Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5372. 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=\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Xylenepr od2.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 -2.81771 -1.071 0.06495 C -1.58611 -1.39152 0.63658 C -0.53581 -0.45902 0.62377 C -0.72857 0.8005 0.02495 C -1.96896 1.10912 -0.55411 C -3.01059 0.18081 -0.5308 H 0.96171 -0.26963 2.15668 H -3.62838 -1.79818 0.07697 H -1.43655 -2.37045 1.08821 C 0.78856 -0.80162 1.20261 H -2.12088 2.07762 -1.02954 H -3.96993 0.42732 -0.98188 H 0.28641 2.49451 -0.89018 O 1.70076 1.33602 -0.04396 S 2.08512 -0.29036 0.00735 O 1.80757 -0.98035 -1.24754 C 0.35715 1.83634 0.00164 H 0.32955 2.45927 0.92153 H 0.8898 -1.87842 1.42398 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(4,17) 1.5008 estimate D2E/DX2 ! ! R10 R(5,6) 1.3954 estimate D2E/DX2 ! ! R11 R(5,11) 1.0895 estimate D2E/DX2 ! ! R12 R(6,12) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.106 estimate D2E/DX2 ! ! R14 R(10,15) 1.8361 estimate D2E/DX2 ! ! R15 R(10,19) 1.104 estimate D2E/DX2 ! ! R16 R(13,17) 1.1107 estimate D2E/DX2 ! ! R17 R(14,15) 1.672 estimate D2E/DX2 ! ! R18 R(14,17) 1.4345 estimate D2E/DX2 ! ! R19 R(15,16) 1.4587 estimate D2E/DX2 ! ! R20 R(17,18) 1.1113 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1001 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9466 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9522 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2563 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8653 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.8771 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6985 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.6662 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.6139 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5568 estimate D2E/DX2 ! ! A11 A(3,4,17) 121.6703 estimate D2E/DX2 ! ! A12 A(5,4,17) 118.7691 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4387 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.9208 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.64 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9473 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.0277 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.0235 estimate D2E/DX2 ! ! A19 A(3,10,7) 111.3953 estimate D2E/DX2 ! ! A20 A(3,10,15) 108.1625 estimate D2E/DX2 ! ! A21 A(3,10,19) 112.636 estimate D2E/DX2 ! ! A22 A(7,10,15) 108.4863 estimate D2E/DX2 ! ! A23 A(7,10,19) 106.3687 estimate D2E/DX2 ! ! A24 A(15,10,19) 109.7174 estimate D2E/DX2 ! ! A25 A(15,14,17) 123.6159 estimate D2E/DX2 ! ! A26 A(10,15,14) 97.383 estimate D2E/DX2 ! ! A27 A(10,15,16) 107.0951 estimate D2E/DX2 ! ! A28 A(14,15,16) 112.9528 estimate D2E/DX2 ! ! A29 A(4,17,13) 112.0496 estimate D2E/DX2 ! ! A30 A(4,17,14) 115.9373 estimate D2E/DX2 ! ! A31 A(4,17,18) 110.8585 estimate D2E/DX2 ! ! A32 A(13,17,14) 103.9353 estimate D2E/DX2 ! ! A33 A(13,17,18) 109.3236 estimate D2E/DX2 ! ! A34 A(14,17,18) 104.1871 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.3192 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.2662 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.949 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.3636 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0612 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.6191 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.5685 estimate D2E/DX2 ! ! D8 D(8,1,6,12) -0.0107 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.3127 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -178.623 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.2727 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 0.9624 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0713 estimate D2E/DX2 ! ! D14 D(2,3,4,17) 179.2095 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 178.257 estimate D2E/DX2 ! ! D16 D(10,3,4,17) -2.4623 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -107.6233 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 133.2373 estimate D2E/DX2 ! ! D19 D(2,3,10,19) 11.8039 estimate D2E/DX2 ! ! D20 D(4,3,10,7) 74.065 estimate D2E/DX2 ! ! D21 D(4,3,10,15) -45.0745 estimate D2E/DX2 ! ! D22 D(4,3,10,19) -166.5078 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.452 estimate D2E/DX2 ! ! D24 D(3,4,5,11) -179.2768 estimate D2E/DX2 ! ! D25 D(17,4,5,6) -178.8497 estimate D2E/DX2 ! ! D26 D(17,4,5,11) 1.4215 estimate D2E/DX2 ! ! D27 D(3,4,17,13) 150.0227 estimate D2E/DX2 ! ! D28 D(3,4,17,14) 30.9491 estimate D2E/DX2 ! ! D29 D(3,4,17,18) -87.5393 estimate D2E/DX2 ! ! D30 D(5,4,17,13) -30.691 estimate D2E/DX2 ! ! D31 D(5,4,17,14) -149.7646 estimate D2E/DX2 ! ! D32 D(5,4,17,18) 91.7469 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.4485 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9936 estimate D2E/DX2 ! ! D35 D(11,5,6,1) 179.281 estimate D2E/DX2 ! ! D36 D(11,5,6,12) -0.2769 estimate D2E/DX2 ! ! D37 D(3,10,15,14) 59.2824 estimate D2E/DX2 ! ! D38 D(3,10,15,16) -57.5421 estimate D2E/DX2 ! ! D39 D(7,10,15,14) -61.6815 estimate D2E/DX2 ! ! D40 D(7,10,15,16) -178.506 estimate D2E/DX2 ! ! D41 D(19,10,15,14) -177.4973 estimate D2E/DX2 ! ! D42 D(19,10,15,16) 65.6781 estimate D2E/DX2 ! ! D43 D(17,14,15,10) -37.391 estimate D2E/DX2 ! ! D44 D(17,14,15,16) 74.7433 estimate D2E/DX2 ! ! D45 D(15,14,17,4) -3.2221 estimate D2E/DX2 ! ! D46 D(15,14,17,13) -126.6441 estimate D2E/DX2 ! ! D47 D(15,14,17,18) 118.8749 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 -2.817712 -1.070999 0.064952 2 6 0 -1.586114 -1.391515 0.636578 3 6 0 -0.535814 -0.459023 0.623771 4 6 0 -0.728568 0.800503 0.024947 5 6 0 -1.968964 1.109117 -0.554106 6 6 0 -3.010587 0.180814 -0.530797 7 1 0 0.961709 -0.269630 2.156682 8 1 0 -3.628381 -1.798184 0.076968 9 1 0 -1.436547 -2.370448 1.088214 10 6 0 0.788558 -0.801616 1.202605 11 1 0 -2.120876 2.077623 -1.029538 12 1 0 -3.969929 0.427317 -0.981880 13 1 0 0.286409 2.494514 -0.890180 14 8 0 1.700755 1.336023 -0.043959 15 16 0 2.085116 -0.290360 0.007349 16 8 0 1.807571 -0.980347 -1.247543 17 6 0 0.357152 1.836338 0.001641 18 1 0 0.329545 2.459267 0.921528 19 1 0 0.889801 -1.878416 1.423983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395106 0.000000 3 C 2.427726 1.404577 0.000000 4 C 2.805110 2.431958 1.407889 0.000000 5 C 2.420023 2.795973 2.429069 1.403256 0.000000 6 C 1.399698 2.421592 2.804803 2.429090 1.395446 7 H 4.393353 3.171868 2.151339 2.923442 4.223524 8 H 1.089094 2.156246 3.414135 3.894200 3.406511 9 H 2.154820 1.088419 2.163463 3.418582 3.884335 10 C 3.791043 2.511461 1.485389 2.501067 3.786933 11 H 3.405482 3.885464 3.417664 2.163676 1.089549 12 H 2.160651 3.407364 3.893181 3.414585 2.156781 13 H 4.822938 4.575866 3.419280 2.176536 2.668141 14 O 5.120758 4.325055 2.944536 2.488602 3.711950 15 S 4.964921 3.884122 2.697721 3.017799 4.325429 16 O 4.808753 3.903341 3.043854 3.350024 4.371376 17 C 4.305389 3.820793 2.540298 1.500762 2.499704 18 H 4.806426 4.310391 3.058418 2.162165 3.046891 19 H 4.030452 2.643338 2.165039 3.428269 4.583746 6 7 8 9 10 6 C 0.000000 7 H 4.817113 0.000000 8 H 2.160435 5.265987 0.000000 9 H 3.407013 3.362542 2.480774 0.000000 10 C 4.289913 1.106008 4.665786 2.724961 0.000000 11 H 2.153651 5.016366 4.303348 4.973783 4.662326 12 H 1.088383 5.887050 2.488105 4.304742 5.378239 13 H 4.043828 4.168920 5.889670 5.527248 3.936544 14 O 4.875271 2.822611 6.183653 4.986222 2.637333 15 S 5.145658 2.425305 5.909520 4.230502 1.836051 16 O 5.007661 3.579015 5.654446 4.232309 2.659616 17 C 3.790240 3.073238 5.394432 4.700537 2.930397 18 H 4.296170 3.061391 5.874040 5.145193 3.305005 19 H 4.824378 1.769240 4.715385 2.401402 1.103973 11 12 13 14 15 11 H 0.000000 12 H 2.478866 0.000000 13 H 2.447088 4.732666 0.000000 14 O 4.015744 5.819115 2.014588 0.000000 15 S 4.936886 6.177152 3.434593 1.671971 0.000000 16 O 4.983112 5.952445 3.810026 2.612584 1.458721 17 C 2.694842 4.655780 1.110651 1.434456 2.740207 18 H 3.155451 5.122232 1.812564 2.018430 3.387949 19 H 5.543842 5.892500 4.984170 3.625620 2.440810 16 17 18 19 16 O 0.000000 17 C 3.405568 0.000000 18 H 4.326705 1.111303 0.000000 19 H 2.964099 4.013249 4.402481 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 2.823399 -0.914163 0.155669 2 6 0 1.608976 -1.421597 -0.306940 3 6 0 0.509633 -0.567265 -0.492403 4 6 0 0.635849 0.804751 -0.202939 5 6 0 1.859730 1.302794 0.269497 6 6 0 2.950144 0.449656 0.443916 7 1 0 -1.001479 -0.815015 -2.003503 8 1 0 3.672319 -1.581301 0.298459 9 1 0 1.511173 -2.484766 -0.518511 10 6 0 -0.796254 -1.102639 -0.955453 11 1 0 1.960527 2.361447 0.506584 12 1 0 3.896301 0.843191 0.810652 13 1 0 -0.466334 2.609109 0.313583 14 8 0 -1.818710 1.214604 -0.220272 15 16 0 -2.114352 -0.397425 0.110555 16 8 0 -1.795222 -0.763690 1.486008 17 6 0 -0.504437 1.760072 -0.401420 18 1 0 -0.514018 2.154392 -1.440369 19 1 0 -0.839659 -2.205227 -0.921221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9720633 0.7881720 0.6593851 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 344.5170382758 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) = -0.772087740066E-01 A.U. after 22 cycles NFock= 21 Conv=0.49D-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 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60553 -0.57990 -0.56724 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12389 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111148 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899501 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111330 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125192 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164449 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 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 0.807120 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854431 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846204 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609072 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852885 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850090 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853550 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.585865 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.777253 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.675150 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.010965 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860763 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 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.810779 Mulliken charges: 1 1 C -0.111148 2 C -0.194253 3 C 0.100499 4 C -0.111330 5 C -0.125192 6 C -0.164449 7 H 0.192880 8 H 0.145569 9 H 0.153796 10 C -0.609072 11 H 0.147115 12 H 0.149910 13 H 0.146450 14 O -0.585865 15 S 1.222747 16 O -0.675150 17 C -0.010965 18 H 0.139237 19 H 0.189221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034422 2 C -0.040457 3 C 0.100499 4 C -0.111330 5 C 0.021923 6 C -0.014540 10 C -0.226971 14 O -0.585865 15 S 1.222747 16 O -0.675150 17 C 0.274722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6183 Y= 0.1601 Z= -3.7745 Tot= 3.8282 N-N= 3.445170382758D+02 E-N=-6.173560780075D+02 KE=-3.445380091972D+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 -0.000058868 0.000035018 0.000098866 2 6 -0.000042669 0.000026620 0.000033339 3 6 -0.000020817 -0.000042808 -0.000045839 4 6 0.000027554 -0.000000955 -0.000070139 5 6 -0.000027869 -0.000037797 -0.000018329 6 6 -0.000034641 0.000033777 0.000064436 7 1 -0.000004862 -0.000022223 -0.000015664 8 1 0.000002517 0.000013796 0.000014412 9 1 -0.000003265 0.000005233 0.000004534 10 6 -0.000014181 -0.000084060 -0.000065993 11 1 -0.000001896 -0.000005967 -0.000002681 12 1 0.000000967 0.000004979 0.000010984 13 1 0.000058540 -0.000153782 0.000127230 14 8 -0.000216746 0.000118258 0.000249445 15 16 0.000074246 -0.000020068 0.000052331 16 8 0.000109055 0.000198402 -0.000022808 17 6 0.000133857 0.000024368 -0.000184629 18 1 0.000021114 -0.000099297 -0.000211413 19 1 -0.000002034 0.000006507 -0.000018082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249445 RMS 0.000082194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263346 RMS 0.000093754 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 --- 0.01077 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04493 0.05771 0.06619 0.07164 Eigenvalues --- 0.08011 0.09314 0.10238 0.12344 0.12453 Eigenvalues --- 0.15147 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21046 0.21784 0.22000 0.22649 0.23133 Eigenvalues --- 0.24052 0.24654 0.31305 0.32462 0.32531 Eigenvalues --- 0.33026 0.33108 0.33247 0.34865 0.34918 Eigenvalues --- 0.34996 0.35000 0.37455 0.39568 0.40418 Eigenvalues --- 0.41478 0.44352 0.45263 0.45801 0.46252 Eigenvalues --- 0.92148 RFO step: Lambda=-2.13880327D-05 EMin= 1.07674970D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00689898 RMS(Int)= 0.00002381 Iteration 2 RMS(Cart)= 0.00002895 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 0.00001 0.00000 -0.00002 -0.00002 2.63635 R2 2.64505 0.00000 0.00000 -0.00011 -0.00011 2.64493 R3 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R4 2.65427 0.00003 0.00000 0.00012 0.00012 2.65438 R5 2.05681 0.00000 0.00000 -0.00001 -0.00001 2.05680 R6 2.66052 -0.00002 0.00000 0.00021 0.00021 2.66074 R7 2.80698 0.00007 0.00000 0.00040 0.00040 2.80737 R8 2.65177 0.00003 0.00000 0.00012 0.00012 2.65189 R9 2.83603 0.00001 0.00000 0.00006 0.00005 2.83608 R10 2.63701 0.00000 0.00000 -0.00006 -0.00006 2.63695 R11 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R12 2.05675 0.00000 0.00000 -0.00001 -0.00001 2.05673 R13 2.09005 -0.00002 0.00000 -0.00008 -0.00008 2.08998 R14 3.46963 0.00010 0.00000 0.00051 0.00051 3.47014 R15 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 R16 2.09883 -0.00020 0.00000 -0.00061 -0.00061 2.09822 R17 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R18 2.71073 -0.00023 0.00000 -0.00075 -0.00075 2.70998 R19 2.75658 -0.00009 0.00000 -0.00010 -0.00010 2.75648 R20 2.10006 -0.00023 0.00000 -0.00071 -0.00071 2.09935 A1 2.09614 0.00000 0.00000 -0.00009 -0.00009 2.09605 A2 2.09346 0.00000 0.00000 0.00005 0.00005 2.09351 A3 2.09356 0.00000 0.00000 0.00004 0.00004 2.09360 A4 2.09887 0.00001 0.00000 0.00031 0.00031 2.09917 A5 2.09204 -0.00001 0.00000 -0.00015 -0.00015 2.09190 A6 2.09225 0.00000 0.00000 -0.00014 -0.00014 2.09211 A7 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A8 2.10602 0.00008 0.00000 -0.00063 -0.00063 2.10539 A9 2.08766 -0.00007 0.00000 0.00101 0.00099 2.08865 A10 2.08666 0.00000 0.00000 -0.00016 -0.00016 2.08650 A11 2.12355 -0.00007 0.00000 0.00072 0.00071 2.12425 A12 2.07291 0.00007 0.00000 -0.00061 -0.00061 2.07231 A13 2.10205 0.00001 0.00000 0.00028 0.00028 2.10233 A14 2.09301 0.00000 0.00000 -0.00011 -0.00011 2.09290 A15 2.08811 -0.00001 0.00000 -0.00016 -0.00016 2.08795 A16 2.09348 -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 2.09485 A19 1.94422 -0.00007 0.00000 -0.00113 -0.00113 1.94309 A20 1.88779 0.00022 0.00000 0.00291 0.00291 1.89070 A21 1.96587 -0.00005 0.00000 -0.00012 -0.00012 1.96575 A22 1.89344 -0.00018 0.00000 -0.00164 -0.00164 1.89180 A23 1.85648 0.00003 0.00000 -0.00052 -0.00052 1.85597 A24 1.91493 0.00005 0.00000 0.00036 0.00036 1.91529 A25 2.15751 0.00002 0.00000 0.00046 0.00045 2.15795 A26 1.69965 -0.00009 0.00000 0.00057 0.00056 1.70022 A27 1.86916 0.00026 0.00000 0.00175 0.00175 1.87092 A28 1.97140 -0.00016 0.00000 -0.00119 -0.00119 1.97021 A29 1.95563 0.00004 0.00000 0.00049 0.00049 1.95612 A30 2.02349 0.00023 0.00000 0.00176 0.00175 2.02524 A31 1.93485 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A32 1.81401 -0.00003 0.00000 0.00006 0.00007 1.81408 A33 1.90806 0.00001 0.00000 -0.00020 -0.00020 1.90786 A34 1.81841 -0.00017 0.00000 -0.00132 -0.00132 1.81709 D1 0.00557 0.00007 0.00000 0.00247 0.00247 0.00804 D2 -3.12879 0.00000 0.00000 -0.00069 -0.00069 -3.12947 D3 3.14070 0.00005 0.00000 0.00208 0.00208 -3.14040 D4 0.00635 -0.00002 0.00000 -0.00107 -0.00107 0.00527 D5 0.00107 -0.00002 0.00000 -0.00083 -0.00083 0.00023 D6 3.13494 -0.00002 0.00000 -0.00033 -0.00033 3.13461 D7 -3.13406 0.00000 0.00000 -0.00045 -0.00045 -3.13451 D8 -0.00019 0.00000 0.00000 0.00005 0.00005 -0.00013 D9 -0.00546 -0.00004 0.00000 -0.00136 -0.00136 -0.00682 D10 -3.11756 -0.00008 0.00000 -0.00621 -0.00621 -3.12377 D11 3.12890 0.00002 0.00000 0.00179 0.00179 3.13069 D12 0.01680 -0.00002 0.00000 -0.00305 -0.00305 0.01374 D13 -0.00124 -0.00003 0.00000 -0.00135 -0.00135 -0.00260 D14 3.12780 -0.00008 0.00000 -0.00625 -0.00625 3.12154 D15 3.11117 0.00001 0.00000 0.00342 0.00342 3.11459 D16 -0.04297 -0.00004 0.00000 -0.00148 -0.00148 -0.04446 D17 -1.87838 0.00011 0.00000 0.01084 0.01084 -1.86754 D18 2.32543 0.00024 0.00000 0.01169 0.01169 2.33712 D19 0.20602 0.00006 0.00000 0.00931 0.00931 0.21533 D20 1.29268 0.00007 0.00000 0.00602 0.00602 1.29870 D21 -0.78670 0.00020 0.00000 0.00686 0.00687 -0.77983 D22 -2.90611 0.00002 0.00000 0.00448 0.00449 -2.90162 D23 0.00789 0.00008 0.00000 0.00299 0.00299 0.01088 D24 -3.12897 0.00000 0.00000 -0.00065 -0.00065 -3.12962 D25 -3.12152 0.00013 0.00000 0.00774 0.00773 -3.11378 D26 0.02481 0.00005 0.00000 0.00409 0.00409 0.02890 D27 2.61839 -0.00001 0.00000 -0.00503 -0.00503 2.61336 D28 0.54016 -0.00017 0.00000 -0.00679 -0.00679 0.53337 D29 -1.52785 -0.00003 0.00000 -0.00559 -0.00559 -1.53344 D30 -0.53566 -0.00006 0.00000 -0.00989 -0.00989 -0.54555 D31 -2.61389 -0.00022 0.00000 -0.01165 -0.01165 -2.62554 D32 1.60129 -0.00009 0.00000 -0.01045 -0.01045 1.59083 D33 -0.00783 -0.00005 0.00000 -0.00190 -0.00190 -0.00973 D34 3.14148 -0.00006 0.00000 -0.00241 -0.00241 3.13907 D35 3.12904 0.00002 0.00000 0.00173 0.00173 3.13077 D36 -0.00483 0.00002 0.00000 0.00122 0.00122 -0.00361 D37 1.03467 -0.00014 0.00000 -0.00479 -0.00480 1.02988 D38 -1.00430 -0.00001 0.00000 -0.00426 -0.00427 -1.00857 D39 -1.07654 -0.00007 0.00000 -0.00419 -0.00419 -1.08073 D40 -3.11552 0.00006 0.00000 -0.00366 -0.00366 -3.11917 D41 -3.09791 -0.00003 0.00000 -0.00284 -0.00284 -3.10076 D42 1.14630 0.00011 0.00000 -0.00231 -0.00231 1.14399 D43 -0.65260 -0.00001 0.00000 -0.00280 -0.00280 -0.65539 D44 1.30452 0.00019 0.00000 -0.00090 -0.00090 1.30361 D45 -0.05624 0.00021 0.00000 0.00859 0.00860 -0.04764 D46 -2.21036 0.00004 0.00000 0.00684 0.00684 -2.20352 D47 2.07476 0.00010 0.00000 0.00754 0.00754 2.08230 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036085 0.001800 NO RMS Displacement 0.006898 0.001200 NO Predicted change in Energy=-1.072682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820878 -1.069093 0.069218 2 6 0 -1.587469 -1.391988 0.635553 3 6 0 -0.535268 -0.461610 0.618821 4 6 0 -0.727709 0.797956 0.019716 5 6 0 -1.969054 1.107634 -0.556885 6 6 0 -3.012976 0.182126 -0.527891 7 1 0 0.956788 -0.277856 2.156832 8 1 0 -3.633413 -1.794071 0.086120 9 1 0 -1.438830 -2.370297 1.088834 10 6 0 0.788275 -0.805284 1.199446 11 1 0 -2.120988 2.076305 -1.031961 12 1 0 -3.973606 0.430517 -0.975164 13 1 0 0.290218 2.490235 -0.895639 14 8 0 1.701718 1.339456 -0.035486 15 16 0 2.091252 -0.285549 0.014460 16 8 0 1.826666 -0.971277 -1.245492 17 6 0 0.356572 1.835386 -0.001433 18 1 0 0.321792 2.461300 0.915724 19 1 0 0.890034 -1.882911 1.416441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395097 0.000000 3 C 2.427986 1.404639 0.000000 4 C 2.805295 2.431933 1.408002 0.000000 5 C 2.419866 2.795645 2.429106 1.403320 0.000000 6 C 1.399639 2.421468 2.805064 2.429313 1.395414 7 H 4.388046 3.166831 2.150691 2.926119 4.224263 8 H 1.089078 2.156254 3.414341 3.894371 3.406382 9 H 2.154717 1.088414 2.163428 3.418557 3.884010 10 C 3.791174 2.511246 1.485598 2.502069 3.787720 11 H 3.405286 3.885139 3.417690 2.163660 1.089543 12 H 2.160635 3.407284 3.893437 3.414769 2.156774 13 H 4.824799 4.576233 3.418831 2.176662 2.670327 14 O 5.125032 4.327798 2.945516 2.489656 3.714858 15 S 4.974532 3.891395 2.700900 3.020026 4.330529 16 O 4.830911 3.920669 3.051910 3.354962 4.382185 17 C 4.305482 3.821124 2.540922 1.500791 2.499337 18 H 4.801732 4.309479 3.060410 2.161250 3.041211 19 H 4.030904 2.643637 2.165128 3.428554 4.583859 6 7 8 9 10 6 C 0.000000 7 H 4.814389 0.000000 8 H 2.160394 5.258963 0.000000 9 H 3.406845 3.355282 2.480658 0.000000 10 C 4.290476 1.105968 4.665674 2.724243 0.000000 11 H 2.153519 5.018285 4.303178 4.973467 4.663319 12 H 1.088376 5.883875 2.488141 4.304618 5.378815 13 H 4.046442 4.174233 5.891859 5.527432 3.936736 14 O 4.879571 2.824337 6.188489 4.988928 2.638057 15 S 5.154223 2.424217 5.920520 4.238152 1.836319 16 O 5.026671 3.579572 5.680021 4.250859 2.661491 17 C 3.790023 3.079637 5.394497 4.701055 2.932852 18 H 4.289445 3.073524 5.868566 5.145298 3.311900 19 H 4.824758 1.768851 4.715848 2.401767 1.103957 11 12 13 14 15 11 H 0.000000 12 H 2.478717 0.000000 13 H 2.450272 4.735922 0.000000 14 O 4.018581 5.823957 2.014073 0.000000 15 S 4.941287 6.186648 3.431761 1.671787 0.000000 16 O 4.991726 5.973380 3.803306 2.611362 1.458667 17 C 2.694129 4.655346 1.110330 1.434059 2.740025 18 H 3.147836 5.113706 1.811869 2.016813 3.389462 19 H 5.544035 5.892939 4.982961 3.626372 2.441320 16 17 18 19 16 O 0.000000 17 C 3.403853 0.000000 18 H 4.326441 1.110926 0.000000 19 H 2.965509 4.015057 4.409738 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 2.829035 -0.912937 0.154418 2 6 0 1.613004 -1.422991 -0.301004 3 6 0 0.511657 -0.570628 -0.484093 4 6 0 0.637272 0.802228 -0.197811 5 6 0 1.861987 1.302257 0.270540 6 6 0 2.954756 0.451329 0.440706 7 1 0 -0.993881 -0.828900 -1.998070 8 1 0 3.679862 -1.578410 0.293449 9 1 0 1.516312 -2.486438 -0.511660 10 6 0 -0.793291 -1.108898 -0.947104 11 1 0 1.962575 2.361602 0.504578 12 1 0 3.902043 0.847020 0.802146 13 1 0 -0.468118 2.605822 0.315040 14 8 0 -1.817870 1.214047 -0.230504 15 16 0 -2.118306 -0.395835 0.105487 16 8 0 -1.812027 -0.753943 1.485944 17 6 0 -0.501933 1.757894 -0.400996 18 1 0 -0.504762 2.153523 -1.439084 19 1 0 -0.836879 -2.211214 -0.905645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9767035 0.7856721 0.6574122 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 344.4173012879 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Xyleneprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001480 0.000731 0.000227 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) = -0.772250180923E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-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 0.000002565 -0.000041246 -0.000033036 2 6 -0.000027456 0.000083006 0.000169925 3 6 0.000059701 0.000052775 -0.000009009 4 6 0.000050834 -0.000150724 0.000101791 5 6 -0.000023449 0.000087721 0.000164482 6 6 -0.000006371 0.000004412 -0.000017790 7 1 -0.000006922 0.000012691 0.000061894 8 1 -0.000001982 0.000008131 0.000021182 9 1 0.000020009 -0.000027987 -0.000050348 10 6 -0.000012062 0.000057329 -0.000310877 11 1 0.000028019 -0.000022296 -0.000076678 12 1 0.000002650 0.000002683 -0.000004036 13 1 -0.000031685 -0.000086723 -0.000048266 14 8 -0.000088638 0.000007599 0.000296322 15 16 -0.000024660 -0.000134044 0.000082998 16 8 -0.000010190 0.000130559 0.000042955 17 6 0.000099344 -0.000059452 -0.000288202 18 1 -0.000040204 0.000079751 0.000000392 19 1 0.000010495 -0.000004182 -0.000103699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310877 RMS 0.000093564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178463 RMS 0.000057126 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= -1.62D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 5.0454D-01 1.1268D-01 Trust test= 1.51D+00 RLast= 3.76D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00375 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05851 0.06597 0.07169 Eigenvalues --- 0.07738 0.09339 0.10252 0.12377 0.12478 Eigenvalues --- 0.15035 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21104 0.21694 0.22000 0.22644 0.23618 Eigenvalues --- 0.24407 0.24777 0.31304 0.32504 0.32656 Eigenvalues --- 0.33034 0.33246 0.34523 0.34875 0.34918 Eigenvalues --- 0.34999 0.35002 0.37595 0.39523 0.40649 Eigenvalues --- 0.41478 0.44349 0.45288 0.45804 0.46259 Eigenvalues --- 0.92109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.44636620D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08231 -1.08231 Iteration 1 RMS(Cart)= 0.01384030 RMS(Int)= 0.00010893 Iteration 2 RMS(Cart)= 0.00012939 RMS(Int)= 0.00002391 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63635 0.00000 -0.00002 -0.00004 -0.00005 2.63630 R2 2.64493 0.00002 -0.00012 -0.00003 -0.00014 2.64479 R3 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R4 2.65438 -0.00002 0.00013 -0.00004 0.00008 2.65447 R5 2.05680 0.00001 -0.00001 0.00004 0.00003 2.05684 R6 2.66074 -0.00015 0.00023 -0.00030 -0.00009 2.66065 R7 2.80737 -0.00015 0.00043 -0.00068 -0.00025 2.80712 R8 2.65189 -0.00002 0.00013 -0.00004 0.00008 2.65197 R9 2.83608 -0.00003 0.00006 -0.00010 -0.00005 2.83603 R10 2.63695 0.00001 -0.00007 -0.00002 -0.00008 2.63687 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 2.08998 0.00006 -0.00008 0.00038 0.00030 2.09027 R14 3.47014 -0.00018 0.00055 -0.00172 -0.00116 3.46898 R15 2.08618 -0.00002 -0.00003 -0.00009 -0.00012 2.08605 R16 2.09822 -0.00001 -0.00066 0.00002 -0.00064 2.09758 R17 3.15922 -0.00002 -0.00038 -0.00041 -0.00078 3.15844 R18 2.70998 -0.00007 -0.00081 -0.00048 -0.00129 2.70869 R19 2.75648 -0.00010 -0.00011 -0.00020 -0.00032 2.75616 R20 2.09935 0.00005 -0.00077 0.00040 -0.00037 2.09897 A1 2.09605 -0.00002 -0.00010 -0.00020 -0.00030 2.09575 A2 2.09351 0.00001 0.00005 0.00005 0.00010 2.09362 A3 2.09360 0.00001 0.00005 0.00015 0.00020 2.09380 A4 2.09917 -0.00001 0.00033 0.00034 0.00066 2.09983 A5 2.09190 0.00000 -0.00016 -0.00017 -0.00033 2.09157 A6 2.09211 0.00000 -0.00015 -0.00018 -0.00033 2.09177 A7 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08846 A8 2.10539 -0.00001 -0.00068 -0.00153 -0.00217 2.10323 A9 2.08865 -0.00002 0.00108 0.00168 0.00268 2.09133 A10 2.08650 0.00002 -0.00018 -0.00009 -0.00025 2.08624 A11 2.12425 0.00003 0.00076 0.00185 0.00253 2.12678 A12 2.07231 -0.00005 -0.00066 -0.00175 -0.00236 2.06995 A13 2.10233 -0.00001 0.00031 0.00028 0.00057 2.10290 A14 2.09290 0.00000 -0.00012 -0.00019 -0.00031 2.09259 A15 2.08795 0.00001 -0.00017 -0.00009 -0.00026 2.08769 A16 2.09336 -0.00002 -0.00012 -0.00016 -0.00028 2.09308 A17 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A18 2.09485 0.00000 0.00005 0.00002 0.00007 2.09492 A19 1.94309 -0.00004 -0.00122 -0.00053 -0.00174 1.94135 A20 1.89070 0.00015 0.00315 0.00352 0.00662 1.89731 A21 1.96575 -0.00005 -0.00013 -0.00122 -0.00134 1.96441 A22 1.89180 -0.00007 -0.00177 -0.00066 -0.00243 1.88938 A23 1.85597 0.00005 -0.00056 0.00021 -0.00036 1.85560 A24 1.91529 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A25 2.15795 -0.00002 0.00048 0.00031 0.00069 2.15864 A26 1.70022 -0.00002 0.00061 0.00036 0.00090 1.70111 A27 1.87092 0.00005 0.00190 0.00050 0.00240 1.87332 A28 1.97021 -0.00011 -0.00128 -0.00199 -0.00327 1.96695 A29 1.95612 -0.00003 0.00053 -0.00083 -0.00028 1.95584 A30 2.02524 0.00004 0.00190 0.00148 0.00328 2.02852 A31 1.93394 -0.00006 -0.00098 -0.00101 -0.00198 1.93196 A32 1.81408 0.00006 0.00007 0.00063 0.00074 1.81482 A33 1.90786 0.00002 -0.00021 -0.00002 -0.00024 1.90763 A34 1.81709 -0.00004 -0.00143 -0.00016 -0.00156 1.81553 D1 0.00804 0.00000 0.00267 -0.00100 0.00167 0.00971 D2 -3.12947 0.00004 -0.00075 0.00320 0.00246 -3.12701 D3 -3.14040 -0.00001 0.00225 -0.00104 0.00121 -3.13919 D4 0.00527 0.00003 -0.00116 0.00317 0.00201 0.00728 D5 0.00023 -0.00001 -0.00090 -0.00055 -0.00145 -0.00122 D6 3.13461 -0.00002 -0.00036 -0.00107 -0.00143 3.13319 D7 -3.13451 0.00000 -0.00049 -0.00051 -0.00100 -3.13551 D8 -0.00013 -0.00001 0.00006 -0.00103 -0.00097 -0.00111 D9 -0.00682 0.00001 -0.00147 0.00205 0.00057 -0.00625 D10 -3.12377 0.00004 -0.00672 0.00196 -0.00475 -3.12852 D11 3.13069 -0.00003 0.00194 -0.00216 -0.00022 3.13047 D12 0.01374 0.00000 -0.00330 -0.00225 -0.00554 0.00820 D13 -0.00260 -0.00002 -0.00146 -0.00154 -0.00300 -0.00560 D14 3.12154 -0.00001 -0.00677 -0.00115 -0.00792 3.11362 D15 3.11459 -0.00004 0.00370 -0.00150 0.00221 3.11680 D16 -0.04446 -0.00003 -0.00160 -0.00111 -0.00270 -0.04716 D17 -1.86754 0.00005 0.01174 0.01018 0.02191 -1.84563 D18 2.33712 0.00008 0.01265 0.00908 0.02175 2.35887 D19 0.21533 0.00005 0.01008 0.00925 0.01933 0.23466 D20 1.29870 0.00008 0.00651 0.01011 0.01662 1.31532 D21 -0.77983 0.00010 0.00743 0.00901 0.01647 -0.76337 D22 -2.90162 0.00007 0.00485 0.00918 0.01405 -2.88758 D23 0.01088 0.00001 0.00324 0.00000 0.00324 0.01412 D24 -3.12962 0.00005 -0.00071 0.00449 0.00379 -3.12584 D25 -3.11378 0.00000 0.00837 -0.00041 0.00795 -3.10583 D26 0.02890 0.00004 0.00443 0.00408 0.00850 0.03740 D27 2.61336 -0.00005 -0.00545 -0.01213 -0.01760 2.59576 D28 0.53337 -0.00014 -0.00735 -0.01342 -0.02079 0.51258 D29 -1.53344 -0.00008 -0.00605 -0.01347 -0.01952 -1.55296 D30 -0.54555 -0.00003 -0.01070 -0.01173 -0.02245 -0.56800 D31 -2.62554 -0.00013 -0.01261 -0.01302 -0.02564 -2.65118 D32 1.59083 -0.00007 -0.01131 -0.01307 -0.02437 1.56646 D33 -0.00973 0.00000 -0.00206 0.00105 -0.00102 -0.01075 D34 3.13907 0.00001 -0.00261 0.00157 -0.00104 3.13803 D35 3.13077 -0.00004 0.00187 -0.00343 -0.00156 3.12921 D36 -0.00361 -0.00003 0.00132 -0.00291 -0.00158 -0.00519 D37 1.02988 -0.00007 -0.00519 -0.00489 -0.01010 1.01977 D38 -1.00857 0.00004 -0.00462 -0.00302 -0.00764 -1.01621 D39 -1.08073 -0.00007 -0.00453 -0.00593 -0.01046 -1.09119 D40 -3.11917 0.00005 -0.00396 -0.00406 -0.00800 -3.12717 D41 -3.10076 -0.00006 -0.00308 -0.00503 -0.00812 -3.10888 D42 1.14399 0.00006 -0.00250 -0.00316 -0.00566 1.13833 D43 -0.65539 0.00000 -0.00303 -0.00872 -0.01171 -0.66711 D44 1.30361 0.00001 -0.00098 -0.00859 -0.00957 1.29405 D45 -0.04764 0.00015 0.00930 0.01793 0.02724 -0.02040 D46 -2.20352 0.00012 0.00740 0.01759 0.02500 -2.17852 D47 2.08230 0.00008 0.00816 0.01742 0.02557 2.10787 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058138 0.001800 NO RMS Displacement 0.013835 0.001200 NO Predicted change in Energy=-1.620288D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.825927 -1.065497 0.077468 2 6 0 -1.590317 -1.391404 0.637168 3 6 0 -0.534713 -0.464977 0.613305 4 6 0 -0.726515 0.794546 0.014010 5 6 0 -1.969312 1.106145 -0.558522 6 6 0 -3.016502 0.184660 -0.522174 7 1 0 0.949655 -0.299319 2.159069 8 1 0 -3.641033 -1.787350 0.101180 9 1 0 -1.442264 -2.369837 1.090415 10 6 0 0.787721 -0.813527 1.193211 11 1 0 -2.119660 2.073483 -1.036865 12 1 0 -3.978302 0.435380 -0.965603 13 1 0 0.298353 2.476465 -0.911492 14 8 0 1.703117 1.346034 -0.014708 15 16 0 2.101276 -0.276646 0.028674 16 8 0 1.857432 -0.950124 -1.241833 17 6 0 0.355483 1.834300 -0.007919 18 1 0 0.305021 2.472474 0.899773 19 1 0 0.889610 -1.893827 1.396057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395068 0.000000 3 C 2.428458 1.404683 0.000000 4 C 2.805587 2.431637 1.407956 0.000000 5 C 2.419567 2.794829 2.428925 1.403364 0.000000 6 C 1.399564 2.421169 2.805462 2.429711 1.395372 7 H 4.378940 3.155992 2.149460 2.933831 4.228593 8 H 1.089051 2.156268 3.414698 3.894638 3.406197 9 H 2.154504 1.088431 2.163278 3.418225 3.883198 10 C 3.790359 2.509619 1.485466 2.503862 3.788792 11 H 3.404959 3.884332 3.417440 2.163532 1.089568 12 H 2.160693 3.407123 3.893828 3.415079 2.156776 13 H 4.825419 4.574477 3.416297 2.176180 2.672951 14 O 5.131883 4.331884 2.946531 2.491601 3.720217 15 S 4.990191 3.903948 2.706604 3.023917 4.338963 16 O 4.867003 3.951246 3.065821 3.361220 4.397627 17 C 4.305518 3.821969 2.542645 1.500763 2.497608 18 H 4.795442 4.311708 3.068524 2.159649 3.027551 19 H 4.028650 2.641661 2.164026 3.427720 4.581882 6 7 8 9 10 6 C 0.000000 7 H 4.811829 0.000000 8 H 2.160424 5.246290 0.000000 9 H 3.406482 3.339213 2.480415 0.000000 10 C 4.290808 1.106126 4.664196 2.721305 0.000000 11 H 2.153343 5.026418 4.302994 4.972653 4.664862 12 H 1.088370 5.881166 2.488434 4.304409 5.379147 13 H 4.048729 4.190169 5.892740 5.524855 3.936154 14 O 4.886831 2.828462 6.196085 4.992235 2.638318 15 S 5.167968 2.421844 5.938148 4.250344 1.835706 16 O 5.055776 3.579628 5.721690 4.282868 2.663152 17 C 3.788938 3.098582 5.394478 4.702446 2.939478 18 H 4.276510 3.111947 5.861330 5.151439 3.334203 19 H 4.822595 1.768685 4.713254 2.399508 1.103891 11 12 13 14 15 11 H 0.000000 12 H 2.478510 0.000000 13 H 2.454568 4.739065 0.000000 14 O 4.023383 5.831982 2.013817 0.000000 15 S 4.947199 6.201358 3.422581 1.671377 0.000000 16 O 5.000147 6.004308 3.779069 2.608063 1.458500 17 C 2.691147 4.653583 1.109993 1.433376 2.739566 18 H 3.128712 5.096689 1.811281 2.014898 3.397500 19 H 5.542054 5.890603 4.977331 3.626121 2.439908 16 17 18 19 16 O 0.000000 17 C 3.395793 0.000000 18 H 4.325579 1.110729 0.000000 19 H 2.964071 4.019374 4.433128 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 2.838417 -0.910101 0.152962 2 6 0 1.620551 -1.424811 -0.292113 3 6 0 0.515305 -0.576532 -0.470969 4 6 0 0.639365 0.797797 -0.191383 5 6 0 1.865250 1.302066 0.269430 6 6 0 2.961772 0.455162 0.435131 7 1 0 -0.982134 -0.862488 -1.986254 8 1 0 3.692194 -1.572673 0.287478 9 1 0 1.525170 -2.489448 -0.497372 10 6 0 -0.788075 -1.122606 -0.928807 11 1 0 1.963639 2.362042 0.501659 12 1 0 3.909955 0.854783 0.789817 13 1 0 -0.473482 2.595071 0.325471 14 8 0 -1.816976 1.210924 -0.252991 15 16 0 -2.124714 -0.394135 0.097129 16 8 0 -1.838822 -0.731836 1.486894 17 6 0 -0.498528 1.754122 -0.398586 18 1 0 -0.487159 2.159548 -1.432616 19 1 0 -0.830714 -2.223966 -0.867461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9852293 0.7816896 0.6542904 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 344.2778608499 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Xyleneprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003194 0.001194 0.000247 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) = -0.772482380434E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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 0.000034430 -0.000079373 -0.000081932 2 6 -0.000043558 -0.000062651 0.000017142 3 6 0.000015376 0.000243902 -0.000054820 4 6 0.000108656 -0.000338474 0.000338105 5 6 -0.000060889 0.000117137 0.000029714 6 6 0.000019708 0.000000458 -0.000065799 7 1 -0.000031221 0.000032274 0.000137220 8 1 -0.000006233 0.000006017 0.000021802 9 1 -0.000009655 -0.000020213 0.000010055 10 6 0.000189838 0.000197719 -0.000252536 11 1 -0.000008449 0.000018631 -0.000010684 12 1 -0.000000863 0.000004917 0.000004371 13 1 -0.000128268 0.000020419 -0.000265362 14 8 0.000059974 0.000057902 0.000518200 15 16 -0.000103107 -0.000116937 0.000013256 16 8 -0.000153013 -0.000113048 -0.000054341 17 6 0.000064822 -0.000062158 -0.000391769 18 1 0.000010987 0.000234471 0.000174421 19 1 0.000041464 -0.000140993 -0.000087043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518200 RMS 0.000145751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307648 RMS 0.000085263 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= -2.32D-05 DEPred=-1.62D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 5.0454D-01 2.6963D-01 Trust test= 1.43D+00 RLast= 8.