05 0.00 0.00 0.10 0.01 0.00 -0.11 6 6 -0.02 -0.01 0.09 0.00 0.00 0.00 -0.02 -0.01 0.15 7 1 -0.15 0.04 0.05 0.01 -0.01 0.00 0.06 0.00 0.00 8 1 0.04 0.01 -0.19 -0.08 -0.05 0.47 -0.09 -0.04 0.52 9 1 -0.08 -0.04 0.47 0.06 0.04 -0.41 0.04 0.02 -0.25 10 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.03 0.11 -0.05 -0.04 0.13 0.02 0.01 -0.05 12 1 -0.03 -0.01 0.29 0.08 0.05 -0.43 -0.08 -0.05 0.43 13 1 0.09 0.03 -0.50 0.02 -0.02 -0.01 0.09 0.06 -0.58 14 1 0.12 -0.29 -0.22 0.10 -0.33 -0.25 -0.03 0.12 0.09 15 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 -0.03 0.01 0.02 -0.03 0.00 -0.01 0.01 17 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.05 0.35 -0.08 -0.01 0.38 -0.08 -0.01 -0.14 0.03 19 1 0.17 -0.10 -0.02 -0.04 0.01 0.00 -0.06 0.02 0.01 25 26 27 A A A Frequencies -- 1058.0176 1070.2282 1092.8804 Red. masses -- 2.3484 5.3081 1.7031 Frc consts -- 1.5488 3.5821 1.1985 IR Inten -- 95.7038 124.2778 39.6835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.00 0.05 0.18 0.02 -0.01 -0.05 -0.01 2 6 0.08 -0.04 -0.02 -0.17 0.05 -0.03 0.04 0.00 0.03 3 6 -0.06 0.07 0.09 0.11 -0.17 0.03 -0.02 0.04 -0.07 4 6 -0.05 -0.05 -0.03 0.12 0.16 0.02 -0.03 -0.05 0.00 5 6 0.07 -0.01 0.01 -0.17 0.00 -0.03 0.05 0.02 0.01 6 6 -0.01 0.08 0.01 0.04 -0.19 -0.01 0.00 0.05 0.00 7 1 0.58 0.05 0.08 -0.17 0.09 0.13 -0.59 0.01 -0.02 8 1 0.12 0.14 0.03 -0.27 -0.29 -0.07 0.05 0.03 0.00 9 1 -0.13 -0.04 0.10 0.38 0.00 0.10 -0.16 0.03 -0.10 10 6 0.00 0.01 -0.06 0.06 0.00 -0.03 -0.01 -0.01 0.03 11 6 -0.02 0.00 0.00 -0.06 -0.08 -0.02 -0.01 0.01 -0.01 12 1 -0.15 0.01 0.01 0.40 -0.05 0.06 -0.13 0.04 -0.03 13 1 0.07 -0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 14 1 0.06 -0.01 0.01 -0.08 -0.04 -0.03 0.07 0.04 0.05 15 16 0.00 0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 16 8 0.01 0.00 0.00 0.06 0.05 0.02 0.00 0.00 0.00 17 8 0.01 -0.01 -0.19 0.01 -0.01 -0.27 0.00 0.00 -0.13 18 1 0.03 0.01 0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 19 1 -0.66 -0.13 0.05 -0.14 -0.10 0.02 0.71 0.06 -0.04 28 29 30 A A A Frequencies -- 1114.6015 1151.5115 1155.3789 Red. masses -- 5.7605 1.2212 1.3544 Frc consts -- 4.2165 0.9541 1.0652 IR Inten -- 37.0887 4.8361 4.0806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.01 0.03 0.00 -0.07 0.06 -0.01 2 6 -0.02 0.11 0.01 0.00 -0.04 0.00 0.05 0.05 0.01 3 6 -0.05 -0.09 0.00 0.01 0.04 0.01 -0.02 0.00 -0.01 4 6 0.10 -0.10 -0.04 -0.01 0.06 -0.03 -0.03 0.00 0.01 5 6 -0.01 0.00 0.01 0.01 -0.05 0.00 0.04 -0.05 0.00 6 6 -0.09 -0.06 -0.02 -0.01 0.00 0.00 -0.08 -0.05 -0.02 7 1 0.03 0.10 0.12 0.01 -0.05 -0.07 0.02 0.00 -0.01 8 1 -0.08 -0.05 -0.02 0.18 0.30 0.06 0.17 0.40 0.06 9 1 0.24 0.07 0.05 -0.03 -0.03 -0.02 0.48 0.02 0.08 10 6 0.09 0.05 0.00 -0.04 -0.01 0.00 0.00 0.01 0.01 11 6 0.33 0.26 0.15 0.00 -0.04 -0.03 -0.02 -0.02 0.00 12 1 0.07 -0.01 -0.03 0.28 -0.07 0.01 0.39 -0.09 0.06 13 1 -0.07 -0.07 -0.02 -0.08 0.15 0.00 0.16 -0.52 -0.02 14 1 0.61 0.10 0.18 0.58 0.00 0.17 -0.16 -0.01 -0.04 15 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.28 -0.18 -0.09 0.01 0.00 0.05 0.01 0.01 -0.01 17 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.26 0.10 0.00 -0.59 -0.07 -0.14 0.19 0.01 0.04 19 1 -0.05 0.05 0.01 0.04 -0.06 0.00 0.09 -0.01 0.00 31 32 33 A A A Frequencies -- 1162.5003 1204.4397 1234.9989 Red. masses -- 1.3675 1.1579 1.1519 Frc consts -- 1.0889 0.9897 1.0351 IR Inten -- 22.2206 39.4291 44.0507 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 