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 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 --- 0.07858 0.09400 0.10323 0.12366 0.12503 Eigenvalues --- 0.15785 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21218 0.21715 0.22000 0.22643 0.23690 Eigenvalues --- 0.24557 0.25805 0.31352 0.32510 0.32913 Eigenvalues --- 0.33112 0.33421 0.34853 0.34916 0.34987 Eigenvalues --- 0.35000 0.35607 0.38691 0.39695 0.40804 Eigenvalues --- 0.41478 0.44520 0.45348 0.45805 0.46263 Eigenvalues --- 0.92348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.47074215D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78760 -0.76248 -0.02513 Iteration 1 RMS(Cart)= 0.01694331 RMS(Int)= 0.00019089 Iteration 2 RMS(Cart)= 0.00022080 RMS(Int)= 0.00006091 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63630 0.00000 -0.00004 -0.00005 -0.00007 2.63622 R2 2.64479 0.00004 -0.00011 -0.00001 -0.00010 2.64470 R3 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05794 R4 2.65447 0.00009 0.00007 0.00049 0.00055 2.65502 R5 2.05684 0.00002 0.00003 0.00008 0.00010 2.05694 R6 2.66065 -0.00018 -0.00006 -0.00009 -0.00019 2.66046 R7 2.80712 -0.00006 -0.00019 0.00036 0.00019 2.80731 R8 2.65197 0.00008 0.00007 0.00044 0.00050 2.65247 R9 2.83603 0.00008 -0.00004 0.00073 0.00065 2.83668 R10 2.63687 0.00001 -0.00006 -0.00005 -0.00010 2.63677 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 2.09027 0.00013 0.00023 0.00048 0.00071 2.09098 R14 3.46898 -0.00031 -0.00090 -0.00149 -0.00235 3.46663 R15 2.08605 0.00013 -0.00010 0.00060 0.00050 2.08656 R16 2.09758 0.00023 -0.00052 0.00056 0.00004 2.09762 R17 3.15844 0.00013 -0.00062 0.00002 -0.00059 3.15786 R18 2.70869 0.00007 -0.00104 -0.00040 -0.00146 2.70723 R19 2.75616 0.00013 -0.00025 0.00016 -0.00009 2.75608 R20 2.09897 0.00028 -0.00031 0.00058 0.00026 2.09924 A1 2.09575 -0.00001 -0.00024 -0.00013 -0.00036 2.09539 A2 2.09362 0.00000 0.00008 0.00005 0.00013 2.09375 A3 2.09380 0.00001 0.00015 0.00008 0.00023 2.09403 A4 2.09983 -0.00002 0.00053 0.00027 0.00076 2.10060 A5 2.09157 0.00000 -0.00026 -0.00026 -0.00051 2.09106 A6 2.09177 0.00002 -0.00027 0.00000 -0.00025 2.09152 A7 2.08846 0.00003 -0.00034 -0.00016 -0.00049 2.08798 A8 2.10323 -0.00005 -0.00172 -0.00112 -0.00272 2.10051 A9 2.09133 0.00002 0.00214 0.00128 0.00326 2.09460 A10 2.08624 0.00002 -0.00020 -0.00021 -0.00038 2.08587 A11 2.12678 0.00016 0.00201 0.00213 0.00394 2.13072 A12 2.06995 -0.00017 -0.00187 -0.00190 -0.00362 2.06633 A13 2.10290 -0.00002 0.00045 0.00027 0.00068 2.10359 A14 2.09259 0.00001 -0.00025 -0.00004 -0.00027 2.09233 A15 2.08769 0.00000 -0.00021 -0.00023 -0.00042 2.08727 A16 2.09308 0.00000 -0.00023 -0.00005 -0.00028 2.09280 A17 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A18 2.09492 0.00000 0.00006 0.00000 0.00006 2.09498 A19 1.94135 0.00001 -0.00140 -0.00030 -0.00169 1.93966 A20 1.89731 -0.00007 0.00528 0.00139 0.00658 1.90390 A21 1.96441 0.00001 -0.00106 -0.00062 -0.00164 1.96277 A22 1.88938 0.00009 -0.00195 0.00039 -0.00156 1.88782 A23 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85548 A24 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A25 2.15864 -0.00008 0.00055 -0.00060 -0.00035 2.15829 A26 1.70111 0.00012 0.00072 -0.00005 0.00051 1.70162 A27 1.87332 -0.00019 0.00194 -0.00009 0.00186 1.87518 A28 1.96695 0.00002 -0.00260 -0.00071 -0.00329 1.96365 A29 1.95584 -0.00010 -0.00021 -0.00094 -0.00109 1.95476 A30 2.02852 -0.00015 0.00263 0.00084 0.00318 2.03170 A31 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A32 1.81482 0.00016 0.00058 0.00126 0.00195 1.81676 A33 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90758 A34 1.81553 0.00001 -0.00126 -0.00132 -0.00250 1.81303 D1 0.00971 -0.00003 0.00138 0.00089 0.00227 0.01198 D2 -3.12701 0.00000 0.00192 -0.00104 0.00089 -3.12612 D3 -3.13919 0.00000 0.00101 0.00201 0.00302 -3.13617 D4 0.00728 0.00002 0.00155 0.00008 0.00164 0.00892 D5 -0.00122 0.00001 -0.00116 -0.00010 -0.00126 -0.00248 D6 3.13319 0.00001 -0.00113 0.00069 -0.00045 3.13273 D7 -3.13551 -0.00001 -0.00080 -0.00122 -0.00201 -3.13751 D8 -0.00111 -0.00001 -0.00077 -0.00043 -0.00120 -0.00230 D9 -0.00625 0.00001 0.00041 -0.00074 -0.00033 -0.00658 D10 -3.12852 0.00007 -0.00390 -0.00034 -0.00422 -3.13274 D11 3.13047 -0.00001 -0.00013 0.00118 0.00105 3.13152 D12 0.00820 0.00004 -0.00444 0.00159 -0.00284 0.00536 D13 -0.00560 0.00001 -0.00240 -0.00018 -0.00258 -0.00818 D14 3.11362 0.00008 -0.00639 0.00092 -0.00546 3.10816 D15 3.11680 -0.00004 0.00183 -0.00061 0.00123 3.11803 D16 -0.04716 0.00002 -0.00217 0.00049 -0.00166 -0.04882 D17 -1.84563 0.00000 0.01753 0.00717 0.02469 -1.82093 D18 2.35887 -0.00008 0.01743 0.00600 0.02347 2.38234 D19 0.23466 0.00004 0.01546 0.00678 0.02226 0.25692 D20 1.31532 0.00005 0.01324 0.00759 0.02084 1.33616 D21 -0.76337 -0.00003 0.01314 0.00642 0.01961 -0.74375 D22 -2.88758 0.00009 0.01118 0.00720 0.01840 -2.86918 D23 0.01412 -0.00003 0.00263 0.00097 0.00361 0.01773 D24 -3.12584 0.00001 0.00297 -0.00063 0.00234 -3.12350 D25 -3.10583 -0.00010 0.00646 -0.00014 0.00629 -3.09954 D26 0.03740 -0.00005 0.00679 -0.00175 0.00502 0.04242 D27 2.59576 -0.00007 -0.01399 -0.01301 -0.02705 2.56872 D28 0.51258 -0.00009 -0.01654 -0.01457 -0.03116 0.48142 D29 -1.55296 -0.00006 -0.01551 -0.01344 -0.02894 -1.58190 D30 -0.56800 -0.00001 -0.01793 -0.01189 -0.02986 -0.59786 D31 -2.65118 -0.00002 -0.02049 -0.01346 -0.03397 -2.68515 D32 1.56646 0.00000 -0.01946 -0.01232 -0.03175 1.53471 D33 -0.01075 0.00002 -0.00085 -0.00084 -0.00169 -0.01244 D34 3.13803 0.00002 -0.00088 -0.00162 -0.00250 3.13553 D35 3.12921 -0.00002 -0.00119 0.00077 -0.00043 3.12878 D36 -0.00519 -0.00002 -0.00122 -0.00002 -0.00124 -0.00643 D37 1.01977 0.00004 -0.00808 -0.00138 -0.00952 1.01025 D38 -1.01621 0.00003 -0.00613 -0.00055 -0.00670 -1.02291 D39 -1.09119 0.00001 -0.00835 -0.00206 -0.01041 -1.10161 D40 -3.12717 0.00000 -0.00639 -0.00123 -0.00760 -3.13477 D41 -3.10888 -0.00003 -0.00647 -0.00192 -0.00843 -3.11731 D42 1.13833 -0.00004 -0.00452 -0.00110 -0.00561 1.13272 D43 -0.66711 -0.00007 -0.00930 -0.01266 -0.02190 -0.68900 D44 1.29405 -0.00022 -0.00756 -0.01301 -0.02058 1.27347 D45 -0.02040 0.00009 0.02167 0.02061 0.04229 0.02189 D46 -2.17852 0.00019 0.01986 0.02033 0.04019 -2.13833 D47 2.10787 0.00011 0.02033 0.02017 0.04046 2.14833 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056152 0.001800 NO RMS Displacement 0.016930 0.001200 NO Predicted change in Energy=-1.451404D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.830885 -1.062002 0.085748 2 6 0 -1.593055 -1.391344 0.638390 3 6 0 -0.533942 -0.468671 0.608301 4 6 0 -0.724899 0.790937 0.009155 5 6 0 -1.969263 1.104613 -0.559471 6 6 0 -3.019866 0.187423 -0.515804 7 1 0 0.942077 -0.326581 2.163221 8 1 0 -3.648931 -1.780178 0.117095 9 1 0 -1.446237 -2.369670 1.092399 10 6 0 0.787501 -0.823654 1.186814 11 1 0 -2.118485 2.071256 -1.039707 12 1 0 -3.983116 0.441214 -0.954283 13 1 0 0.310018 2.456023 -0.934362 14 8 0 1.704379 1.354116 0.014564 15 16 0 2.111173 -0.266386 0.045503 16 8 0 1.887146 -0.922876 -1.237430 17 6 0 0.354736 1.833558 -0.016393 18 1 0 0.284859 2.490720 0.876515 19 1 0 0.889916 -1.907520 1.370960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395028 0.000000 3 C 2.429208 1.404974 0.000000 4 C 2.806140 2.431456 1.407853 0.000000 5 C 2.419280 2.793958 2.428798 1.403627 0.000000 6 C 1.399514 2.420838 2.806045 2.430367 1.395317 7 H 4.369437 3.144157 2.148627 2.944088 4.235241 8 H 1.089017 2.156285 3.415332 3.895156 3.406030 9 H 2.154204 1.088486 2.163430 3.418067 3.882379 10 C 3.789707 2.508005 1.485565 2.506220 3.790445 11 H 3.404624 3.883514 3.417299 2.163657 1.089630 12 H 2.160776 3.406944 3.894401 3.415625 2.156752 13 H 4.825183 4.571374 3.412610 2.175727 2.676187 14 O 5.139194 4.335871 2.947059 2.493711 3.726582 15 S 5.005853 3.916421 2.711880 3.026972 4.346906 16 O 4.902038 3.981201 3.078099 3.363616 4.409335 17 C 4.306144 3.823953 2.545633 1.501107 2.495449 18 H 4.791138 4.318991 3.082266 2.158978 3.010716 19 H 4.026293 2.639743 2.163171 3.426925 4.579784 6 7 8 9 10 6 C 0.000000 7 H 4.810236 0.000000 8 H 2.160495 5.232297 0.000000 9 H 3.406075 3.320379 2.480036 0.000000 10 C 4.291530 1.106501 4.662742 2.718210 0.000000 11 H 2.153088 5.037401 4.302790 4.971882 4.667190 12 H 1.088358 5.879274 2.488797 4.304152 5.379867 13 H 4.050909 4.211579 5.892727 5.520824 3.934928 14 O 4.894993 2.832415 6.204212 4.995467 2.637711 15 S 5.181560 2.419739 5.956131 4.263210 1.834461 16 O 5.082546 3.579546 5.763494 4.316569 2.663837 17 C 3.787758 3.124402 5.395021 4.705321 2.948859 18 H 4.262034 3.166186 5.855936 5.163979 3.366602 19 H 4.820276 1.769114 4.710577 2.397664 1.104158 11 12 13 14 15 11 H 0.000000 12 H 2.478141 0.000000 13 H 2.461051 4.742452 0.000000 14 O 4.029897 5.841203 2.014671 0.000000 15 S 4.953005 6.216158 3.408196 1.671067 0.000000 16 O 5.004898 6.033315 3.741141 2.604916 1.458453 17 C 2.687098 4.651367 1.110013 1.432606 2.738369 18 H 3.102244 5.076209 1.811384 2.012427 3.409932 19 H 5.540077 5.888102 4.969034 3.625111 2.437545 16 17 18 19 16 O 0.000000 17 C 3.381884 0.000000 18 H 4.323045 1.110868 0.000000 19 H 2.961029 4.025771 4.467111 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 2.848377 -0.906083 0.151103 2 6 0 1.628661 -1.426588 -0.281875 3 6 0 0.518794 -0.583094 -0.456983 4 6 0 0.640509 0.792917 -0.185263 5 6 0 1.867721 1.302496 0.266899 6 6 0 2.968713 0.460545 0.427665 7 1 0 -0.970525 -0.903981 -1.972093 8 1 0 3.705900 -1.564902 0.279830 9 1 0 1.535675 -2.492481 -0.481945 10 6 0 -0.783062 -1.139256 -0.907270 11 1 0 1.963902 2.363590 0.495198 12 1 0 3.918050 0.865224 0.773377 13 1 0 -0.483085 2.579059 0.344851 14 8 0 -1.816939 1.205448 -0.281986 15 16 0 -2.130766 -0.393400 0.089044 16 8 0 -1.863370 -0.704664 1.488579 17 6 0 -0.496712 1.750351 -0.393516 18 1 0 -0.468814 2.173137 -1.420406 19 1 0 -0.824376 -2.239247 -0.820802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9944696 0.7778772 0.6512697 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 344.1469478192 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Xyleneprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003844 0.001095 0.000055 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) = -0.772713166211E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-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 0.000111488 -0.000103848 -0.000060439 2 6 -0.000049475 -0.000031342 0.000018605 3 6 -0.000020334 0.000324594 -0.000177373 4 6 0.000191208 -0.000410127 0.000451296 5 6 -0.000102613 0.000141962 0.000083467 6 6 0.000086373 0.000041323 -0.000101316 7 1 -0.000069353 0.000004543 0.000093564 8 1 0.000005865 -0.000012932 -0.000024200 9 1 0.000002302 -0.000004674 0.000002255 10 6 0.000200038 0.000212967 -0.000076049 11 1 -0.000007110 0.000017077 0.000017348 12 1 0.000004410 -0.000008849 -0.000019643 13 1 -0.000193822 0.000016882 -0.000332450 14 8 0.000167074 0.000135454 0.000737276 15 16 -0.000046469 -0.000051207 -0.000112155 16 8 -0.000238506 -0.000332267 -0.000193829 17 6 -0.000100049 -0.000078561 -0.000460556 18 1 0.000041724 0.000283971 0.000194731 19 1 0.000017250 -0.000144965 -0.000040533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737276 RMS 0.000190662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370743 RMS 0.000127083 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 3.6856D-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 --- 0.02830 0.04626 0.06248 0.06695 0.07178 Eigenvalues --- 0.08401 0.09522 0.10395 0.12366 0.12514 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16921 Eigenvalues --- 0.21483 0.21772 0.22000 0.22667 0.23687 Eigenvalues --- 0.24561 0.26312 0.31414 0.32514 0.32947 Eigenvalues --- 0.33125 0.33422 0.34862 0.34916 0.34995 Eigenvalues --- 0.35000 0.35603 0.39244 0.40256 0.41470 Eigenvalues --- 0.41956 0.44720 0.45346 0.45805 0.46629 Eigenvalues --- 0.93409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15278243D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92820 -0.25516 -0.95129 0.27826 Iteration 1 RMS(Cart)= 0.03152529 RMS(Int)= 0.00071908 Iteration 2 RMS(Cart)= 0.00082042 RMS(Int)= 0.00025864 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63622 -0.00008 -0.00010 -0.00027 -0.00031 2.63592 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05794 0.00000 -0.00008 -0.00004 -0.00012 2.05782 R4 2.65502 0.00002 0.00053 0.00031 0.00080 2.65582 R5 2.05694 0.00001 0.00012 0.00001 0.00013 2.05707 R6 2.66046 -0.00027 -0.00030 -0.00039 -0.00086 2.65960 R7 2.80731 -0.00009 -0.00011 0.00040 0.00041 2.80772 R8 2.65247 0.00005 0.00048 0.00043 0.00085 2.65332 R9 2.83668 -0.00002 0.00055 0.00043 0.00081 2.83749 R10 2.63677 -0.00006 -0.00013 -0.00029 -0.00038 2.63639 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 2.09098 0.00007 0.00088 0.00023 0.00111 2.09209 R14 3.46663 -0.00025 -0.00310 -0.00110 -0.00403 3.46260 R15 2.08656 0.00014 0.00039 0.00066 0.00106 2.08761 R16 2.09762 0.00029 -0.00023 0.00038 0.00016 2.09778 R17 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15721 R18 2.70723 0.00020 -0.00201 -0.00049 -0.00263 2.70460 R19 2.75608 0.00036 -0.00027 0.00045 0.00018 2.75626 R20 2.09924 0.00032 0.00019 0.00029 0.00048 2.09972 A1 2.09539 -0.00002 -0.00051 -0.00018 -0.00065 2.09473 A2 2.09375 0.00001 0.00018 0.00010 0.00026 2.09400 A3 2.09403 0.00001 0.00034 0.00008 0.00040 2.09443 A4 2.10060 -0.00002 0.00107 0.00035 0.00130 2.10190 A5 2.09106 0.00001 -0.00065 -0.00019 -0.00078 2.09028 A6 2.09152 0.00001 -0.00042 -0.00016 -0.00052 2.09100 A7 2.08798 0.00005 -0.00066 -0.00015 -0.00076 2.08721 A8 2.10051 -0.00012 -0.00381 -0.00160 -0.00491 2.09560 A9 2.09460 0.00007 0.00456 0.00176 0.00574 2.10034 A10 2.08587 0.00002 -0.00047 -0.00025 -0.00056 2.08531 A11 2.13072 0.00024 0.00516 0.00293 0.00725 2.13797 A12 2.06633 -0.00026 -0.00477 -0.00265 -0.00677 2.05956 A13 2.10359 -0.00003 0.00094 0.00034 0.00112 2.10471 A14 2.09233 0.00001 -0.00042 -0.00012 -0.00046 2.09186 A15 2.08727 0.00001 -0.00052 -0.00022 -0.00066 2.08662 A16 2.09280 -0.00001 -0.00042 -0.00011 -0.00052 2.09228 A17 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A18 2.09498 0.00000 0.00009 0.00005 0.00013 2.09511 A19 1.93966 0.00003 -0.00243 -0.00087 -0.00329 1.93637 A20 1.90390 -0.00021 0.00975 0.00154 0.01098 1.91488 A21 1.96277 0.00004 -0.00239 -0.00068 -0.00292 1.95986 A22 1.88782 0.00021 -0.00263 0.00046 -0.00216 1.88565 A23 1.85548 -0.00001 -0.00022 -0.00006 -0.00033 1.85514 A24 1.91243 -0.00004 -0.00249 -0.00040 -0.00271 1.90972 A25 2.15829 -0.00015 0.00001 -0.00137 -0.00268 2.15560 A26 1.70162 0.00014 0.00092 -0.00079 -0.00054 1.70108 A27 1.87518 -0.00033 0.00285 0.00010 0.00300 1.87818 A28 1.96365 0.00014 -0.00493 -0.00029 -0.00512 1.95853 A29 1.95476 -0.00017 -0.00133 -0.00147 -0.00256 1.95220 A30 2.03170 -0.00023 0.00468 0.00123 0.00466 2.03636 A31 1.93047 0.00016 -0.00246 0.00021 -0.00195 1.92852 A32 1.81676 0.00021 0.00228 0.00208 0.00483 1.82159 A33 1.90758 0.00002 -0.00014 0.00022 -0.00001 1.90758 A34 1.81303 0.00003 -0.00301 -0.00225 -0.00494 1.80809 D1 0.01198 -0.00008 0.00255 -0.00013 0.00244 0.01442 D2 -3.12612 0.00000 0.00268 -0.00095 0.00175 -3.12437 D3 -3.13617 -0.00006 0.00304 -0.00008 0.00297 -3.13320 D4 0.00892 0.00001 0.00317 -0.00090 0.00227 0.01119 D5 -0.00248 0.00002 -0.00192 -0.00007 -0.00199 -0.00447 D6 3.13273 0.00001 -0.00129 0.00012 -0.00119 3.13154 D7 -3.13751 0.00000 -0.00241 -0.00012 -0.00251 -3.14002 D8 -0.00230 0.00000 -0.00178 0.00007 -0.00171 -0.00402 D9 -0.00658 0.00005 0.00045 0.00014 0.00057 -0.00602 D10 -3.13274 0.00011 -0.00539 -0.00060 -0.00594 -3.13868 D11 3.13152 -0.00002 0.00032 0.00096 0.00126 3.13278 D12 0.00536 0.00003 -0.00552 0.00022 -0.00524 0.00012 D13 -0.00818 0.00004 -0.00404 0.00005 -0.00399 -0.01217 D14 3.10816 0.00012 -0.00866 0.00125 -0.00735 3.10081 D15 3.11803 -0.00002 0.00167 0.00076 0.00244 3.12047 D16 -0.04882 0.00006 -0.00295 0.00196 -0.00092 -0.04973 D17 -1.82093 -0.00004 0.03465 0.00989 0.04451 -1.77642 D18 2.38234 -0.00019 0.03317 0.00888 0.04222 2.42456 D19 0.25692 -0.00001 0.03108 0.00877 0.03990 0.29682 D20 1.33616 0.00002 0.02885 0.00917 0.03802 1.37417 D21 -0.74375 -0.00013 0.02738 0.00816 0.03572 -0.70803 D22 -2.86918 0.00005 0.02528 0.00804 0.03340 -2.83578 D23 0.01773 -0.00009 0.00470 -0.00025 0.00447 0.02220 D24 -3.12350 0.00000 0.00490 -0.00099 0.00394 -3.11955 D25 -3.09954 -0.00018 0.00904 -0.00148 0.00749 -3.09206 D26 0.04242 -0.00009 0.00924 -0.00222 0.00695 0.04937 D27 2.56872 -0.00007 -0.03555 -0.01958 -0.05537 2.51334 D28 0.48142 -0.00004 -0.04102 -0.02212 -0.06331 0.41812 D29 -1.58190 -0.00005 -0.03844 -0.02017 -0.05854 -1.64044 D30 -0.59786 0.00002 -0.04007 -0.01837 -0.05860 -0.65646 D31 -2.68515 0.00004 -0.04555 -0.02090 -0.06654 -2.75169 D32 1.53471 0.00004 -0.04296 -0.01895 -0.06177 1.47294 D33 -0.01244 0.00007 -0.00173 0.00026 -0.00149 -0.01393 D34 3.13553 0.00007 -0.00235 0.00007 -0.00228 3.13325 D35 3.12878 -0.00003 -0.00193 0.00100 -0.00096 3.12783 D36 -0.00643 -0.00002 -0.00255 0.00081 -0.00175 -0.00818 D37 1.01025 0.00012 -0.01430 -0.00119 -0.01571 0.99454 D38 -1.02291 0.00000 -0.01017 -0.00057 -0.01080 -1.03371 D39 -1.10161 0.00008 -0.01554 -0.00132 -0.01693 -1.11854 D40 -3.13477 -0.00003 -0.01142 -0.00070 -0.01202 3.13640 D41 -3.11731 0.00000 -0.01250 -0.00128 -0.01391 -3.13121 D42 1.13272 -0.00011 -0.00837 -0.00067 -0.00900 1.12372 D43 -0.68900 -0.00012 -0.02743 -0.01926 -0.04644 -0.73544 D44 1.27347 -0.00037 -0.02529 -0.01963 -0.04494 1.22853 D45 0.02189 0.00006 0.05519 0.03093 0.08610 0.10798 D46 -2.13833 0.00026 0.05223 0.03045 0.08268 -2.05565 D47 2.14833 0.00014 0.05267 0.03028 0.08275 2.23108 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108307 0.001800 NO RMS Displacement 0.031454 0.001200 NO Predicted change in Energy=-2.515150D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.839008 -1.055883 0.100229 2 6 0 -1.597731 -1.391057 0.641102 3 6 0 -0.532639 -0.475063 0.600102 4 6 0 -0.722146 0.784740 0.001979 5 6 0 -1.969500 1.102823 -0.558702 6 6 0 -3.025489 0.192760 -0.503675 7 1 0 0.928418 -0.376927 2.170111 8 1 0 -3.661450 -1.768326 0.142995 9 1 0 -1.452687 -2.369541 1.095510 10 6 0 0.787247 -0.841857 1.175348 11 1 0 -2.116804 2.068530 -1.041603 12 1 0 -3.990883 0.451674 -0.934322 13 1 0 0.334336 2.413172 -0.977745 14 8 0 1.704123 1.368541 0.071878 15 16 0 2.127303 -0.247694 0.075967 16 8 0 1.936611 -0.870977 -1.228840 17 6 0 0.353867 1.831458 -0.032472 18 1 0 0.248625 2.526075 0.828358 19 1 0 0.890932 -1.931469 1.324995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394867 0.000000 3 C 2.430342 1.405399 0.000000 4 C 2.806893 2.430889 1.407397 0.000000 5 C 2.418727 2.792343 2.428399 1.404077 0.000000 6 C 1.399494 2.420224 2.806887 2.431361 1.395119 7 H 4.351884 3.122140 2.146916 2.962200 4.246647 8 H 1.088952 2.156242 3.416275 3.895837 3.405667 9 H 2.153640 1.088557 2.163554 3.417454 3.880828 10 C 3.788325 2.505026 1.485780 2.510155 3.793199 11 H 3.404015 3.881968 3.416817 2.163851 1.089717 12 H 2.160981 3.406581 3.895222 3.416466 2.156635 13 H 4.823534 4.563519 3.403403 2.174351 2.683332 14 O 5.149628 4.340695 2.946353 2.496495 3.736809 15 S 5.031700 3.937326 2.720608 3.031625 4.360103 16 O 4.960559 4.032213 3.098220 3.365308 4.427491 17 C 4.306832 3.827146 2.550703 1.501536 2.491157 18 H 4.784774 4.334515 3.109551 2.158135 2.978198 19 H 4.022332 2.636892 2.161746 3.424936 4.575731 6 7 8 9 10 6 C 0.000000 7 H 4.806981 0.000000 8 H 2.160668 5.206927 0.000000 9 H 3.405361 3.285566 2.479391 0.000000 10 C 4.292611 1.107088 4.659936 2.712470 0.000000 11 H 2.152578 5.056555 4.302403 4.970390 4.671053 12 H 1.088337 5.875680 2.489485 4.303709 5.380934 13 H 4.055046 4.248128 5.891289 5.510552 3.928887 14 O 4.907438 2.837421 6.215655 4.998653 2.635179 15 S 5.203965 2.416499 5.985523 4.284628 1.832327 16 O 5.126387 3.579582 5.833134 4.374430 2.664959 17 C 3.785158 3.171506 5.395555 4.710030 2.965344 18 H 4.235386 3.269532 5.848101 5.189691 3.428335 19 H 4.816092 1.769810 4.706158 2.395229 1.104717 11 12 13 14 15 11 H 0.000000 12 H 2.477480 0.000000 13 H 2.476073 4.749408 0.000000 14 O 4.040953 5.855440 2.017246 0.000000 15 S 4.962489 6.240353 3.377166 1.670722 0.000000 16 O 5.010582 6.080405 3.662782 2.600261 1.458550 17 C 2.679322 4.646934 1.110096 1.431213 2.734905 18 H 3.049812 5.038215 1.811657 2.007641 3.433558 19 H 5.535997 5.883537 4.948568 3.622382 2.433883 16 17 18 19 16 O 0.000000 17 C 3.352541 0.000000 18 H 4.315243 1.111124 0.000000 19 H 2.956377 4.036184 4.530884 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 2.865024 -0.898632 0.147559 2 6 0 1.642557 -1.429222 -0.264388 3 6 0 0.524538 -0.594340 -0.432178 4 6 0 0.641875 0.784333 -0.174762 5 6 0 1.871572 1.303762 0.260521 6 6 0 2.980052 0.470549 0.413444 7 1 0 -0.950355 -0.978793 -1.944175 8 1 0 3.728569 -1.551073 0.267670 9 1 0 1.553631 -2.497346 -0.454545 10 6 0 -0.774721 -1.168601 -0.867713 11 1 0 1.963715 2.366870 0.481415 12 1 0 3.930991 0.884030 0.743941 13 1 0 -0.504105 2.544989 0.386149 14 8 0 -1.815563 1.193339 -0.336625 15 16 0 -2.140665 -0.392772 0.075530 16 8 0 -1.903971 -0.654414 1.490764 17 6 0 -0.494960 1.743212 -0.381564 18 1 0 -0.437558 2.202648 -1.391624 19 1 0 -0.813612 -2.264739 -0.735923 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112237 0.7717286 0.6464343 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 343.9593500620 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Xyleneprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006945 0.001808 -0.000006 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) = -0.773082219673E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-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 0.000186272 -0.000136743 -0.000058713 2 6 -0.000088167 -0.000107668 -0.000053401 3 6 0.000009254 0.000396185 -0.000248064 4 6 0.000216931 -0.000412273 0.000645305 5 6 -0.000199983 0.000162832 0.000039153 6 6 0.000144562 0.000070865 -0.000150409 7 1 -0.000083637 -0.000021235 0.000035808 8 1 0.000007102 -0.000029372 -0.000069163 9 1 0.000004680 0.000014616 0.000027722 10 6 0.000206671 0.000071892 0.000188910 11 1 -0.000017330 0.000037510 0.000086690 12 1 -0.000000279 -0.000025423 -0.000030923 13 1 -0.000252386 0.000002410 -0.000435883 14 8 0.000351457 0.000333232 0.001081629 15 16 0.000081181 -0.000041259 -0.000262860 16 8 -0.000341916 -0.000616473 -0.000388458 17 6 -0.000301023 0.000029521 -0.000636598 18 1 0.000091318 0.000376654 0.000215978 19 1 -0.000014709 -0.000105269 0.000013277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081629 RMS 0.000272930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655652 RMS 0.000198632 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= -3.69D-05 DEPred=-2.52D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.1983D-01 7.2566D-01 Trust test= 1.47D+00 RLast= 2.42D-01 DXMaxT set to 6.20D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02085 0.02118 0.02120 0.02136 0.02240 Eigenvalues --- 0.02913 0.04597 0.06145 0.06704 0.07186 Eigenvalues --- 0.08800 0.09672 0.10479 0.12383 0.12516 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17562 Eigenvalues --- 0.21597 0.21999 0.22250 0.22766 0.23695 Eigenvalues --- 0.24583 0.26294 0.31468 0.32516 0.32997 Eigenvalues --- 0.33138 0.33389 0.34860 0.34913 0.34989 Eigenvalues --- 0.35000 0.35184 0.39261 0.40627 0.41461 Eigenvalues --- 0.43602 0.44798 0.45439 0.45816 0.47085 Eigenvalues --- 0.94768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.41203137D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.80701 9.21644 -2.67934 -2.77201 1.04192 Iteration 1 RMS(Cart)= 0.05439088 RMS(Int)= 0.00242068 Iteration 2 RMS(Cart)= 0.00270637 RMS(Int)= 0.00101123 Iteration 3 RMS(Cart)= 0.00000561 RMS(Int)= 0.00101122 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63592 -0.00013 0.00106 -0.00034 0.00097 2.63689 R2 2.64466 0.00007 -0.00037 0.00006 0.00012 2.64478 R3 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R4 2.65582 0.00004 -0.00142 -0.00023 -0.00182 2.65400 R5 2.05707 0.00000 -0.00012 -0.00004 -0.00016 2.05691 R6 2.65960 -0.00021 0.00291 -0.00200 0.00020 2.65979 R7 2.80772 -0.00007 -0.00198 0.00039 -0.00117 2.80655 R8 2.65332 0.00012 -0.00188 -0.00015 -0.00227 2.65105 R9 2.83749 0.00003 -0.00117 -0.00089 -0.00276 2.83473 R10 2.63639 -0.00011 0.00128 -0.00045 0.00099 2.63739 R11 2.05927 0.00000 -0.00018 0.00004 -0.00015 2.05912 R12 2.05666 0.00001 0.00009 -0.00005 0.00003 2.05669 R13 2.09209 0.00001 -0.00161 0.00055 -0.00106 2.09103 R14 3.46260 -0.00015 0.00648 -0.00196 0.00523 3.46782 R15 2.08761 0.00010 -0.00304 0.00180 -0.00124 2.08637 R16 2.09778 0.00038 -0.00106 0.00082 -0.00024 2.09754 R17 3.15721 0.00058 -0.00043 -0.00120 -0.00147 3.15574 R18 2.70460 0.00047 0.00478 -0.00171 0.00256 2.70716 R19 2.75626 0.00066 -0.00171 0.00041 -0.00130 2.75496 R20 2.09972 0.00039 -0.00106 0.00054 -0.00051 2.09920 A1 2.09473 0.00000 0.00113 -0.00025 0.00101 2.09574 A2 2.09400 0.00001 -0.00052 -0.00004 -0.00063 2.09337 A3 2.09443 -0.00001 -0.00060 0.00029 -0.00038 2.09405 A4 2.10190 -0.00002 -0.00206 0.00010 -0.00243 2.09947 A5 2.09028 0.00003 0.00110 -0.00017 0.00116 2.09144 A6 2.09100 0.00000 0.00095 0.00007 0.00126 2.09227 A7 2.08721 0.00005 0.00108 0.00010 0.00136 2.08858 A8 2.09560 -0.00022 0.00851 -0.00027 0.01018 2.10578 A9 2.10034 0.00017 -0.00961 0.00019 -0.01163 2.08871 A10 2.08531 0.00000 0.00075 0.00024 0.00165 2.08696 A11 2.13797 0.00035 -0.01388 0.00207 -0.01502 2.12295 A12 2.05956 -0.00034 0.01316 -0.00239 0.01329 2.07285 A13 2.10471 -0.00003 -0.00167 0.00002 -0.00229 2.10242 A14 2.09186 0.00000 0.00063 0.00023 0.00117 2.09304 A15 2.08662 0.00003 0.00104 -0.00024 0.00111 2.08773 A16 2.09228 0.00001 0.00089 -0.00020 0.00074 2.09302 A17 2.09578 -0.00002 -0.00059 0.00034 -0.00028 2.09550 A18 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A19 1.93637 0.00007 0.00651 -0.00110 0.00542 1.94180 A20 1.91488 -0.00040 -0.01536 0.00036 -0.01607 1.89881 A21 1.95986 0.00008 0.00461 -0.00061 0.00452 1.96438 A22 1.88565 0.00034 0.00102 0.00220 0.00317 1.88882 A23 1.85514 -0.00005 0.00095 0.00024 0.00100 1.85614 A24 1.90972 -0.00001 0.00286 -0.00100 0.00254 1.91226 A25 2.15560 -0.00026 0.01208 -0.00191 0.00486 2.16046 A26 1.70108 0.00024 0.00580 -0.00202 0.00122 1.70230 A27 1.87818 -0.00053 -0.00389 0.00017 -0.00351 1.87466 A28 1.95853 0.00028 0.00569 -0.00043 0.00563 1.96416 A29 1.95220 -0.00024 0.00651 -0.00151 0.00601 1.95821 A30 2.03636 -0.00035 -0.00450 -0.00016 -0.00948 2.02688 A31 1.92852 0.00028 0.00033 0.00034 0.00174 1.93026 A32 1.82159 0.00029 -0.01344 0.00259 -0.00896 1.81263 A33 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90750 A34 1.80809 0.00004 0.01137 -0.00172 0.01082 1.81891 D1 0.01442 -0.00013 -0.00140 0.00002 -0.00128 0.01314 D2 -3.12437 -0.00003 0.00050 -0.00059 0.00001 -3.12436 D3 -3.13320 -0.00011 -0.00102 -0.00060 -0.00159 -3.13479 D4 0.01119 0.00000 0.00088 -0.00121 -0.00029 0.01089 D5 -0.00447 0.00004 0.00235 -0.00087 0.00148 -0.00299 D6 3.13154 0.00003 0.00159 -0.00066 0.00087 3.13241 D7 -3.14002 0.00002 0.00196 -0.00025 0.00178 -3.13824 D8 -0.00402 0.00001 0.00121 -0.00003 0.00117 -0.00284 D9 -0.00602 0.00008 -0.00180 0.00063 -0.00126 -0.00728 D10 -3.13868 0.00015 0.00818 -0.00166 0.00674 -3.13194 D11 3.13278 -0.00003 -0.00371 0.00124 -0.00255 3.13022 D12 0.00012 0.00005 0.00628 -0.00105 0.00545 0.00556 D13 -0.01217 0.00007 0.00399 -0.00044 0.00356 -0.00861 D14 3.10081 0.00020 0.00403 -0.00371 0.00068 3.10149 D15 3.12047 -0.00001 -0.00608 0.00186 -0.00425 3.11622 D16 -0.04973 0.00012 -0.00604 -0.00141 -0.00713 -0.05687 D17 -1.77642 -0.00011 -0.07849 0.01042 -0.06816 -1.84458 D18 2.42456 -0.00032 -0.07399 0.00815 -0.06517 2.35939 D19 0.29682 -0.00008 -0.06991 0.00958 -0.06014 0.23668 D20 1.37417 -0.00003 -0.06839 0.00810 -0.06022 1.31395 D21 -0.70803 -0.00024 -0.06389 0.00583 -0.05724 -0.76527 D22 -2.83578 0.00000 -0.05981 0.00727 -0.05220 -2.88798 D23 0.02220 -0.00016 -0.00310 -0.00041 -0.00340 0.01880 D24 -3.11955 -0.00003 -0.00140 -0.00076 -0.00205 -3.12160 D25 -3.09206 -0.00030 -0.00255 0.00265 -0.00015 -3.09220 D26 0.04937 -0.00017 -0.00085 0.00230 0.00121 0.05058 D27 2.51334 -0.00010 0.12171 -0.01144 0.10929 2.62263 D28 0.41812 -0.00003 0.13804 -0.01359 0.12360 0.54172 D29 -1.64044 -0.00005 0.12589 -0.01146 0.11462 -1.52582 D30 -0.65646 0.00004 0.12151 -0.01463 0.10625 -0.55021 D31 -2.75169 0.00011 0.13783 -0.01677 0.12057 -2.63112 D32 1.47294 0.00009 0.12568 -0.01465 0.11159 1.58453 D33 -0.01393 0.00010 -0.00010 0.00108 0.00088 -0.01305 D34 3.13325 0.00011 0.00065 0.00086 0.00149 3.13474 D35 3.12783 -0.00002 -0.00180 0.00142 -0.00047 3.12736 D36 -0.00818 -0.00001 -0.00104 0.00121 0.00014 -0.00805 D37 0.99454 0.00021 0.02109 0.00199 0.02220 1.01674 D38 -1.03371 -0.00004 0.01362 0.00324 0.01661 -1.01710 D39 -1.11854 0.00016 0.02170 0.00176 0.02322 -1.09531 D40 3.13640 -0.00009 0.01423 0.00301 0.01764 -3.12915 D41 -3.13121 0.00004 0.01862 0.00080 0.01895 -3.11226 D42 1.12372 -0.00021 0.01114 0.00205 0.01336 1.13709 D43 -0.73544 -0.00019 0.10934 -0.01730 0.09291 -0.64253 D44 1.22853 -0.00058 0.10966 -0.01824 0.09132 1.31986 D45 0.10798 0.00002 -0.18923 0.02363 -0.16552 -0.05754 D46 -2.05565 0.00033 -0.18410 0.02367 -0.16035 -2.21601 D47 2.23108 0.00020 -0.18302 0.02268 -0.16102 2.07006 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.194878 0.001800 NO RMS Displacement 0.054592 0.001200 NO Predicted change in Energy=-1.653300D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.827705 -1.064130 0.079908 2 6 0 -1.591193 -1.390580 0.638083 3 6 0 -0.534993 -0.465317 0.610335 4 6 0 -0.726247 0.792363 0.008070 5 6 0 -1.967523 1.103072 -0.567038 6 6 0 -3.016613 0.183564 -0.525343 7 1 0 0.949880 -0.290174 2.155064 8 1 0 -3.644717 -1.783563 0.110219 9 1 0 -1.443851 -2.368151 1.093514 10 6 0 0.788023 -0.808850 1.191126 11 1 0 -2.115974 2.067855 -1.051257 12 1 0 -3.978558 0.434669 -0.968205 13 1 0 0.292272 2.493612 -0.891210 14 8 0 1.700706 1.343536 -0.031248 15 16 0 2.101600 -0.276583 0.025461 16 8 0 1.861835 -0.956249 -1.241794 17 6 0 0.354524 1.832587 -0.001715 18 1 0 0.309348 2.451698 0.919508 19 1 0 0.892310 -1.888378 1.397737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395382 0.000000 3 C 2.428262 1.404436 0.000000 4 C 2.804969 2.431109 1.407502 0.000000 5 C 2.419756 2.795039 2.428620 1.402874 0.000000 6 C 1.399556 2.421428 2.805218 2.429185 1.395644 7 H 4.378975 3.157400 2.149816 2.931019 4.226371 8 H 1.089041 2.156394 3.414421 3.894008 3.406511 9 H 2.154743 1.088472 2.163390 3.417893 3.883433 10 C 3.791235 2.510964 1.485162 2.501304 3.786770 11 H 3.405206 3.884590 3.417214 2.163422 1.089638 12 H 2.160880 3.407522 3.893572 3.414467 2.156840 13 H 4.830616 4.579643 3.419688 2.177231 2.673081 14 O 5.129885 4.331281 2.946512 2.489064 3.714943 15 S 4.992118 3.905512 2.707273 3.023189 4.337311 16 O 4.873430 3.955501 3.068580 3.364220 4.400010 17 C 4.303976 3.818896 2.538939 1.500076 2.498737 18 H 4.786134 4.295854 3.052455 2.157909 3.035252 19 H 4.031695 2.644365 2.163862 3.425971 4.581240 6 7 8 9 10 6 C 0.000000 7 H 4.810621 0.000000 8 H 2.160566 5.246134 0.000000 9 H 3.406689 3.342876 2.480408 0.000000 10 C 4.290269 1.106525 4.665577 2.724373 0.000000 11 H 2.153668 5.023968 4.303429 4.972920 4.662287 12 H 1.088356 5.879601 2.488975 4.304791 5.378601 13 H 4.052024 4.178720 5.898895 5.530822 3.935499 14 O 4.882905 2.830672 6.194539 4.992990 2.638173 15 S 5.168291 2.421127 5.941240 4.252719 1.835094 16 O 5.060804 3.579660 5.730141 4.286571 2.663438 17 C 3.789199 3.084195 5.392865 4.698923 2.930526 18 H 4.277154 3.074856 5.850386 5.131757 3.306672 19 H 4.823988 1.769496 4.717341 2.404242 1.104058 11 12 13 14 15 11 H 0.000000 12 H 2.478591 0.000000 13 H 2.450823 4.741852 0.000000 14 O 4.016479 5.827347 2.011442 0.000000 15 S 4.944052 6.201740 3.433357 1.669946 0.000000 16 O 5.000448 6.009967 3.806309 2.603920 1.457864 17 C 2.694485 4.654447 1.109969 1.432567 2.738908 18 H 3.148561 5.100785 1.811283 2.016887 3.384525 19 H 5.540679 5.892333 4.980077 3.625020 2.437911 16 17 18 19 16 O 0.000000 17 C 3.404026 0.000000 18 H 4.323835 1.110851 0.000000 19 H 2.962426 4.011641 4.405089 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 2.839783 -0.909767 0.151107 2 6 0 1.621314 -1.424835 -0.292882 3 6 0 0.515949 -0.576677 -0.469619 4 6 0 0.639703 0.796819 -0.188100 5 6 0 1.863849 1.300927 0.276010 6 6 0 2.961753 0.454639 0.437946 7 1 0 -0.981213 -0.854467 -1.987199 8 1 0 3.695002 -1.571559 0.280114 9 1 0 1.526476 -2.489321 -0.499392 10 6 0 -0.788027 -1.118269 -0.930087 11 1 0 1.960588 2.359959 0.513506 12 1 0 3.909847 0.854630 0.792408 13 1 0 -0.467915 2.607777 0.295583 14 8 0 -1.813738 1.212935 -0.242075 15 16 0 -2.125159 -0.392500 0.096027 16 8 0 -1.844369 -0.735741 1.484807 17 6 0 -0.496571 1.750849 -0.409317 18 1 0 -0.488423 2.133136 -1.452284 19 1 0 -0.833479 -2.219827 -0.871367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871241 0.7813242 0.6543147 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 344.3126037726 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Xyleneprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011093 -0.002668 0.000097 Ang= -1.31 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) = -0.772021854469E-01 A.U. after 16 cycles NFock= 15 Conv=0.65D-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 0.000193173 -0.000042790 -0.000044672 2 6 -0.000173625 -0.000198545 -0.000045265 3 6 0.000010649 -0.000124630 0.000176764 4 6 -0.000227864 0.000103244 0.000508214 5 6 -0.000387971 0.000121015 -0.000160282 6 6 0.000121755 0.000003094 -0.000083709 7 1 -0.000125619 -0.000099478 -0.000001912 8 1 0.000014429 -0.000006737 -0.000050205 9 1 -0.000004270 0.000029529 0.000021690 10 6 0.000285005 -0.000276979 0.000179604 11 1 -0.000016970 0.000012974 0.000069348 12 1 0.000009519 -0.000036374 -0.000022064 13 1 -0.000183781 0.000041888 -0.000275913 14 8 0.000681981 0.000672656 0.000609938 15 16 0.000180304 -0.000181031 0.000019722 16 8 -0.000239797 -0.000538936 -0.000420052 17 6 -0.000166965 0.000375330 -0.000642623 18 1 0.000085391 0.000263638 0.000139476 19 1 -0.000055341 -0.000117867 0.000021941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681981 RMS 0.000251560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908052 RMS 0.000208241 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=-6.41D-01 Trust test=-6.41D-01 RLast= 4.48D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00749 0.01446 0.01618 0.01849 Eigenvalues --- 0.01984 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02580 0.04443 0.05934 0.06456 0.07112 Eigenvalues --- 0.07608 0.09511 0.10380 0.12303 0.12440 Eigenvalues --- 0.14631 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21766 0.22003 0.22654 0.23491 Eigenvalues --- 0.24445 0.24730 0.32347 0.32504 0.32885 Eigenvalues --- 0.33133 0.33205 0.34306 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37449 0.39721 0.41453 Eigenvalues --- 0.43782 0.45082 0.45795 0.46229 0.57840 Eigenvalues --- 0.92266 Eigenvalue 1 is 6.06D-05 Eigenvector: D45 D47 D46 D28 D31 1 -0.37903 -0.37390 -0.37107 0.27481 0.26481 D29 D32 D27 D30 D43 1 0.25738 0.24737 0.24430 0.23429 0.22869 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94591021D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.133D+01 DidBck=T Rises=F En-DIIS coefs: 0.32795 0.00000 0.00000 0.00000 0.67205 Iteration 1 RMS(Cart)= 0.11436499 RMS(Int)= 0.24414647 Iteration 2 RMS(Cart)= 0.09667935 RMS(Int)= 0.17434898 Iteration 3 RMS(Cart)= 0.06955513 RMS(Int)= 0.11021864 Iteration 4 RMS(Cart)= 0.06654663 RMS(Int)= 0.05569056 Iteration 5 RMS(Cart)= 0.03829214 RMS(Int)= 0.03367104 Iteration 6 RMS(Cart)= 0.00720875 RMS(Int)= 0.03323803 Iteration 7 RMS(Cart)= 0.00024352 RMS(Int)= 0.03323762 Iteration 8 RMS(Cart)= 0.00001061 RMS(Int)= 0.03323762 Iteration 9 RMS(Cart)= 0.00000073 RMS(Int)= 0.03323762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 -0.00014 -0.00036 -0.00866 -0.00052 2.63637 R2 2.64478 0.00003 0.00010 -0.00046 0.01246 2.65724 R3 2.05799 -0.00001 0.00005 -0.00076 -0.00071 2.05728 R4 2.65400 0.00011 0.00026 0.01345 0.00954 2.66354 R5 2.05691 -0.00002 -0.00007 0.00095 0.00087 2.05779 R6 2.65979 0.00056 0.00063 -0.00393 -0.01117 2.64862 R7 2.80655 0.00011 0.00055 0.00527 0.03844 2.84499 R8 2.65105 0.00033 0.00057 0.01707 0.00915 2.66019 R9 2.83473 0.00059 0.00091 0.01978 -0.00659 2.82815 R10 2.63739 -0.00007 -0.00029 -0.00861 -0.00465 2.63273 R11 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R12 2.05669 -0.00001 0.00003 0.00008 0.00011 2.05680 R13 2.09103 -0.00007 -0.00071 0.00426 0.00355 2.09458 R14 3.46782 0.00014 0.00156 -0.03627 -0.00854 3.45928 R15 2.08637 0.00011 -0.00013 0.00574 0.00562 2.09198 R16 2.09754 0.00026 0.00046 0.00229 0.00275 2.10028 R17 3.15574 0.00091 0.00234 0.01817 0.00768 3.16342 R18 2.70716 0.00072 0.00189 -0.00974 -0.03733 2.66983 R19 2.75496 0.00066 0.00102 0.01325 0.01427 2.76924 R20 2.09920 0.00026 0.00010 0.00284 0.00294 2.10214 A1 2.09574 0.00012 0.00021 -0.00809 -0.00165 2.09409 A2 2.09337 -0.00005 0.00009 0.00599 0.00297 2.09635 A3 2.09405 -0.00007 -0.00030 0.00211 -0.00131 2.09275 A4 2.09947 -0.00002 -0.00020 0.01722 0.00588 2.10535 A5 2.09144 0.00002 0.00031 -0.00679 -0.00093 2.09051 A6 2.09227 0.00000 -0.00011 -0.01040 -0.00494 2.08732 A7 2.08858 -0.00001 0.00021 -0.00735 -0.00933 2.07924 A8 2.10578 -0.00018 -0.00026 -0.07536 -0.02856 2.07721 A9 2.08871 0.00019 -0.00004 0.08334 0.03775 2.12646 A10 2.08696 -0.00014 -0.00031 -0.01460 0.00984 2.09680 A11 2.12295 0.00025 0.00087 0.11961 0.01452 2.13747 A12 2.07285 -0.00011 -0.00036 -0.10408 -0.02405 2.04880 A13 2.10242 -0.00005 -0.00006 0.01826 -0.00151 2.10091 A14 2.09304 0.00002 -0.00009 -0.01045 -0.00071 2.09233 A15 2.08773 0.00003 0.00015 -0.00780 0.00220 2.08993 A16 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08998 A17 2.09550 -0.00007 -0.00037 0.00083 -0.00050 2.09500 A18 2.09465 -0.00003 0.00014 0.00439 0.00356 2.09821 A19 1.94180 -0.00001 0.00087 -0.03064 -0.03400 1.90780 A20 1.89881 -0.00032 -0.00545 0.08485 0.05934 1.95815 A21 1.96438 0.00007 0.00092 -0.02678 -0.01183 1.95255 A22 1.88882 0.00024 0.00200 -0.01500 -0.00964 1.87918 A23 1.85614 -0.00005 -0.00012 -0.00584 -0.00871 1.84743 A24 1.91226 0.00009 0.00204 -0.00911 0.00172 1.91398 A25 2.16046 -0.00031 -0.00169 -0.02444 -0.18477 1.97569 A26 1.70230 0.00044 -0.00140 -0.01983 -0.11259 1.58971 A27 1.87466 -0.00040 -0.00252 0.01476 0.00173 1.87639 A28 1.96416 0.00011 0.00407 -0.02144 -0.00642 1.95774 A29 1.95821 -0.00013 -0.00140 -0.05645 -0.04088 1.91732 A30 2.02688 -0.00027 -0.00110 0.08322 -0.08360 1.94328 A31 1.93026 0.00020 0.00247 -0.00355 0.05626 1.98651 A32 1.81263 0.00024 0.00097 0.06085 0.11160 1.92423 A33 1.90750 -0.00002 0.00024 0.00030 -0.00782 1.89968 A34 1.81891 -0.00001 -0.00122 -0.08515 -0.02992 1.78898 D1 0.01314 -0.00007 -0.00343 -0.01216 -0.01595 -0.00281 D2 -3.12436 0.00000 -0.00343 -0.01882 -0.02363 3.13519 D3 -3.13479 -0.00007 -0.00377 -0.00966 -0.01308 3.13531 D4 0.01089 0.00000 -0.00378 -0.01633 -0.02076 -0.00987 D5 -0.00299 0.00002 0.00217 0.00208 0.00494 0.00195 D6 3.13241 0.00000 0.00148 0.00525 0.00714 3.13955 D7 -3.13824 0.00002 0.00251 -0.00044 0.00206 -3.13618 D8 -0.00284 0.00000 0.00182 0.00274 0.00426 0.00142 D9 -0.00728 0.00005 0.00031 0.01082 0.01019 0.00292 D10 -3.13194 0.00016 0.00549 -0.03355 -0.03114 3.12011 D11 3.13022 -0.00002 0.00031 0.01749 0.01787 -3.13509 D12 0.00556 0.00008 0.00550 -0.02688 -0.02346 -0.01790 D13 -0.00861 0.00003 0.00404 0.00070 0.00642 -0.00218 D14 3.10149 0.00022 0.01348 0.03402 0.05400 -3.12769 D15 3.11622 -0.00008 -0.00109 0.04309 0.04830 -3.11866 D16 -0.05687 0.00011 0.00834 0.07641 0.09588 0.03902 D17 -1.84458 -0.00004 -0.01543 0.39954 0.38214 -1.46244 D18 2.35939 -0.00013 -0.01497 0.38272 0.37815 2.73753 D19 0.23668 -0.00007 -0.01435 0.35265 0.34124 0.57792 D20 1.31395 0.00007 -0.01025 0.35604 0.34012 1.65406 D21 -0.76527 -0.00002 -0.00979 0.33922 0.33612 -0.42914 D22 -2.88798 0.00004 -0.00917 0.30915 0.29922 -2.58876 D23 0.01880 -0.00008 -0.00532 -0.01069 -0.01743 0.00138 D24 -3.12160 0.00001 -0.00539 -0.02002 -0.02586 3.13573 D25 -3.09220 -0.00028 -0.01450 -0.04706 -0.06330 3.12768 D26 0.05058 -0.00018 -0.01457 -0.05639 -0.07173 -0.02115 D27 2.62263 -0.00013 -0.00623 -0.78197 -0.81416 1.80847 D28 0.54172 -0.00015 -0.00561 -0.88054 -0.86995 -0.32824 D29 -1.52582 -0.00010 -0.00512 -0.82381 -0.81385 -2.33967 D30 -0.55021 0.00006 0.00313 -0.74738 -0.76725 -1.31746 D31 -2.63112 0.00004 0.00375 -0.84595 -0.82304 2.82903 D32 1.58453 0.00009 0.00424 -0.78922 -0.76694 0.81759 D33 -0.01305 0.00006 0.00223 0.00935 0.01181 -0.00124 D34 3.13474 0.00008 0.00291 0.00618 0.00962 -3.13883 D35 3.12736 -0.00003 0.00230 0.01865 0.02023 -3.13560 D36 -0.00805 -0.00001 0.00298 0.01548 0.01804 0.00999 D37 1.01674 0.00006 0.00883 -0.07715 -0.09886 0.91788 D38 -1.01710 -0.00012 0.00573 -0.04999 -0.04922 -1.06632 D39 -1.09531 0.00011 0.00980 -0.08112 -0.08670 -1.18201 D40 -3.12915 -0.00007 0.00671 -0.05396 -0.03706 3.11697 D41 -3.11226 -0.00001 0.00773 -0.06104 -0.07202 3.09890 D42 1.13709 -0.00019 0.00464 -0.03388 -0.02239 1.11470 D43 -0.64253 -0.00011 -0.00864 -0.73259 -0.67971 -1.32225 D44 1.31986 -0.00030 -0.01092 -0.73268 -0.73221 0.58765 D45 -0.05754 0.00007 0.00665 1.21426 1.16519 1.10766 D46 -2.21601 0.00022 0.00839 1.18858 1.19095 -1.02506 D47 2.07006 0.00015 0.00822 1.19737 1.16786 -3.04526 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460835 0.001800 NO RMS Displacement 0.347918 0.001200 NO Predicted change in Energy=-8.126317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885032 -1.023000 0.178785 2 6 0 -1.624118 -1.397546 0.643683 3 6 0 -0.531189 -0.512780 0.547056 4 6 0 -0.726766 0.753830 -0.020308 5 6 0 -2.000186 1.129850 -0.487925 6 6 0 -3.075098 0.249022 -0.389625 7 1 0 0.844548 -0.745432 2.175510 8 1 0 -3.722049 -1.715240 0.252276 9 1 0 -1.482033 -2.381176 1.088723 10 6 0 0.807013 -0.943699 1.085631 11 1 0 -2.148792 2.117829 -0.923368 12 1 0 -4.058026 0.541399 -0.754331 13 1 0 0.716979 1.775460 -1.235534 14 8 0 1.472173 1.434142 0.670111 15 16 0 2.191349 -0.033320 0.307282 16 8 0 2.158950 -0.325040 -1.128438 17 6 0 0.383932 1.744794 -0.175628 18 1 0 0.115101 2.775052 0.146467 19 1 0 0.966369 -2.033170 0.970848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395106 0.000000 3 C 2.436498 1.409482 0.000000 4 C 2.802656 2.423746 1.401589 0.000000 5 C 2.421202 2.794583 2.434619 1.407714 0.000000 6 C 1.406149 2.425749 2.815881 2.430204 1.393182 7 H 4.239543 2.977593 2.144445 3.088435 4.324706 8 H 1.088666 2.157648 3.422629 3.891315 3.406941 9 H 2.154307 1.088934 2.165274 3.410080 3.883505 10 C 3.802611 2.512308 1.505503 2.541098 3.828322 11 H 3.409047 3.884430 3.420364 2.167526 1.089861 12 H 2.166556 3.411431 3.904290 3.417779 2.156838 13 H 4.775580 4.368084 3.157783 2.145903 2.891145 14 O 5.026350 4.195971 2.796267 2.403089 3.672999 15 S 5.173550 4.065964 2.774813 3.040117 4.422023 16 O 5.257161 4.313037 3.174804 3.274029 4.452570 17 C 4.297956 3.818094 2.540937 1.496591 2.481876 18 H 4.840149 4.547821 3.374611 2.195880 2.753830 19 H 4.059692 2.687317 2.175745 3.408293 4.575277 6 7 8 9 10 6 C 0.000000 7 H 4.788788 0.000000 8 H 2.165388 5.049076 0.000000 9 H 3.411937 3.044626 2.482094 0.000000 10 C 4.320850 1.108403 4.669278 2.702976 0.000000 11 H 2.152990 5.173142 4.306935 4.973342 4.705934 12 H 1.088412 5.854497 2.493703 4.309761 5.409212 13 H 4.174377 4.243394 5.839823 5.245517 3.576274 14 O 4.817181 2.722257 6.088772 4.843473 2.503842 15 S 5.319855 2.410654 6.148183 4.429087 1.830574 16 O 5.317015 3.580567 6.198805 4.732891 2.666941 17 C 3.774655 3.455611 5.386466 4.701494 2.999628 18 H 4.104338 4.128307 5.907422 5.479541 3.897420 19 H 4.836604 1.767575 4.753808 2.475818 1.107030 11 12 13 14 15 11 H 0.000000 12 H 2.481709 0.000000 13 H 2.902982 4.955313 0.000000 14 O 4.014722 5.780063 2.078052 0.000000 15 S 4.997876 6.364904 2.797451 1.674008 0.000000 16 O 4.956441 6.288200 2.550068 2.607904 1.465416 17 C 2.667014 4.638324 1.111423 1.412816 2.581016 18 H 2.588764 4.818260 1.808692 1.978355 3.496229 19 H 5.524769 5.903320 4.408625 3.516893 2.437272 16 17 18 19 16 O 0.000000 17 C 2.888381 0.000000 18 H 3.925974 1.112406 0.000000 19 H 2.957527 3.990821 4.952096 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 2.950196 -0.833818 0.132990 2 6 0 1.719455 -1.441620 -0.116359 3 6 0 0.547575 -0.667692 -0.236253 4 6 0 0.633327 0.725116 -0.105172 5 6 0 1.876441 1.336231 0.145556 6 6 0 3.029961 0.563969 0.263701 7 1 0 -0.845669 -1.519190 -1.626386 8 1 0 3.849143 -1.440202 0.229866 9 1 0 1.662475 -2.523826 -0.222939 10 6 0 -0.756623 -1.358613 -0.533297 11 1 0 1.939193 2.420064 0.241293 12 1 0 3.989395 1.038883 0.460133 13 1 0 -0.868133 1.952446 0.813621 14 8 0 -1.641548 0.963187 -0.842125 15 16 0 -2.200827 -0.369551 0.002456 16 8 0 -2.097457 -0.188320 1.452944 17 6 0 -0.565021 1.616445 -0.201508 18 1 0 -0.409166 2.510803 -0.844376 19 1 0 -0.803824 -2.365215 -0.074996 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1708993 0.7489059 0.6345356 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 344.9101215761 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Xyleneprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997180 0.074013 0.012272 -0.001797 Ang= 8.61 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) = -0.741179846412E-01 A.U. after 19 cycles NFock= 18 Conv=0.34D-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 0.001628005 0.003635730 -0.001393981 2 6 0.000103571 0.001010072 -0.000140405 3 6 0.006076493 -0.005832740 0.003655220 4 6 -0.009221060 0.001295329 -0.000800523 5 6 -0.000192814 -0.001985559 0.001282136 6 6 0.000840267 -0.004210870 0.001438792 7 1 0.000082730 0.000600070 -0.000135664 8 1 0.000227170 0.000302678 0.000094081 9 1 -0.000107838 0.000212814 -0.000447375 10 6 -0.006454880 -0.004984805 -0.003263503 11 1 0.000313443 -0.000551363 -0.000100316 12 1 0.000256517 -0.000260881 0.000313412 13 1 0.001490655 0.001376129 -0.001432355 14 8 0.012288740 0.014006262 -0.000954639 15 16 0.002891185 -0.017508403 0.006923441 16 8 0.000726705 0.003124479 -0.000165569 17 6 -0.007652312 0.009655603 -0.003722117 18 1 -0.001898263 -0.001102653 -0.000217177 19 1 -0.001398312 0.001218108 -0.000933457 ------------------------------------------------------------------- Cartesian Forces: Max 0.017508403 RMS 0.004583515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014006759 RMS 0.002967662 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= 3.19D-03 DEPred=-8.13D-03 R=-3.93D-01 Trust test=-3.93D-01 RLast= 2.71D+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 -0.51963. Iteration 1 RMS(Cart)= 0.09266934 RMS(Int)= 0.06921064 Iteration 2 RMS(Cart)= 0.06303711 RMS(Int)= 0.01335610 Iteration 3 RMS(Cart)= 0.01319025 RMS(Int)= 0.00616092 Iteration 4 RMS(Cart)= 0.00022510 RMS(Int)= 0.00615797 Iteration 5 RMS(Cart)= 0.00000101 RMS(Int)= 0.00615797 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00615797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 -0.00267 -0.00024 0.00000 -0.00170 2.63467 R2 2.65724 -0.00502 -0.00654 0.00000 -0.00879 2.64845 R3 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R4 2.66354 -0.00231 -0.00401 0.00000 -0.00324 2.66030 R5 2.05779 -0.00039 -0.00037 0.00000 -0.00037 2.05742 R6 2.64862 0.00677 0.00570 0.00000 0.00734 2.65596 R7 2.84499 -0.00606 -0.01937 0.00000 -0.02452 2.82047 R8 2.66019 -0.00147 -0.00357 0.00000 -0.00213 2.65807 R9 2.82815 0.00994 0.00486 0.00000 0.00923 2.83738 R10 2.63273 -0.00041 0.00190 0.00000 0.00112 2.63385 R11 2.05954 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R12 2.05680 -0.00041 -0.00007 0.00000 -0.00007 2.05673 R13 2.09458 -0.00002 -0.00129 0.00000 -0.00129 2.09329 R14 3.45928 0.00132 0.00172 0.00000 -0.00211 3.45717 R15 2.09198 -0.00130 -0.00227 0.00000 -0.00227 2.08971 R16 2.10028 0.00185 -0.00130 0.00000 -0.00130 2.09898 R17 3.16342 0.01401 -0.00323 0.00000 -0.00227 3.16114 R18 2.66983 0.01395 0.01807 0.00000 0.02326 2.69310 R19 2.76924 -0.00048 -0.00674 0.00000 -0.00674 2.76249 R20 2.10214 -0.00063 -0.00126 0.00000 -0.00126 2.10088 A1 2.09409 0.00103 0.00034 0.00000 -0.00070 2.09338 A2 2.09635 -0.00048 -0.00122 0.00000 -0.00070 2.09565 A3 2.09275 -0.00054 0.00088 0.00000 0.00140 2.09414 A4 2.10535 0.00061 -0.00179 0.00000 0.00027 2.10562 A5 2.09051 -0.00044 -0.00012 0.00000 -0.00115 2.08936 A6 2.08732 -0.00018 0.00191 0.00000 0.00088 2.08821 A7 2.07924 -0.00059 0.00414 0.00000 0.00427 2.08351 A8 2.07721 -0.00437 0.00956 0.00000 0.00089 2.07810 A9 2.12646 0.00496 -0.01358 0.00000 -0.00491 2.12155 A10 2.09680 -0.00252 -0.00597 0.00000 -0.01012 2.08668 A11 2.13747 0.00020 0.00026 0.00000 0.01863 2.15610 A12 2.04880 0.00230 0.00559 0.00000 -0.00843 2.04037 A13 2.10091 0.00063 0.00197 0.00000 0.00538 2.10629 A14 2.09233 -0.00049 -0.00024 0.00000 -0.00194 2.09039 A15 2.08993 -0.00014 -0.00172 0.00000 -0.00343 2.08650 A16 2.08998 0.00084 0.00120 0.00000 0.00084 2.09082 A17 2.09500 -0.00065 0.00041 0.00000 0.00058 2.09558 A18 2.09821 -0.00019 -0.00161 0.00000 -0.00143 2.09677 A19 1.90780 -0.00093 0.01485 0.00000 0.01539 1.92319 A20 1.95815 0.00144 -0.02248 0.00000 -0.01893 1.93922 A21 1.95255 -0.00092 0.00380 0.00000 0.00150 1.95406 A22 1.87918 -0.00093 0.00336 0.00000 0.00375 1.88293 A23 1.84743 0.00078 0.00401 0.00000 0.00443 1.85186 A24 1.91398 0.00049 -0.00222 0.00000 -0.00469 1.90929 A25 1.97569 0.00052 0.09349 0.00000 0.12708 2.10277 A26 1.58971 0.00323 0.05787 0.00000 0.07467 1.66438 A27 1.87639 0.00013 0.00093 0.00000 0.00200 1.87839 A28 1.95774 -0.00412 0.00041 0.00000 -0.00139 1.95635 A29 1.91732 0.00012 0.01812 0.00000 0.01173 1.92905 A30 1.94328 -0.00358 0.04837 0.00000 0.07963 2.02291 A31 1.98651 0.00106 -0.03014 0.00000 -0.03836 1.94815 A32 1.92423 0.00070 -0.05333 0.00000 -0.06286 1.86137 A33 1.89968 -0.00030 0.00410 0.00000 0.00612 1.90581 A34 1.78898 0.00215 0.00993 0.00000 -0.00041 1.78858 D1 -0.00281 0.00007 0.00895 0.00000 0.00889 0.00608 D2 3.13519 0.00022 0.01227 0.00000 0.01264 -3.13536 D3 3.13531 0.00003 0.00762 0.00000 0.00741 -3.14046 D4 -0.00987 0.00018 0.01094 0.00000 0.01116 0.00129 D5 0.00195 -0.00004 -0.00333 0.00000 -0.00361 -0.00166 D6 3.13955 -0.00008 -0.00416 0.00000 -0.00415 3.13540 D7 -3.13618 0.00000 -0.00200 0.00000 -0.00214 -3.13832 D8 0.00142 -0.00004 -0.00282 0.00000 -0.00267 -0.00125 D9 0.00292 0.00001 -0.00464 0.00000 -0.00409 -0.00117 D10 3.12011 0.00016 0.01268 0.00000 0.01355 3.13367 D11 -3.13509 -0.00014 -0.00796 0.00000 -0.00783 3.14026 D12 -0.01790 0.00001 0.00936 0.00000 0.00982 -0.00808 D13 -0.00218 -0.00013 -0.00519 0.00000 -0.00586 -0.00804 D14 -3.12769 0.00082 -0.02841 0.00000 -0.03047 3.12503 D15 -3.11866 -0.00015 -0.02289 0.00000 -0.02404 3.14048 D16 0.03902 0.00080 -0.04612 0.00000 -0.04865 -0.00964 D17 -1.46244 -0.00010 -0.16315 0.00000 -0.16334 -1.62578 D18 2.73753 0.00076 -0.16263 0.00000 -0.16612 2.57142 D19 0.57792 -0.00027 -0.14607 0.00000 -0.14708 0.43084 D20 1.65406 -0.00003 -0.14544 0.00000 -0.14515 1.50891 D21 -0.42914 0.00084 -0.14492 0.00000 -0.14793 -0.57708 D22 -2.58876 -0.00020 -0.12836 0.00000 -0.12890 -2.71766 D23 0.00138 0.00016 0.01082 0.00000 0.01116 0.01253 D24 3.13573 0.00044 0.01450 0.00000 0.01440 -3.13306 D25 3.12768 -0.00075 0.03297 0.00000 0.03441 -3.12109 D26 -0.02115 -0.00047 0.03664 0.00000 0.03765 0.01650 D27 1.80847 -0.00169 0.36627 0.00000 0.37060 2.17907 D28 -0.32824 -0.00025 0.38783 0.00000 0.38739 0.05915 D29 -2.33967 -0.00125 0.36334 0.00000 0.36029 -1.97938 D30 -1.31746 -0.00073 0.34347 0.00000 0.34662 -0.97084 D31 2.82903 0.00071 0.36502 0.00000 0.36341 -3.09075 D32 0.81759 -0.00028 0.34054 0.00000 0.33631 1.15390 D33 -0.00124 -0.00008 -0.00659 0.00000 -0.00643 -0.00767 D34 -3.13883 -0.00004 -0.00577 0.00000 -0.00590 3.13845 D35 -3.13560 -0.00036 -0.01027 0.00000 -0.00967 3.13791 D36 0.00999 -0.00032 -0.00944 0.00000 -0.00914 0.00085 D37 0.91788 -0.00278 0.03983 0.00000 0.04498 0.96287 D38 -1.06632 0.00043 0.01694 0.00000 0.01816 -1.04816 D39 -1.18201 -0.00190 0.03298 0.00000 0.03502 -1.14699 D40 3.11697 0.00131 0.01009 0.00000 0.00820 3.12517 D41 3.09890 -0.00257 0.02758 0.00000 0.03019 3.12909 D42 1.11470 0.00064 0.00469 0.00000 0.00336 1.11806 D43 -1.32225 0.00473 0.30492 0.00000 0.29569 -1.02656 D44 0.58765 0.00560 0.33302 0.00000 0.33160 0.91925 D45 1.10766 -0.00574 -0.51946 0.00000 -0.51471 0.59294 D46 -1.02506 -0.00394 -0.53552 0.00000 -0.53767 -1.56273 D47 -3.04526 -0.00500 -0.52318 0.00000 -0.51911 2.71881 Item Value Threshold Converged? Maximum Force 0.014007 0.000450 NO RMS Force 0.002968 0.000300 NO Maximum Displacement 0.712547 0.001800 NO RMS Displacement 0.158829 0.001200 NO Predicted change in Energy=-3.825076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.859873 -1.040623 0.139498 2 6 0 -1.609138 -1.394302 0.643866 3 6 0 -0.528247 -0.494801 0.577641 4 6 0 -0.718480 0.769907 -0.005184 5 6 0 -1.981120 1.113271 -0.521257 6 6 0 -3.047153 0.218488 -0.446812 7 1 0 0.883841 -0.569323 2.188980 8 1 0 -3.689720 -1.743202 0.196538 9 1 0 -1.466351 -2.375613 1.093300 10 6 0 0.792706 -0.906069 1.137628 11 1 0 -2.130364 2.089950 -0.981103 12 1 0 -4.021167 0.494519 -0.846389 13 1 0 0.493707 2.131437 -1.160417 14 8 0 1.648489 1.414867 0.364295 15 16 0 2.170134 -0.164813 0.188872 16 8 0 2.057531 -0.630812 -1.192130 17 6 0 0.361880 1.807727 -0.106110 18 1 0 0.136808 2.695905 0.523531 19 1 0 0.909640 -2.005535 1.156468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394207 0.000000 3 C 2.434414 1.407769 0.000000 4 C 2.807938 2.428650 1.405475 0.000000 5 C 2.418277 2.789947 2.429879 1.406589 0.000000 6 C 1.401498 2.420446 2.811259 2.433479 1.393774 7 H 4.293937 3.046787 2.143819 3.029080 4.287716 8 H 1.088815 2.156538 3.420330 3.896753 3.404994 9 H 2.152635 1.088738 2.164116 3.414715 3.878672 10 C 3.788891 2.500205 1.492529 2.529545 3.811003 11 H 3.404177 3.879718 3.417221 2.165260 1.089786 12 H 2.162693 3.406815 3.899629 3.419241 2.156468 13 H 4.795649 4.484220 3.310945 2.158176 2.751356 14 O 5.138608 4.310652 2.903537 2.480933 3.748230 15 S 5.105923 4.000195 2.746141 3.042277 4.401215 16 O 5.110973 4.171122 3.136373 3.328227 4.450012 17 C 4.307333 3.834105 2.561537 1.501477 2.478763 18 H 4.805124 4.448887 3.259728 2.172676 2.842873 19 H 4.021755 2.642084 2.164458 3.421007 4.571456 6 7 8 9 10 6 C 0.000000 7 H 4.797996 0.000000 8 H 2.162179 5.124966 0.000000 9 H 3.405913 3.160159 2.479414 0.000000 10 C 4.303440 1.107720 4.656027 2.695341 0.000000 11 H 2.151357 5.119238 4.302498 4.968432 4.691427 12 H 1.088373 5.865520 2.490974 4.304316 5.391784 13 H 4.087334 4.320274 5.861333 5.406900 3.820583 14 O 4.913072 2.801994 6.204678 4.959982 2.591747 15 S 5.269829 2.412180 6.068712 4.350822 1.829456 16 O 5.228252 3.579558 6.016370 4.548106 2.665206 17 C 3.776674 3.345183 5.395939 4.720312 3.016153 18 H 4.149309 3.740788 5.869830 5.349303 3.712348 19 H 4.813835 1.769025 4.705784 2.405469 1.105828 11 12 13 14 15 11 H 0.000000 12 H 2.477636 0.000000 13 H 2.630518 4.812712 0.000000 14 O 4.067624 5.870076 2.042483 0.000000 15 S 4.994706 6.311790 3.147022 1.672805 0.000000 16 O 4.998555 6.191646 3.174361 2.602802 1.461848 17 C 2.656416 4.635043 1.110734 1.425125 2.692157 18 H 2.787682 4.900156 1.811541 1.987862 3.525638 19 H 5.530266 5.880014 4.759779 3.587839 2.431737 16 17 18 19 16 O 0.000000 17 C 3.162458 0.000000 18 H 4.207103 1.111740 0.000000 19 H 2.953546 4.054024 4.806393 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 2.910417 -0.871325 0.138566 2 6 0 1.681503 -1.436748 -0.198897 3 6 0 0.536433 -0.630755 -0.343823 4 6 0 0.639941 0.756519 -0.143538 5 6 0 1.881722 1.316160 0.207570 6 6 0 3.011472 0.511366 0.343868 7 1 0 -0.894507 -1.250103 -1.815142 8 1 0 3.790342 -1.503340 0.247221 9 1 0 1.606043 -2.512050 -0.351811 10 6 0 -0.759080 -1.271703 -0.715944 11 1 0 1.964159 2.390385 0.371515 12 1 0 3.968567 0.954174 0.613027 13 1 0 -0.651778 2.301097 0.633292 14 8 0 -1.775616 1.108840 -0.586236 15 16 0 -2.171862 -0.390186 0.041608 16 8 0 -1.999251 -0.441706 1.492315 17 6 0 -0.514541 1.704713 -0.293649 18 1 0 -0.369286 2.394083 -1.153669 19 1 0 -0.792022 -2.337712 -0.423720 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0760422 0.7572139 0.6364942 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 343.9004814251 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Xyleneprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027597 0.004436 -0.000685 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999397 -0.034216 -0.005759 0.001003 Ang= -3.98 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) = -0.776505932382E-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 0.000530219 0.000884849 -0.000442964 2 6 0.000024743 0.000318873 -0.000126547 3 6 0.001826601 -0.001044620 0.000615852 4 6 -0.001925194 -0.000573295 0.002072566 5 6 0.000024629 -0.000356034 0.000570074 6 6 0.000334513 -0.001155692 0.000252283 7 1 0.000069621 0.000291306 0.000070416 8 1 0.000068386 0.000080109 0.000028543 9 1 -0.000031556 0.000016005 -0.000136022 10 6 -0.002008456 -0.000658926 -0.001301068 11 1 0.000105291 -0.000120074 -0.000074339 12 1 0.000077389 -0.000059262 0.000081163 13 1 0.000354693 0.000423805 -0.000735013 14 8 0.002231894 0.003893952 0.000234980 15 16 -0.000532211 -0.004155957 0.001276641 16 8 0.000211638 0.000609238 -0.000109137 17 6 -0.000704539 0.001539621 -0.002174355 18 1 -0.000286197 -0.000197938 0.000246311 19 1 -0.000371465 0.000264040 -0.000349385 ------------------------------------------------------------------- Cartesian Forces: Max 0.004155957 RMS 0.001120606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003604549 RMS 0.000724050 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 0.00865 0.01596 0.01620 0.01721 Eigenvalues --- 0.02013 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02515 0.04398 0.05872 0.06565 0.07097 Eigenvalues --- 0.07568 0.09837 0.10702 0.12176 0.12357 Eigenvalues --- 0.15451 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20383 0.21730 0.22001 0.22684 0.23068 Eigenvalues --- 0.24278 0.24713 0.32493 0.32541 0.32889 Eigenvalues --- 0.33161 0.33230 0.34856 0.34901 0.34919 Eigenvalues --- 0.34998 0.35005 0.38367 0.39553 0.41448 Eigenvalues --- 0.43923 0.45746 0.46105 0.46437 0.50140 Eigenvalues --- 0.91978 RFO step: Lambda=-1.86217405D-04 EMin= 2.77067837D-04 Quartic linear search produced a step of -0.10419. Iteration 1 RMS(Cart)= 0.01811627 RMS(Int)= 0.00053797 Iteration 2 RMS(Cart)= 0.00027882 RMS(Int)= 0.00049411 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00049411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63467 -0.00087 0.00013 -0.00158 -0.00157 2.63310 R2 2.64845 -0.00140 -0.00039 -0.00147 -0.00205 2.64640 R3 2.05756 -0.00010 0.00003 -0.00022 -0.00019 2.05737 R4 2.66030 -0.00066 -0.00047 -0.00040 -0.00081 2.65949 R5 2.05742 -0.00007 -0.00004 -0.00004 -0.00008 2.05734 R6 2.65596 0.00041 0.00038 -0.00254 -0.00207 2.65390 R7 2.82047 -0.00284 -0.00133 -0.00425 -0.00601 2.81446 R8 2.65807 -0.00048 -0.00049 -0.00049 -0.00087 2.65720 R9 2.83738 0.00249 0.00001 0.00322 0.00357 2.84095 R10 2.63385 -0.00018 0.00026 -0.00084 -0.00064 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 2.09329 0.00016 -0.00012 0.00080 0.00067 2.09396 R14 3.45717 -0.00032 0.00057 -0.00261 -0.00237 3.45480 R15 2.08971 -0.00031 -0.00022 -0.00041 -0.00063 2.08908 R16 2.09898 0.00086 -0.00013 0.00235 0.00222 2.10120 R17 3.16114 0.00360 -0.00041 0.00730 0.00703 3.16817 R18 2.69310 0.00235 0.00120 0.00110 0.00274 2.69584 R19 2.76249 -0.00011 -0.00065 0.00107 0.00042 2.76291 R20 2.10088 0.00004 -0.00012 0.00027 0.00014 2.10103 A1 2.09338 0.00011 0.00014 -0.00052 -0.00047 2.09291 A2 2.09565 -0.00005 -0.00017 0.00045 0.00033 2.09598 A3 2.09414 -0.00005 0.00003 0.00007 0.00015 2.09429 A4 2.10562 0.00008 -0.00039 0.00077 0.00054 2.10615 