2 6 -0.02 -0.06 -0.01 0.01 0.02 0.00 0.02 -0.02 0.00 3 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 4 6 0.02 0.06 0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 5 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 7 1 -0.10 -0.04 -0.06 -0.45 0.22 0.46 0.27 0.16 0.39 8 1 0.26 0.38 0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 9 1 -0.27 -0.03 -0.05 -0.27 0.04 -0.02 0.35 -0.05 0.05 10 6 -0.03 -0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 11 6 0.07 -0.01 0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 12 1 0.26 -0.09 0.05 0.05 -0.01 0.01 0.28 -0.01 0.04 13 1 -0.24 0.48 0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 14 1 -0.29 -0.07 -0.13 0.03 0.01 0.02 -0.01 0.05 0.07 15 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 16 8 -0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 19 1 0.02 -0.05 0.00 -0.40 0.48 -0.09 0.24 0.42 -0.12 34 35 36 A A A Frequencies -- 1242.6990 1245.3229 1275.7807 Red. masses -- 1.1664 1.2193 1.4375 Frc consts -- 1.0612 1.1141 1.3785 IR Inten -- 19.1355 4.1003 45.8333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.03 -0.01 -0.01 0.05 0.04 0.01 2 6 0.05 -0.01 0.01 0.05 0.00 0.01 -0.01 -0.03 0.00 3 6 0.03 0.04 0.01 0.03 0.03 0.01 0.05 -0.01 0.01 4 6 -0.06 0.02 0.00 -0.06 0.01 -0.01 -0.07 0.04 0.00 5 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.08 0.03 -0.01 6 6 -0.01 0.03 0.00 -0.01 0.04 0.00 0.05 0.01 0.01 7 1 -0.25 -0.04 -0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 8 1 -0.24 -0.32 -0.07 -0.21 -0.28 -0.06 -0.02 -0.06 -0.01 9 1 0.14 -0.01 0.02 0.02 0.00 0.00 -0.31 0.00 -0.05 10 6 0.01 0.00 0.00 0.02 0.01 0.01 -0.10 -0.02 -0.02 11 6 -0.01 0.05 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 12 1 0.27 -0.02 0.04 0.29 -0.03 0.05 0.20 0.01 0.04 13 1 -0.04 0.08 0.00 -0.03 0.07 0.00 0.22 -0.35 0.00 14 1 0.27 -0.31 -0.33 0.00 0.30 0.42 0.41 0.01 0.14 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.14 -0.48 0.25 0.18 0.47 -0.18 0.48 0.03 0.10 19 1 -0.17 -0.11 0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 37 38 39 A A A Frequencies -- 1282.1338 1304.3025 1347.7567 Red. masses -- 2.0731 1.3128 4.2125 Frc consts -- 2.0079 1.3159 4.5083 IR Inten -- 32.7778 16.5350 1.8509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.01 2 6 0.01 -0.06 0.00 -0.06 0.00 -0.01 0.14 0.11 0.03 3 6 0.06 0.13 0.02 -0.04 0.01 0.00 0.24 0.05 0.05 4 6 -0.05 0.16 0.01 0.04 0.01 0.01 0.21 -0.05 0.03 5 6 -0.03 -0.05 -0.01 0.03 0.01 0.00 0.10 -0.15 0.00 6 6 0.01 -0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 7 1 -0.09 0.01 0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 8 1 -0.06 -0.10 -0.02 0.17 0.21 0.05 -0.32 -0.16 -0.07 9 1 0.60 -0.10 0.09 0.34 -0.03 0.05 -0.42 0.15 -0.05 10 6 -0.09 -0.07 -0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 11 6 0.14 -0.07 0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 12 1 -0.65 0.02 -0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 13 1 0.08 -0.15 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 14 1 -0.09 -0.04 -0.02 0.52 0.05 0.20 0.14 0.07 0.09 15 16 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 -0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.06 0.01 -0.03 0.50 0.07 0.09 0.14 0.09 0.01 19 1 0.00 0.10 -0.04 -0.12 -0.02 0.02 0.07 0.00 -0.04 40 41 42 A A A Frequencies -- 1477.8843 1535.4412 1645.0253 Red. masses -- 4.6874 4.9085 10.4019 Frc consts -- 6.0320 