A5 2.08936 -0.00009 0.00010 -0.00042 -0.00041 2.08896 A6 2.08821 0.00001 0.00029 -0.00035 -0.00013 2.08808 A7 2.08351 0.00015 0.00039 0.00000 0.00042 2.08394 A8 2.07810 -0.00100 0.00182 -0.00552 -0.00437 2.07374 A9 2.12155 0.00085 -0.00221 0.00549 0.00391 2.12547 A10 2.08668 -0.00068 -0.00014 -0.00070 -0.00120 2.08549 A11 2.15610 0.00081 -0.00189 0.00431 0.00380 2.15990 A12 2.04037 -0.00012 0.00200 -0.00347 -0.00262 2.03775 A13 2.10629 0.00020 -0.00017 0.00083 0.00094 2.10724 A14 2.09039 -0.00016 0.00015 -0.00089 -0.00088 2.08951 A15 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A16 2.09082 0.00014 0.00015 -0.00033 -0.00021 2.09061 A17 2.09558 -0.00012 0.00002 -0.00019 -0.00015 2.09543 A18 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09713 A19 1.92319 0.00011 0.00137 -0.00281 -0.00138 1.92181 A20 1.93922 0.00004 -0.00254 0.00629 0.00402 1.94324 A21 1.95406 -0.00040 0.00060 -0.00325 -0.00283 1.95122 A22 1.88293 -0.00024 0.00028 -0.00243 -0.00215 1.88079 A23 1.85186 0.00023 0.00034 0.00162 0.00200 1.85386 A24 1.90929 0.00027 0.00004 0.00034 0.00023 1.90952 A25 2.10277 -0.00162 0.00550 -0.01726 -0.00901 2.09376 A26 1.66438 0.00129 0.00382 -0.00108 0.00412 1.66850 A27 1.87839 0.00017 -0.00002 0.00121 0.00126 1.87965 A28 1.95635 -0.00078 0.00023 -0.00444 -0.00437 1.95198 A29 1.92905 0.00050 0.00241 -0.00052 0.00142 1.93047 A30 2.02291 -0.00096 0.00140 -0.00824 -0.00434 2.01857 A31 1.94815 -0.00011 -0.00205 0.00198 -0.00076 1.94739 A32 1.86137 0.00054 -0.00414 0.00966 0.00473 1.86610 A33 1.90581 0.00003 0.00018 0.00153 0.00186 1.90766 A34 1.78858 0.00003 0.00203 -0.00393 -0.00271 1.78586 D1 0.00608 0.00001 0.00087 -0.00339 -0.00253 0.00355 D2 -3.13536 0.00015 0.00114 -0.00272 -0.00156 -3.13691 D3 -3.14046 -0.00003 0.00076 -0.00206 -0.00132 3.14141 D4 0.00129 0.00010 0.00103 -0.00139 -0.00034 0.00095 D5 -0.00166 -0.00003 -0.00029 0.00155 0.00125 -0.00042 D6 3.13540 -0.00005 -0.00040 0.00130 0.00090 3.13631 D7 -3.13832 0.00001 -0.00018 0.00022 0.00004 -3.13828 D8 -0.00125 -0.00001 -0.00029 -0.00003 -0.00031 -0.00156 D9 -0.00117 0.00003 -0.00050 0.00108 0.00060 -0.00057 D10 3.13367 0.00030 0.00113 -0.00401 -0.00283 3.13083 D11 3.14026 -0.00010 -0.00078 0.00041 -0.00037 3.13989 D12 -0.00808 0.00016 0.00085 -0.00468 -0.00381 -0.01189 D13 -0.00804 -0.00005 -0.00043 0.00303 0.00257 -0.00547 D14 3.12503 0.00048 -0.00252 0.02383 0.02119 -3.13696 D15 3.14048 -0.00032 -0.00208 0.00830 0.00615 -3.13656 D16 -0.00964 0.00022 -0.00418 0.02909 0.02477 0.01513 D17 -1.62578 -0.00013 -0.01570 0.02732 0.01163 -1.61415 D18 2.57142 0.00007 -0.01530 0.02815 0.01263 2.58405 D19 0.43084 -0.00003 -0.01396 0.02547 0.01145 0.44229 D20 1.50891 0.00014 -0.01404 0.02209 0.00809 1.51700 D21 -0.57708 0.00034 -0.01364 0.02292 0.00910 -0.56798 D22 -2.71766 0.00024 -0.01231 0.02024 0.00791 -2.70974 D23 0.01253 0.00003 0.00101 -0.00488 -0.00387 0.00866 D24 -3.13306 0.00021 0.00141 0.00117 0.00256 -3.13050 D25 -3.12109 -0.00047 0.00303 -0.02436 -0.02124 3.14086 D26 0.01650 -0.00029 0.00343 -0.01831 -0.01481 0.00169 D27 2.17907 -0.00066 0.03483 -0.08436 -0.04917 2.12990 D28 0.05915 -0.00106 0.03740 -0.09077 -0.05341 0.00575 D29 -1.97938 -0.00035 0.03532 -0.08142 -0.04633 -2.02572 D30 -0.97084 -0.00014 0.03276 -0.06407 -0.03102 -1.00186 D31 -3.09075 -0.00055 0.03533 -0.07047 -0.03525 -3.12600 D32 1.15390 0.00016 0.03324 -0.06112 -0.02818 1.12572 D33 -0.00767 0.00000 -0.00065 0.00259 0.00195 -0.00572 D34 3.13845 0.00003 -0.00054 0.00285 0.00230 3.14075 D35 3.13791 -0.00018 -0.00105 -0.00345 -0.00446 3.13345 D36 0.00085 -0.00015 -0.00094 -0.00319 -0.00411 -0.00326 D37 0.96287 -0.00001 0.00330 -0.01755 -0.01382 0.94905 D38 -1.04816 0.00028 0.00151 -0.01264 -0.01105 -1.05921 D39 -1.14699 -0.00002 0.00296 -0.01634 -0.01318 -1.16017 D40 3.12517 0.00027 0.00117 -0.01143 -0.01041 3.11476 D41 3.12909 -0.00030 0.00238 -0.01713 -0.01450 3.11459 D42 1.11806 -0.00001 0.00059 -0.01221 -0.01173 1.10633 D43 -1.02656 0.00044 0.03033 -0.04122 -0.01161 -1.03817 D44 0.91925 0.00103 0.03223 -0.04154 -0.00942 0.90983 D45 0.59294 -0.00018 -0.05053 0.09269 0.04256 0.63551 D46 -1.56273 -0.00060 -0.05136 0.09143 0.03999 -1.52274 D47 2.71881 -0.00084 -0.05082 0.08774 0.03730 2.75611 Item Value Threshold Converged? Maximum Force 0.003605 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.085569 0.001800 NO RMS Displacement 0.018098 0.001200 NO Predicted change in Energy=-9.255650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.859488 -1.040940 0.140046 2 6 0 -1.607919 -1.395345 0.639509 3 6 0 -0.528305 -0.494778 0.576106 4 6 0 -0.720301 0.772348 0.001808 5 6 0 -1.985243 1.117709 -0.505978 6 6 0 -3.049785 0.221333 -0.435816 7 1 0 0.872130 -0.589305 2.191892 8 1 0 -3.688055 -1.745124 0.193854 9 1 0 -1.462991 -2.379240 1.082463 10 6 0 0.787828 -0.911390 1.135017 11 1 0 -2.135708 2.096013 -0.961761 12 1 0 -4.025041 0.498740 -0.831095 13 1 0 0.509225 2.096150 -1.185196 14 8 0 1.642314 1.424302 0.383069 15 16 0 2.172386 -0.156763 0.209896 16 8 0 2.081170 -0.612259 -1.176411 17 6 0 0.363879 1.806487 -0.121564 18 1 0 0.133604 2.713864 0.478250 19 1 0 0.903425 -2.010824 1.137128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393375 0.000000 3 C 2.433691 1.407340 0.000000 4 C 2.807711 2.427637 1.404381 0.000000 5 C 2.416902 2.787464 2.427692 1.406129 0.000000 6 C 1.400415 2.418460 2.809744 2.433440 1.393436 7 H 4.282408 3.034837 2.140308 3.030908 4.284504 8 H 1.088712 2.155904 3.419576 3.896422 3.403696 9 H 2.151604 1.088697 2.163615 3.413489 3.876150 10 C 3.782812 2.493861 1.489348 2.528555 3.807891 11 H 3.402691 3.877139 3.414817 2.164239 1.089704 12 H 2.161537 3.404808 3.898006 3.419049 2.156293 13 H 4.790180 4.472402 3.300236 2.161750 2.764246 14 O 5.138356 4.310474 2.903742 2.480394 3.747476 15 S 5.109443 4.001170 2.746288 3.045355 4.407112 16 O 5.130978 4.185710 3.145549 3.339697 4.469674 17 C 4.308872 3.836528 2.564870 1.503366 2.478016 18 H 4.813682 4.465927 3.277664 2.173852 2.829475 19 H 4.011779 2.633114 2.159397 3.416356 4.564200 6 7 8 9 10 6 C 0.000000 7 H 4.789927 0.000000 8 H 2.161209 5.111101 0.000000 9 H 3.403831 3.144438 2.478434 0.000000 10 C 4.298588 1.108075 4.649132 2.687663 0.000000 11 H 2.150948 5.118940 4.301111 4.965811 4.689138 12 H 1.088267 5.857011 2.489780 4.302159 5.386815 13 H 4.091828 4.329906 5.854427 5.390828 3.808714 14 O 4.912586 2.814185 6.204345 4.959738 2.598274 15 S 5.275507 2.409579 6.071896 4.349338 1.828199 16 O 5.250720 3.578795 6.036967 4.559146 2.665504 17 C 3.776846 3.369009 5.397369 4.723076 3.024168 18 H 4.145141 3.793800 5.879501 5.371582 3.741901 19 H 4.804638 1.770374 4.694896 2.395547 1.105496 11 12 13 14 15 11 H 0.000000 12 H 2.477485 0.000000 13 H 2.654354 4.820443 0.000000 14 O 4.066106 5.869393 2.048103 0.000000 15 S 5.000745 6.318342 3.128578 1.676523 0.000000 16 O 5.016261 6.216058 3.131543 2.602336 1.462068 17 C 2.652865 4.634248 1.111909 1.426575 2.689780 18 H 2.757744 4.890347 1.813756 1.987017 3.531167 19 H 5.523384 5.870400 4.734534 3.593696 2.430548 16 17 18 19 16 O 0.000000 17 C 3.148352 0.000000 18 H 4.194521 1.111816 0.000000 19 H 2.948819 4.055525 4.832124 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 2.912543 -0.871033 0.141841 2 6 0 1.682868 -1.436974 -0.188466 3 6 0 0.538102 -0.631626 -0.335197 4 6 0 0.642263 0.755891 -0.144843 5 6 0 1.886129 1.316435 0.195433 6 6 0 3.015417 0.512160 0.335117 7 1 0 -0.881520 -1.272556 -1.803122 8 1 0 3.792024 -1.503029 0.253142 9 1 0 1.606186 -2.513228 -0.333584 10 6 0 -0.752249 -1.278269 -0.702627 11 1 0 1.969010 2.391321 0.354197 12 1 0 3.973633 0.956056 0.597992 13 1 0 -0.663200 2.271568 0.674702 14 8 0 -1.770661 1.109788 -0.597510 15 16 0 -2.173145 -0.391694 0.030415 16 8 0 -2.020320 -0.432127 1.483912 17 6 0 -0.516261 1.705630 -0.271059 18 1 0 -0.368571 2.421698 -1.108656 19 1 0 -0.782282 -2.339302 -0.393714 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0820582 0.7561235 0.6347269 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 343.8685557049 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Xyleneprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000940 0.000908 0.000079 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777920783014E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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 -0.000114829 0.000213167 -0.000174039 2 6 -0.000182577 -0.000351552 0.000161156 3 6 0.000732333 -0.000683033 0.000559696 4 6 -0.000921374 0.000627957 0.000426818 5 6 -0.000105198 0.000103191 -0.000060074 6 6 -0.000174258 -0.000361502 -0.000014286 7 1 0.000137422 0.000131138 0.000222511 8 1 -0.000014330 -0.000036304 0.000006095 9 1 -0.000023853 -0.000089118 -0.000085998 10 6 -0.000163527 -0.000509819 -0.000619043 11 1 -0.000023966 0.000042353 0.000024680 12 1 -0.000014040 0.000039021 0.000031971 13 1 0.000219668 -0.000018140 0.000058676 14 8 0.001140838 0.002959504 -0.000399416 15 16 0.000028594 -0.003188226 0.001151305 16 8 0.000064191 0.000625728 -0.000073981 17 6 -0.000374859 0.000754355 -0.001043437 18 1 -0.000242549 -0.000153823 0.000000198 19 1 0.000032315 -0.000104898 -0.000172832 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188226 RMS 0.000701693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628329 RMS 0.000418982 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= -1.41D-04 DEPred=-9.26D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.6061D-01 4.1678D-01 Trust test= 1.53D+00 RLast= 1.39D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00845 0.01156 0.01615 0.01728 Eigenvalues --- 0.02014 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02517 0.04462 0.05922 0.06309 0.06743 Eigenvalues --- 0.07102 0.09929 0.10724 0.12135 0.12338 Eigenvalues --- 0.14935 0.15994 0.15999 0.16003 0.16005 Eigenvalues --- 0.19912 0.21149 0.22000 0.22702 0.22964 Eigenvalues --- 0.24433 0.24701 0.31931 0.32502 0.32653 Eigenvalues --- 0.33169 0.33298 0.33804 0.34867 0.34936 Eigenvalues --- 0.34998 0.35038 0.37180 0.39712 0.41562 Eigenvalues --- 0.42612 0.44729 0.45814 0.46175 0.54853 Eigenvalues --- 0.91977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.56270856D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98019 -0.98019 Iteration 1 RMS(Cart)= 0.03894462 RMS(Int)= 0.00099477 Iteration 2 RMS(Cart)= 0.00119368 RMS(Int)= 0.00031434 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00031434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00018 -0.00154 0.00172 0.00025 2.63335 R2 2.64640 -0.00011 -0.00201 0.00145 -0.00042 2.64598 R3 2.05737 0.00003 -0.00019 0.00037 0.00018 2.05755 R4 2.65949 0.00048 -0.00079 0.00321 0.00236 2.66185 R5 2.05734 0.00004 -0.00008 0.00047 0.00039 2.05773 R6 2.65390 0.00133 -0.00202 0.00237 0.00008 2.65397 R7 2.81446 -0.00014 -0.00589 0.00401 -0.00171 2.81274 R8 2.65720 0.00029 -0.00085 0.00162 0.00070 2.65790 R9 2.84095 0.00128 0.00350 0.00077 0.00395 2.84491 R10 2.63321 0.00029 -0.00063 0.00107 0.00050 2.63371 R11 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R12 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R13 2.09396 0.00026 0.00066 0.00196 0.00262 2.09658 R14 3.45480 -0.00019 -0.00233 -0.00302 -0.00507 3.44973 R15 2.08908 0.00011 -0.00061 0.00146 0.00085 2.08993 R16 2.10120 -0.00003 0.00218 -0.00116 0.00102 2.10222 R17 3.16817 0.00263 0.00689 0.00769 0.01467 3.18284 R18 2.69584 0.00131 0.00269 0.00094 0.00345 2.69929 R19 2.76291 -0.00013 0.00041 0.00007 0.00048 2.76339 R20 2.10103 -0.00008 0.00014 0.00011 0.00025 2.10128 A1 2.09291 0.00015 -0.00046 0.00013 -0.00029 2.09262 A2 2.09598 -0.00009 0.00032 -0.00030 0.00001 2.09598 A3 2.09429 -0.00006 0.00014 0.00017 0.00029 2.09458 A4 2.10615 0.00002 0.00053 0.00059 0.00096 2.10712 A5 2.08896 -0.00007 -0.00040 -0.00080 -0.00113 2.08783 A6 2.08808 0.00005 -0.00013 0.00021 0.00016 2.08823 A7 2.08394 -0.00015 0.00042 -0.00154 -0.00106 2.08288 A8 2.07374 -0.00019 -0.00428 -0.00151 -0.00518 2.06856 A9 2.12547 0.00034 0.00384 0.00304 0.00618 2.13164 A10 2.08549 -0.00025 -0.00117 0.00065 -0.00032 2.08517 A11 2.15990 0.00020 0.00372 0.00139 0.00378 2.16368 A12 2.03775 0.00005 -0.00256 -0.00208 -0.00387 2.03388 A13 2.10724 0.00010 0.00093 0.00040 0.00113 2.10836 A14 2.08951 -0.00004 -0.00086 0.00005 -0.00072 2.08878 A15 2.08644 -0.00006 -0.00006 -0.00045 -0.00042 2.08602 A16 2.09061 0.00013 -0.00020 -0.00021 -0.00040 2.09021 A17 2.09543 -0.00005 -0.00015 0.00061 0.00046 2.09589 A18 2.09713 -0.00009 0.00035 -0.00040 -0.00006 2.09707 A19 1.92181 0.00011 -0.00135 -0.00058 -0.00180 1.92002 A20 1.94324 0.00000 0.00394 0.00709 0.01064 1.95388 A21 1.95122 -0.00003 -0.00278 0.00019 -0.00249 1.94873 A22 1.88079 -0.00022 -0.00210 -0.00347 -0.00560 1.87519 A23 1.85386 0.00007 0.00196 -0.00009 0.00182 1.85568 A24 1.90952 0.00007 0.00022 -0.00367 -0.00318 1.90634 A25 2.09376 -0.00079 -0.00883 -0.00651 -0.01640 2.07736 A26 1.66850 0.00082 0.00404 0.00512 0.00845 1.67696 A27 1.87965 0.00018 0.00123 0.00095 0.00218 1.88183 A28 1.95198 -0.00077 -0.00429 -0.01034 -0.01443 1.93754 A29 1.93047 0.00011 0.00139 -0.00252 -0.00090 1.92957 A30 2.01857 -0.00015 -0.00425 -0.00064 -0.00649 2.01209 A31 1.94739 -0.00012 -0.00075 -0.00001 -0.00028 1.94712 A32 1.86610 0.00013 0.00463 0.00084 0.00605 1.87214 A33 1.90766 0.00006 0.00182 0.00150 0.00322 1.91089 A34 1.78586 -0.00002 -0.00266 0.00128 -0.00098 1.78489 D1 0.00355 0.00003 -0.00248 -0.00170 -0.00416 -0.00061 D2 -3.13691 0.00010 -0.00152 0.00073 -0.00077 -3.13769 D3 3.14141 0.00000 -0.00129 -0.00040 -0.00168 3.13973 D4 0.00095 0.00007 -0.00034 0.00203 0.00170 0.00265 D5 -0.00042 0.00001 0.00122 0.00375 0.00498 0.00456 D6 3.13631 -0.00001 0.00089 0.00354 0.00442 3.14073 D7 -3.13828 0.00004 0.00004 0.00246 0.00250 -3.13578 D8 -0.00156 0.00003 -0.00030 0.00224 0.00195 0.00039 D9 -0.00057 -0.00003 0.00059 -0.00301 -0.00245 -0.00302 D10 3.13083 0.00016 -0.00278 -0.00460 -0.00732 3.12351 D11 3.13989 -0.00010 -0.00036 -0.00544 -0.00583 3.13406 D12 -0.01189 0.00009 -0.00373 -0.00704 -0.01071 -0.02260 D13 -0.00547 -0.00001 0.00252 0.00561 0.00814 0.00267 D14 -3.13696 0.00025 0.02077 0.01058 0.03153 -3.10543 D15 -3.13656 -0.00020 0.00603 0.00728 0.01327 -3.12329 D16 0.01513 0.00006 0.02428 0.01225 0.03666 0.05179 D17 -1.61415 -0.00008 0.01140 0.02235 0.03376 -1.58039 D18 2.58405 0.00012 0.01238 0.02253 0.03512 2.61917 D19 0.44229 0.00006 0.01123 0.02199 0.03331 0.47560 D20 1.51700 0.00012 0.00793 0.02068 0.02869 1.54569 D21 -0.56798 0.00032 0.00892 0.02086 0.03005 -0.53793 D22 -2.70974 0.00026 0.00776 0.02032 0.02824 -2.68150 D23 0.00866 0.00005 -0.00379 -0.00359 -0.00739 0.00127 D24 -3.13050 0.00004 0.00251 -0.00486 -0.00236 -3.13286 D25 3.14086 -0.00019 -0.02082 -0.00820 -0.02903 3.11183 D26 0.00169 -0.00020 -0.01452 -0.00947 -0.02400 -0.02231 D27 2.12990 -0.00042 -0.04820 -0.04639 -0.09492 2.03497 D28 0.00575 -0.00057 -0.05235 -0.04504 -0.09748 -0.09173 D29 -2.02572 -0.00035 -0.04542 -0.04625 -0.09163 -2.11735 D30 -1.00186 -0.00017 -0.03040 -0.04156 -0.07218 -1.07404 D31 -3.12600 -0.00032 -0.03455 -0.04021 -0.07474 3.08245 D32 1.12572 -0.00010 -0.02762 -0.04142 -0.06889 1.05683 D33 -0.00572 -0.00005 0.00191 -0.00110 0.00080 -0.00492 D34 3.14075 -0.00003 0.00225 -0.00090 0.00136 -3.14107 D35 3.13345 -0.00005 -0.00437 0.00016 -0.00422 3.12923 D36 -0.00326 -0.00003 -0.00403 0.00037 -0.00367 -0.00693 D37 0.94905 -0.00023 -0.01355 -0.02211 -0.03571 0.91334 D38 -1.05921 0.00023 -0.01083 -0.01322 -0.02404 -1.08325 D39 -1.16017 -0.00023 -0.01292 -0.02345 -0.03630 -1.19647 D40 3.11476 0.00024 -0.01020 -0.01456 -0.02463 3.09013 D41 3.11459 -0.00023 -0.01421 -0.01958 -0.03381 3.08078 D42 1.10633 0.00023 -0.01150 -0.01068 -0.02214 1.08419 D43 -1.03817 0.00032 -0.01138 -0.00645 -0.01741 -1.05558 D44 0.90983 0.00071 -0.00924 -0.00573 -0.01492 0.89490 D45 0.63551 -0.00026 0.04172 0.03747 0.07875 0.71426 D46 -1.52274 -0.00041 0.03920 0.04054 0.07968 -1.44306 D47 2.75611 -0.00051 0.03656 0.03800 0.07419 2.83030 Item Value Threshold Converged? Maximum Force 0.002628 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.181417 0.001800 NO RMS Displacement 0.038858 0.001200 NO Predicted change in Energy=-1.000407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.864514 -1.039191 0.144112 2 6 0 -1.609687 -1.398301 0.632283 3 6 0 -0.528693 -0.497291 0.571003 4 6 0 -0.723663 0.774106 0.007143 5 6 0 -1.994092 1.126302 -0.482965 6 6 0 -3.059233 0.230142 -0.413933 7 1 0 0.853644 -0.636998 2.197681 8 1 0 -3.692443 -1.744480 0.195151 9 1 0 -1.462344 -2.387911 1.062017 10 6 0 0.784129 -0.923445 1.128090 11 1 0 -2.147144 2.109012 -0.928633 12 1 0 -4.037760 0.513497 -0.796839 13 1 0 0.543797 2.018080 -1.228219 14 8 0 1.625888 1.445866 0.421870 15 16 0 2.182522 -0.135380 0.258631 16 8 0 2.139925 -0.564663 -1.138614 17 6 0 0.366609 1.799990 -0.151845 18 1 0 0.120711 2.743764 0.382248 19 1 0 0.905473 -2.022121 1.092034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393506 0.000000 3 C 2.435559 1.408589 0.000000 4 C 2.808923 2.428002 1.404422 0.000000 5 C 2.416655 2.786605 2.427817 1.406499 0.000000 6 C 1.400192 2.418177 2.811208 2.434767 1.393698 7 H 4.266568 3.016298 2.139265 3.045910 4.290069 8 H 1.088809 2.156107 3.421412 3.897728 3.403767 9 H 2.151204 1.088903 2.165005 3.414201 3.875490 10 C 3.780767 2.490315 1.488440 2.532121 3.809918 11 H 3.402438 3.876411 3.414836 2.164243 1.089846 12 H 2.161651 3.404835 3.899517 3.420167 2.156530 13 H 4.779830 4.446417 3.273304 2.163341 2.791335 14 O 5.139685 4.313062 2.905222 2.478639 3.745011 15 S 5.128602 4.014404 2.753043 3.055540 4.425598 16 O 5.187964 4.229731 3.169992 3.362320 4.514348 17 C 4.311461 3.840530 2.569353 1.505459 2.477177 18 H 4.824834 4.495943 3.310860 2.175597 2.799494 19 H 4.009677 2.631835 2.157177 3.413204 4.560775 6 7 8 9 10 6 C 0.000000 7 H 4.783625 0.000000 8 H 2.161266 5.089553 0.000000 9 H 3.403335 3.117568 2.477661 0.000000 10 C 4.298841 1.109463 4.645877 2.682474 0.000000 11 H 2.151040 5.130218 4.301191 4.965276 4.692363 12 H 1.088311 5.849497 2.490331 4.301893 5.387092 13 H 4.103853 4.345369 5.841966 5.355608 3.776575 14 O 4.911915 2.843973 6.205993 4.964354 2.611693 15 S 5.297353 2.403633 6.091671 4.359401 1.825517 16 O 5.309249 3.576396 6.098149 4.598190 2.665493 17 C 3.777500 3.419997 5.399961 4.728324 3.038034 18 H 4.130889 3.906730 5.892324 5.413154 3.800635 19 H 4.802033 1.773051 4.692794 2.396093 1.105945 11 12 13 14 15 11 H 0.000000 12 H 2.477391 0.000000 13 H 2.709093 4.841541 0.000000 14 O 4.061944 5.867833 2.054542 0.000000 15 S 5.019253 6.342473 3.087642 1.684289 0.000000 16 O 5.056836 6.280368 3.037468 2.596453 1.462324 17 C 2.649123 4.633524 1.112447 1.428403 2.685458 18 H 2.695271 4.863868 1.816376 1.987880 3.543419 19 H 5.519767 5.867943 4.673072 3.604865 2.425945 16 17 18 19 16 O 0.000000 17 C 3.116078 0.000000 18 H 4.163644 1.111949 0.000000 19 H 2.936638 4.055384 4.881937 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 2.923392 -0.870026 0.146199 2 6 0 1.690516 -1.440544 -0.164264 3 6 0 0.542704 -0.637596 -0.312333 4 6 0 0.648258 0.752243 -0.140260 5 6 0 1.897278 1.317798 0.173320 6 6 0 3.028729 0.516163 0.313294 7 1 0 -0.860522 -1.332215 -1.770042 8 1 0 3.803618 -1.500710 0.259971 9 1 0 1.612963 -2.519424 -0.289624 10 6 0 -0.744174 -1.295929 -0.667293 11 1 0 1.981432 2.395029 0.315645 12 1 0 3.989924 0.964865 0.556591 13 1 0 -0.686190 2.204975 0.747918 14 8 0 -1.756205 1.111308 -0.623250 15 16 0 -2.180986 -0.392569 0.005034 16 8 0 -2.072645 -0.401203 1.463313 17 6 0 -0.516559 1.701783 -0.229610 18 1 0 -0.358942 2.468724 -1.019161 19 1 0 -0.776571 -2.344321 -0.316666 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0974403 0.7512977 0.6292372 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 343.6251254576 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Xyleneprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003449 0.002094 0.000562 Ang= 0.47 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) = -0.779167335151E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-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 0.000114897 0.000135157 0.000215478 2 6 0.000061343 0.000122717 -0.000052203 3 6 -0.000655904 -0.000553274 0.000402579 4 6 -0.000349881 0.000740698 -0.000938183 5 6 -0.000129351 -0.000193661 -0.000224583 6 6 0.000084982 0.000061823 0.000047490 7 1 -0.000159207 -0.000192825 -0.000041022 8 1 0.000047468 -0.000016044 -0.000038146 9 1 0.000004985 0.000101771 -0.000008104 10 6 0.000650008 0.000032068 -0.000028532 11 1 -0.000062604 0.000014399 0.000139233 12 1 0.000019402 0.000022633 0.000035897 13 1 0.000027760 -0.000129679 0.000511503 14 8 -0.000173352 0.001096932 -0.000821434 15 16 0.000123455 -0.000750759 0.000786454 16 8 -0.000004327 0.000311307 -0.000264209 17 6 0.000250572 -0.000371129 0.000544377 18 1 0.000103940 -0.000270582 -0.000240679 19 1 0.000045816 -0.000161553 -0.000025914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096932 RMS 0.000360672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622790 RMS 0.000186700 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= -1.25D-04 DEPred=-1.00D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 4.3829D-01 8.3799D-01 Trust test= 1.25D+00 RLast= 2.79D-01 DXMaxT set to 4.38D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00680 0.01240 0.01611 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02602 0.04425 0.05708 0.05953 0.06787 Eigenvalues --- 0.07118 0.10055 0.10782 0.12159 0.12312 Eigenvalues --- 0.14756 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19668 0.21352 0.22000 0.22727 0.23090 Eigenvalues --- 0.24526 0.24665 0.31744 0.32507 0.32751 Eigenvalues --- 0.33174 0.33444 0.34824 0.34883 0.34937 Eigenvalues --- 0.35006 0.35042 0.38010 0.41468 0.41538 Eigenvalues --- 0.42752 0.44537 0.45834 0.46285 0.55642 Eigenvalues --- 0.92017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.31186508D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35273 -0.39469 0.04196 Iteration 1 RMS(Cart)= 0.03277424 RMS(Int)= 0.00073744 Iteration 2 RMS(Cart)= 0.00086743 RMS(Int)= 0.00023733 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00023733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 -0.00014 0.00015 -0.00107 -0.00085 2.63250 R2 2.64598 0.00000 -0.00006 -0.00035 -0.00031 2.64567 R3 2.05755 -0.00003 0.00007 -0.00024 -0.00017 2.05738 R4 2.66185 -0.00035 0.00087 -0.00154 -0.00071 2.66113 R5 2.05773 -0.00010 0.00014 -0.00036 -0.00022 2.05751 R6 2.65397 0.00062 0.00011 -0.00072 -0.00079 2.65318 R7 2.81274 0.00060 -0.00035 0.00092 0.00070 2.81344 R8 2.65790 0.00002 0.00028 -0.00042 -0.00020 2.65770 R9 2.84491 0.00000 0.00125 -0.00055 0.00049 2.84539 R10 2.63371 -0.00017 0.00020 -0.00095 -0.00070 2.63300 R11 2.05951 -0.00004 0.00010 -0.00014 -0.00004 2.05947 R12 2.05661 -0.00002 0.00004 -0.00019 -0.00015 2.05646 R13 2.09658 -0.00010 0.00090 0.00018 0.00108 2.09766 R14 3.44973 0.00004 -0.00169 -0.00136 -0.00287 3.44686 R15 2.08993 0.00017 0.00033 0.00080 0.00113 2.09106 R16 2.10222 -0.00052 0.00027 -0.00059 -0.00033 2.10190 R17 3.18284 0.00050 0.00488 0.00219 0.00712 3.18996 R18 2.69929 -0.00041 0.00110 -0.00269 -0.00172 2.69757 R19 2.76339 0.00016 0.00015 0.00062 0.00078 2.76417 R20 2.10128 -0.00037 0.00008 -0.00053 -0.00045 2.10083 A1 2.09262 0.00013 -0.00008 0.00022 0.00017 2.09279 A2 2.09598 -0.00009 -0.00001 -0.00027 -0.00030 2.09569 A3 2.09458 -0.00004 0.00010 0.00005 0.00013 2.09471 A4 2.10712 0.00000 0.00032 0.00018 0.00038 2.10750 A5 2.08783 0.00003 -0.00038 0.00014 -0.00018 2.08765 A6 2.08823 -0.00003 0.00006 -0.00032 -0.00020 2.08803 A7 2.08288 -0.00006 -0.00039 -0.00029 -0.00065 2.08223 A8 2.06856 0.00008 -0.00164 -0.00181 -0.00298 2.06558 A9 2.13164 -0.00002 0.00201 0.00207 0.00356 2.13520 A10 2.08517 -0.00004 -0.00006 0.00049 0.00060 2.08577 A11 2.16368 -0.00033 0.00117 -0.00095 -0.00069 2.16300 A12 2.03388 0.00037 -0.00125 0.00051 -0.00009 2.03379 A13 2.10836 -0.00008 0.00036 -0.00043 -0.00024 2.10813 A14 2.08878 0.00007 -0.00022 0.00033 0.00020 2.08898 A15 2.08602 0.00001 -0.00015 0.00011 0.00005 2.08606 A16 2.09021 0.00004 -0.00013 -0.00017 -0.00028 2.08993 A17 2.09589 0.00000 0.00017 0.00014 0.00030 2.09619 A18 2.09707 -0.00004 -0.00004 0.00003 -0.00001 2.09706 A19 1.92002 -0.00010 -0.00058 -0.00315 -0.00362 1.91640 A20 1.95388 0.00004 0.00359 0.00617 0.00937 1.96326 A21 1.94873 0.00000 -0.00076 -0.00230 -0.00296 1.94577 A22 1.87519 0.00004 -0.00189 0.00092 -0.00093 1.87425 A23 1.85568 -0.00004 0.00056 -0.00067 -0.00017 1.85551 A24 1.90634 0.00006 -0.00113 -0.00121 -0.00215 1.90419 A25 2.07736 -0.00015 -0.00541 -0.00913 -0.01539 2.06198 A26 1.67696 0.00016 0.00281 -0.00010 0.00214 1.67910 A27 1.88183 0.00014 0.00072 0.00070 0.00136 1.88318 A28 1.93754 -0.00041 -0.00491 -0.00592 -0.01068 1.92687 A29 1.92957 -0.00013 -0.00038 -0.00214 -0.00232 1.92725 A30 2.01209 0.00056 -0.00211 -0.00254 -0.00585 2.00624 A31 1.94712 -0.00002 -0.00007 0.00260 0.00289 1.95001 A32 1.87214 -0.00021 0.00194 0.00348 0.00582 1.87796 A33 1.91089 0.00001 0.00106 -0.00023 0.00076 1.91165 A34 1.78489 -0.00024 -0.00023 -0.00096 -0.00085 1.78404 D1 -0.00061 0.00007 -0.00136 0.00101 -0.00034 -0.00095 D2 -3.13769 0.00001 -0.00021 -0.00050 -0.00070 -3.13839 D3 3.13973 0.00003 -0.00054 0.00026 -0.00027 3.13946 D4 0.00265 -0.00003 0.00061 -0.00125 -0.00063 0.00202 D5 0.00456 0.00000 0.00170 -0.00020 0.00151 0.00607 D6 3.14073 0.00001 0.00152 0.00110 0.00261 -3.13985 D7 -3.13578 0.00004 0.00088 0.00055 0.00144 -3.13433 D8 0.00039 0.00005 0.00070 0.00185 0.00255 0.00293 D9 -0.00302 -0.00007 -0.00089 -0.00147 -0.00238 -0.00540 D10 3.12351 -0.00003 -0.00246 -0.00389 -0.00633 3.11718 D11 3.13406 -0.00001 -0.00204 0.00004 -0.00202 3.13204 D12 -0.02260 0.00003 -0.00362 -0.00238 -0.00597 -0.02857 D13 0.00267 0.00001 0.00276 0.00113 0.00391 0.00658 D14 -3.10543 -0.00006 0.01023 -0.00038 0.00991 -3.09552 D15 -3.12329 -0.00004 0.00442 0.00367 0.00808 -3.11521 D16 0.05179 -0.00010 0.01189 0.00216 0.01409 0.06588 D17 -1.58039 0.00018 0.01142 0.03009 0.04149 -1.53890 D18 2.61917 0.00017 0.01186 0.02706 0.03904 2.65821 D19 0.47560 0.00006 0.01127 0.02581 0.03715 0.51276 D20 1.54569 0.00022 0.00978 0.02758 0.03737 1.58306 D21 -0.53793 0.00021 0.01022 0.02455 0.03492 -0.50301 D22 -2.68150 0.00011 0.00963 0.02330 0.03304 -2.64846 D23 0.00127 0.00006 -0.00244 -0.00035 -0.00278 -0.00151 D24 -3.13286 -0.00008 -0.00094 -0.00319 -0.00412 -3.13698 D25 3.11183 0.00011 -0.00935 0.00103 -0.00837 3.10346 D26 -0.02231 -0.00003 -0.00784 -0.00182 -0.00970 -0.03201 D27 2.03497 -0.00003 -0.03142 -0.03808 -0.06971 1.96526 D28 -0.09173 -0.00007 -0.03214 -0.03915 -0.07132 -0.16305 D29 -2.11735 -0.00012 -0.03038 -0.03808 -0.06837 -2.18572 D30 -1.07404 -0.00009 -0.02416 -0.03955 -0.06388 -1.13791 D31 3.08245 -0.00013 -0.02488 -0.04062 -0.06549 3.01695 D32 1.05683 -0.00018 -0.02312 -0.03955 -0.06254 0.99429 D33 -0.00492 -0.00006 0.00020 -0.00013 0.00006 -0.00486 D34 -3.14107 -0.00007 0.00038 -0.00143 -0.00105 3.14107 D35 3.12923 0.00008 -0.00130 0.00272 0.00139 3.13062 D36 -0.00693 0.00007 -0.00112 0.00142 0.00029 -0.00664 D37 0.91334 -0.00022 -0.01202 -0.01683 -0.02890 0.88444 D38 -1.08325 0.00012 -0.00802 -0.01057 -0.01856 -1.10181 D39 -1.19647 -0.00014 -0.01225 -0.01728 -0.02951 -1.22598 D40 3.09013 0.00020 -0.00825 -0.01102 -0.01916 3.07097 D41 3.08078 -0.00014 -0.01132 -0.01636 -0.02773 3.05305 D42 1.08419 0.00020 -0.00732 -0.01010 -0.01739 1.06681 D43 -1.05558 0.00024 -0.00565 -0.01591 -0.02114 -1.07673 D44 0.89490 0.00035 -0.00487 -0.01676 -0.02153 0.87337 D45 0.71426 -0.00010 0.02599 0.04350 0.06922 0.78347 D46 -1.44306 -0.00017 0.02643 0.04534 0.07177 -1.37130 D47 2.83030 0.00001 0.02461 0.04468 0.06904 2.89935 Item Value Threshold Converged? Maximum Force 0.000623 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.143906 0.001800 NO RMS Displacement 0.032752 0.001200 NO Predicted change in Energy=-2.706180D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869748 -1.034832 0.153319 2 6 0 -1.612302 -1.398598 0.629882 3 6 0 -0.529636 -0.500561 0.563393 4 6 0 -0.725668 0.771837 0.003215 5 6 0 -1.999344 1.129946 -0.473703 6 6 0 -3.066198 0.236936 -0.398131 7 1 0 0.836069 -0.683454 2.197355 8 1 0 -3.698617 -1.738574 0.208381 9 1 0 -1.464173 -2.389935 1.055047 10 6 0 0.782864 -0.933329 1.117121 11 1 0 -2.153849 2.115254 -0.913036 12 1 0 -4.047558 0.525002 -0.769880 13 1 0 0.578616 1.953278 -1.252264 14 8 0 1.604678 1.462184 0.462690 15 16 0 2.190563 -0.112325 0.297792 16 8 0 2.187723 -0.512712 -1.109075 17 6 0 0.369015 1.790722 -0.172079 18 1 0 0.109336 2.760163 0.306096 19 1 0 0.911354 -2.030022 1.045090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393057 0.000000 3 C 2.435104 1.408211 0.000000 4 C 2.807787 2.426855 1.404004 0.000000 5 C 2.415994 2.785900 2.427790 1.406394 0.000000 6 C 1.400031 2.417767 2.811153 2.434190 1.393325 7 H 4.246720 2.993815 2.137389 3.061233 4.296806 8 H 1.088718 2.155448 3.420695 3.896496 3.403113 9 H 2.150594 1.088786 2.164444 3.412996 3.874667 10 C 3.778993 2.488111 1.488811 2.534571 3.811628 11 H 3.401862 3.875696 3.414732 2.164251 1.089823 12 H 2.161624 3.404415 3.899381 3.419584 2.156121 13 H 4.774482 4.424666 3.247484 2.161755 2.816009 14 O 5.133351 4.308247 2.901346 2.473502 3.738474 15 S 5.145740 4.028221 2.760571 3.061523 4.437766 16 O 5.238727 4.271880 3.190820 3.372700 4.542417 17 C 4.310363 3.839339 2.568748 1.505717 2.477241 18 H 4.827036 4.512668 3.332688 2.177707 2.777089 19 H 4.010286 2.634376 2.155861 3.408191 4.556786 6 7 8 9 10 6 C 0.000000 7 H 4.776124 0.000000 8 H 2.161123 5.062872 0.000000 9 H 3.402743 3.083514 2.476661 0.000000 10 C 4.298929 1.110033 4.643048 2.678568 0.000000 11 H 2.150717 5.142656 4.300683 4.964446 4.694643 12 H 1.088231 5.840776 2.490488 4.301290 5.387066 13 H 4.118257 4.349541 5.835921 5.325426 3.740080 14 O 4.905031 2.864190 6.199554 4.960601 2.615749 15 S 5.314116 2.401913 6.110247 4.372418 1.823997 16 O 5.354540 3.576115 6.155276 4.641523 2.665801 17 C 3.777041 3.457442 5.398732 4.726976 3.042000 18 H 4.116628 3.995435 5.894802 5.436945 3.841001 19 H 4.800303 1.773874 4.694343 2.402659 1.106541 11 12 13 14 15 11 H 0.000000 12 H 2.477000 0.000000 13 H 2.758201 4.865609 0.000000 14 O 4.055323 5.860488 2.057923 0.000000 15 S 5.030122 6.360838 3.044300 1.688056 0.000000 16 O 5.078768 6.330137 2.948022 2.590483 1.462734 17 C 2.649373 4.633091 1.112275 1.427492 2.675893 18 H 2.650320 4.840810 1.816527 1.986283 3.547219 19 H 5.514802 5.866266 4.610339 3.607685 2.423302 16 17 18 19 16 O 0.000000 17 C 3.080823 0.000000 18 H 4.127240 1.111711 0.000000 19 H 2.927759 4.046445 4.912761 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 2.933805 -0.865269 0.144411 2 6 0 1.699206 -1.441901 -0.145189 3 6 0 0.547705 -0.644029 -0.288386 4 6 0 0.651533 0.747109 -0.129700 5 6 0 1.902779 1.319619 0.161086 6 6 0 3.037878 0.522752 0.294914 7 1 0 -0.839257 -1.393572 -1.731631 8 1 0 3.816614 -1.492790 0.254748 9 1 0 1.623185 -2.522128 -0.258266 10 6 0 -0.737971 -1.312954 -0.629171 11 1 0 1.986014 2.398687 0.289142 12 1 0 4.001057 0.976702 0.519554 13 1 0 -0.714009 2.146142 0.792899 14 8 0 -1.739066 1.103505 -0.655276 15 16 0 -2.187695 -0.392383 -0.014506 16 8 0 -2.115756 -0.363672 1.446176 17 6 0 -0.519209 1.691115 -0.203174 18 1 0 -0.353253 2.494993 -0.952934 19 1 0 -0.773008 -2.347218 -0.237375 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1159091 0.7474132 0.6256036 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 343.5697656153 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Xyleneprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004591 0.001823 0.000185 Ang= 0.57 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) = -0.779518543695E-01 A.U. after 15 cycles NFock= 14 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 -0.000281896 0.000009675 0.000076222 2 6 0.000025182 -0.000275431 0.000169234 3 6 -0.000193905 -0.000378623 0.000380796 4 6 -0.000328718 0.001061727 -0.001135995 5 6 -0.000019964 0.000027156 -0.000215476 6 6 -0.000227130 0.000037762 0.000040382 7 1 -0.000099105 -0.000235664 -0.000148914 8 1 -0.000039468 -0.000037404 -0.000031929 9 1 -0.000013117 0.000001220 0.000060043 10 6 0.000679527 -0.000177933 0.000164282 11 1 -0.000019993 0.000014043 0.000070582 12 1 -0.000037001 -0.000003825 -0.000013388 13 1 0.000009780 0.000050298 0.000321063 14 8 0.000322426 0.000322554 -0.000733751 15 16 0.000149635 -0.000067992 0.000884817 16 8 0.000013495 0.000104326 -0.000353950 17 6 -0.000051762 -0.000121789 0.000713741 18 1 0.000060243 -0.000235114 -0.000239242 19 1 0.000051771 -0.000094986 -0.000008518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135995 RMS 0.000330352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001023013 RMS 0.000197732 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 9 10 11 DE= -3.51D-05 DEPred=-2.71D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 7.3711D-01 7.0780D-01 Trust test= 1.30D+00 RLast= 2.36D-01 DXMaxT set to 7.08D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00066 0.00258 0.01288 0.01615 0.01742 Eigenvalues --- 0.02016 0.02100 0.02119 0.02121 0.02138 Eigenvalues --- 0.02560 0.04119 0.05254 0.05965 0.06791 Eigenvalues --- 0.07143 0.10131 0.10857 0.12080 0.12285 Eigenvalues --- 0.14704 0.15990 0.16001 0.16003 0.16016 Eigenvalues --- 0.19520 0.21402 0.22000 0.22750 0.23110 Eigenvalues --- 0.24231 0.24678 0.31370 0.32541 0.32773 Eigenvalues --- 0.33194 0.33641 0.34844 0.34917 0.34990 Eigenvalues --- 0.35014 0.35163 0.38135 0.40748 0.41595 Eigenvalues --- 0.42688 0.44315 0.45837 0.46382 0.57625 Eigenvalues --- 0.92148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.13490697D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72066 0.93207 -0.92889 0.27616 Iteration 1 RMS(Cart)= 0.01507005 RMS(Int)= 0.00028569 Iteration 2 RMS(Cart)= 0.00015767 RMS(Int)= 0.00025189 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00038 0.00083 -0.00121 -0.00030 2.63219 R2 2.64567 0.00023 0.00038 -0.00141 -0.00091 2.64476 R3 2.05738 0.00005 0.00022 -0.00023 -0.00001 2.05737 R4 2.66113 0.00033 0.00196 -0.00241 -0.00049 2.66064 R5 2.05751 0.00002 0.00034 -0.00049 -0.00015 2.05736 R6 2.65318 0.00102 0.00084 0.00038 0.00101 2.65419 R7 2.81344 0.00083 0.00035 -0.00147 -0.00103 2.81242 R8 2.65770 0.00022 0.00075 -0.00090 -0.00022 2.65748 R9 2.84539 0.00011 0.00146 -0.00001 0.00126 2.84665 R10 2.63300 0.00030 0.00070 -0.00076 -0.00001 2.63299 R11 2.05947 -0.00001 0.00023 -0.00022 0.00001 2.05947 R12 2.05646 0.00004 0.00015 -0.00021 -0.00006 2.05640 R13 2.09766 -0.00020 0.00122 -0.00033 0.00090 2.09856 R14 3.44686 0.00015 -0.00185 -0.00190 -0.00359 3.44326 R15 2.09106 0.00010 0.00041 0.00080 0.00121 2.09227 R16 2.10190 -0.00030 0.00014 -0.00100 -0.00085 2.10104 R17 3.18996 0.00011 0.00565 0.00073 0.00645 3.19641 R18 2.69757 0.00011 0.00198 -0.00082 0.00106 2.69863 R19 2.76417 0.00031 -0.00002 -0.00013 -0.00014 2.76402 R20 2.10083 -0.00032 0.00025 -0.00094 -0.00069 2.10014 A1 2.09279 0.00008 -0.00011 0.00021 0.00013 2.09292 A2 2.09569 -0.00003 0.00000 -0.00041 -0.00043 2.09526 A3 2.09471 -0.00005 0.00011 0.00020 0.00030 2.09500 A4 2.10750 -0.00002 0.00037 0.00011 0.00035 2.10784 A5 2.08765 0.00001 -0.00057 0.00012 -0.00039 2.08727 A6 2.08803 0.00001 0.00019 -0.00022 0.00004 2.08807 A7 2.08223 -0.00010 -0.00063 0.00028 -0.00029 2.08195 A8 2.06558 0.00009 -0.00134 -0.00145 -0.00224 2.06334 A9 2.13520 0.00001 0.00196 0.00116 0.00249 2.13770 A10 2.08577 -0.00006 -0.00005 -0.00059 -0.00047 2.08530 A11 2.16300 -0.00044 0.00161 0.00000 0.00068 2.16367 A12 2.03379 0.00050 -0.00178 0.00091 -0.00016 2.03363 A13 2.10813 0.00002 0.00054 0.00002 0.00039 2.10851 A14 2.08898 0.00000 -0.00028 0.00025 0.00005 2.08903 A15 2.08606 -0.00001 -0.00027 -0.00025 -0.00043 2.08563 A16 2.08993 0.00008 -0.00013 -0.00002 -0.00013 2.08980 A17 2.09619 -0.00005 0.00026 0.00017 0.00042 2.09660 A18 2.09706 -0.00003 -0.00013 -0.00014 -0.00028 2.09678 A19 1.91640 -0.00010 0.00022 -0.00182 -0.00147 1.91493 A20 1.96326 0.00006 0.00322 0.00498 0.00771 1.97096 A21 1.94577 0.00005 -0.00002 -0.00281 -0.00267 1.94310 A22 1.87425 0.00001 -0.00280 0.00234 -0.00042 1.87383 A23 1.85551 -0.00006 0.00068 -0.00076 -0.00014 1.85537 A24 1.90419 0.00004 -0.00154 -0.00207 -0.00337 1.90082 A25 2.06198 0.00013 -0.00392 0.00556 0.00076 2.06273 A26 1.67910 0.00012 0.00378 0.00877 0.01187 1.69097 A27 1.88318 0.00003 0.00070 0.00095 0.00167 1.88485 A28 1.92687 -0.00027 -0.00523 -0.00693 -0.01201 1.91485 A29 1.92725 -0.00006 -0.00033 -0.00002 -0.00016 1.92709 A30 2.00624 0.00043 -0.00140 0.00713 0.00453 2.01077 A31 1.95001 -0.00002 -0.00078 -0.00216 -0.00257 1.94744 A32 1.87796 -0.00021 0.00102 -0.00450 -0.00309 1.87488 A33 1.91165 -0.00006 0.00138 -0.00044 0.00086 1.91251 A34 1.78404 -0.00010 0.00035 -0.00032 0.00038 1.78442 D1 -0.00095 0.00005 -0.00192 0.00310 0.00120 0.00025 D2 -3.13839 -0.00002 0.00012 0.00119 0.00131 -3.13707 D3 3.13946 0.00002 -0.00066 0.00168 0.00104 3.14049 D4 0.00202 -0.00004 0.00138 -0.00023 0.00115 0.00317 D5 0.00607 -0.00001 0.00248 -0.00164 0.00085 0.00692 D6 -3.13985 -0.00001 0.00191 0.00003 0.00193 -3.13792 D7 -3.13433 0.00002 0.00122 -0.00022 0.00102 -3.13332 D8 0.00293 0.00002 0.00064 0.00145 0.00209 0.00502 D9 -0.00540 -0.00003 -0.00110 -0.00177 -0.00290 -0.00830 D10 3.11718 -0.00004 -0.00223 -0.00257 -0.00478 3.11240 D11 3.13204 0.00003 -0.00314 0.00014 -0.00301 3.12902 D12 -0.02857 0.00002 -0.00427 -0.00065 -0.00490 -0.03347 D13 0.00658 -0.00001 0.00351 -0.00099 0.00253 0.00911 D14 -3.09552 -0.00011 0.01196 -0.01094 0.00109 -3.09443 D15 -3.11521 0.00000 0.00471 -0.00014 0.00456 -3.11065 D16 0.06588 -0.00010 0.01316 -0.01008 0.00311 0.06899 D17 -1.53890 0.00017 0.00723 0.01748 0.02470 -1.51421 D18 2.65821 0.00019 0.00853 0.01254 0.02122 2.67943 D19 0.51276 0.00007 0.00820 0.01368 0.02197 0.53472 D20 1.58306 0.00016 0.00605 0.01665 0.02271 1.60578 D21 -0.50301 0.00018 0.00735 0.01171 0.01924 -0.48377 D22 -2.64846 0.00006 0.00702 0.01285 0.01998 -2.62848 D23 -0.00151 0.00005 -0.00298 0.00245 -0.00052 -0.00203 D24 -3.13698 -0.00004 -0.00109 -0.00133 -0.00240 -3.13938 D25 3.10346 0.00012 -0.01075 0.01166 0.00084 3.10430 D26 -0.03201 0.00002 -0.00886 0.00788 -0.00104 -0.03305 D27 1.96526 0.00006 -0.02891 0.01406 -0.01505 1.95021 D28 -0.16305 0.00007 -0.02895 0.01483 -0.01414 -0.17720 D29 -2.18572 -0.00007 -0.02791 0.01200 -0.01584 -2.20155 D30 -1.13791 -0.00002 -0.02071 0.00442 -0.01645 -1.15437 D31 3.01695 -0.00001 -0.02075 0.00518 -0.01554 3.00141 D32 0.99429 -0.00015 -0.01971 0.00236 -0.01723 0.97705 D33 -0.00486 -0.00004 -0.00003 -0.00113 -0.00119 -0.00605 D34 3.14107 -0.00004 0.00054 -0.00280 -0.00226 3.13880 D35 3.13062 0.00005 -0.00191 0.00264 0.00069 3.13131 D36 -0.00664 0.00006 -0.00134 0.00097 -0.00038 -0.00702 D37 0.88444 -0.00024 -0.01142 -0.01570 -0.02721 0.85723 D38 -1.10181 0.00000 -0.00746 -0.01196 -0.01941 -1.12122 D39 -1.22598 -0.00015 -0.01181 -0.01806 -0.02984 -1.25582 D40 3.07097 0.00008 -0.00785 -0.01432 -0.02204 3.04892 D41 3.05305 -0.00011 -0.01032 -0.01736 -0.02775 3.02530 D42 1.06681 0.00013 -0.00635 -0.01362 -0.01996 1.04685 D43 -1.07673 0.00022 -0.00225 0.02542 0.02362 -1.05311 D44 0.87337 0.00024 -0.00113 0.02852 0.02742 0.90079 D45 0.78347 -0.00013 0.02031 -0.02481 -0.00480 0.77867 D46 -1.37130 -0.00018 0.02092 -0.02624 -0.00533 -1.37663 D47 2.89935 0.00001 0.01884 -0.02385 -0.00527 2.89408 Item Value Threshold Converged? Maximum Force 0.001023 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.072983 0.001800 NO RMS Displacement 0.015054 0.001200 NO Predicted change in Energy=-3.865936D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.873025 -1.032238 0.159078 2 6 0 -1.613821 -1.398239 0.628767 3 6 0 -0.530355 -0.501849 0.558698 4 6 0 -0.726801 0.770963 -0.001739 5 6 0 -2.002385 1.130714 -0.471924 6 6 0 -3.070466 0.239708 -0.390385 7 1 0 0.824249 -0.709234 2.197415 8 1 0 -3.702382 -1.735078 0.218102 9 1 0 -1.465152 -2.390530 1.051307 10 6 0 0.780760 -0.937990 1.111594 11 1 0 -2.158248 2.116675 -0.909314 12 1 0 -4.053583 0.530463 -0.755237 13 1 0 0.584128 1.939048 -1.262993 14 8 0 1.604124 1.474050 0.460275 15 16 0 2.196259 -0.104443 0.323180 16 8 0 2.226344 -0.499551 -1.084781 17 6 0 0.368521 1.789170 -0.182622 18 1 0 0.102457 2.762755 0.282602 19 1 0 0.912501 -2.033416 1.019193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392896 0.000000 3 C 2.434976 1.407950 0.000000 4 C 2.807788 2.426887 1.404539 0.000000 5 C 2.415478 2.785337 2.427821 1.406276 0.000000 6 C 1.399549 2.417303 2.811197 2.434347 1.393319 7 H 4.234263 2.979861 2.136202 3.071322 4.301237 8 H 1.088715 2.155039 3.420323 3.896492 3.402776 9 H 2.150148 1.088707 2.164168 3.413078 3.874017 10 C 3.777078 2.485754 1.488267 2.536290 3.812212 11 H 3.401179 3.875140 3.414932 2.164181 1.089827 12 H 2.161417 3.404085 3.899388 3.419515 2.155917 13 H 4.775221 4.421224 3.243241 2.161879 2.822985 14 O 5.139753 4.316666 2.910304 2.478103 3.740826 15 S 5.156101 4.035344 2.765470 3.068580 4.448192 16 O 5.275842 4.300088 3.209426 3.392381 4.573347 17 C 4.311000 3.840262 2.570273 1.506385 2.477591 18 H 4.823974 4.514345 3.336813 2.176179 2.768254 19 H 4.009035 2.634044 2.153970 3.405018 4.553208 6 7 8 9 10 6 C 0.000000 7 H 4.771374 0.000000 8 H 2.160868 5.045832 0.000000 9 H 3.402008 3.062952 2.475691 0.000000 10 C 4.298239 1.110508 4.640285 2.675375 0.000000 11 H 2.150450 5.151002 4.300164 4.963800 4.696043 12 H 1.088198 5.835088 2.490664 4.300671 5.386305 13 H 4.123744 4.364114 5.836695 5.319848 3.735596 14 O 4.909075 2.896997 6.206138 4.970388 2.630605 15 S 5.325975 2.400196 6.120782 4.377476 1.822096 16 O 5.393040 3.575284 6.194661 4.665385 2.665709 17 C 3.777649 3.480559 5.399366 4.728090 3.046693 18 H 4.109273 4.030161 5.891643 5.441015 3.852640 19 H 4.797711 1.774670 4.693389 2.404537 1.107182 11 12 13 14 15 11 H 0.000000 12 H 2.476308 0.000000 13 H 2.770788 4.873427 0.000000 14 O 4.055143 5.863230 2.055788 0.000000 15 S 5.041244 6.373901 3.048077 1.691467 0.000000 16 O 5.108823 6.372363 2.945403 2.582529 1.462659 17 C 2.649511 4.633275 1.111824 1.428051 2.679969 18 H 2.636072 4.830415 1.816415 1.986789 3.550560 19 H 5.511070 5.863793 4.593111 3.618432 2.419380 16 17 18 19 16 O 0.000000 17 C 3.082797 0.000000 18 H 4.125926 1.111346 0.000000 19 H 2.916441 4.043814 4.919552 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 2.940220 -0.865516 0.142738 2 6 0 1.703751 -1.443124 -0.135964 3 6 0 0.551617 -0.646111 -0.276247 4 6 0 0.656265 0.746022 -0.122156 5 6 0 1.909586 1.318996 0.158022 6 6 0 3.045638 0.522628 0.286550 7 1 0 -0.824479 -1.424095 -1.713069 8 1 0 3.823386 -1.493089 0.249842 9 1 0 1.627017 -2.523877 -0.242584 10 6 0 -0.732951 -1.318809 -0.611358 11 1 0 1.994413 2.398613 0.280313 12 1 0 4.010537 0.977810 0.500914 13 1 0 -0.713134 2.136793 0.807480 14 8 0 -1.736705 1.112431 -0.651716 15 16 0 -2.191326 -0.393718 -0.030513 16 8 0 -2.150579 -0.357244 1.431123 17 6 0 -0.514859 1.690930 -0.191542 18 1 0 -0.343446 2.500545 -0.933318 19 1 0 -0.770407 -2.344798 -0.196878 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1233422 0.7441294 0.6217991 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 343.3582080478 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Xyleneprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000682 0.001248 0.000384 Ang= 0.17 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) = -0.779608211985E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-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 -0.000495573 -0.000281805 0.000049598 2 6 0.000030402 -0.000429935 0.000223145 3 6 -0.000311812 0.000409526 -0.000072619 4 6 0.000398601 0.000737102 -0.000754397 5 6 0.000120428 0.000209461 -0.000166261 6 6 -0.000331506 0.000272873 -0.000036747 7 1 -0.000089602 -0.000283010 -0.000252062 8 1 -0.000090288 -0.000045078 -0.000033062 9 1 -0.000018977 -0.000051002 0.000147531 10 6 0.000842793 -0.000060498 0.000523597 11 1 0.000013799 0.000023809 0.000005275 12 1 -0.000069489 -0.000025271 -0.000073167 13 1 -0.000135002 0.000095819 0.000021727 14 8 -0.000447351 -0.001375281 0.000145846 15 16 0.000035137 0.002061911 0.000053262 16 8 -0.000004478 -0.000501194 -0.000432221 17 6 0.000259883 -0.000646348 0.000733977 18 1 0.000219005 -0.000031324 -0.000161390 19 1 0.000074033 -0.000079755 0.000077970 ------------------------------------------------------------------- Cartesian Forces: Max 0.002061911 RMS 0.000449461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001323275 RMS 0.000268070 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= -8.97D-06 DEPred=-3.87D-05 R= 2.32D-01 Trust test= 2.32D-01 RLast= 9.99D-02 DXMaxT set to 7.08D-01 ITU= 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00617 0.01480 0.01614 0.01747 Eigenvalues --- 0.02018 0.02106 0.02119 0.02121 0.02136 Eigenvalues --- 0.02535 0.04385 0.05730 0.06368 0.06823 Eigenvalues --- 0.07162 0.10182 0.10921 0.12090 0.12312 Eigenvalues --- 0.14984 0.15989 0.16001 0.16003 0.16019 Eigenvalues --- 0.19588 0.21496 0.22001 0.22759 0.23027 Eigenvalues --- 0.24186 0.24675 0.32165 0.32592 0.32811 Eigenvalues --- 0.33194 0.33627 0.34861 0.34920 0.34998 Eigenvalues --- 0.35023 0.35922 0.38059 0.40379 0.41650 Eigenvalues --- 0.43844 0.45142 0.45845 0.46439 0.57438 Eigenvalues --- 0.92199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.29437846D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65655 0.74487 -0.39786 -0.35599 0.35243 Iteration 1 RMS(Cart)= 0.01043158 RMS(Int)= 0.00012757 Iteration 2 RMS(Cart)= 0.00008589 RMS(Int)= 0.00010702 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63219 0.00066 0.00032 0.00069 0.00099 2.63318 R2 2.64476 0.00054 0.00091 -0.00003 0.00084 2.64561 R3 2.05737 0.00010 0.00000 0.00014 0.00015 2.05752 R4 2.66064 0.00067 0.00018 0.00069 0.00088 2.66152 R5 2.05736 0.00010 -0.00001 0.00019 0.00018 2.05754 R6 2.65419 0.00030 0.00006 0.00044 0.00058 2.65477 R7 2.81242 0.00104 0.00275 0.00018 0.00284 2.81526 R8 2.65748 0.00023 0.00031 -0.00014 0.00018 2.65766 R9 2.84665 -0.00060 -0.00148 0.00013 -0.00122 2.84543 R10 2.63299 0.00045 -0.00005 0.00072 0.00066 2.63365 R11 2.05947 0.00002 0.00004 -0.00006 -0.00003 2.05945 R12 2.05640 0.00008 0.00003 0.00009 0.00013 2.05652 R13 2.09856 -0.00031 -0.00010 -0.00066 -0.00076 2.09779 R14 3.44326 0.00023 0.00090 -0.00010 0.00067 3.44393 R15 2.09227 0.00008 0.00026 0.00003 0.00029 2.09256 R16 2.10104 -0.00003 -0.00062 0.00091 0.00029 2.10133 R17 3.19641 -0.00132 -0.00178 -0.00078 -0.00257 3.19384 R18 2.69863 -0.00056 -0.00201 -0.00003 -0.00195 2.69668 R19 2.76402 0.00055 0.00022 0.00056 0.00077 2.76480 R20 2.10014 -0.00015 0.00001 -0.00034 -0.00033 2.09981 A1 2.09292 -0.00007 0.00019 -0.00027 -0.00009 2.09283 A2 2.09526 0.00008 -0.00009 0.00036 0.00028 2.09554 A3 2.09500 0.00000 -0.00010 -0.00009 -0.00019 2.09481 A4 2.10784 -0.00007 -0.00015 0.00011 0.00000 2.10784 A5 2.08727 0.00003 0.00020 -0.00017 0.00002 2.08728 A6 2.08807 0.00004 -0.00005 0.00006 -0.00001 2.08806 A7 2.08195 -0.00001 -0.00031 0.00004 -0.00029 2.08166 A8 2.06334 0.00027 0.00110 -0.00129 -0.00036 2.06299 A9 2.13770 -0.00026 -0.00078 0.00123 0.00063 2.13833 A10 2.08530 0.00010 0.00082 -0.00026 0.00050 2.08580 A11 2.16367 -0.00034 -0.00183 -0.00067 -0.00202 2.16165 A12 2.03363 0.00024 0.00093 0.00096 0.00166 2.03529 A13 2.10851 0.00004 -0.00056 0.00037 -0.00013 2.10838 A14 2.08903 -0.00004 0.00037 -0.00045 -0.00011 2.08893 A15 2.08563 0.00000 0.00019 0.00008 0.00024 2.08587 A16 2.08980 0.00002 0.00000 0.00005 0.00005 2.08984 A17 2.09660 -0.00004 0.00003 -0.00032 -0.00029 2.09632 A18 2.09678 0.00002 -0.00004 0.00027 0.00024 2.09702 A19 1.91493 -0.00009 -0.00047 -0.00093 -0.00143 1.91349 A20 1.97096 -0.00005 -0.00026 0.00272 0.00248 1.97344 A21 1.94310 0.00014 0.00072 -0.00144 -0.00072 1.94238 A22 1.87383 0.00010 0.00051 0.00052 0.00106 1.87489 A23 1.85537 -0.00011 -0.00072 -0.00062 -0.00133 1.85404 A24 1.90082 0.00001 0.00020 -0.00036 -0.00022 1.90059 A25 2.06273 0.00042 -0.00332 -0.00123 -0.00417 2.05857 A26 1.69097 -0.00021 -0.00464 0.00138 -0.00304 1.68793 A27 1.88485 -0.00018 -0.00046 -0.00035 -0.00086 1.88399 A28 1.91485 0.00033 0.00133 -0.00013 0.00115 1.91600 A29 1.92709 -0.00006 -0.00138 0.00077 -0.00066 1.92643 A30 2.01077 0.00039 -0.00240 -0.00083 -0.00268 2.00810 A31 1.94744 0.00002 0.00231 0.00005 0.00217 1.94960 A32 1.87488 -0.00012 0.00175 0.00204 0.00359 1.87846 A33 1.91251 -0.00010 -0.00064 -0.00123 -0.00183 1.91068 A34 1.78442 -0.00015 0.00048 -0.00092 -0.00057 1.78385 D1 0.00025 -0.00001 0.00033 -0.00031 0.00002 0.00027 D2 -3.13707 -0.00007 -0.00019 -0.00058 -0.00077 -3.13784 D3 3.14049 -0.00001 -0.00001 -0.00074 -0.00075 3.13975 D4 0.00317 -0.00007 -0.00052 -0.00101 -0.00153 0.00164 D5 0.00692 -0.00001 -0.00011 -0.00141 -0.00152 0.00541 D6 -3.13792 -0.00002 0.00008 -0.00162 -0.00153 -3.13946 D7 -3.13332 -0.00001 0.00023 -0.00098 -0.00076 -3.13407 D8 0.00502 -0.00002 0.00042 -0.00119 -0.00077 0.00425 D9 -0.00830 0.00002 -0.00018 0.00246 0.00229 -0.00601 D10 3.11240 -0.00006 0.00007 0.00129 0.00134 3.11374 D11 3.12902 0.00008 0.00033 0.00273 0.00307 3.13210 D12 -0.03347 0.00000 0.00059 0.00156 0.00213 -0.03134 D13 0.00911 -0.00002 -0.00018 -0.00288 -0.00306 0.00605 D14 -3.09443 -0.00015 -0.00375 -0.00383 -0.00766 -3.10209 D15 -3.11065 0.00005 -0.00044 -0.00163 -0.00206 -3.11271 D16 0.06899 -0.00007 -0.00401 -0.00258 -0.00666 0.06233 D17 -1.51421 0.00015 0.00419 0.01518 0.01935 -1.49486 D18 2.67943 0.00012 0.00406 0.01339 0.01738 2.69681 D19 0.53472 0.00004 0.00345 0.01296 0.01638 0.55111 D20 1.60578 0.00007 0.00445 0.01395 0.01836 1.62414 D21 -0.48377 0.00004 0.00431 0.01217 0.01639 -0.46738 D22 -2.62848 -0.00004 0.00371 0.01173 0.01540 -2.61308 D23 -0.00203 0.00001 0.00040 0.00120 0.00160 -0.00044 D24 -3.13938 -0.00002 -0.00174 0.00255 0.00081 -3.13857 D25 3.10430 0.00011 0.00373 0.00205 0.00579 3.11008 D26 -0.03305 0.00008 0.00160 0.00340 0.00500 -0.02805 D27 1.95021 0.00027 -0.00582 -0.00677 -0.01246 1.93775 D28 -0.17720 0.00019 -0.00530 -0.00947 -0.01474 -0.19194 D29 -2.20155 0.00011 -0.00600 -0.00776 -0.01376 -2.21532 D30 -1.15437 0.00015 -0.00931 -0.00767 -0.01691 -1.17127 D31 3.00141 0.00007 -0.00879 -0.01037 -0.01919 2.98222 D32 0.97705 -0.00002 -0.00950 -0.00867 -0.01821 0.95884 D33 -0.00605 0.00001 -0.00025 0.00096 0.00071 -0.00534 D34 3.13880 0.00002 -0.00045 0.00117 0.00072 3.13953 D35 3.13131 0.00004 0.00188 -0.00039 0.00149 3.13280 D36 -0.00702 0.00005 0.00168 -0.00018 0.00150 -0.00552 D37 0.85723 -0.00004 0.00249 -0.00971 -0.00722 0.85001 D38 -1.12122 -0.00026 0.00303 -0.01003 -0.00700 -1.12822 D39 -1.25582 0.00004 0.00292 -0.01058 -0.00769 -1.26350 D40 3.04892 -0.00018 0.00346 -0.01090 -0.00747 3.04145 D41 3.02530 0.00012 0.00339 -0.00994 -0.00657 3.01873 D42 1.04685 -0.00011 0.00393 -0.01026 -0.00635 1.04050 D43 -1.05311 -0.00016 -0.01257 -0.00083 -0.01346 -1.06656 D44 0.90079 -0.00036 -0.01479 -0.00064 -0.01541 0.88539 D45 0.77867 0.00024 0.01471 0.01021 0.02516 0.80383 D46 -1.37663 0.00014 0.01683 0.00820 0.02509 -1.35154 D47 2.89408 0.00037 0.01664 0.00920 0.02600 2.92008 Item Value Threshold Converged? Maximum Force 0.001323 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.037074 0.001800 NO RMS Displacement 0.010434 0.001200 NO Predicted change in Energy=-1.656980D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.876536 -1.029811 0.165193 2 6 0 -1.616215 -1.397052 0.632469 3 6 0 -0.530610 -0.503073 0.555669 4 6 0 -0.727055 0.769304 -0.006522 5 6 0 -2.003065 1.130085 -0.475052 6 6 0 -3.072777 0.240966 -0.388527 7 1 0 0.821812 -0.727962 2.193831 8 1 0 -3.707359 -1.730650 0.228649 9 1 0 -1.468593 -2.387927 1.058923 10 6 0 0.782801 -0.941692 1.105194 11 1 0 -2.158092 2.115342 -0.914287 12 1 0 -4.056186 0.531900 -0.752647 13 1 0 0.596590 1.925182 -1.264148 14 8 0 1.594232 1.476306 0.478607 15 16 0 2.199196 -0.094974 0.331746 16 8 0 2.239100 -0.480265 -1.079114 17 6 0 0.369230 1.786012 -0.184596 18 1 0 0.098953 2.764985 0.266252 19 1 0 0.917697 -2.035696 0.999574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393421 0.000000 3 C 2.435835 1.408416 0.000000 4 C 2.808303 2.427347 1.404846 0.000000 5 C 2.416198 2.786158 2.428520 1.406373 0.000000 6 C 1.399996 2.418079 2.812065 2.434642 1.393665 7 H 4.228979 2.971449 2.136164 3.079342 4.307575 8 H 1.088792 2.155746 3.421347 3.897087 3.403471 9 H 2.150706 1.088801 2.164660 3.413672 3.874938 10 C 3.779168 2.487187 1.489770 2.538323 3.814510 11 H 3.401973 3.875951 3.415489 2.164191 1.089813 12 H 2.161699 3.404829 3.900326 3.419967 2.156430 13 H 4.778870 4.419378 3.237087 2.160952 2.830735 14 O 5.134843 4.311245 2.904967 2.474586 3.737630 15 S 5.163788 4.042672 2.769210 3.069909 4.450920 16 O 5.293395 4.316651 3.216260 3.392632 4.577563 17 C 4.311172 3.839464 2.568582 1.505737 2.478384 18 H 4.823300 4.516467 3.340706 2.177025 2.764220 19 H 4.013003 2.638814 2.154896 3.403742 4.552750 6 7 8 9 10 6 C 0.000000 7 H 4.772339 0.000000 8 H 2.161219 5.037927 0.000000 9 H 3.402880 3.047861 2.476578 0.000000 10 C 4.300624 1.110105 4.642448 2.676287 0.000000 11 H 2.150897 5.159904 4.300951 4.964715 4.698150 12 H 1.088264 5.836424 2.490734 4.301489 5.388770 13 H 4.131290 4.364346 5.841021 5.316442 3.723898 14 O 4.904994 2.897831 6.201122 4.964873 2.626355 15 S 5.331542 2.401087 6.129718 4.386239 1.822450 16 O 5.404917 3.575224 6.215632 4.685869 2.665506 17 C 3.778381 3.490245 5.399653 4.727123 3.045483 18 H 4.106006 4.054475 5.890684 5.444082 3.861467 19 H 4.799364 1.773587 4.698778 2.412876 1.107337 11 12 13 14 15 11 H 0.000000 12 H 2.477130 0.000000 13 H 2.783315 4.883768 0.000000 14 O 4.053204 5.859617 2.057662 0.000000 15 S 5.042227 6.379551 3.032532 1.690109 0.000000 16 O 5.108781 6.384488 2.918604 2.582735 1.463068 17 C 2.651088 4.634628 1.111977 1.427020 2.674601 18 H 2.628681 4.825972 1.815223 1.985359 3.548898 19 H 5.509488 5.865350 4.573412 3.614313 2.419635 16 17 18 19 16 O 0.000000 17 C 3.071252 0.000000 18 H 4.113622 1.111172 0.000000 19 H 2.913145 4.038381 4.924900 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 2.945210 -0.862800 0.139159 2 6 0 1.708189 -1.443282 -0.133679 3 6 0 0.553213 -0.648523 -0.267934 4 6 0 0.656454 0.744313 -0.116473 5 6 0 1.909685 1.320161 0.158657 6 6 0 3.048151 0.525975 0.283019 7 1 0 -0.819841 -1.448932 -1.695262 8 1 0 3.830408 -1.488296 0.242351 9 1 0 1.633441 -2.524193 -0.241070 10 6 0 -0.732899 -1.325306 -0.595493 11 1 0 1.992636 2.400070 0.279518 12 1 0 4.012995 0.982941 0.494153 13 1 0 -0.725323 2.122706 0.811127 14 8 0 -1.728894 1.103777 -0.668266 15 16 0 -2.194165 -0.392137 -0.034047 16 8 0 -2.162408 -0.341589 1.427803 17 6 0 -0.516779 1.685274 -0.189701 18 1 0 -0.343002 2.502505 -0.922257 19 1 0 -0.771581 -2.344987 -0.165436 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1298244 0.7425902 0.6209102 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 343.3432525022 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Xyleneprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002186 0.000519 -0.000041 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) = -0.779874874390E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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 -0.000020236 0.000017776 -0.000029393 2 6 0.000023839 -0.000026257 0.000044080 3 6 -0.000060627 0.000113864 0.000071500 4 6 -0.000058356 0.000268249 -0.000242771 5 6 0.000033162 -0.000120452 -0.000045824 6 6 0.000012461 0.000018477 0.000067062 7 1 -0.000001134 -0.000139054 -0.000132071 8 1 -0.000003908 0.000008407 0.000004657 9 1 -0.000022291 0.000028956 0.000062365 10 6 0.000050128 -0.000204365 0.000130201 11 1 0.000001557 -0.000009037 0.000008574 12 1 0.000002623 -0.000014424 -0.000028901 13 1 0.000002313 0.000087636 0.000016076 14 8 0.000175198 -0.000726544 0.000046441 15 16 -0.000030625 0.001071777 0.000257729 16 8 0.000010627 -0.000314116 -0.000272721 17 6 -0.000155558 -0.000087915 0.000142238 18 1 0.000049301 0.000026741 -0.000065287 19 1 -0.000008474 0.000000280 -0.000033957 ------------------------------------------------------------------- Cartesian Forces: Max 0.001071777 RMS 0.000201171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000580969 RMS 0.000092353 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= -2.67D-05 DEPred=-1.66D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 7.94D-02 DXNew= 1.1904D+00 2.3828D-01 Trust test= 1.61D+00 RLast= 7.94D-02 DXMaxT set to 7.08D-01 ITU= 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00402 0.01268 0.01614 0.01761 Eigenvalues --- 0.01997 0.02094 0.02119 0.02121 0.02132 Eigenvalues --- 0.02508 0.04357 0.05753 0.06239 0.06676 Eigenvalues --- 0.07076 0.10157 0.10979 0.12019 0.12275 Eigenvalues --- 0.14569 0.15997 0.16002 0.16003 0.16023 Eigenvalues --- 0.19496 0.21392 0.22002 0.22498 0.22776 Eigenvalues --- 0.23964 0.24659 0.31999 0.32215 0.32634 Eigenvalues --- 0.33014 0.33201 0.34159 0.34864 0.34935 Eigenvalues --- 0.34999 0.35046 0.37345 0.40535 0.41666 Eigenvalues --- 0.43818 0.45689 0.45845 0.46435 0.58794 Eigenvalues --- 0.91449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.66645418D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66745 -0.40732 -0.22158 -0.13236 0.09382 Iteration 1 RMS(Cart)= 0.01346480 RMS(Int)= 0.00010665 Iteration 2 RMS(Cart)= 0.00012369 RMS(Int)= 0.00003761 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63318 0.00002 0.00053 -0.00031 0.00021 2.63339 R2 2.64561 -0.00002 0.00035 -0.00046 -0.00012 2.64549 R3 2.05752 0.00000 0.00007 -0.00008 -0.00001 2.05751 R4 2.66152 0.00001 0.00021 -0.00026 -0.00005 2.66147 R5 2.05754 0.00000 0.00003 -0.00006 -0.00003 2.05751 R6 2.65477 0.00011 0.00061 -0.00015 0.00049 2.65526 R7 2.81526 0.00015 0.00182 -0.00008 0.00168 2.81694 R8 2.65766 -0.00006 -0.00001 -0.00043 -0.00043 2.65723 R9 2.84543 -0.00011 -0.00084 -0.00038 -0.00116 2.84427 R10 2.63365 -0.00002 0.00036 -0.00034 0.00002 2.63367 R11 2.05945 -0.00001 -0.00004 -0.00002 -0.00007 2.05938 R12 2.05652 0.00000 0.00005 -0.00004 0.00001 2.05653 R13 2.09779 -0.00016 -0.00048 -0.00017 -0.00065 2.09715 R14 3.44393 0.00014 -0.00012 0.00003 -0.00016 3.44377 R15 2.09256 0.00000 0.00048 0.00014 0.00062 2.09318 R16 2.10133 0.00000 -0.00014 0.00015 0.00001 2.10134 R17 3.19384 -0.00058 -0.00114 -0.00102 -0.00215 3.19169 R18 2.69668 0.00011 -0.00142 0.00036 -0.00100 2.69567 R19 2.76480 0.00035 0.00046 0.00039 0.00086 2.76565 R20 2.09981 -0.00001 -0.00044 0.00022 -0.00022 2.09959 A1 2.09283 0.00000 0.00001 -0.00004 -0.00004 2.09279 A2 2.09554 0.00001 0.00006 -0.00003 0.00003 2.09557 A3 2.09481 -0.00001 -0.00007 0.00008 0.00001 2.09482 A4 2.10784 -0.00002 0.00001 0.00019 0.00020 2.10804 A5 2.08728 0.00000 0.00001 -0.00021 -0.00020 2.08708 A6 2.08806 0.00001 -0.00002 0.00003 0.00001 2.08807 A7 2.08166 0.00000 -0.00019 -0.00020 -0.00038 2.08128 A8 2.06299 -0.00004 -0.00045 -0.00139 -0.00187 2.06112 A9 2.13833 0.00004 0.00063 0.00162 0.00226 2.14059 A10 2.08580 -0.00002 0.00026 -0.00005 0.00018 2.08597 A11 2.16165 -0.00013 -0.00156 -0.00007 -0.00149 2.16016 A12 2.03529 0.00015 0.00142 0.00010 0.00143 2.03672 A13 2.10838 0.00002 -0.00010 0.00019 0.00011 2.10849 A14 2.08893 -0.00001 0.00002 -0.00005 -0.00005 2.08888 A15 2.08587 -0.00001 0.00009 -0.00014 -0.00006 2.08581 A16 2.08984 0.00002 0.00002 -0.00008 -0.00006 2.08978 A17 2.09632 -0.00001 -0.00011 0.00012 0.00001 2.09633 A18 2.09702 -0.00001 0.00009 -0.00004 0.00005 2.09707 A19 1.91349 -0.00002 -0.00131 0.00048 -0.00084 1.91265 A20 1.97344 -0.00005 0.00302 0.00156 0.00453 1.97797 A21 1.94238 0.00005 -0.00106 -0.00106 -0.00209 1.94029 A22 1.87489 0.00001 0.00109 -0.00028 0.00083 1.87572 A23 1.85404 -0.00003 -0.00110 -0.00009 -0.00120 1.85284 A24 1.90059 0.00004 -0.00081 -0.00069 -0.00149 1.89911 A25 2.05857 0.00017 -0.00164 0.00027 -0.00125 2.05732 A26 1.68793 -0.00002 0.00035 0.00144 0.00180 1.68974 A27 1.88399 -0.00016 -0.00029 -0.00119 -0.00147 1.88252 A28 1.91600 0.00015 -0.00142 0.00097 -0.00047 1.91552 A29 1.92643 0.00005 -0.00048 0.00079 0.00028 1.92671 A30 2.00810 0.00003 -0.00023 -0.00132 -0.00133 2.00677 A31 1.94960 0.00003 0.00092 0.00030 0.00114 1.95074 A32 1.87846 -0.00007 0.00125 0.00035 0.00152 1.87998 A33 1.91068 -0.00008 -0.00127 -0.00048 -0.00173 1.90895 A34 1.78385 0.00002 -0.00022 0.00031 0.00004 1.78389 D1 0.00027 0.00000 0.00070 -0.00003 0.00066 0.00093 D2 -3.13784 -0.00003 -0.00013 -0.00023 -0.00036 -3.13820 D3 3.13975 0.00000 -0.00008 0.00036 0.00028 3.14003 D4 0.00164 -0.00002 -0.00091 0.00017 -0.00074 0.00090 D5 0.00541 -0.00001 -0.00120 -0.00062 -0.00182 0.00359 D6 -3.13946 -0.00001 -0.00084 -0.00072 -0.00155 -3.14101 D7 -3.13407 -0.00001 -0.00042 -0.00102 -0.00144 -3.13552 D8 0.00425 -0.00002 -0.00006 -0.00112 -0.00117 0.00308 D9 -0.00601 0.00002 0.00091 0.00145 0.00236 -0.00365 D10 3.11374 0.00000 0.00009 0.00300 0.00308 3.11682 D11 3.13210 0.00005 0.00174 0.00165 0.00339 3.13548 D12 -0.03134 0.00003 0.00092 0.00320 0.00411 -0.02723 D13 0.00605 -0.00003 -0.00200 -0.00220 -0.00419 0.00186 D14 -3.10209 -0.00005 -0.00740 -0.00160 -0.00901 -3.11109 D15 -3.11271 -0.00001 -0.00112 -0.00378 -0.00489 -3.11760 D16 0.06233 -0.00003 -0.00653 -0.00318 -0.00970 0.05263 D17 -1.49486 0.00006 0.01777 0.00960 0.02736 -1.46750 D18 2.69681 0.00009 0.01533 0.00859 0.02392 2.72073 D19 0.55111 0.00003 0.01496 0.00915 0.02411 0.57522 D20 1.62414 0.00004 0.01691 0.01117 0.02806 1.65220 D21 -0.46738 0.00007 0.01447 0.01017 0.02462 -0.44276 D22 -2.61308 0.00001 0.01410 0.01073 0.02482 -2.58826 D23 -0.00044 0.00002 0.00152 0.00157 0.00308 0.00265 D24 -3.13857 0.00000 -0.00002 0.00112 0.00109 -3.13748 D25 3.11008 0.00003 0.00648 0.00102 0.00751 3.11759 D26 -0.02805 0.00002 0.00495 0.00056 0.00552 -0.02253 D27 1.93775 0.00007 -0.00601 -0.00496 -0.01092 1.92683 D28 -0.19194 0.00010 -0.00712 -0.00508 -0.01218 -0.20411 D29 -2.21532 0.00003 -0.00734 -0.00481 -0.01216 -2.22748 D30 -1.17127 0.00005 -0.01125 -0.00437 -0.01559 -1.18686 D31 2.98222 0.00008 -0.01236 -0.00449 -0.01685 2.96537 D32 0.95884 0.00001 -0.01259 -0.00423 -0.01683 0.94201 D33 -0.00534 0.00000 0.00009 -0.00015 -0.00006 -0.00539 D34 3.13953 0.00001 -0.00027 -0.00005 -0.00033 3.13920 D35 3.13280 0.00001 0.00162 0.00030 0.00193 3.13473 D36 -0.00552 0.00002 0.00126 0.00040 0.00166 -0.00386 D37 0.85001 -0.00006 -0.00966 -0.00859 -0.01828 0.83174 D38 -1.12822 -0.00017 -0.00818 -0.00991 -0.01809 -1.14631 D39 -1.26350 -0.00001 -0.01063 -0.00998 -0.02063 -1.28413 D40 3.04145 -0.00012 -0.00915 -0.01129 -0.02045 3.02101 D41 3.01873 0.00000 -0.00950 -0.00939 -0.01891 2.99982 D42 1.04050 -0.00011 -0.00802 -0.01070 -0.01873 1.02177 D43 -1.06656 -0.00002 -0.00202 0.00056 -0.00148 -1.06804 D44 0.88539 -0.00017 -0.00258 0.00015 -0.00244 0.88295 D45 0.80383 0.00004 0.01083 0.00571 0.01661 0.82044 D46 -1.35154 0.00000 0.01065 0.00532 0.01599 -1.33554 D47 2.92008 0.00011 0.01168 0.00558 0.01733 2.93741 Item Value Threshold Converged? Maximum Force 0.000581 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.058105 0.001800 NO RMS Displacement 0.013462 0.001200 NO Predicted change in Energy=-9.305291D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880218 -1.026167 0.173621 2 6 0 -1.618825 -1.394213 0.637690 3 6 0 -0.531293 -0.503382 0.552532 4 6 0 -0.727917 0.768042 -0.012390 5 6 0 -2.004202 1.128721 -0.479571 6 6 0 -3.075423 0.242120 -0.385985 7 1 0 0.817506 -0.757133 2.189337 8 1 0 -3.712501 -1.724615 0.243870 9 1 0 -1.472279 -2.383104 1.069052 10 6 0 0.783767 -0.947026 1.096463 11 1 0 -2.158875 2.112692 -0.921719 12 1 0 -4.059234 0.533179 -0.748933 13 1 0 0.607377 1.913634 -1.266540 14 8 0 1.585079 1.481375 0.492424 15 16 0 2.203005 -0.083765 0.347091 16 8 0 2.263848 -0.462307 -1.065318 17 6 0 0.368553 1.784022 -0.188268 18 1 0 0.093018 2.767534 0.249033 19 1 0 0.921738 -2.038628 0.968826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393532 0.000000 3 C 2.436047 1.408388 0.000000 4 C 2.808235 2.427276 1.405103 0.000000 5 C 2.416114 2.786034 2.428674 1.406148 0.000000 6 C 1.399934 2.418093 2.812327 2.434534 1.393677 7 H 4.220030 2.957902 2.136066 3.092263 4.317587 8 H 1.088789 2.155862 3.421516 3.897019 3.403408 9 H 2.150667 1.088786 2.164626 3.413695 3.874802 10 C 3.779244 2.486543 1.490659 2.540905 3.816462 11 H 3.401844 3.875796 3.415594 2.163933 1.089779 12 H 2.161654 3.404874 3.900594 3.419844 2.156474 13 H 4.783284 4.418588 3.232269 2.160621 2.838266 14 O 5.131108 4.307564 2.902051 2.472575 3.735248 15 S 5.172752 4.050692 2.773927 3.073289 4.455792 16 O 5.321119 4.340948 3.229851 3.401921 4.592463 17 C 4.310758 3.838366 2.567240 1.505123 2.478758 18 H 4.820579 4.516813 3.343765 2.177210 2.759511 19 H 4.014012 2.641851 2.154433 3.400226 4.548745 6 7 8 9 10 6 C 0.000000 7 H 4.773436 0.000000 8 H 2.161165 5.024125 0.000000 9 H 3.402794 3.023563 2.476516 0.000000 10 C 4.301752 1.109762 4.641981 2.674475 0.000000 11 H 2.150840 5.174303 4.300846 4.964551 4.700434 12 H 1.088270 5.837887 2.490686 4.301409 5.389912 13 H 4.139125 4.372670 5.846328 5.314313 3.714603 14 O 4.901799 2.911976 6.197137 4.961263 2.627565 15 S 5.339045 2.401438 6.139728 4.394986 1.822365 16 O 5.428215 3.573738 6.246930 4.712073 2.664374 17 C 3.778561 3.508851 5.399286 4.725935 3.046565 18 H 4.101217 4.088146 5.887394 5.445333 3.872109 19 H 4.797355 1.772777 4.701100 2.420749 1.107665 11 12 13 14 15 11 H 0.000000 12 H 2.477111 0.000000 13 H 2.794758 4.893958 0.000000 14 O 4.051611 5.856476 2.058326 0.000000 15 S 5.045820 6.387294 3.023151 1.688969 0.000000 16 O 5.119738 6.408779 2.903358 2.581702 1.463521 17 C 2.652144 4.635110 1.111984 1.426489 2.672163 18 H 2.621164 4.819696 1.814021 1.984865 3.548460 19 H 5.504343 5.863017 4.551490 3.613502 2.418613 16 17 18 19 16 O 0.000000 17 C 3.067141 0.000000 18 H 4.107541 1.111056 0.000000 19 H 2.902376 4.032063 4.929915 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 2.950793 -0.861001 0.134404 2 6 0 1.712933 -1.443282 -0.131272 3 6 0 0.555803 -0.650482 -0.258063 4 6 0 0.658572 0.742926 -0.109167 5 6 0 1.911984 1.320233 0.160883 6 6 0 3.052267 0.527718 0.279245 7 1 0 -0.812381 -1.484074 -1.670853 8 1 0 3.837629 -1.485133 0.231576 9 1 0 1.639589 -2.524162 -0.239771 10 6 0 -0.731291 -1.332641 -0.574467 11 1 0 1.994152 2.400284 0.280698 12 1 0 4.017407 0.985971 0.486217 13 1 0 -0.733822 2.112175 0.815322 14 8 0 -1.720590 1.099266 -0.680342 15 16 0 -2.197447 -0.390126 -0.042427 16 8 0 -2.185235 -0.328635 1.419751 17 6 0 -0.515617 1.681393 -0.186337 18 1 0 -0.338137 2.504732 -0.910946 19 1 0 -0.771326 -2.342008 -0.120046 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1375942 0.7403210 0.6190134 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 343.2717727654 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Xyleneprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001888 0.000899 0.000177 Ang= 0.24 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) = -0.779992861069E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-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 0.000047714 0.000002342 -0.000055297 2 6 -0.000039853 -0.000011392 0.000041147 3 6 0.000321712 0.000100405 0.000017429 4 6 -0.000041752 -0.000190356 0.000280365 5 6 -0.000045500 -0.000009247 0.000039297 6 6 -0.000006878 -0.000058095 -0.000001438 7 1 0.000060260 -0.000010925 -0.000018546 8 1 0.000002205 0.000006195 0.000016576 9 1 -0.000013546 -0.000000565 0.000019576 10 6 -0.000400253 -0.000231561 -0.000018701 11 1 0.000005487 0.000007958 -0.000032584 12 1 0.000004919 -0.000006506 -0.000021596 13 1 0.000049038 0.000066202 -0.000065668 14 8 0.000379018 -0.000396332 0.000218841 15 16 -0.000055611 0.000592964 0.000075609 16 8 0.000001914 -0.000218278 -0.000060191 17 6 -0.000215612 0.000265122 -0.000386980 18 1 -0.000014906 0.000060846 0.000041619 19 1 -0.000038356 0.000031222 -0.000089457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592964 RMS 0.000163365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381861 RMS 0.000080272 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= -1.18D-05 DEPred=-9.31D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 9.29D-02 DXNew= 1.1904D+00 2.7879D-01 Trust test= 1.27D+00 RLast= 9.29D-02 DXMaxT set to 7.08D-01 ITU= 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00330 0.01354 0.01613 0.01761 Eigenvalues --- 0.01987 0.02088 0.02118 0.02122 0.02136 Eigenvalues --- 0.02579 0.04396 0.05755 0.06148 0.06765 Eigenvalues --- 0.07128 0.10237 0.11006 0.12004 0.12271 Eigenvalues --- 0.14402 0.15997 0.16002 0.16004 0.16025 Eigenvalues --- 0.19536 0.21759 0.22002 0.22566 0.22833 Eigenvalues --- 0.24257 0.24646 0.32034 0.32318 0.32717 Eigenvalues --- 0.32965 0.33203 0.34340 0.34874 0.34933 Eigenvalues --- 0.34999 0.35046 0.37837 0.41575 0.41681 Eigenvalues --- 0.44533 0.45843 0.46396 0.47411 0.62505 Eigenvalues --- 0.91228 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.28661620D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55497 -0.68679 0.11928 0.08540 -0.07287 Iteration 1 RMS(Cart)= 0.01190279 RMS(Int)= 0.00009580 Iteration 2 RMS(Cart)= 0.00010294 RMS(Int)= 0.00004933 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63339 -0.00005 -0.00007 0.00030 0.00024 2.63364 R2 2.64549 -0.00005 -0.00019 0.00024 0.00008 2.64557 R3 2.05751 0.00000 -0.00004 0.00008 0.00005 2.05756 R4 2.66147 0.00003 -0.00019 0.00061 0.00041 2.66188 R5 2.05751 0.00001 -0.00005 0.00012 0.00007 2.05758 R6 2.65526 -0.00003 0.00012 0.00002 0.00010 2.65536 R7 2.81694 -0.00032 0.00062 -0.00026 0.00036 2.81730 R8 2.65723 0.00005 -0.00027 0.00037 0.00009 2.65732 R9 2.84427 0.00023 -0.00046 0.00043 -0.00005 2.84422 R10 2.63367 0.00002 -0.00013 0.00037 0.00026 2.63393 R11 2.05938 0.00002 -0.00004 0.00013 0.00009 2.05947 R12 2.05653 0.00000 -0.00002 0.00008 0.00005 2.05659 R13 2.09715 -0.00002 -0.00019 0.00005 -0.00014 2.09700 R14 3.44377 0.00011 -0.00034 0.00029 -0.00005 3.44373 R15 2.09318 -0.00003 0.00037 0.00013 0.00050 2.09369 R16 2.10134 0.00008 -0.00004 0.00015 0.00011 2.10145 R17 3.19169 -0.00023 -0.00042 -0.00037 -0.00077 3.19092 R18 2.69567 0.00038 -0.00044 0.00049 0.00005 2.69573 R19 2.76565 0.00011 0.00043 0.00018 0.00061 2.76627 R20 2.09959 0.00007 -0.00010 0.00007 -0.00004 2.09956 A1 2.09279 0.00000 0.00000 -0.00008 -0.00007 2.09272 A2 2.09557 -0.00001 -0.00004 0.00002 -0.00002 2.09555 A3 2.09482 0.00000 0.00003 0.00006 0.00009 2.09491 A4 2.10804 0.00001 0.00014 0.00017 0.00028 2.10832 A5 2.08708 -0.00002 -0.00012 -0.00019 -0.00030 2.08678 A6 2.08807 0.00000 -0.00001 0.00002 0.00002 2.08809 A7 2.08128 0.00002 -0.00022 -0.00015 -0.00034 2.08094 A8 2.06112 -0.00013 -0.00118 -0.00085 -0.00190 2.05922 A9 2.14059 0.00011 0.00140 0.00100 0.00224 2.14283 A10 2.08597 -0.00005 0.00008 0.00000 0.00011 2.08608 A11 2.16016 0.00007 -0.00062 0.00015 -0.00063 2.15953 A12 2.03672 -0.00002 0.00057 -0.00018 0.00053 2.03725 A13 2.10849 0.00002 0.00006 0.00017 0.00019 2.10868 A14 2.08888 -0.00001 0.00000 -0.00011 -0.00009 2.08879 A15 2.08581 -0.00001 -0.00006 -0.00005 -0.00010 2.08571 A16 2.08978 0.00000 -0.00006 -0.00010 -0.00015 2.08963 A17 2.09633 0.00000 0.00006 0.00007 0.00013 2.09645 A18 2.09707 0.00000 0.00000 0.00003 0.00003 2.09710 A19 1.91265 0.00004 -0.00052 0.00049 0.00000 1.91265 A20 1.97797 -0.00005 0.00278 0.00095 0.00357 1.98154 A21 1.94029 0.00000 -0.00125 -0.00081 -0.00201 1.93828 A22 1.87572 -0.00004 0.00026 -0.00040 -0.00012 1.87559 A23 1.85284 0.00002 -0.00050 0.00029 -0.00023 1.85261 A24 1.89911 0.00004 -0.00091 -0.00056 -0.00140 1.89771 A25 2.05732 0.00000 -0.00127 -0.00048 -0.00188 2.05544 A26 1.68974 0.00010 0.00141 0.00128 0.00253 1.69227 A27 1.88252 -0.00017 -0.00063 -0.00099 -0.00163 1.88089 A28 1.91552 0.00011 -0.00104 0.00051 -0.00049 1.91503 A29 1.92671 0.00010 0.00007 0.00074 0.00085 1.92756 A30 2.00677 -0.00021 -0.00087 -0.00143 -0.00249 2.00428 A31 1.95074 0.00005 0.00059 0.00019 0.00083 1.95157 A32 1.87998 0.00003 0.00083 0.00077 0.00166 1.88164 A33 1.90895 -0.00003 -0.00068 0.00005 -0.00063 1.90831 A34 1.78389 0.00007 0.00003 -0.00034 -0.00025 1.78365 D1 0.00093 -0.00002 0.00033 -0.00076 -0.00043 0.00050 D2 -3.13820 -0.00001 -0.00017 -0.00008 -0.00025 -3.13845 D3 3.14003 -0.00001 0.00022 -0.00065 -0.00042 3.13961 D4 0.00090 0.00000 -0.00027 0.00003 -0.00024 0.00065 D5 0.00359 -0.00001 -0.00071 -0.00052 -0.00123 0.00236 D6 -3.14101 -0.00001 -0.00049 -0.00044 -0.00093 3.14124 D7 -3.13552 -0.00002 -0.00061 -0.00063 -0.00123 -3.13675 D8 0.00308 -0.00002 -0.00039 -0.00055 -0.00094 0.00214 D9 -0.00365 0.00003 0.00087 0.00138 0.00224 -0.00141 D10 3.11682 0.00003 0.00113 0.00144 0.00256 3.11938 D11 3.13548 0.00002 0.00137 0.00070 0.00206 3.13755 D12 -0.02723 0.00002 0.00162 0.00076 0.00238 -0.02485 D13 0.00186 -0.00001 -0.00167 -0.00073 -0.00239 -0.00053 D14 -3.11109 0.00004 -0.00328 0.00048 -0.00279 -3.11388 D15 -3.11760 -0.00001 -0.00191 -0.00076 -0.00267 -3.12027 D16 0.05263 0.00004 -0.00352 0.00044 -0.00307 0.04956 D17 -1.46750 -0.00002 0.01535 0.00678 0.02211 -1.44538 D18 2.72073 0.00004 0.01356 0.00632 0.01991 2.74063 D19 0.57522 0.00003 0.01365 0.00696 0.02064 0.59586 D20 1.65220 -0.00001 0.01559 0.00682 0.02241 1.67462 D21 -0.44276 0.00005 0.01381 0.00636 0.02020 -0.42255 D22 -2.58826 0.00004 0.01390 0.00701 0.02094 -2.56732 D23 0.00265 -0.00001 0.00130 -0.00054 0.00077 0.00341 D24 -3.13748 0.00003 0.00023 0.00087 0.00110 -3.13637 D25 3.11759 -0.00006 0.00278 -0.00165 0.00112 3.11871 D26 -0.02253 -0.00002 0.00171 -0.00024 0.00146 -0.02108 D27 1.92683 -0.00004 -0.00931 -0.00634 -0.01568 1.91115 D28 -0.20411 0.00000 -0.00984 -0.00688 -0.01671 -0.22083 D29 -2.22748 0.00002 -0.00972 -0.00562 -0.01532 -2.24280 D30 -1.18686 0.00001 -0.01087 -0.00517 -0.01606 -1.20293 D31 2.96537 0.00005 -0.01140 -0.00571 -0.01710 2.94828 D32 0.94201 0.00007 -0.01128 -0.00445 -0.01571 0.92631 D33 -0.00539 0.00002 -0.00011 0.00116 0.00106 -0.00434 D34 3.13920 0.00003 -0.00032 0.00109 0.00077 3.13997 D35 3.13473 -0.00002 0.00097 -0.00024 0.00072 3.13546 D36 -0.00386 -0.00002 0.00075 -0.00032 0.00043 -0.00343 D37 0.83174 0.00000 -0.01096 -0.00605 -0.01703 0.81471 D38 -1.14631 -0.00012 -0.01023 -0.00685 -0.01708 -1.16339 D39 -1.28413 0.00001 -0.01221 -0.00699 -0.01920 -1.30333 D40 3.02101 -0.00010 -0.01148 -0.00779 -0.01925 3.00176 D41 2.99982 -0.00001 -0.01130 -0.00685 -0.01817 2.98164 D42 1.02177 -0.00012 -0.01057 -0.00765 -0.01822 1.00355 D43 -1.06804 -0.00002 -0.00089 -0.00014 -0.00093 -1.06897 D44 0.88295 -0.00013 -0.00124 -0.00054 -0.00175 0.88119 D45 0.82044 -0.00002 0.01100 0.00597 0.01694 0.83738 D46 -1.33554 -0.00003 0.01086 0.00541 0.01629 -1.31926 D47 2.93741 -0.00004 0.01128 0.00521 0.01646 2.95387 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.050437 0.001800 NO RMS Displacement 0.011900 0.001200 NO Predicted change in Energy=-3.551009D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.883052 -1.023676 0.179719 2 6 0 -1.620729 -1.392206 0.641256 3 6 0 -0.531757 -0.503357 0.550395 4 6 0 -0.728892 0.767687 -0.015332 5 6 0 -2.005980 1.128812 -0.480111 6 6 0 -3.078066 0.243458 -0.382662 7 1 0 0.813660 -0.782243 2.186038 8 1 0 -3.716061 -1.720864 0.254147 9 1 0 -1.474635 -2.380174 1.074974 10 6 0 0.783895 -0.951467 1.089735 11 1 0 -2.160615 2.112154 -0.923787 12 1 0 -4.062258 0.534746 -0.744476 13 1 0 0.617347 1.899737 -1.271172 14 8 0 1.577009 1.486893 0.503820 15 16 0 2.205626 -0.073876 0.362109 16 8 0 2.285795 -0.447759 -1.050912 17 6 0 0.368285 1.782422 -0.193749 18 1 0 0.089015 2.771171 0.229087 19 1 0 0.924537 -2.040479 0.942136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393660 0.000000 3 C 2.436539 1.408605 0.000000 4 C 2.808457 2.427265 1.405155 0.000000 5 C 2.416161 2.785931 2.428838 1.406196 0.000000 6 C 1.399975 2.418188 2.812831 2.434824 1.393813 7 H 4.212990 2.946974 2.136177 3.102866 4.325604 8 H 1.088814 2.155988 3.421970 3.897266 3.403551 9 H 2.150629 1.088823 2.164866 3.413785 3.874738 10 C 3.778868 2.485478 1.490849 2.542673 3.817772 11 H 3.401921 3.875741 3.415741 2.163958 1.089827 12 H 2.161792 3.405064 3.901127 3.420124 2.156637 13 H 4.785836 4.416249 3.226981 2.161257 2.846393 14 O 5.128366 4.305069 2.900027 2.470618 3.732848 15 S 5.179771 4.056712 2.777260 3.076050 4.460204 16 O 5.344446 4.360773 3.241276 3.411461 4.607681 17 C 4.311016 3.838186 2.566829 1.505097 2.479182 18 H 4.820423 4.519603 3.348302 2.177765 2.754870 19 H 4.014087 2.643703 2.153368 3.396522 4.544790 6 7 8 9 10 6 C 0.000000 7 H 4.774496 0.000000 8 H 2.161278 5.013141 0.000000 9 H 3.402813 3.004021 2.476375 0.000000 10 C 4.302388 1.109686 4.641097 2.672523 0.000000 11 H 2.150943 5.186025 4.301042 4.964536 4.702147 12 H 1.088298 5.839260 2.490959 4.301505 5.390581 13 H 4.145937 4.379938 5.849255 5.310219 3.705535 14 O 4.899153 2.926010 6.194241 4.959128 2.630195 15 S 5.345352 2.401264 6.147406 4.401308 1.822341 16 O 5.449343 3.571681 6.272658 4.732278 2.663043 17 C 3.779079 3.526932 5.399584 4.725804 3.048642 18 H 4.098045 4.120863 5.887072 5.449484 3.883505 19 H 4.795027 1.772778 4.702194 2.426740 1.107931 11 12 13 14 15 11 H 0.000000 12 H 2.477219 0.000000 13 H 2.807645 4.902991 0.000000 14 O 4.049549 5.853730 2.059609 0.000000 15 S 5.049388 6.393851 3.014198 1.688562 0.000000 16 O 5.132238 6.430940 2.888419 2.581171 1.463846 17 C 2.652737 4.635700 1.112041 1.426518 2.670327 18 H 2.612328 4.814820 1.813645 1.984684 3.548525 19 H 5.499472 5.860424 4.529724 3.613889 2.417674 16 17 18 19 16 O 0.000000 17 C 3.063540 0.000000 18 H 4.101919 1.111038 0.000000 19 H 2.891716 4.026689 4.935434 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 2.955205 -0.860016 0.131302 2 6 0 1.716522 -1.443432 -0.128659 3 6 0 0.557704 -0.651858 -0.249981 4 6 0 0.660461 0.741917 -0.104055 5 6 0 1.914587 1.320373 0.160414 6 6 0 3.056091 0.528871 0.275334 7 1 0 -0.806223 -1.513206 -1.650351 8 1 0 3.842995 -1.483425 0.224608 9 1 0 1.643934 -2.524442 -0.236747 10 6 0 -0.729481 -1.338445 -0.557204 11 1 0 1.996375 2.400647 0.278911 12 1 0 4.021568 0.988098 0.478702 13 1 0 -0.741190 2.099695 0.824839 14 8 0 -1.713483 1.097187 -0.688968 15 16 0 -2.199850 -0.388507 -0.050687 16 8 0 -2.205456 -0.319948 1.411541 17 6 0 -0.514860 1.679073 -0.179395 18 1 0 -0.335055 2.510234 -0.894411 19 1 0 -0.770682 -2.338293 -0.081686 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1438343 0.7384773 0.6172921 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 343.1977972289 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Xyleneprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001246 0.000780 0.000168 Ang= 0.17 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) = -0.780043807039E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-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 0.000179560 0.000042753 -0.000028595 2 6 -0.000114731 0.000079658 -0.000048783 3 6 0.000221541 0.000083977 0.000011179 4 6 -0.000072242 -0.000272148 0.000290980 5 6 -0.000082810 -0.000095634 0.000033517 6 6 0.000121617 -0.000028012 0.000026714 7 1 0.000048406 0.000025707 -0.000003957 8 1 0.000020506 0.000021155 0.000011941 9 1 -0.000002914 0.000019036 -0.000003012 10 6 -0.000423776 -0.000200158 -0.000030620 11 1 0.000007084 -0.000010676 -0.000003535 12 1 0.000028851 -0.000010871 -0.000001640 13 1 0.000039252 0.000014640 -0.000025871 14 8 0.000355231 -0.000286456 0.000156263 15 16 -0.000022886 0.000380546 -0.000013867 16 8 -0.000010673 -0.000126936 0.000045760 17 6 -0.000222085 0.000287227 -0.000388278 18 1 -0.000045522 0.000044505 0.000050158 19 1 -0.000024407 0.000031685 -0.000078354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423776 RMS 0.000147038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346829 RMS 0.000078466 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= -5.09D-06 DEPred=-3.55D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.45D-02 DXNew= 1.1904D+00 2.5360D-01 Trust test= 1.43D+00 RLast= 8.45D-02 DXMaxT set to 7.08D-01 ITU= 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00254 0.01460 0.01612 0.01729 Eigenvalues --- 0.01974 0.02078 0.02119 0.02122 0.02135 Eigenvalues --- 0.02520 0.04362 0.05489 0.05985 0.06777 Eigenvalues --- 0.07166 0.10271 0.10975 0.11887 0.12130 Eigenvalues --- 0.14064 0.15991 0.16001 0.16003 0.16024 Eigenvalues --- 0.19540 0.21668 0.22001 0.22515 0.22868 Eigenvalues --- 0.24370 0.24672 0.31757 0.32265 0.32802 Eigenvalues --- 0.32925 0.33209 0.34337 0.34871 0.34932 Eigenvalues --- 0.35001 0.35039 0.37784 0.40475 0.41581 Eigenvalues --- 0.44091 0.45329 0.45856 0.46564 0.66279 Eigenvalues --- 0.91599 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.10508268D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.10857 -0.78989 -0.97372 0.46935 0.18569 Iteration 1 RMS(Cart)= 0.00851284 RMS(Int)= 0.00005172 Iteration 2 RMS(Cart)= 0.00005520 RMS(Int)= 0.00002424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63364 -0.00023 -0.00026 -0.00013 -0.00039 2.63324 R2 2.64557 -0.00015 -0.00034 0.00009 -0.00025 2.64532 R3 2.05756 -0.00003 -0.00005 0.00001 -0.00004 2.05752 R4 2.66188 -0.00009 -0.00005 0.00034 0.00030 2.66217 R5 2.05758 -0.00002 -0.00002 0.00003 0.00001 2.05759 R6 2.65536 -0.00014 -0.00030 -0.00006 -0.00035 2.65501 R7 2.81730 -0.00034 -0.00074 0.00011 -0.00063 2.81667 R8 2.65732 -0.00006 -0.00011 0.00011 0.00000 2.65733 R9 2.84422 0.00017 0.00014 0.00001 0.00016 2.84438 R10 2.63393 -0.00017 -0.00013 -0.00017 -0.00031 2.63362 R11 2.05947 -0.00001 0.00010 -0.00005 0.00005 2.05952 R12 2.05659 -0.00003 -0.00001 -0.00005 -0.00006 2.05653 R13 2.09700 0.00000 -0.00003 -0.00010 -0.00013 2.09687 R14 3.44373 0.00011 0.00013 0.00068 0.00081 3.44453 R15 2.09369 -0.00002 0.00034 0.00006 0.00039 2.09408 R16 2.10145 0.00004 0.00009 -0.00018 -0.00009 2.10136 R17 3.19092 -0.00014 -0.00106 -0.00067 -0.00174 3.18918 R18 2.69573 0.00035 0.00082 0.00021 0.00103 2.69676 R19 2.76627 -0.00001 0.00047 -0.00013 0.00034 2.76661 R20 2.09956 0.00007 0.00024 -0.00009 0.00015 2.09970 A1 2.09272 0.00002 -0.00006 0.00002 -0.00004 2.09267 A2 2.09555 -0.00001 -0.00011 0.00006 -0.00005 2.09551 A3 2.09491 0.00000 0.00017 -0.00008 0.00009 2.09500 A4 2.10832 0.00001 0.00031 0.00001 0.00033 2.10865 A5 2.08678 0.00000 -0.00034 0.00007 -0.00027 2.08651 A6 2.08809 -0.00001 0.00003 -0.00008 -0.00006 2.08803 A7 2.08094 0.00000 -0.00025 -0.00013 -0.00040 2.08054 A8 2.05922 -0.00010 -0.00205 0.00015 -0.00195 2.05727 A9 2.14283 0.00010 0.00233 -0.00002 0.00238 2.14521 A10 2.08608 -0.00003 -0.00006 0.00010 0.00003 2.08611 A11 2.15953 0.00011 0.00002 0.00031 0.00042 2.15994 A12 2.03725 -0.00007 -0.00001 -0.00039 -0.00046 2.03679 A13 2.10868 0.00000 0.00026 -0.00003 0.00025 2.10892 A14 2.08879 -0.00001 -0.00006 -0.00008 -0.00014 2.08865 A15 2.08571 0.00000 -0.00020 0.00011 -0.00010 2.08561 A16 2.08963 0.00000 -0.00019 0.00004 -0.00016 2.08947 A17 2.09645 0.00000 0.00025 -0.00009 0.00017 2.09662 A18 2.09710 0.00000 -0.00006 0.00005 -0.00001 2.09709 A19 1.91265 0.00003 0.00095 0.00002 0.00096 1.91362 A20 1.98154 -0.00005 0.00234 -0.00014 0.00226 1.98380 A21 1.93828 0.00000 -0.00192 0.00015 -0.00179 1.93649 A22 1.87559 -0.00003 -0.00049 0.00000 -0.00051 1.87508 A23 1.85261 0.00003 0.00027 0.00024 0.00052 1.85313 A24 1.89771 0.00002 -0.00125 -0.00024 -0.00151 1.89620 A25 2.05544 -0.00002 0.00011 0.00061 0.00082 2.05626 A26 1.69227 0.00008 0.00317 0.00044 0.00366 1.69593 A27 1.88089 -0.00014 -0.00203 -0.00059 -0.00261 1.87828 A28 1.91503 0.00007 0.00079 0.00044 0.00124 1.91627 A29 1.92756 0.00007 0.00149 -0.00012 0.00134 1.92890 A30 2.00428 -0.00020 -0.00227 0.00011 -0.00206 2.00222 A31 1.95157 0.00002 0.00034 -0.00023 0.00008 1.95166 A32 1.88164 0.00003 0.00054 -0.00003 0.00049 1.88212 A33 1.90831 0.00000 -0.00022 0.00037 0.00016 1.90847 A34 1.78365 0.00008 0.00004 -0.00006 -0.00006 1.78358 D1 0.00050 -0.00001 -0.00050 -0.00012 -0.00062 -0.00012 D2 -3.13845 0.00000 -0.00013 -0.00014 -0.00027 -3.13873 D3 3.13961 0.00000 -0.00008 -0.00018 -0.00027 3.13934 D4 0.00065 0.00001 0.00028 -0.00021 0.00008 0.00073 D5 0.00236 0.00000 -0.00110 0.00025 -0.00085 0.00151 D6 3.14124 0.00000 -0.00089 -0.00002 -0.00091 3.14034 D7 -3.13675 -0.00001 -0.00152 0.00032 -0.00120 -3.13795 D8 0.00214 -0.00001 -0.00130 0.00005 -0.00125 0.00088 D9 -0.00141 0.00001 0.00228 -0.00030 0.00198 0.00057 D10 3.11938 0.00002 0.00383 -0.00031 0.00353 3.12291 D11 3.13755 0.00000 0.00191 -0.00028 0.00163 3.13918 D12 -0.02485 0.00001 0.00346 -0.00028 0.00318 -0.02167 D13 -0.00053 0.00000 -0.00245 0.00058 -0.00187 -0.00240 D14 -3.11388 0.00005 -0.00115 0.00010 -0.00106 -3.11494 D15 -3.12027 -0.00001 -0.00402 0.00059 -0.00344 -3.12372 D16 0.04956 0.00004 -0.00272 0.00011 -0.00263 0.04693 D17 -1.44538 -0.00003 0.01597 -0.00016 0.01582 -1.42956 D18 2.74063 0.00002 0.01437 -0.00007 0.01428 2.75492 D19 0.59586 0.00003 0.01576 0.00023 0.01598 0.61184 D20 1.67462 -0.00002 0.01754 -0.00017 0.01739 1.69201 D21 -0.42255 0.00003 0.01594 -0.00008 0.01585 -0.40670 D22 -2.56732 0.00003 0.01733 0.00022 0.01754 -2.54978 D23 0.00341 -0.00001 0.00088 -0.00045 0.00043 0.00385 D24 -3.13637 0.00002 0.00148 -0.00056 0.00093 -3.13545 D25 3.11871 -0.00005 -0.00031 0.00000 -0.00031 3.11840 D26 -0.02108 -0.00003 0.00029 -0.00010 0.00018 -0.02089 D27 1.91115 -0.00006 -0.00991 0.00083 -0.00908 1.90208 D28 -0.22083 0.00000 -0.01013 0.00089 -0.00926 -0.23009 D29 -2.24280 0.00001 -0.00890 0.00106 -0.00787 -2.25066 D30 -1.20293 -0.00001 -0.00864 0.00035 -0.00829 -1.21121 D31 2.94828 0.00004 -0.00887 0.00041 -0.00847 2.93981 D32 0.92631 0.00005 -0.00764 0.00058 -0.00708 0.91923 D33 -0.00434 0.00001 0.00091 0.00003 0.00094 -0.00339 D34 3.13997 0.00002 0.00069 0.00031 0.00100 3.14096 D35 3.13546 -0.00002 0.00031 0.00014 0.00045 3.13590 D36 -0.00343 -0.00001 0.00009 0.00041 0.00050 -0.00292 D37 0.81471 0.00000 -0.01492 -0.00044 -0.01534 0.79936 D38 -1.16339 -0.00007 -0.01651 -0.00094 -0.01744 -1.18083 D39 -1.30333 0.00001 -0.01728 -0.00037 -0.01764 -1.32097 D40 3.00176 -0.00006 -0.01887 -0.00087 -0.01974 2.98202 D41 2.98164 -0.00001 -0.01671 -0.00053 -0.01722 2.96442 D42 1.00355 -0.00009 -0.01830 -0.00102 -0.01932 0.98423 D43 -1.06897 0.00001 0.00293 0.00121 0.00408 -1.06489 D44 0.88119 -0.00008 0.00228 0.00088 0.00315 0.88435 D45 0.83738 -0.00005 0.00848 -0.00150 0.00699 0.84437 D46 -1.31926 -0.00002 0.00770 -0.00139 0.00629 -1.31296 D47 2.95387 -0.00007 0.00772 -0.00177 0.00595 2.95982 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.040469 0.001800 NO RMS Displacement 0.008514 0.001200 NO Predicted change in Energy=-1.684646D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884530 -1.021844 0.183923 2 6 0 -1.621983 -1.390074 0.644452 3 6 0 -0.532094 -0.502487 0.549889 4 6 0 -0.729739 0.767962 -0.016537 5 6 0 -2.007292 1.128829 -0.480242 6 6 0 -3.079539 0.244161 -0.380665 7 1 0 0.811637 -0.802047 2.183731 8 1 0 -3.717838 -1.718337 0.261164 9 1 0 -1.476181 -2.377227 1.080138 10 6 0 0.783435 -0.954843 1.085049 11 1 0 -2.161978 2.111571 -0.925289 12 1 0 -4.063756 0.535134 -0.742578 13 1 0 0.621589 1.892997 -1.274949 14 8 0 1.572444 1.491218 0.508219 15 16 0 2.207236 -0.066666 0.373423 16 8 0 2.303327 -0.442442 -1.038291 17 6 0 0.367151 1.782572 -0.198103 18 1 0 0.085621 2.773971 0.217162 19 1 0 0.925614 -2.041469 0.920721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393451 0.000000 3 C 2.436723 1.408762 0.000000 4 C 2.808329 2.426957 1.404970 0.000000 5 C 2.415792 2.785367 2.428697 1.406197 0.000000 6 C 1.399841 2.417862 2.812986 2.434854 1.393652 7 H 4.208230 2.938990 2.136537 3.111583 4.332597 8 H 1.088794 2.155754 3.422079 3.897119 3.403235 9 H 2.150282 1.088831 2.164975 3.413515 3.874183 10 C 3.777630 2.483865 1.490516 2.543864 3.818374 11 H 3.401576 3.875203 3.415548 2.163891 1.089852 12 H 2.161748 3.404781 3.901252 3.420089 2.156463 13 H 4.787220 4.415458 3.224804 2.162266 2.850707 14 O 5.126916 4.304041 2.899254 2.469518 3.731339 15 S 5.184049 4.060515 2.779390 3.078067 4.463206 16 O 5.361285 4.374664 3.250466 3.421775 4.621877 17 C 4.310930 3.838259 2.567027 1.505181 2.478904 18 H 4.819866 4.520814 3.350740 2.177958 2.751936 19 H 4.012444 2.644029 2.151951 3.392867 4.540421 6 7 8 9 10 6 C 0.000000 7 H 4.776184 0.000000 8 H 2.161197 5.005197 0.000000 9 H 3.402408 2.988850 2.475859 0.000000 10 C 4.302150 1.109615 4.639307 2.670031 0.000000 11 H 2.150757 5.195918 4.300764 4.964007 4.703170 12 H 1.088269 5.841301 2.491042 4.301126 5.390316 13 H 4.149308 4.388832 5.850813 5.308662 3.702159 14 O 4.897572 2.940278 6.192687 4.958435 2.634100 15 S 5.349323 2.401187 6.152002 4.405191 1.822767 16 O 5.466181 3.568737 6.290542 4.745083 2.661052 17 C 3.778850 3.542733 5.399484 4.726066 3.051756 18 H 4.095799 4.145167 5.886346 5.451495 3.891559 19 H 4.791551 1.773232 4.701178 2.430384 1.108140 11 12 13 14 15 11 H 0.000000 12 H 2.476953 0.000000 13 H 2.813944 4.907104 0.000000 14 O 4.047924 5.851952 2.060397 0.000000 15 S 5.051871 6.397887 3.011924 1.687642 0.000000 16 O 5.145357 6.448476 2.887650 2.581651 1.464028 17 C 2.652081 4.635244 1.111993 1.427063 2.670625 18 H 2.606850 4.811530 1.813773 1.985148 3.548929 19 H 5.494426 5.856557 4.515908 3.615028 2.417010 16 17 18 19 16 O 0.000000 17 C 3.066819 0.000000 18 H 4.103620 1.111116 0.000000 19 H 2.879707 4.023299 4.938527 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 2.957620 -0.860230 0.129152 2 6 0 1.718514 -1.443454 -0.128091 3 6 0 0.558898 -0.652201 -0.245654 4 6 0 0.662340 0.741468 -0.100988 5 6 0 1.917124 1.319777 0.160669 6 6 0 3.058766 0.528464 0.273557 7 1 0 -0.802617 -1.534520 -1.635827 8 1 0 3.845644 -1.483673 0.219728 9 1 0 1.646012 -2.524425 -0.236709 10 6 0 -0.727907 -1.341986 -0.545600 11 1 0 1.999141 2.400073 0.279037 12 1 0 4.024456 0.987725 0.475675 13 1 0 -0.742955 2.094310 0.831942 14 8 0 -1.708902 1.098285 -0.691252 15 16 0 -2.201345 -0.386328 -0.057564 16 8 0 -2.221499 -0.319046 1.404778 17 6 0 -0.512661 1.679367 -0.173700 18 1 0 -0.331193 2.514502 -0.883769 19 1 0 -0.769943 -2.333893 -0.053333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1475028 0.7372023 0.6159196 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 343.1299248478 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Xyleneprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000286 0.000594 0.000228 Ang= 0.08 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) = -0.780079501941E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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 0.000071058 -0.000059722 0.000049393 2 6 -0.000088195 0.000007207 -0.000025542 3 6 0.000053413 0.000054863 -0.000036677 4 6 0.000065417 -0.000151516 0.000118759 5 6 -0.000089787 0.000016212 -0.000027000 6 6 0.000030378 0.000075392 -0.000036770 7 1 -0.000005232 0.000015901 -0.000012658 8 1 -0.000004221 0.000003227 -0.000005691 9 1 0.000017586 0.000002545 -0.000005260 10 6 -0.000094383 -0.000022028 0.000035881 11 1 0.000004915 0.000001750 0.000009167 12 1 -0.000002289 -0.000006206 0.000008117 13 1 -0.000000076 -0.000031882 0.000022735 14 8 0.000051640 -0.000110269 0.000012672 15 16 -0.000018710 0.000125558 -0.000086319 16 8 -0.000013117 -0.000000415 0.000078114 17 6 0.000009236 0.000074700 -0.000094884 18 1 -0.000004622 -0.000009449 0.000017862 19 1 0.000016988 0.000014131 -0.000021901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151516 RMS 0.000052860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117114 RMS 0.000024180 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 10 11 12 13 14 15 16 DE= -3.57D-06 DEPred=-1.68D-06 R= 2.12D+00 TightC=F SS= 1.41D+00 RLast= 6.46D-02 DXNew= 1.1904D+00 1.9373D-01 Trust test= 2.12D+00 RLast= 6.46D-02 DXMaxT set to 7.08D-01 ITU= 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00305 0.01385 0.01612 0.01712 Eigenvalues --- 0.01971 0.02081 0.02117 0.02122 0.02130 Eigenvalues --- 0.02468 0.04305 0.05224 0.05974 0.06740 Eigenvalues --- 0.07130 0.10220 0.10960 0.11668 0.12046 Eigenvalues --- 0.13696 0.16001 0.16002 0.16012 0.16025 Eigenvalues --- 0.19563 0.21340 0.22002 0.22527 0.22776 Eigenvalues --- 0.23976 0.24716 0.31243 0.32269 0.32774 Eigenvalues --- 0.32809 0.33214 0.34336 0.34868 0.34931 Eigenvalues --- 0.34999 0.35040 0.37278 0.38401 0.41702 Eigenvalues --- 0.43117 0.45377 0.45878 0.46732 0.59970 Eigenvalues --- 0.91835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.04828350D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06701 0.10240 -0.29132 0.16048 -0.03858 Iteration 1 RMS(Cart)= 0.00258239 RMS(Int)= 0.00000480 Iteration 2 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 -0.00006 0.00003 -0.00019 -0.00016 2.63308 R2 2.64532 0.00005 0.00004 0.00008 0.00012 2.64544 R3 2.05752 0.00000 0.00001 -0.00001 0.00000 2.05752 R4 2.66217 0.00001 0.00013 -0.00002 0.00011 2.66229 R5 2.05759 0.00000 0.00002 -0.00002 0.00000 2.05759 R6 2.65501 -0.00009 -0.00004 -0.00020 -0.00025 2.65476 R7 2.81667 -0.00006 -0.00008 -0.00004 -0.00011 2.81656 R8 2.65733 0.00006 0.00007 0.00008 0.00015 2.65748 R9 2.84438 0.00003 0.00010 0.00000 0.00010 2.84448 R10 2.63362 -0.00005 0.00005 -0.00017 -0.00013 2.63349 R11 2.05952 0.00000 0.00003 -0.00003 -0.00001 2.05952 R12 2.05653 0.00000 0.00001 -0.00002 -0.00001 2.05652 R13 2.09687 -0.00001 0.00002 -0.00005 -0.00003 2.09684 R14 3.44453 0.00003 0.00009 0.00009 0.00018 3.44471 R15 2.09408 -0.00001 0.00005 0.00001 0.00006 2.09414 R16 2.10136 -0.00003 0.00002 -0.00012 -0.00009 2.10127 R17 3.18918 -0.00012 -0.00008 -0.00017 -0.00026 3.18893 R18 2.69676 0.00000 0.00013 -0.00003 0.00010 2.69685 R19 2.76661 -0.00008 0.00005 -0.00004 0.00002 2.76663 R20 2.09970 0.00000 0.00002 -0.00003 -0.00001 2.09969 A1 2.09267 0.00000 -0.00001 0.00003 0.00002 2.09269 A2 2.09551 0.00001 0.00000 0.00004 0.00004 2.09554 A3 2.09500 -0.00001 0.00001 -0.00007 -0.00005 2.09495 A4 2.10865 0.00000 0.00004 0.00001 0.00005 2.10870 A5 2.08651 0.00002 -0.00004 0.00011 0.00007 2.08658 A6 2.08803 -0.00002 0.00000 -0.00012 -0.00012 2.08791 A7 2.08054 0.00000 -0.00005 -0.00004 -0.00009 2.08045 A8 2.05727 0.00001 -0.00024 -0.00003 -0.00027 2.05700 A9 2.14521 -0.00001 0.00029 0.00007 0.00035 2.14557 A10 2.08611 0.00002 0.00002 0.00009 0.00011 2.08622 A11 2.15994 0.00003 0.00002 -0.00001 0.00000 2.15995 A12 2.03679 -0.00005 -0.00005 -0.00009 -0.00013 2.03666 A13 2.10892 -0.00002 0.00003 -0.00008 -0.00005 2.10888 A14 2.08865 0.00000 -0.00002 -0.00001 -0.00003 2.08862 A15 2.08561 0.00001 -0.00001 0.00008 0.00008 2.08569 A16 2.08947 -0.00001 -0.00003 -0.00001 -0.00004 2.08943 A17 2.09662 0.00000 0.00002 -0.00005 -0.00003 2.09659 A18 2.09709 0.00001 0.00001 0.00007 0.00007 2.09716 A19 1.91362 0.00000 0.00011 -0.00016 -0.00005 1.91357 A20 1.98380 0.00000 0.00030 0.00027 0.00057 1.98436 A21 1.93649 0.00001 -0.00023 0.00000 -0.00023 1.93626 A22 1.87508 0.00000 -0.00012 0.00004 -0.00008 1.87500 A23 1.85313 0.00001 0.00009 0.00015 0.00024 1.85337 A24 1.89620 -0.00002 -0.00016 -0.00030 -0.00046 1.89574 A25 2.05626 -0.00001 -0.00027 -0.00041 -0.00070 2.05557 A26 1.69593 0.00002 0.00034 0.00018 0.00051 1.69644 A27 1.87828 -0.00003 -0.00030 -0.00019 -0.00049 1.87779 A28 1.91627 0.00002 0.00010 -0.00018 -0.00007 1.91620 A29 1.92890 -0.00001 0.00017 -0.00018 -0.00001 1.92889 