6.8182 16.5847 IR Inten -- 18.4484 35.5921 0.9526 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 0.04 0.00 0.23 0.02 -0.08 0.20 0.01 2 6 0.00 -0.18 -0.02 0.20 -0.08 0.03 0.26 -0.13 0.03 3 6 -0.24 0.11 -0.03 -0.23 -0.16 -0.05 -0.17 0.44 0.01 4 6 0.26 0.05 0.05 -0.17 0.19 -0.01 0.11 -0.32 -0.01 5 6 -0.06 -0.17 -0.03 0.20 0.04 0.04 -0.34 0.19 -0.04 6 6 -0.17 0.17 -0.01 -0.04 -0.22 -0.03 0.26 -0.40 0.01 7 1 -0.12 0.00 0.00 0.09 0.02 0.03 -0.20 -0.01 -0.04 8 1 -0.22 -0.47 -0.08 -0.21 -0.14 -0.05 -0.07 0.06 -0.01 9 1 -0.05 -0.14 -0.02 -0.49 -0.01 -0.08 -0.02 -0.04 -0.01 10 6 0.08 0.00 0.01 0.07 0.05 0.02 0.00 -0.03 0.00 11 6 -0.07 0.01 -0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 12 1 0.09 -0.15 0.00 -0.48 0.09 -0.07 0.18 0.07 0.03 13 1 0.17 -0.52 -0.02 -0.18 0.15 -0.02 -0.03 0.14 0.01 14 1 0.07 0.02 0.05 0.11 -0.05 -0.02 -0.12 0.04 0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.04 -0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 19 1 -0.03 0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 43 44 45 A A A Frequencies -- 1647.5773 2647.9019 2663.4905 Red. masses -- 10.6785 1.0840 1.0861 Frc consts -- 17.0786 4.4781 4.5396 IR Inten -- 16.7002 51.2377 102.3003 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.00 -0.05 0.00 0.00 0.00 0.04 0.62 -0.27 8 1 -0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.16 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 11 6 0.00 0.03 0.00 -0.02 -0.01 0.08 0.00 0.00 0.00 12 1 -0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.14 0.02 -0.01 0.09 0.45 -0.33 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.01 -0.02 0.17 -0.34 -0.73 0.00 0.00 -0.01 19 1 -0.06 -0.02 0.03 0.00 0.00 0.01 -0.06 -0.16 -0.71 46 47 48 A A A Frequencies -- 2711.5712 2732.0945 2747.7416 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5286 4.6094 4.7577 IR Inten -- 65.5786 102.8512 26.3528 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 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -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 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 7 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 9 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 10 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.62 0.07 13 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 14 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 19 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 49 50 51 A A A Frequencies -- 2752.4751 2757.7631 2767.2894 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0719 205.8561 130.6494 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 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 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 7 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 8 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 9 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.62 0.07 0.02 0.30 0.03 0.03 0.33 0.04 13 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 14 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 19 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 ------------------- - 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 -- 839.884712448.980572931.54244 X 0.99998 -0.00115 0.00654 Y 0.00098 0.99966 0.02609 Z -0.00657 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02955 Rotational constants (GHZ): 2.14880 0.73694 0.61563 Zero-point vibrational energy 355783.8 (Joules/Mol) 85.03436 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.29 139.98 203.44 324.53 366.68 (Kelvin) 423.60 487.74 565.48 590.04 628.85 654.41 818.26 883.23 919.65 954.10 1074.75 1140.61 1191.40 1229.95 1256.71 1291.32 1358.01 1397.31 1416.38 1522.25 1539.82 1572.41 1603.66 1656.77 1662.33 1672.58 1732.92 1776.89 1787.96 1791.74 1835.56 1844.70 1876.60 1939.12 2126.34 2209.15 2366.82 2370.49 3809.74 3832.16 3901.34 3930.87 3953.38 3960.19 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099711 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067002 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021703 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.329 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.885 Vibration 1 0.593 1.984 5.966 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.785 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136878D-45 -45.863668 -105.604997 Total V=0 0.293009D+17 16.466881 37.916394 Vib (Bot) 0.181895D-59 -59.740179 -137.556845 Vib (Bot) 1 0.739517D+01 0.868948 2.000827 Vib (Bot) 2 0.211051D+01 0.324387 0.746928 Vib (Bot) 3 0.143753D+01 0.157615 0.362923 Vib (Bot) 4 0.874877D+00 -0.058053 -0.133672 Vib (Bot) 5 0.764032D+00 -0.116888 -0.269146 Vib (Bot) 6 0.647966D+00 -0.188448 -0.433918 Vib (Bot) 7 0.548102D+00 -0.261139 -0.601295 Vib (Bot) 8 0.455798D+00 -0.341228 -0.785706 Vib (Bot) 9 0.431381D+00 -0.365138 -0.840762 Vib (Bot) 10 0.396440D+00 -0.401823 -0.925232 Vib (Bot) 11 0.375546D+00 -0.425337 -0.979374 Vib (Bot) 12 0.270959D+00 -0.567096 -1.305788 Vib (Bot) 13 0.239763D+00 -0.620218 -1.428104 Vib (V=0) 0.389376D+03 2.590369 5.964546 Vib (V=0) 1 0.791205D+01 0.898289 2.068387 Vib (V=0) 2 0.266892D+01 0.426336 0.981676 Vib (V=0) 3 0.202200D+01 0.305781 0.704086 Vib (V=0) 4 0.150768D+01 0.178308 0.410569 Vib (V=0) 5 0.141310D+01 0.150172 0.345783 Vib (V=0) 6 0.131845D+01 0.120063 0.276456 Vib (V=0) 7 0.124190D+01 0.094087 0.216642 Vib (V=0) 8 0.117657D+01 0.070619 0.162606 Vib (V=0) 9 0.116037D+01 0.064597 0.148740 Vib (V=0) 10 0.113809D+01 0.056178 0.129355 Vib (V=0) 11 0.112533D+01 0.051279 0.118074 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105451D+01 0.023053 0.053080 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879016D+06 5.943997 13.686559 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030663 -0.000032040 0.000027373 2 6 -0.000068381 -0.000013771 -0.000012711 3 6 0.000011758 0.000048011 -0.000022716 4 6 0.000023429 -0.000027989 0.000014089 5 6 -0.000042795 -0.000004297 -0.000006171 6 6 0.000026484 0.000049591 -0.000015979 7 1 0.000011223 0.000002315 -0.000001964 8 1 -0.000005108 0.000003955 -0.000005921 9 1 0.000008904 -0.000002769 -0.000002818 10 6 0.000000500 -0.000007800 0.000021966 11 6 -0.000012324 0.000021178 -0.000002358 12 1 0.000007419 -0.000004082 0.000006003 13 1 -0.000001654 -0.000006348 0.000006261 14 1 -0.000002840 -0.000014347 -0.000000774 15 16 0.000000566 0.000037503 -0.000020274 16 8 0.000022887 -0.000050480 -0.000012213 17 8 -0.000003560 0.000008884 0.000029256 18 1 -0.000004571 -0.000012041 0.000004052 19 1 -0.000002598 0.000004528 -0.000005101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068381 RMS 0.000021201 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047767 RMS 0.000010904 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 --- 0.00032 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07472 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10664 0.10920 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16008 Eigenvalues --- 0.16695 0.19256 0.20704 0.24240 0.24997 Eigenvalues --- 0.25241 0.25458 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35814 0.37868 0.40882 Eigenvalues --- 0.48196 0.49693 0.52483 0.53145 0.53979 Eigenvalues --- 0.68854 Angle between quadratic step and forces= 68.