A30 2.00222 -0.00002 -0.00050 -0.00029 -0.00080 2.00142 A31 1.95166 0.00000 0.00009 0.00010 0.00019 1.95185 A32 1.88212 0.00001 0.00027 0.00012 0.00039 1.88251 A33 1.90847 0.00002 0.00004 0.00024 0.00028 1.90875 A34 1.78358 0.00000 -0.00007 0.00006 -0.00001 1.78358 D1 -0.00012 0.00000 -0.00019 0.00007 -0.00012 -0.00024 D2 -3.13873 0.00000 -0.00005 -0.00005 -0.00010 -3.13882 D3 3.13934 0.00000 -0.00015 0.00007 -0.00008 3.13925 D4 0.00073 0.00000 0.00000 -0.00006 -0.00006 0.00067 D5 0.00151 0.00000 -0.00010 0.00015 0.00005 0.00156 D6 3.14034 0.00000 -0.00009 0.00023 0.00014 3.14048 D7 -3.13795 0.00000 -0.00014 0.00016 0.00002 -3.13793 D8 0.00088 0.00000 -0.00013 0.00023 0.00010 0.00098 D9 0.00057 -0.00001 0.00031 -0.00028 0.00003 0.00061 D10 3.12291 -0.00001 0.00035 -0.00054 -0.00020 3.12271 D11 3.13918 -0.00001 0.00016 -0.00015 0.00001 3.13919 D12 -0.02167 -0.00001 0.00020 -0.00042 -0.00022 -0.02189 D13 -0.00240 0.00001 -0.00014 0.00026 0.00012 -0.00228 D14 -3.11494 0.00002 0.00026 0.00057 0.00083 -3.11411 D15 -3.12372 0.00001 -0.00017 0.00054 0.00037 -3.12335 D16 0.04693 0.00002 0.00023 0.00085 0.00109 0.04802 D17 -1.42956 0.00000 0.00222 0.00155 0.00377 -1.42579 D18 2.75492 0.00000 0.00208 0.00144 0.00353 2.75844 D19 0.61184 0.00002 0.00226 0.00164 0.00390 0.61574 D20 1.69201 -0.00001 0.00225 0.00127 0.00352 1.69553 D21 -0.40670 0.00000 0.00212 0.00117 0.00328 -0.40342 D22 -2.54978 0.00002 0.00229 0.00136 0.00365 -2.54613 D23 0.00385 0.00000 -0.00016 -0.00003 -0.00019 0.00366 D24 -3.13545 0.00000 0.00015 -0.00042 -0.00027 -3.13572 D25 3.11840 -0.00001 -0.00052 -0.00033 -0.00085 3.11755 D26 -0.02089 -0.00001 -0.00022 -0.00071 -0.00094 -0.02183 D27 1.90208 -0.00002 -0.00241 -0.00280 -0.00521 1.89686 D28 -0.23009 -0.00001 -0.00254 -0.00260 -0.00514 -0.23523 D29 -2.25066 0.00000 -0.00217 -0.00256 -0.00473 -2.25539 D30 -1.21121 -0.00001 -0.00203 -0.00249 -0.00452 -1.21574 D31 2.93981 0.00000 -0.00215 -0.00230 -0.00445 2.93536 D32 0.91923 0.00001 -0.00179 -0.00225 -0.00403 0.91520 D33 -0.00339 0.00000 0.00028 -0.00017 0.00010 -0.00329 D34 3.14096 0.00000 0.00026 -0.00025 0.00002 3.14098 D35 3.13590 0.00000 -0.00003 0.00021 0.00019 3.13609 D36 -0.00292 0.00000 -0.00004 0.00014 0.00010 -0.00282 D37 0.79936 0.00001 -0.00196 -0.00126 -0.00322 0.79614 D38 -1.18083 -0.00001 -0.00213 -0.00108 -0.00321 -1.18404 D39 -1.32097 0.00002 -0.00222 -0.00125 -0.00346 -1.32443 D40 2.98202 0.00000 -0.00238 -0.00107 -0.00345 2.97857 D41 2.96442 0.00001 -0.00218 -0.00129 -0.00347 2.96095 D42 0.98423 -0.00001 -0.00234 -0.00112 -0.00346 0.98077 D43 -1.06489 0.00001 -0.00022 -0.00029 -0.00050 -1.06540 D44 0.88435 -0.00001 -0.00038 -0.00046 -0.00084 0.88351 D45 0.84437 -0.00001 0.00228 0.00215 0.00443 0.84880 D46 -1.31296 0.00001 0.00220 0.00250 0.00470 -1.30827 D47 2.95982 -0.00001 0.00208 0.00216 0.00423 2.96405 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.010754 0.001800 NO RMS Displacement 0.002582 0.001200 NO Predicted change in Energy=-1.948058D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884916 -1.021494 0.184720 2 6 0 -1.622242 -1.389968 0.644452 3 6 0 -0.532167 -0.502572 0.549372 4 6 0 -0.729967 0.767851 -0.016728 5 6 0 -2.007805 1.129167 -0.479540 6 6 0 -3.080097 0.244709 -0.379522 7 1 0 0.810410 -0.806349 2.183251 8 1 0 -3.718308 -1.717852 0.262285 9 1 0 -1.476280 -2.377183 1.079946 10 6 0 0.783287 -0.955508 1.084060 11 1 0 -2.162538 2.112111 -0.924118 12 1 0 -4.064517 0.535887 -0.740700 13 1 0 0.623904 1.888341 -1.276467 14 8 0 1.570616 1.492485 0.510563 15 16 0 2.207595 -0.064450 0.376816 16 8 0 2.307529 -0.439554 -1.034819 17 6 0 0.367192 1.781976 -0.199803 18 1 0 0.085007 2.774846 0.211471 19 1 0 0.926422 -2.041465 0.915975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393367 0.000000 3 C 2.436736 1.408821 0.000000 4 C 2.808228 2.426829 1.404838 0.000000 5 C 2.415762 2.785329 2.428732 1.406277 0.000000 6 C 1.399905 2.417857 2.813045 2.434833 1.393585 7 H 4.206644 2.937059 2.136435 3.113001 4.333476 8 H 1.088795 2.155702 3.422108 3.897019 3.403182 9 H 2.150251 1.088831 2.164954 3.413344 3.874146 10 C 3.777418 2.483664 1.490457 2.543941 3.818496 11 H 3.401593 3.875163 3.415531 2.163943 1.089849 12 H 2.161780 3.404742 3.901305 3.420112 2.156444 13 H 4.786860 4.413889 3.222833 2.162269 2.852601 14 O 5.126210 4.303581 2.898871 2.468969 3.730603 15 S 5.185220 4.061561 2.779932 3.078452 4.464041 16 O 5.365391 4.377938 3.252308 3.423553 4.625077 17 C 4.310860 3.838209 2.566958 1.505233 2.478916 18 H 4.820099 4.521929 3.352096 2.178137 2.750566 19 H 4.012652 2.644591 2.151760 3.392022 4.539830 6 7 8 9 10 6 C 0.000000 7 H 4.775833 0.000000 8 H 2.161221 5.003023 0.000000 9 H 3.402439 2.985592 2.475879 0.000000 10 C 4.302131 1.109597 4.639057 2.669611 0.000000 11 H 2.150742 5.197266 4.300767 4.963969 4.703291 12 H 1.088263 5.840890 2.491020 4.301127 5.390289 13 H 4.150381 4.389281 5.850402 5.306426 3.699319 14 O 4.896767 2.942862 6.191981 4.958034 2.634664 15 S 5.350450 2.401197 6.153307 4.406139 1.822863 16 O 5.470297 3.568176 6.295017 4.748037 2.660670 17 C 3.778796 3.546099 5.399412 4.725967 3.052091 18 H 4.094966 4.151997 5.886605 5.453005 3.894168 19 H 4.791357 1.773404 4.701654 2.431578 1.108172 11 12 13 14 15 11 H 0.000000 12 H 2.477025 0.000000 13 H 2.817531 4.908918 0.000000 14 O 4.047058 5.851107 2.060689 0.000000 15 S 5.052515 6.399112 3.009121 1.687507 0.000000 16 O 5.148276 6.452981 2.883068 2.581477 1.464036 17 C 2.652010 4.635230 1.111944 1.427114 2.669993 18 H 2.603888 4.810209 1.813907 1.985180 3.548848 19 H 5.493615 5.856346 4.510177 3.614990 2.416751 16 17 18 19 16 O 0.000000 17 C 3.065511 0.000000 18 H 4.101854 1.111110 0.000000 19 H 2.877355 4.021990 4.939753 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 2.958302 -0.860107 0.128767 2 6 0 1.719096 -1.443547 -0.127042 3 6 0 0.559206 -0.652494 -0.243943 4 6 0 0.662691 0.741122 -0.100094 5 6 0 1.917716 1.319827 0.159964 6 6 0 3.059491 0.528742 0.272270 7 1 0 -0.801145 -1.539358 -1.632207 8 1 0 3.846483 -1.483390 0.218918 9 1 0 1.646525 -2.524574 -0.235060 10 6 0 -0.727483 -1.342917 -0.542624 11 1 0 1.999670 2.400223 0.277429 12 1 0 4.025359 0.988157 0.473151 13 1 0 -0.744543 2.090036 0.835603 14 8 0 -1.707380 1.098138 -0.692639 15 16 0 -2.201756 -0.385892 -0.059453 16 8 0 -2.225338 -0.317786 1.402808 17 6 0 -0.512611 1.678854 -0.171152 18 1 0 -0.330812 2.516430 -0.878245 19 1 0 -0.770152 -2.332949 -0.046579 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489576 0.7369101 0.6156137 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 343.1235105862 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Xyleneprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000164 0.000150 0.000038 Ang= 0.03 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) = -0.780081821895E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-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 0.000034836 -0.000042425 0.000031776 2 6 -0.000068252 -0.000013144 -0.000009331 3 6 0.000023439 0.000033191 -0.000013319 4 6 0.000034992 -0.000048154 0.000016169 5 6 -0.000059386 0.000009955 -0.000008737 6 6 0.000017716 0.000054343 -0.000022125 7 1 -0.000005183 0.000006411 -0.000007395 8 1 -0.000005979 0.000002890 -0.000005963 9 1 0.000011735 -0.000002198 -0.000004182 10 6 -0.000018159 -0.000014947 0.000026098 11 1 0.000006253 -0.000001604 0.000004417 12 1 -0.000003882 -0.000006442 0.000005846 13 1 0.000000678 -0.000014363 0.000008497 14 8 0.000033549 -0.000056535 -0.000020530 15 16 -0.000002642 0.000052425 -0.000028178 16 8 -0.000003948 0.000010043 0.000037245 17 6 -0.000006018 0.000040381 -0.000006897 18 1 0.000000207 -0.000015373 0.000001840 19 1 0.000010045 0.000005547 -0.000005232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068252 RMS 0.000025121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059130 RMS 0.000011966 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= -2.32D-07 DEPred=-1.95D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.86D-02 DXMaxT set to 7.08D-01 ITU= 0 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00285 0.01146 0.01611 0.01779 Eigenvalues --- 0.01984 0.02079 0.02118 0.02123 0.02132 Eigenvalues --- 0.02473 0.04341 0.05184 0.05998 0.06581 Eigenvalues --- 0.07002 0.10129 0.10953 0.11468 0.12008 Eigenvalues --- 0.12752 0.15898 0.16001 0.16003 0.16037 Eigenvalues --- 0.19642 0.21300 0.22000 0.22181 0.22664 Eigenvalues --- 0.23293 0.24599 0.29303 0.32235 0.32670 Eigenvalues --- 0.32827 0.33218 0.34149 0.34872 0.34931 Eigenvalues --- 0.34998 0.35047 0.37133 0.38257 0.41596 Eigenvalues --- 0.43061 0.43868 0.45853 0.46289 0.59947 Eigenvalues --- 0.90835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.03530453D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32387 -0.26392 -0.17748 0.13054 -0.01302 Iteration 1 RMS(Cart)= 0.00037553 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00003 -0.00010 -0.00002 -0.00012 2.63296 R2 2.64544 0.00004 0.00001 0.00012 0.00013 2.64557 R3 2.05752 0.00000 -0.00001 0.00002 0.00001 2.05753 R4 2.66229 0.00004 0.00000 0.00012 0.00013 2.66241 R5 2.05759 0.00000 -0.00001 0.00001 0.00001 2.05760 R6 2.65476 -0.00002 -0.00011 -0.00002 -0.00012 2.65464 R7 2.81656 0.00001 -0.00009 0.00002 -0.00008 2.81648 R8 2.65748 0.00004 0.00003 0.00012 0.00015 2.65763 R9 2.84448 0.00001 0.00003 0.00004 0.00007 2.84455 R10 2.63349 -0.00002 -0.00009 -0.00001 -0.00010 2.63340 R11 2.05952 0.00000 -0.00001 0.00000 -0.00002 2.05950 R12 2.05652 0.00000 -0.00001 0.00001 0.00000 2.05652 R13 2.09684 -0.00001 -0.00001 -0.00004 -0.00005 2.09679 R14 3.44471 0.00002 0.00011 0.00009 0.00020 3.44491 R15 2.09414 0.00000 -0.00001 -0.00001 -0.00002 2.09412 R16 2.10127 -0.00001 -0.00005 -0.00001 -0.00006 2.10121 R17 3.18893 -0.00006 -0.00012 -0.00024 -0.00036 3.18856 R18 2.69685 0.00000 0.00007 0.00001 0.00009 2.69694 R19 2.76663 -0.00004 -0.00004 -0.00003 -0.00007 2.76656 R20 2.09969 -0.00001 0.00001 -0.00005 -0.00004 2.09965 A1 2.09269 0.00000 0.00001 0.00000 0.00001 2.09270 A2 2.09554 0.00001 0.00001 0.00006 0.00007 2.09562 A3 2.09495 -0.00001 -0.00002 -0.00006 -0.00008 2.09486 A4 2.10870 0.00000 0.00001 0.00000 0.00000 2.10870 A5 2.08658 0.00001 0.00004 0.00007 0.00011 2.08669 A6 2.08791 -0.00001 -0.00005 -0.00007 -0.00011 2.08779 A7 2.08045 0.00000 -0.00002 0.00000 -0.00002 2.08043 A8 2.05700 0.00001 -0.00001 0.00002 0.00001 2.05701 A9 2.14557 -0.00001 0.00002 -0.00003 0.00001 2.14557 A10 2.08622 0.00001 0.00003 0.00001 0.00003 2.08625 A11 2.15995 0.00000 0.00008 0.00003 0.00012 2.16007 A12 2.03666 -0.00001 -0.00011 -0.00003 -0.00016 2.03650 A13 2.10888 -0.00001 -0.00002 -0.00001 -0.00003 2.10884 A14 2.08862 0.00000 -0.00001 -0.00004 -0.00005 2.08857 A15 2.08569 0.00001 0.00003 0.00005 0.00008 2.08577 A16 2.08943 0.00000 -0.00001 0.00001 0.00000 2.08943 A17 2.09659 -0.00001 -0.00002 -0.00007 -0.00009 2.09650 A18 2.09716 0.00001 0.00002 0.00006 0.00008 2.09725 A19 1.91357 -0.00001 0.00003 -0.00004 -0.00001 1.91356 A20 1.98436 0.00000 -0.00004 0.00002 -0.00001 1.98435 A21 1.93626 0.00001 0.00003 0.00004 0.00006 1.93632 A22 1.87500 0.00000 -0.00003 0.00004 0.00001 1.87501 A23 1.85337 0.00000 0.00012 0.00004 0.00016 1.85354 A24 1.89574 -0.00001 -0.00010 -0.00010 -0.00021 1.89553 A25 2.05557 0.00001 0.00003 0.00026 0.00030 2.05587 A26 1.69644 0.00000 0.00011 0.00014 0.00026 1.69670 A27 1.87779 -0.00001 -0.00014 -0.00005 -0.00019 1.87760 A28 1.91620 0.00000 0.00010 0.00006 0.00016 1.91636 A29 1.92889 -0.00001 -0.00002 -0.00002 -0.00004 1.92885 A30 2.00142 0.00000 -0.00011 0.00013 0.00003 2.00145 A31 1.95185 0.00000 -0.00001 -0.00003 -0.00005 1.95180 A32 1.88251 0.00000 -0.00002 -0.00010 -0.00012 1.88239 A33 1.90875 0.00001 0.00015 0.00008 0.00023 1.90898 A34 1.78358 0.00000 0.00002 -0.00005 -0.00003 1.78354 D1 -0.00024 0.00000 -0.00002 -0.00003 -0.00005 -0.00029 D2 -3.13882 0.00000 -0.00002 0.00005 0.00002 -3.13880 D3 3.13925 0.00000 0.00001 -0.00006 -0.00005 3.13920 D4 0.00067 0.00000 0.00000 0.00002 0.00002 0.00069 D5 0.00156 0.00000 0.00009 0.00006 0.00015 0.00171 D6 3.14048 0.00000 0.00008 0.00008 0.00016 3.14063 D7 -3.13793 0.00000 0.00006 0.00009 0.00015 -3.13778 D8 0.00098 0.00000 0.00005 0.00010 0.00016 0.00114 D9 0.00061 -0.00001 -0.00010 -0.00011 -0.00021 0.00040 D10 3.12271 -0.00001 -0.00011 -0.00026 -0.00037 3.12234 D11 3.13919 -0.00001 -0.00010 -0.00019 -0.00028 3.13891 D12 -0.02189 -0.00001 -0.00011 -0.00034 -0.00044 -0.02233 D13 -0.00228 0.00001 0.00015 0.00022 0.00038 -0.00191 D14 -3.11411 0.00001 0.00042 0.00000 0.00041 -3.11369 D15 -3.12335 0.00001 0.00016 0.00038 0.00054 -3.12280 D16 0.04802 0.00001 0.00043 0.00015 0.00058 0.04860 D17 -1.42579 0.00000 -0.00007 -0.00001 -0.00008 -1.42587 D18 2.75844 0.00000 -0.00003 -0.00005 -0.00008 2.75836 D19 0.61574 0.00001 0.00011 0.00004 0.00015 0.61589 D20 1.69553 0.00000 -0.00008 -0.00016 -0.00025 1.69528 D21 -0.40342 0.00000 -0.00004 -0.00020 -0.00025 -0.40367 D22 -2.54613 0.00000 0.00010 -0.00011 -0.00002 -2.54614 D23 0.00366 0.00000 -0.00009 -0.00020 -0.00029 0.00337 D24 -3.13572 0.00000 -0.00015 -0.00006 -0.00021 -3.13593 D25 3.11755 0.00000 -0.00033 0.00001 -0.00032 3.11723 D26 -0.02183 0.00000 -0.00039 0.00015 -0.00024 -0.02207 D27 1.89686 0.00000 -0.00053 0.00030 -0.00023 1.89663 D28 -0.23523 0.00000 -0.00041 0.00035 -0.00006 -0.23529 D29 -2.25539 0.00000 -0.00036 0.00035 -0.00001 -2.25539 D30 -1.21574 -0.00001 -0.00028 0.00008 -0.00020 -1.21594 D31 2.93536 0.00000 -0.00016 0.00013 -0.00003 2.93533 D32 0.91520 0.00000 -0.00010 0.00013 0.00003 0.91523 D33 -0.00329 0.00000 -0.00004 0.00006 0.00002 -0.00327 D34 3.14098 0.00000 -0.00003 0.00004 0.00001 3.14099 D35 3.13609 0.00000 0.00003 -0.00008 -0.00005 3.13604 D36 -0.00282 0.00000 0.00003 -0.00009 -0.00006 -0.00288 D37 0.79614 0.00000 -0.00020 -0.00010 -0.00030 0.79584 D38 -1.18404 0.00000 -0.00031 -0.00021 -0.00052 -1.18456 D39 -1.32443 0.00000 -0.00019 -0.00010 -0.00029 -1.32472 D40 2.97857 0.00000 -0.00030 -0.00020 -0.00051 2.97806 D41 2.96095 0.00000 -0.00027 -0.00011 -0.00038 2.96057 D42 0.98077 0.00000 -0.00038 -0.00022 -0.00060 0.98016 D43 -1.06540 0.00001 0.00017 0.00056 0.00072 -1.06467 D44 0.88351 0.00001 0.00009 0.00058 0.00067 0.88418 D45 0.84880 -0.00001 0.00008 -0.00068 -0.00060 0.84820 D46 -1.30827 0.00000 0.00019 -0.00066 -0.00047 -1.30874 D47 2.96405 -0.00001 0.00002 -0.00069 -0.00067 2.96338 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001299 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-5.864007D-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) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,17) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1082 -DE/DX = 0.0 ! ! R16 R(13,17) 1.1119 -DE/DX = 0.0 ! ! R17 R(14,15) 1.6875 -DE/DX = -0.0001 ! ! R18 R(14,17) 1.4271 -DE/DX = 0.0 ! ! R19 R(15,16) 1.464 -DE/DX = 0.0 ! ! R20 R(17,18) 1.1111 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9024 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0658 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0317 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8195 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5521 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6282 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2007 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8574 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9318 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5317 -DE/DX = 0.0 ! ! A11 A(3,4,17) 123.7558 -DE/DX = 0.0 ! ! A12 A(5,4,17) 116.692 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8297 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.6689 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5012 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7157 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.1255 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1586 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6394 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.6957 -DE/DX = 0.0 ! ! A21 A(3,10,19) 110.9395 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.4298 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1904 -DE/DX = 0.0 ! ! A24 A(15,10,19) 108.6178 -DE/DX = 0.0 ! ! A25 A(15,14,17) 117.7753 -DE/DX = 0.0 ! ! A26 A(10,15,14) 97.1988 -DE/DX = 0.0 ! ! A27 A(10,15,16) 107.5892 -DE/DX = 0.0 ! ! A28 A(14,15,16) 109.79 -DE/DX = 0.0 ! ! A29 A(4,17,13) 110.5175 -DE/DX = 0.0 ! ! A30 A(4,17,14) 114.673 -DE/DX = 0.0 ! ! A31 A(4,17,18) 111.8329 -DE/DX = 0.0 ! ! A32 A(13,17,14) 107.8601 -DE/DX = 0.0 ! ! A33 A(13,17,18) 109.3634 -DE/DX = 0.0 ! ! A34 A(14,17,18) 102.1914 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0135 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8414 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8661 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0382 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0895 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.936 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7901 -DE/DX = 0.0 ! ! D8 D(8,1,6,12) 0.0564 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0348 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.9181 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8625 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.2542 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1309 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) -178.4251 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.9545 -DE/DX = 0.0 ! ! D16 D(10,3,4,17) 2.7512 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -81.6919 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 158.0472 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 35.2792 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 97.1467 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -23.1142 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) -145.8823 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.2097 -DE/DX = 0.0 ! ! D24 D(3,4,5,11) -179.6635 -DE/DX = 0.0 ! ! D25 D(17,4,5,6) 178.6224 -DE/DX = 0.0 ! ! D26 D(17,4,5,11) -1.2508 -DE/DX = 0.0 ! ! D27 D(3,4,17,13) 108.6823 -DE/DX = 0.0 ! ! D28 D(3,4,17,14) -13.4774 -DE/DX = 0.0 ! ! D29 D(3,4,17,18) -129.2242 -DE/DX = 0.0 ! ! D30 D(5,4,17,13) -69.6565 -DE/DX = 0.0 ! ! D31 D(5,4,17,14) 168.1838 -DE/DX = 0.0 ! ! D32 D(5,4,17,18) 52.4369 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1886 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.965 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 179.6848 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1617 -DE/DX = 0.0 ! ! D37 D(3,10,15,14) 45.6154 -DE/DX = 0.0 ! ! D38 D(3,10,15,16) -67.8405 -DE/DX = 0.0 ! ! D39 D(7,10,15,14) -75.8843 -DE/DX = 0.0 ! ! D40 D(7,10,15,16) 170.6598 -DE/DX = 0.0 ! ! D41 D(19,10,15,14) 169.6498 -DE/DX = 0.0 ! ! D42 D(19,10,15,16) 56.1939 -DE/DX = 0.0 ! ! D43 D(17,14,15,10) -61.0427 -DE/DX = 0.0 ! ! D44 D(17,14,15,16) 50.6211 -DE/DX = 0.0 ! ! D45 D(15,14,17,4) 48.6324 -DE/DX = 0.0 ! ! D46 D(15,14,17,13) -74.9583 -DE/DX = 0.0 ! ! D47 D(15,14,17,18) 169.8277 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884916 -1.021494 0.184720 2 6 0 -1.622242 -1.389968 0.644452 3 6 0 -0.532167 -0.502572 0.549372 4 6 0 -0.729967 0.767851 -0.016728 5 6 0 -2.007805 1.129167 -0.479540 6 6 0 -3.080097 0.244709 -0.379522 7 1 0 0.810410 -0.806349 2.183251 8 1 0 -3.718308 -1.717852 0.262285 9 1 0 -1.476280 -2.377183 1.079946 10 6 0 0.783287 -0.955508 1.084060 11 1 0 -2.162538 2.112111 -0.924118 12 1 0 -4.064517 0.535887 -0.740700 13 1 0 0.623904 1.888341 -1.276467 14 8 0 1.570616 1.492485 0.510563 15 16 0 2.207595 -0.064450 0.376816 16 8 0 2.307529 -0.439554 -1.034819 17 6 0 0.367192 1.781976 -0.199803 18 1 0 0.085007 2.774846 0.211471 19 1 0 0.926422 -2.041465 0.915975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393367 0.000000 3 C 2.436736 1.408821 0.000000 4 C 2.808228 2.426829 1.404838 0.000000 5 C 2.415762 2.785329 2.428732 1.406277 0.000000 6 C 1.399905 2.417857 2.813045 2.434833 1.393585 7 H 4.206644 2.937059 2.136435 3.113001 4.333476 8 H 1.088795 2.155702 3.422108 3.897019 3.403182 9 H 2.150251 1.088831 2.164954 3.413344 3.874146 10 C 3.777418 2.483664 1.490457 2.543941 3.818496 11 H 3.401593 3.875163 3.415531 2.163943 1.089849 12 H 2.161780 3.404742 3.901305 3.420112 2.156444 13 H 4.786860 4.413889 3.222833 2.162269 2.852601 14 O 5.126210 4.303581 2.898871 2.468969 3.730603 15 S 5.185220 4.061561 2.779932 3.078452 4.464041 16 O 5.365391 4.377938 3.252308 3.423553 4.625077 17 C 4.310860 3.838209 2.566958 1.505233 2.478916 18 H 4.820099 4.521929 3.352096 2.178137 2.750566 19 H 4.012652 2.644591 2.151760 3.392022 4.539830 6 7 8 9 10 6 C 0.000000 7 H 4.775833 0.000000 8 H 2.161221 5.003023 0.000000 9 H 3.402439 2.985592 2.475879 0.000000 10 C 4.302131 1.109597 4.639057 2.669611 0.000000 11 H 2.150742 5.197266 4.300767 4.963969 4.703291 12 H 1.088263 5.840890 2.491020 4.301127 5.390289 13 H 4.150381 4.389281 5.850402 5.306426 3.699319 14 O 4.896767 2.942862 6.191981 4.958034 2.634664 15 S 5.350450 2.401197 6.153307 4.406139 1.822863 16 O 5.470297 3.568176 6.295017 4.748037 2.660670 17 C 3.778796 3.546099 5.399412 4.725967 3.052091 18 H 4.094966 4.151997 5.886605 5.453005 3.894168 19 H 4.791357 1.773404 4.701654 2.431578 1.108172 11 12 13 14 15 11 H 0.000000 12 H 2.477025 0.000000 13 H 2.817531 4.908918 0.000000 14 O 4.047058 5.851107 2.060689 0.000000 15 S 5.052515 6.399112 3.009121 1.687507 0.000000 16 O 5.148276 6.452981 2.883068 2.581477 1.464036 17 C 2.652010 4.635230 1.111944 1.427114 2.669993 18 H 2.603888 4.810209 1.813907 1.985180 3.548848 19 H 5.493615 5.856346 4.510177 3.614990 2.416751 16 17 18 19 16 O 0.000000 17 C 3.065511 0.000000 18 H 4.101854 1.111110 0.000000 19 H 2.877355 4.021990 4.939753 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 2.958302 -0.860107 0.128767 2 6 0 1.719096 -1.443547 -0.127042 3 6 0 0.559206 -0.652494 -0.243943 4 6 0 0.662691 0.741122 -0.100094 5 6 0 1.917716 1.319827 0.159964 6 6 0 3.059491 0.528742 0.272270 7 1 0 -0.801145 -1.539358 -1.632207 8 1 0 3.846483 -1.483390 0.218918 9 1 0 1.646525 -2.524574 -0.235060 10 6 0 -0.727483 -1.342917 -0.542624 11 1 0 1.999670 2.400223 0.277429 12 1 0 4.025359 0.988157 0.473151 13 1 0 -0.744543 2.090036 0.835603 14 8 0 -1.707380 1.098138 -0.692639 15 16 0 -2.201756 -0.385892 -0.059453 16 8 0 -2.225338 -0.317786 1.402808 17 6 0 -0.512611 1.678854 -0.171152 18 1 0 -0.330812 2.516430 -0.878245 19 1 0 -0.770152 -2.332949 -0.046579 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489576 0.7369101 0.6156137 ********************************************************************** 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 -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53535 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119033 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201292 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896928 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092752 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142168 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158012 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 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 0.805153 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 0.847935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606978 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852356 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850818 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852888 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.572230 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784116 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691595 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.019480 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844764 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 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.807096 Mulliken charges: 1 1 C -0.119033 2 C -0.201292 3 C 0.103072 4 C -0.092752 5 C -0.142168 6 C -0.158012 7 H 0.194847 8 H 0.145595 9 H 0.152065 10 C -0.606978 11 H 0.147644 12 H 0.149182 13 H 0.147112 14 O -0.572230 15 S 1.215884 16 O -0.691595 17 C -0.019480 18 H 0.155236 19 H 0.192904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026561 2 C -0.049227 3 C 0.103072 4 C -0.092752 5 C 0.005476 6 C -0.008830 10 C -0.219227 14 O -0.572230 15 S 1.215884 16 O -0.691595 17 C 0.282867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4425 Y= -0.9276 Z= -2.6641 Tot= 3.1684 N-N= 3.431235105862D+02 E-N=-6.145780528473D+02 KE=-3.440770325116D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RPM6|ZDO|C8H8O2S1|MEA15|03-Nov-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-2.8849164897,-1.0214936401,0.184720377|C,-1.62224 23707,-1.3899682291,0.6444518502|C,-0.5321670938,-0.5025722051,0.54937 20043|C,-0.7299667397,0.7678511389,-0.0167278072|C,-2.0078052435,1.129 1672593,-0.4795397667|C,-3.0800971166,0.2447087967,-0.3795223081|H,0.8 104102673,-0.8063486448,2.1832513928|H,-3.7183083797,-1.7178524052,0.2 62285246|H,-1.476280474,-2.3771831044,1.0799461475|C,0.7832874043,-0.9 555075501,1.0840597615|H,-2.1625376777,2.1121111592,-0.9241179037|H,-4 .064516981,0.5358865838,-0.7406995076|H,0.6239043123,1.8883410427,-1.2 764667678|O,1.5706156553,1.4924851984,0.5105631327|S,2.20759478,-0.064 4500736,0.3768155095|O,2.3075292717,-0.4395541258,-1.0348185527|C,0.36 71924391,1.7819764599,-0.1998033927|H,0.0850065515,2.7748455867,0.2114 706991|H,0.9264218849,-2.0414652471,0.9159748859||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.0780082|RMSD=3.983e-009|RMSF=2.512e-005|Dipole=-0 .5965662,-0.0792355,1.0916316|PG=C01 [X(C8H8O2S1)]||@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 9 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 09:29:52 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Xyleneprod2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8849164897,-1.0214936401,0.184720377 C,0,-1.6222423707,-1.3899682291,0.6444518502 C,0,-0.5321670938,-0.5025722051,0.5493720043 C,0,-0.7299667397,0.7678511389,-0.0167278072 C,0,-2.0078052435,1.1291672593,-0.4795397667 C,0,-3.0800971166,0.2447087967,-0.3795223081 H,0,0.8104102673,-0.8063486448,2.1832513928 H,0,-3.7183083797,-1.7178524052,0.262285246 H,0,-1.476280474,-2.3771831044,1.0799461475 C,0,0.7832874043,-0.9555075501,1.0840597615 H,0,-2.1625376777,2.1121111592,-0.9241179037 H,0,-4.064516981,0.5358865838,-0.7406995076 H,0,0.6239043123,1.8883410427,-1.2764667678 O,0,1.5706156553,1.4924851984,0.5105631327 S,0,2.20759478,-0.0644500736,0.3768155095 O,0,2.3075292717,-0.4395541258,-1.0348185527 C,0,0.3671924391,1.7819764599,-0.1998033927 H,0,0.0850065515,2.7748455867,0.2114706991 H,0,0.9264218849,-2.0414652471,0.9159748859 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) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1096 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8229 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1082 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.1119 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.6875 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.4271 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.464 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.1111 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9024 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0658 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0317 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8195 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5521 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6282 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2007 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8574 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9318 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5317 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 123.7558 calculate D2E/DX2 analytically ! ! A12 A(5,4,17) 116.692 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8297 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.6689 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5012 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7157 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.1255 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1586 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.6394 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.6957 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 110.9395 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 107.4298 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 106.1904 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 108.6178 calculate D2E/DX2 analytically ! ! A25 A(15,14,17) 117.7753 calculate D2E/DX2 analytically ! ! A26 A(10,15,14) 97.1988 calculate D2E/DX2 analytically ! ! A27 A(10,15,16) 107.5892 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 109.79 calculate D2E/DX2 analytically ! ! A29 A(4,17,13) 110.5175 calculate D2E/DX2 analytically ! ! A30 A(4,17,14) 114.673 calculate D2E/DX2 analytically ! ! A31 A(4,17,18) 111.8329 calculate D2E/DX2 analytically ! ! A32 A(13,17,14) 107.8601 calculate D2E/DX2 analytically ! ! A33 A(13,17,18) 109.3634 calculate D2E/DX2 analytically ! ! A34 A(14,17,18) 102.1914 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0135 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8414 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.8661 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0382 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0895 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.936 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7901 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,12) 0.0564 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0348 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.9181 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8625 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.2542 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.1309 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,17) -178.4251 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.9545 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,17) 2.7512 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -81.6919 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 158.0472 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) 35.2792 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 97.1467 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -23.1142 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) -145.8823 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.2097 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,11) -179.6635 calculate D2E/DX2 analytically ! ! D25 D(17,4,5,6) 178.6224 calculate D2E/DX2 analytically ! ! D26 D(17,4,5,11) -1.2508 calculate D2E/DX2 analytically ! ! D27 D(3,4,17,13) 108.6823 calculate D2E/DX2 analytically ! ! D28 D(3,4,17,14) -13.4774 calculate D2E/DX2 analytically ! ! D29 D(3,4,17,18) -129.2242 calculate D2E/DX2 analytically ! ! D30 D(5,4,17,13) -69.6565 calculate D2E/DX2 analytically ! ! D31 D(5,4,17,14) 168.1838 calculate D2E/DX2 analytically ! ! D32 D(5,4,17,18) 52.4369 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1886 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.965 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.6848 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.1617 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,14) 45.6154 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,16) -67.8405 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,14) -75.8843 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,16) 170.6598 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,14) 169.6498 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,16) 56.1939 calculate D2E/DX2 analytically ! ! D43 D(17,14,15,10) -61.0427 calculate D2E/DX2 analytically ! ! D44 D(17,14,15,16) 50.6211 calculate D2E/DX2 analytically ! ! D45 D(15,14,17,4) 48.6324 calculate D2E/DX2 analytically ! ! D46 D(15,14,17,13) -74.9583 calculate D2E/DX2 analytically ! ! D47 D(15,14,17,18) 169.8277 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 -2.884916 -1.021494 0.184720 2 6 0 -1.622242 -1.389968 0.644452 3 6 0 -0.532167 -0.502572 0.549372 4 6 0 -0.729967 0.767851 -0.016728 5 6 0 -2.007805 1.129167 -0.479540 6 6 0 -3.080097 0.244709 -0.379522 7 1 0 0.810410 -0.806349 2.183251 8 1 0 -3.718308 -1.717852 0.262285 9 1 0 -1.476280 -2.377183 1.079946 10 6 0 0.783287 -0.955508 1.084060 11 1 0 -2.162538 2.112111 -0.924118 12 1 0 -4.064517 0.535887 -0.740700 13 1 0 0.623904 1.888341 -1.276467 14 8 0 1.570616 1.492485 0.510563 15 16 0 2.207595 -0.064450 0.376816 16 8 0 2.307529 -0.439554 -1.034819 17 6 0 0.367192 1.781976 -0.199803 18 1 0 0.085007 2.774846 0.211471 19 1 0 0.926422 -2.041465 0.915975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393367 0.000000 3 C 2.436736 1.408821 0.000000 4 C 2.808228 2.426829 1.404838 0.000000 5 C 2.415762 2.785329 2.428732 1.406277 0.000000 6 C 1.399905 2.417857 2.813045 2.434833 1.393585 7 H 4.206644 2.937059 2.136435 3.113001 4.333476 8 H 1.088795 2.155702 3.422108 3.897019 3.403182 9 H 2.150251 1.088831 2.164954 3.413344 3.874146 10 C 3.777418 2.483664 1.490457 2.543941 3.818496 11 H 3.401593 3.875163 3.415531 2.163943 1.089849 12 H 2.161780 3.404742 3.901305 3.420112 2.156444 13 H 4.786860 4.413889 3.222833 2.162269 2.852601 14 O 5.126210 4.303581 2.898871 2.468969 3.730603 15 S 5.185220 4.061561 2.779932 3.078452 4.464041 16 O 5.365391 4.377938 3.252308 3.423553 4.625077 17 C 4.310860 3.838209 2.566958 1.505233 2.478916 18 H 4.820099 4.521929 3.352096 2.178137 2.750566 19 H 4.012652 2.644591 2.151760 3.392022 4.539830 6 7 8 9 10 6 C 0.000000 7 H 4.775833 0.000000 8 H 2.161221 5.003023 0.000000 9 H 3.402439 2.985592 2.475879 0.000000 10 C 4.302131 1.109597 4.639057 2.669611 0.000000 11 H 2.150742 5.197266 4.300767 4.963969 4.703291 12 H 1.088263 5.840890 2.491020 4.301127 5.390289 13 H 4.150381 4.389281 5.850402 5.306426 3.699319 14 O 4.896767 2.942862 6.191981 4.958034 2.634664 15 S 5.350450 2.401197 6.153307 4.406139 1.822863 16 O 5.470297 3.568176 6.295017 4.748037 2.660670 17 C 3.778796 3.546099 5.399412 4.725967 3.052091 18 H 4.094966 4.151997 5.886605 5.453005 3.894168 19 H 4.791357 1.773404 4.701654 2.431578 1.108172 11 12 13 14 15 11 H 0.000000 12 H 2.477025 0.000000 13 H 2.817531 4.908918 0.000000 14 O 4.047058 5.851107 2.060689 0.000000 15 S 5.052515 6.399112 3.009121 1.687507 0.000000 16 O 5.148276 6.452981 2.883068 2.581477 1.464036 17 C 2.652010 4.635230 1.111944 1.427114 2.669993 18 H 2.603888 4.810209 1.813907 1.985180 3.548848 19 H 5.493615 5.856346 4.510177 3.614990 2.416751 16 17 18 19 16 O 0.000000 17 C 3.065511 0.000000 18 H 4.101854 1.111110 0.000000 19 H 2.877355 4.021990 4.939753 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 2.958302 -0.860107 0.128767 2 6 0 1.719096 -1.443547 -0.127042 3 6 0 0.559206 -0.652494 -0.243943 4 6 0 0.662691 0.741122 -0.100094 5 6 0 1.917716 1.319827 0.159964 6 6 0 3.059491 0.528742 0.272270 7 1 0 -0.801145 -1.539358 -1.632207 8 1 0 3.846483 -1.483390 0.218918 9 1 0 1.646525 -2.524574 -0.235060 10 6 0 -0.727483 -1.342917 -0.542624 11 1 0 1.999670 2.400223 0.277429 12 1 0 4.025359 0.988157 0.473151 13 1 0 -0.744543 2.090036 0.835603 14 8 0 -1.707380 1.098138 -0.692639 15 16 0 -2.201756 -0.385892 -0.059453 16 8 0 -2.225338 -0.317786 1.402808 17 6 0 -0.512611 1.678854 -0.171152 18 1 0 -0.330812 2.516430 -0.878245 19 1 0 -0.770152 -2.332949 -0.046579 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489576 0.7369101 0.6156137 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 343.1235105862 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Xyleneprod2.