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055036 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63306 -0.00003 0.00000 -0.00017 -0.00017 2.63290 R2 2.64547 0.00003 0.00000 0.00017 0.00017 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66229 0.00004 0.00000 0.00019 0.00019 2.66248 R5 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R6 2.65475 -0.00003 0.00000 -0.00017 -0.00017 2.65458 R7 2.81650 0.00002 0.00000 0.00002 0.00002 2.81652 R8 2.65754 0.00001 0.00000 0.00015 0.00015 2.65769 R9 2.84453 -0.00001 0.00000 -0.00002 -0.00002 2.84451 R10 2.63350 -0.00003 0.00000 -0.00017 -0.00017 2.63332 R11 2.05952 -0.00001 0.00000 -0.00003 -0.00003 2.05949 R12 2.05652 0.00000 0.00000 -0.00001 -0.00001 2.05652 R13 2.09412 0.00000 0.00000 -0.00003 -0.00003 2.09409 R14 3.44478 0.00001 0.00000 0.00012 0.00012 3.44490 R15 2.09682 0.00000 0.00000 -0.00003 -0.00003 2.09679 R16 2.09969 -0.00001 0.00000 -0.00006 -0.00006 2.09963 R17 2.69687 0.00001 0.00000 0.00004 0.00004 2.69690 R18 2.10125 -0.00001 0.00000 -0.00001 -0.00001 2.10124 R19 3.18881 -0.00005 0.00000 -0.00033 -0.00033 3.18848 R20 2.76660 -0.00003 0.00000 -0.00007 -0.00007 2.76654 A1 2.09270 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09555 0.00001 0.00000 0.00014 0.00014 2.09569 A3 2.09494 -0.00001 0.00000 -0.00015 -0.00015 2.09479 A4 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A5 2.08661 0.00001 0.00000 0.00016 0.00016 2.08676 A6 2.08788 -0.00001 0.00000 -0.00013 -0.00013 2.08774 A7 2.08046 -0.00001 0.00000 -0.00001 -0.00001 2.08045 A8 2.05702 0.00001 0.00000 0.00006 0.00006 2.05707 A9 2.14554 -0.00001 0.00000 -0.00005 -0.00005 2.14548 A10 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A11 2.16000 0.00000 0.00000 0.00007 0.00007 2.16006 A12 2.03662 -0.00001 0.00000 -0.00011 -0.00011 2.03651 A13 2.10887 0.00000 0.00000 -0.00004 -0.00004 2.10883 A14 2.08862 -0.00001 0.00000 -0.00010 -0.00010 2.08852 A15 2.08570 0.00001 0.00000 0.00014 0.00014 2.08584 A16 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A17 2.09657 -0.00001 0.00000 -0.00015 -0.00015 2.09642 A18 2.09718 0.00001 0.00000 0.00013 0.00013 2.09731 A19 1.93629 0.00001 0.00000 0.00016 0.00016 1.93645 A20 1.98428 0.00000 0.00000 -0.00003 -0.00003 1.98425 A21 1.91358 -0.00001 0.00000 -0.00009 -0.00009 1.91348 A22 1.89571 -0.00001 0.00000 -0.00012 -0.00012 1.89559 A23 1.85343 0.00000 0.00000 0.00008 0.00008 1.85352 A24 1.87503 0.00000 0.00000 0.00000 0.00000 1.87503 A25 1.95184 -0.00001 0.00000 -0.00001 -0.00001 1.95183 A26 2.00150 0.00000 0.00000 0.00007 0.00007 2.00157 A27 1.92890 -0.00001 0.00000 -0.00015 -0.00015 1.92875 A28 1.78355 0.00000 0.00000 0.00002 0.00002 1.78357 A29 1.90882 0.00001 0.00000 0.00015 0.00015 1.90897 A30 1.88240 0.00000 0.00000 -0.00006 -0.00006 1.88234 A31 1.69650 0.00000 0.00000 0.00009 0.00009 1.69659 A32 1.87775 0.00000 0.00000 -0.00008 -0.00008 1.87767 A33 1.91629 0.00000 0.00000 0.00010 0.00010 1.91639 A34 2.05573 0.00001 0.00000 0.00030 0.00030 2.05603 D1 -0.00027 0.00000 0.00000 0.00003 0.00003 -0.00024 D2 -3.13882 0.00000 0.00000 0.00005 0.00005 -3.13877 D3 3.13923 0.00000 0.00000 0.00001 0.00001 3.13924 D4 0.00068 0.00000 0.00000 0.00002 0.00002 0.00070 D5 0.00160 0.00000 0.00000 0.00026 0.00026 0.00185 D6 3.14052 0.00000 0.00000 0.00027 0.00027 3.14078 D7 -3.13790 0.00000 0.00000 0.00028 0.00028 -3.13762 D8 0.00102 0.00000 0.00000 0.00029 0.00029 0.00131 D9 0.00057 0.00000 0.00000 -0.00043 -0.00043 0.00014 D10 3.12266 -0.00001 0.00000 -0.00070 -0.00070 3.12195 D11 3.13911 0.00000 0.00000 -0.00044 -0.00044 3.13867 D12 -0.02198 -0.00001 0.00000 -0.00071 -0.00071 -0.02270 D13 -0.00217 0.00001 0.00000 0.00053 0.00053 -0.00164 D14 -3.11406 0.00001 0.00000 0.00066 0.00066 -3.11340 D15 -3.12322 0.00001 0.00000 0.00082 0.00082 -3.12240 D16 0.04807 0.00001 0.00000 0.00095 0.00095 0.04902 D17 0.61542 0.00001 0.00000 -0.00046 -0.00046 0.61497 D18 2.75805 0.00000 0.00000 -0.00051 -0.00051 2.75754 D19 -1.42620 0.00000 0.00000 -0.00060 -0.00060 -1.42680 D20 -2.54645 0.00000 0.00000 -0.00074 -0.00074 -2.54719 D21 -0.40382 0.00000 0.00000 -0.00080 -0.00080 -0.40462 D22 1.69511 0.00000 0.00000 -0.00088 -0.00088 1.69423 D23 0.00354 0.00000 0.00000 -0.00025 -0.00025 0.00330 D24 -3.13579 0.00000 0.00000 -0.00027 -0.00027 -3.13606 D25 3.11750 0.00000 0.00000 -0.00037 -0.00037 3.11714 D26 -0.02183 0.00000 0.00000 -0.00039 -0.00039 -0.02222 D27 -2.25485 0.00000 0.00000 -0.00022 -0.00022 -2.25507 D28 -0.23468 0.00000 0.00000 -0.00015 -0.00015 -0.23483 D29 1.89732 0.00000 0.00000 -0.00030 -0.00030 1.89702 D30 0.91566 0.00000 0.00000 -0.00009 -0.00009 0.91557 D31 2.93583 0.00000 0.00000 -0.00003 -0.00003 2.93581 D32 -1.21535 0.00000 0.00000 -0.00018 -0.00018 -1.21553 D33 -0.00325 0.00000 0.00000 -0.00015 -0.00015 -0.00340 D34 3.14102 0.00000 0.00000 -0.00016 -0.00016 3.14086 D35 3.13608 0.00000 0.00000 -0.00012 -0.00012 3.13596 D36 -0.00284 0.00000 0.00000 -0.00013 -0.00013 -0.00297 D37 0.79638 0.00000 0.00000 0.00008 0.00008 0.79647 D38 -1.18391 0.00000 0.00000 -0.00004 -0.00004 -1.18395 D39 2.96114 0.00000 0.00000 0.00018 0.00018 2.96132 D40 0.98086 0.00000 0.00000 0.00006 0.00006 0.98091 D41 -1.32417 0.00000 0.00000 0.00022 0.00022 -1.32394 D42 2.97873 0.00000 0.00000 0.00010 0.00010 2.97883 D43 0.84811 0.00000 0.00000 -0.00054 -0.00054 0.84757 D44 2.96337 0.00000 0.00000 -0.00050 -0.00050 2.96287 D45 -1.30893 0.00001 0.00000 -0.00035 -0.00035 -1.30928 D46 -1.06510 0.00001 0.00000 0.00056 0.00056 -1.06454 D47 0.88381 0.00000 0.00000 0.00055 0.00055 0.88435 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002071 0.001800 NO RMS Displacement 0.000550 0.001200 YES Predicted change in Energy=-6.237308D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RPM6|ZDO|C8H8O2S1|SG3415|03-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.8851618337,-1.0210564138,0.1844678722|C,- 1.6225619372,-1.389846586,0.6441218207|C,-0.5323197256,-0.5026317827,0 .5492063256|C,-0.7298602838,0.7679166907,-0.0166954914|C,-2.0076812726 ,1.1296037154,-0.4793657241|C,-3.0801320529,0.24531959,-0.3795066439|H ,0.9258652906,-2.0418626998,0.9159164056|H,-3.7186817078,-1.7172824792 ,0.2618787891|H,-1.4767413822,-2.3771770727,1.0794003582|C,0.783019731 3,-0.9558527186,1.0838508563|C,0.3674780376,1.7819101414,-0.1996605073 |H,-2.1622352958,2.1126716539,-0.9237365138|H,-4.0645178425,0.53674192 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 15:59:14 2017.