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) = -0.780081821878E-01 A.U. after 2 cycles NFock= 1 Conv=0.75D-09 -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=3.80D-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 -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53535 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119033 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201292 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896928 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092752 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142168 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158012 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 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 0.805153 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 0.847935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606978 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852356 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850818 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852888 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.572230 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784116 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691595 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.019480 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844764 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 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.807096 Mulliken charges: 1 1 C -0.119033 2 C -0.201292 3 C 0.103072 4 C -0.092752 5 C -0.142168 6 C -0.158012 7 H 0.194847 8 H 0.145595 9 H 0.152065 10 C -0.606978 11 H 0.147644 12 H 0.149182 13 H 0.147112 14 O -0.572230 15 S 1.215884 16 O -0.691595 17 C -0.019480 18 H 0.155236 19 H 0.192904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026561 2 C -0.049227 3 C 0.103072 4 C -0.092752 5 C 0.005476 6 C -0.008830 10 C -0.219227 14 O -0.572230 15 S 1.215884 16 O -0.691595 17 C 0.282867 APT charges: 1 1 C -0.133487 2 C -0.242760 3 C 0.192382 4 C -0.109764 5 C -0.124428 6 C -0.241835 7 H 0.200806 8 H 0.180702 9 H 0.178507 10 C -0.813891 11 H 0.170479 12 H 0.188373 13 H 0.113398 14 O -0.781052 15 S 1.564303 16 O -0.775176 17 C 0.083819 18 H 0.131764 19 H 0.217878 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047215 2 C -0.064253 3 C 0.192382 4 C -0.109764 5 C 0.046051 6 C -0.053462 10 C -0.395207 14 O -0.781052 15 S 1.564303 16 O -0.775176 17 C 0.328980 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4425 Y= -0.9276 Z= -2.6641 Tot= 3.1684 N-N= 3.431235105862D+02 E-N=-6.145780528521D+02 KE=-3.440770325090D+01 Exact polarizability: 119.843 -0.605 102.519 1.171 0.691 50.095 Approx polarizability: 87.923 0.831 93.836 2.988 0.626 44.299 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 --- -0.6352 -0.1256 -0.0920 0.8126 1.0231 2.7592 Low frequencies --- 28.0350 97.3017 141.4342 Diagonal vibrational polarizability: 183.4598686 48.6215681 58.5365828 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 -- 28.0343 97.3016 141.4342 Red. masses -- 4.1177 5.3535 2.9742 Frc consts -- 0.0019 0.0299 0.0351 IR Inten -- 5.7002 9.0378 11.4369 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 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 8 1 -0.09 -0.04 0.22 -0.05 -0.05 0.29 -0.05 -0.01 0.14 9 1 -0.06 -0.01 0.02 -0.09 -0.02 0.41 -0.05 -0.03 0.20 10 6 -0.02 0.06 -0.21 0.01 0.07 -0.06 -0.01 0.01 -0.11 11 1 -0.03 -0.01 0.03 0.14 0.05 -0.42 -0.01 0.02 -0.18 12 1 -0.07 -0.04 0.22 0.09 0.00 -0.27 0.00 0.02 -0.19 13 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 14 8 -0.08 0.01 0.02 -0.03 0.10 0.19 0.02 -0.01 -0.06 15 16 0.03 0.00 0.08 -0.01 0.02 -0.03 0.01 -0.02 -0.03 16 8 0.25 -0.06 0.08 -0.14 -0.29 -0.03 0.18 0.11 -0.03 17 6 0.00 0.04 -0.19 0.06 0.05 0.01 -0.08 -0.05 0.22 18 1 -0.01 -0.11 -0.37 0.00 0.03 -0.04 -0.10 0.19 0.50 19 1 -0.01 -0.05 -0.43 -0.02 0.02 -0.16 -0.03 -0.06 -0.25 4 5 6 A A A Frequencies -- 225.5565 254.8545 294.4474 Red. masses -- 3.1009 3.3824 7.3299 Frc consts -- 0.0929 0.1294 0.3744 IR Inten -- 5.3686 3.3203 19.5483 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 0.11 0.22 -0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 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 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 12 1 0.06 0.02 -0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 13 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 14 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 15 16 0.00 0.01 -0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 16 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 17 6 0.01 0.03 -0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 18 1 0.11 -0.15 -0.27 0.04 0.05 0.02 0.09 -0.23 -0.21 19 1 -0.07 -0.05 -0.22 -0.05 0.09 0.61 -0.06 -0.11 -0.17 7 8 9 A A A Frequencies -- 339.0017 393.0368 410.0782 Red. masses -- 5.8892 9.0082 2.4849 Frc consts -- 0.3988 0.8199 0.2462 IR Inten -- 20.3656 26.3152 12.1396 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 0.18 -0.19 0.08 0.12 0.14 0.10 0.11 0.19 -0.05 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 1 0.28 0.01 0.05 0.25 -0.03 -0.11 0.06 0.05 -0.54 12 1 0.08 -0.26 -0.02 0.18 -0.07 0.24 -0.03 0.01 0.05 13 1 -0.04 0.27 -0.07 -0.09 -0.24 -0.01 -0.05 0.26 -0.12 14 8 -0.10 -0.02 0.16 -0.25 -0.01 -0.01 0.02 0.00 0.00 15 16 0.07 -0.19 -0.06 -0.31 0.01 -0.07 0.01 0.00 -0.01 16 8 0.02 0.16 -0.08 0.22 -0.02 -0.04 0.01 0.00 -0.01 17 6 -0.07 0.13 -0.01 -0.09 -0.17 -0.05 0.01 0.02 0.00 18 1 -0.20 0.02 -0.18 -0.16 -0.14 -0.03 0.12 -0.14 -0.17 19 1 0.26 0.04 0.18 -0.07 0.24 0.19 -0.06 -0.08 -0.18 10 11 12 A A A Frequencies -- 437.0807 454.8318 568.7197 Red. masses -- 6.2501 2.7001 6.2562 Frc consts -- 0.7035 0.3291 1.1922 IR Inten -- 21.6882 1.4231 1.5909 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 -0.19 -0.27 -0.01 -0.06 -0.13 0.04 -0.16 -0.22 -0.09 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 1 -0.05 0.07 0.13 0.00 -0.06 0.23 0.06 -0.26 -0.17 12 1 0.15 0.09 -0.24 0.10 0.04 -0.56 0.14 0.14 0.13 13 1 0.28 0.24 -0.08 -0.14 0.09 -0.07 -0.14 0.18 -0.01 14 8 0.22 -0.13 0.17 -0.07 0.01 -0.05 -0.01 0.06 -0.06 15 16 -0.16 -0.06 -0.04 0.00 0.02 0.01 0.01 -0.01 0.03 16 8 0.09 0.07 -0.04 -0.01 -0.01 0.02 -0.03 0.00 0.03 17 6 0.21 -0.03 0.02 -0.06 -0.01 -0.01 -0.08 0.16 0.02 18 1 0.16 -0.22 -0.25 0.02 -0.08 -0.07 -0.02 0.15 0.03 19 1 -0.08 -0.04 0.09 0.07 0.10 0.16 -0.06 -0.21 -0.12 13 14 15 A A A Frequencies -- 613.8544 639.2006 663.1217 Red. masses -- 6.2061 3.4261 5.8115 Frc consts -- 1.3778 0.8248 1.5056 IR Inten -- 36.0184 26.4048 68.1295 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 -0.06 -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 0.05 0.06 0.02 0.11 0.34 0.00 -0.12 -0.21 0.04 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 1 -0.07 -0.08 -0.04 -0.10 -0.07 0.39 0.05 0.09 -0.32 12 1 -0.30 0.09 0.10 -0.02 0.06 -0.20 -0.04 -0.04 0.13 13 1 -0.03 0.48 -0.05 0.19 -0.14 0.10 0.03 0.23 -0.06 14 8 0.21 -0.17 0.10 0.07 0.14 -0.04 0.03 0.32 -0.17 15 16 -0.13 0.02 -0.02 -0.05 -0.10 0.01 -0.09 -0.18 0.05 16 8 0.05 0.02 -0.02 0.02 -0.01 0.00 0.00 -0.01 0.05 17 6 -0.03 0.24 0.07 0.06 0.12 -0.04 0.08 0.08 0.03 18 1 -0.13 0.07 -0.18 0.00 0.32 0.19 0.46 0.01 0.02 19 1 0.12 0.12 0.07 -0.05 -0.15 -0.23 0.17 0.11 0.20 16 17 18 A A A Frequencies -- 747.0176 792.7564 828.0737 Red. masses -- 4.9325 1.2669 4.6033 Frc consts -- 1.6217 0.4691 1.8598 IR Inten -- 22.7596 47.7785 13.0748 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 0.12 -0.02 6 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 7 1 -0.31 0.39 0.14 -0.03 -0.16 0.01 0.03 -0.14 -0.02 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 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 12 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 13 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 14 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 15 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 16 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 17 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 18 1 0.11 -0.15 -0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 19 1 -0.22 0.32 0.15 -0.01 0.15 0.17 0.02 0.04 0.07 19 20 21 A A A Frequencies -- 854.8650 873.4665 897.5151 Red. masses -- 1.9678 2.7183 1.4063 Frc consts -- 0.8473 1.2219 0.6674 IR Inten -- 41.3228 16.6384 10.1619 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 -0.38 0.47 0.03 0.22 0.38 0.02 0.12 -0.18 -0.01 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 1 0.16 0.12 -0.26 -0.11 -0.10 -0.31 0.09 0.05 -0.53 12 1 0.03 -0.03 -0.32 0.03 0.08 -0.26 0.03 0.02 -0.18 13 1 -0.04 0.00 0.00 0.12 -0.08 0.01 0.04 -0.19 0.05 14 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 -0.01 0.02 15 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 -0.01 0.00 16 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.02 17 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 0.01 0.03 -0.06 18 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 -0.11 0.19 0.12 19 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 -0.12 0.10 0.11 22 23 24 A A A Frequencies -- 943.8704 971.1850 984.4316 Red. masses -- 1.6088 1.7347 1.7164 Frc consts -- 0.8444 0.9640 0.9800 IR Inten -- 2.2868 8.7473 0.4748 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 -0.17 0.10 0.02 -0.04 0.01 0.00 -0.06 0.02 0.01 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 1 0.03 0.01 -0.29 0.08 0.05 -0.43 -0.08 -0.05 0.43 12 1 -0.09 -0.03 0.50 0.02 -0.02 -0.01 0.09 0.06 -0.58 13 1 0.05 -0.35 0.08 -0.01 0.38 -0.08 -0.01 -0.14 0.03 14 8 0.00 -0.01 0.03 0.01 0.02 -0.03 0.00 -0.01 0.01 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.04 0.03 -0.11 -0.05 -0.04 0.13 0.02 0.01 -0.05 18 1 -0.12 0.29 0.22 0.10 -0.33 -0.25 -0.03 0.12 0.09 19 1 0.15 -0.04 -0.05 0.01 -0.01 0.00 0.06 0.00 0.00 25 26 27 A A A Frequencies -- 1058.0357 1070.2469 1092.8932 Red. masses -- 2.3511 5.3009 1.7021 Frc consts -- 1.5507 3.5774 1.1978 IR Inten -- 96.2245 123.8769 39.5465 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 0.03 -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 -0.66 -0.13 0.05 -0.14 -0.10 0.02 0.71 0.06 -0.04 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 1 -0.15 0.01 0.01 0.40 -0.05 0.06 -0.13 0.04 -0.03 12 1 0.07 -0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 13 1 0.03 0.01 0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 14 8 0.01 0.00 0.00 0.06 0.05 0.02 0.00 -0.01 0.00 15 16 0.00 0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 16 8 0.01 -0.01 -0.19 0.01 -0.01 -0.27 0.00 0.00 -0.13 17 6 -0.02 0.00 0.00 -0.06 -0.08 -0.02 -0.01 0.01 -0.01 18 1 0.06 -0.01 0.01 -0.08 -0.04 -0.03 0.07 0.04 0.05 19 1 0.58 0.05 0.08 -0.17 0.09 0.13 -0.59 0.01 -0.02 28 29 30 A A A Frequencies -- 1114.6150 1151.5141 1155.3858 Red. masses -- 5.7575 1.2212 1.3543 Frc consts -- 4.2144 0.9541 1.0652 IR Inten -- 37.0756 4.8386 4.0749 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 0.05 -0.05 -0.01 -0.04 0.06 0.00 0.09 -0.01 0.00 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 1 -0.07 0.01 0.03 -0.28 0.07 -0.01 0.39 -0.09 0.06 12 1 0.07 0.07 0.02 0.08 -0.15 0.00 0.16 -0.52 -0.02 13 1 0.26 -0.10 0.00 0.59 0.07 0.14 0.19 0.01 0.04 14 8 0.28 0.18 0.09 -0.01 0.00 -0.05 0.01 0.01 -0.01 15 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 17 6 -0.33 -0.26 -0.15 0.00 0.04 0.03 -0.02 -0.02 0.00 18 1 -0.61 -0.10 -0.18 -0.58 0.00 -0.17 -0.16 -0.01 -0.04 19 1 -0.03 -0.10 -0.12 -0.01 0.05 0.07 0.02 0.00 -0.01 31 32 33 A A A Frequencies -- 1162.4999 1204.4532 1234.9953 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0890 0.9897 1.0351 IR Inten -- 22.2266 39.4321 44.1192 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 0.02 -0.05 0.00 0.40 -0.48 0.09 0.24 0.42 -0.12 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 1 0.26 -0.09 0.05 -0.05 0.01 -0.01 0.27 -0.01 0.04 12 1 -0.24 0.48 0.01 -0.07 0.15 0.00 -0.19 0.39 0.00 13 1 0.42 0.00 0.11 0.02 -0.01 0.01 0.04 0.08 -0.03 14 8 -0.04 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.00 0.00 16 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 17 6 0.07 -0.01 0.04 -0.01 0.01 0.00 -0.02 -0.01 -0.01 18 1 -0.29 -0.07 -0.13 -0.03 -0.01 -0.02 -0.01 0.05 0.07 19 1 -0.10 -0.04 -0.06 0.45 -0.22 -0.46 0.27 0.16 0.39 34 35 36 A A A Frequencies -- 1242.7029 1245.3283 1275.7714 Red. masses -- 1.1664 1.2193 1.4381 Frc consts -- 1.0613 1.1141 1.3791 IR Inten -- 19.1021 4.0896 45.8962 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 0.06 -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 0.17 0.11 -0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 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 1 -0.27 0.02 -0.04 0.29 -0.03 0.05 0.20 0.01 0.04 12 1 0.04 -0.08 0.00 -0.03 0.07 0.00 0.22 -0.35 0.00 13 1 -0.14 0.48 -0.25 0.18 0.47 -0.18 0.48 0.03 0.10 14 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 -0.05 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 18 1 -0.27 0.31 0.33 0.00 0.30 0.42 0.41 0.01 0.14 19 1 0.25 0.04 0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 37 38 39 A A A Frequencies -- 1282.1392 1304.3035 1347.7586 Red. masses -- 2.0715 1.3131 4.2125 Frc consts -- 2.0064 1.3162 4.5084 IR Inten -- 32.7050 16.5606 1.8418 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 0.00 -0.10 0.04 -0.12 -0.02 0.02 0.07 0.00 -0.04 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 1 0.65 -0.02 0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 12 1 -0.08 0.15 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 13 1 0.06 -0.01 0.03 0.50 0.07 0.09 0.14 0.09 0.01 14 8 0.03 0.00 0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 15 16 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 6 -0.14 0.07 -0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 18 1 0.09 0.04 0.02 0.52 0.05 0.20 0.14 0.07 0.09 19 1 0.09 -0.01 -0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 40 41 42 A A A Frequencies -- 1477.9069 1535.4696 1645.0445 Red. masses -- 4.6877 4.9086 10.4024 Frc consts -- 6.0326 6.8185 16.5859 IR Inten -- 18.4589 35.5778 0.9536 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 -0.18 -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 -0.03 0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 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 1 0.09 -0.15 0.00 -0.48 0.09 -0.07 0.18 0.07 0.03 12 1 0.17 -0.52 -0.02 -0.18 0.15 -0.02 -0.03 0.14 0.01 13 1 0.06 0.04 -0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 14 8 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.07 0.01 -0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 18 1 0.07 0.02 0.05 0.11 -0.05 -0.02 -0.12 0.04 0.03 19 1 -0.12 0.00 0.00 0.09 0.02 0.03 -0.20 -0.01 -0.04 43 44 45 A A A Frequencies -- 1647.6029 2647.8673 2663.4560 Red. masses -- 10.6796 1.0840 1.0861 Frc consts -- 17.0809 4.4779 4.5394 IR Inten -- 16.6855 51.2347 102.3077 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 -0.06 -0.02 0.03 0.00 0.00 -0.01 0.06 0.16 0.71 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 1 -0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.10 0.01 -0.02 -0.17 0.34 0.73 0.00 0.00 0.01 14 8 0.01 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.03 0.00 0.02 0.01 -0.08 0.00 0.00 0.00 18 1 -0.14 0.02 -0.01 -0.09 -0.45 0.33 0.00 0.00 0.00 19 1 -0.08 0.00 -0.05 0.00 0.00 0.00 -0.04 -0.62 0.27 46 47 48 A A A Frequencies -- 2711.5653 2732.0754 2747.7521 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5286 4.6093 4.7578 IR Inten -- 65.5858 102.8481 26.3379 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 0.00 -0.03 0.05 0.11 0.67 0.00 0.00 0.03 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 1 0.00 0.05 0.01 0.00 0.01 0.00 0.05 0.62 0.07 12 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 13 1 0.12 -0.20 -0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 14 8 0.01 0.01 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 -0.62 0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 19 1 0.00 -0.03 0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 49 50 51 A A A Frequencies -- 2752.4844 2757.7686 2767.2982 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0397 205.8669 130.6696 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 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 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 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 12 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 13 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 19 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 ------------------- - 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 1 and mass 1.00783 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 8 and mass 15.99491 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 6 and mass 12.00000 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 -- 839.821712449.065562931.61305 X 0.99998 -0.00115 0.00653 Y 0.00098 0.99966 0.02608 Z -0.00656 -0.02607 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 0.02954 Rotational constants (GHZ): 2.14896 0.73691 0.61561 Zero-point vibrational energy 355785.4 (Joules/Mol) 85.03474 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.34 140.00 203.49 324.53 366.68 (Kelvin) 423.64 487.75 565.49 590.01 628.86 654.40 818.26 883.20 919.67 954.08 1074.79 1140.60 1191.41 1229.96 1256.72 1291.32 1358.02 1397.32 1416.38 1522.28 1539.84 1572.43 1603.68 1656.77 1662.34 1672.58 1732.94 1776.88 1787.97 1791.75 1835.55 1844.71 1876.60 1939.12 2126.38 2209.20 2366.85 2370.53 3809.69 3832.11 3901.33 3930.84 3953.40 3960.21 3967.81 3981.52 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= 0.099713 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021705 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.326 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.629 25.882 Vibration 1 0.593 1.984 5.964 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.784 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 0.136591D-45 -45.864578 -105.607094 Total V=0 0.292583D+17 16.466248 37.914938 Vib (Bot) 0.181516D-59 -59.741086 -137.558933 Vib (Bot) 1 0.738621D+01 0.868421 1.999614 Vib (Bot) 2 0.211028D+01 0.324340 0.746820 Vib (Bot) 3 0.143711D+01 0.157490 0.362635 Vib (Bot) 4 0.874894D+00 -0.058044 -0.133652 Vib (Bot) 5 0.764041D+00 -0.116883 -0.269134 Vib (Bot) 6 0.647881D+00 -0.188505 -0.434048 Vib (Bot) 7 0.548086D+00 -0.261151 -0.601323 Vib (Bot) 8 0.455784D+00 -0.341241 -0.785735 Vib (Bot) 9 0.431410D+00 -0.365110 -0.840696 Vib (Bot) 10 0.396430D+00 -0.401833 -0.925255 Vib (Bot) 11 0.375552D+00 -0.425330 -0.979358 Vib (Bot) 12 0.270959D+00 -0.567096 -1.305786 Vib (Bot) 13 0.239777D+00 -0.620192 -1.428045 Vib (V=0) 0.388813D+03 2.589741 5.963098 Vib (V=0) 1 0.790311D+01 0.897798 2.067256 Vib (V=0) 2 0.266870D+01 0.426300 0.981593 Vib (V=0) 3 0.202161D+01 0.305697 0.703893 Vib (V=0) 4 0.150769D+01 0.178312 0.410579 Vib (V=0) 5 0.141310D+01 0.150174 0.345789 Vib (V=0) 6 0.131838D+01 0.120041 0.276405 Vib (V=0) 7 0.124189D+01 0.094083 0.216633 Vib (V=0) 8 0.117656D+01 0.070616 0.162599 Vib (V=0) 9 0.116039D+01 0.064604 0.148756 Vib (V=0) 10 0.113809D+01 0.056176 0.129350 Vib (V=0) 11 0.112533D+01 0.051280 0.118078 Vib (V=0) 12 0.106870D+01 0.028856 0.066442 Vib (V=0) 13 0.105452D+01 0.023055 0.053086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879009D+06 5.943993 13.686551 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034836 -0.000042425 0.000031775 2 6 -0.000068252 -0.000013145 -0.000009330 3 6 0.000023438 0.000033190 -0.000013319 4 6 0.000034992 -0.000048153 0.000016168 5 6 -0.000059385 0.000009955 -0.000008736 6 6 0.000017716 0.000054342 -0.000022125 7 1 -0.000005184 0.000006411 -0.000007395 8 1 -0.000005979 0.000002890 -0.000005963 9 1 0.000011735 -0.000002198 -0.000004182 10 6 -0.000018159 -0.000014946 0.000026097 11 1 0.000006253 -0.000001604 0.000004416 12 1 -0.000003882 -0.000006442 0.000005846 13 1 0.000000678 -0.000014363 0.000008497 14 8 0.000033549 -0.000056536 -0.000020530 15 16 -0.000002642 0.000052425 -0.000028178 16 8 -0.000003948 0.000010043 0.000037246 17 6 -0.000006018 0.000040381 -0.000006897 18 1 0.000000207 -0.000015373 0.000001840 19 1 0.000010046 0.000005547 -0.000005231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068252 RMS 0.000025121 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059131 RMS 0.000011966 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 0.03737 0.04383 0.04580 Eigenvalues --- 0.05348 0.07473 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10665 0.10921 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16007 Eigenvalues --- 0.16695 0.19256 0.20705 0.24241 0.24997 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35817 0.37867 0.40882 Eigenvalues --- 0.48194 0.49692 0.52486 0.53149 0.53979 Eigenvalues --- 0.68857 Angle between quadratic step and forces= 70.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00071253 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00003 0.00000 -0.00019 -0.00019 2.63290 R2 2.64544 0.00004 0.00000 0.00021 0.00021 2.64565 R3 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66229 0.00004 0.00000 0.00020 0.00020 2.66248 R5 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R6 2.65476 -0.00002 0.00000 -0.00018 -0.00018 2.65458 R7 2.81656 0.00001 0.00000 -0.00003 -0.00003 2.81652 R8 2.65748 0.00004 0.00000 0.00021 0.00021 2.65769 R9 2.84448 0.00001 0.00000 0.00003 0.00003 2.84451 R10 2.63349 -0.00002 0.00000 -0.00017 -0.00017 2.63332 R11 2.05952 0.00000 0.00000 -0.00002 -0.00002 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09684 -0.00001 0.00000 -0.00004 -0.00004 2.09679 R14 3.44471 0.00002 0.00000 0.00019 0.00019 3.44490 R15 2.09414 0.00000 0.00000 -0.00005 -0.00005 2.09409 R16 2.10127 -0.00001 0.00000 -0.00003 -0.00003 2.10124 R17 3.18893 -0.00006 0.00000 -0.00045 -0.00045 3.18848 R18 2.69685 0.00000 0.00000 0.00005 0.00005 2.69690 R19 2.76663 -0.00004 0.00000 -0.00009 -0.00009 2.76654 R20 2.09969 -0.00001 0.00000 -0.00007 -0.00007 2.09963 A1 2.09269 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09554 0.00001 0.00000 0.00015 0.00015 2.09569 A3 2.09495 -0.00001 0.00000 -0.00016 -0.00016 2.09479 A4 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A5 2.08658 0.00001 0.00000 0.00019 0.00019 2.08676 A6 2.08791 -0.00001 0.00000 -0.00016 -0.00016 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05700 0.00001 0.00000 0.00007 0.00007 2.05707 A9 2.14557 -0.00001 0.00000 -0.00008 -0.00008 2.14548 A10 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A11 2.15995 0.00000 0.00000 0.00012 0.00012 2.16006 A12 2.03666 -0.00001 0.00000 -0.00015 -0.00015 2.03651 A13 2.10888 -0.00001 0.00000 -0.00005 -0.00005 2.10883 A14 2.08862 0.00000 0.00000 -0.00010 -0.00010 2.08852 A15 2.08569 0.00001 0.00000 0.00015 0.00015 2.08584 A16 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A17 2.09659 -0.00001 0.00000 -0.00017 -0.00017 2.09642 A18 2.09716 0.00001 0.00000 0.00015 0.00015 2.09731 A19 1.91357 -0.00001 0.00000 -0.00009 -0.00009 1.91348 A20 1.98436 0.00000 0.00000 -0.00011 -0.00011 1.98425 A21 1.93626 0.00001 0.00000 0.00019 0.00019 1.93645 A22 1.87500 0.00000 0.00000 0.00003 0.00003 1.87503 A23 1.85337 0.00000 0.00000 0.00014 0.00014 1.85352 A24 1.89574 -0.00001 0.00000 -0.00015 -0.00015 1.89559 A25 2.05557 0.00001 0.00000 0.00046 0.00046 2.05603 A26 1.69644 0.00000 0.00000 0.00015 0.00015 1.69659 A27 1.87779 -0.00001 0.00000 -0.00011 -0.00011 1.87767 A28 1.91620 0.00000 0.00000 0.00019 0.00019 1.91639 A29 1.92889 -0.00001 0.00000 -0.00014 -0.00014 1.92875 A30 2.00142 0.00000 0.00000 0.00015 0.00015 2.00157 A31 1.95185 0.00000 0.00000 -0.00002 -0.00002 1.95183 A32 1.88251 0.00000 0.00000 -0.00018 -0.00018 1.88234 A33 1.90875 0.00001 0.00000 0.00022 0.00022 1.90897 A34 1.78358 0.00000 0.00000 -0.00001 -0.00001 1.78357 D1 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D2 -3.13882 0.00000 0.00000 0.00005 0.00005 -3.13877 D3 3.13925 0.00000 0.00000 -0.00002 -0.00002 3.13924 D4 0.00067 0.00000 0.00000 0.00003 0.00003 0.00070 D5 0.00156 0.00000 0.00000 0.00029 0.00029 0.00185 D6 3.14048 0.00000 0.00000 0.00031 0.00031 3.14078 D7 -3.13793 0.00000 0.00000 0.00031 0.00031 -3.13762 D8 0.00098 0.00000 0.00000 0.00032 0.00032 0.00131 D9 0.00061 -0.00001 0.00000 -0.00047 -0.00047 0.00014 D10 3.12271 -0.00001 0.00000 -0.00076 -0.00076 3.12195 D11 3.13919 -0.00001 0.00000 -0.00052 -0.00052 3.13867 D12 -0.02189 -0.00001 0.00000 -0.00081 -0.00081 -0.02270 D13 -0.00228 0.00001 0.00000 0.00064 0.00064 -0.00164 D14 -3.11411 0.00001 0.00000 0.00070 0.00070 -3.11340 D15 -3.12335 0.00001 0.00000 0.00094 0.00094 -3.12240 D16 0.04802 0.00001 0.00000 0.00100 0.00100 0.04902 D17 -1.42579 0.00000 0.00000 -0.00100 -0.00100 -1.42680 D18 2.75844 0.00000 0.00000 -0.00090 -0.00090 2.75754 D19 0.61574 0.00001 0.00000 -0.00077 -0.00077 0.61497 D20 1.69553 0.00000 0.00000 -0.00130 -0.00130 1.69423 D21 -0.40342 0.00000 0.00000 -0.00120 -0.00120 -0.40462 D22 -2.54613 0.00000 0.00000 -0.00107 -0.00107 -2.54719 D23 0.00366 0.00000 0.00000 -0.00036 -0.00036 0.00330 D24 -3.13572 0.00000 0.00000 -0.00034 -0.00034 -3.13606 D25 3.11755 0.00000 0.00000 -0.00041 -0.00041 3.11714 D26 -0.02183 0.00000 0.00000 -0.00039 -0.00039 -0.02222 D27 1.89686 0.00000 0.00000 0.00015 0.00015 1.89701 D28 -0.23523 0.00000 0.00000 0.00039 0.00039 -0.23484 D29 -2.25539 0.00000 0.00000 0.00031 0.00031 -2.25508 D30 -1.21574 -0.00001 0.00000 0.00021 0.00021 -1.21553 D31 2.93536 0.00000 0.00000 0.00044 0.00044 2.93580 D32 0.91520 0.00000 0.00000 0.00037 0.00037 0.91556 D33 -0.00329 0.00000 0.00000 -0.00011 -0.00011 -0.00340 D34 3.14098 0.00000 0.00000 -0.00012 -0.00012 3.14086 D35 3.13609 0.00000 0.00000 -0.00013 -0.00013 3.13596 D36 -0.00282 0.00000 0.00000 -0.00015 -0.00015 -0.00297 D37 0.79614 0.00000 0.00000 0.00032 0.00032 0.79646 D38 -1.18404 0.00000 0.00000 0.00009 0.00009 -1.18395 D39 -1.32443 0.00000 0.00000 0.00048 0.00048 -1.32395 D40 2.97857 0.00000 0.00000 0.00025 0.00025 2.97883 D41 2.96095 0.00000 0.00000 0.00038 0.00038 2.96132 D42 0.98077 0.00000 0.00000 0.00014 0.00014 0.98091 D43 -1.06540 0.00001 0.00000 0.00085 0.00085 -1.06454 D44 0.88351 0.00001 0.00000 0.00085 0.00085 0.88435 D45 0.84880 -0.00001 0.00000 -0.00123 -0.00123 0.84757 D46 -1.30827 0.00000 0.00000 -0.00101 -0.00101 -1.30928 D47 2.96405 -0.00001 0.00000 -0.00118 -0.00118 2.96288 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002646 0.001800 NO RMS Displacement 0.000713 0.001200 YES Predicted change in Energy=-8.871347D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RPM6|ZDO|C8H8O2S1|MEA15|03-Nov-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-2.8849164897,-1.0214936401,0.184720377|C,-1. 6222423707,-1.3899682291,0.6444518502|C,-0.5321670938,-0.5025722051,0. 5493720043|C,-0.7299667397,0.7678511389,-0.0167278072|C,-2.0078052435, 1.1291672593,-0.4795397667|C,-3.0800971166,0.2447087967,-0.3795223081| H,0.8104102673,-0.8063486448,2.1832513928|H,-3.7183083797,-1.717852405 2,0.262285246|H,-1.476280474,-2.3771831044,1.0799461475|C,0.7832874043 ,-0.9555075501,1.0840597615|H,-2.1625376777,2.1121111592,-0.9241179037 |H,-4.064516981,0.5358865838,-0.7406995076|H,0.6239043123,1.8883410427 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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 09:30:44 2017.