Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3300. 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 02-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoproduct.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 -3.26565 -1.29322 0.32198 C -1.94532 -1.69655 0.52644 C -0.92074 -0.74881 0.60684 C -1.22622 0.61439 0.44306 C -2.54566 1.01119 0.22349 C -3.56808 0.0619 0.17747 H 0.80347 -0.85007 1.91737 H -4.05608 -2.03693 0.27158 H -1.71033 -2.75239 0.63873 C 0.4974 -1.13249 0.90205 C -0.06591 1.56979 0.41151 H -2.77287 2.06511 0.08076 H -4.59451 0.37769 0.01317 H 0.42926 1.6761 1.38596 S 1.82157 -0.25039 -0.11503 O 1.23545 -1.56173 -0.51121 O 0.90261 1.08352 -0.55757 H 0.68058 -2.20418 0.77613 H -0.35626 2.56422 0.06463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 estimate D2E/DX2 ! ! R2 R(1,6) 1.396 estimate D2E/DX2 ! ! R3 R(1,8) 1.0865 estimate D2E/DX2 ! ! R4 R(2,3) 1.398 estimate D2E/DX2 ! ! R5 R(2,9) 1.0875 estimate D2E/DX2 ! ! R6 R(3,4) 1.4066 estimate D2E/DX2 ! ! R7 R(3,10) 1.4985 estimate D2E/DX2 ! ! R8 R(4,5) 1.3952 estimate D2E/DX2 ! ! R9 R(4,11) 1.5034 estimate D2E/DX2 ! ! R10 R(5,6) 1.3959 estimate D2E/DX2 ! ! R11 R(5,12) 1.0875 estimate D2E/DX2 ! ! R12 R(6,13) 1.0864 estimate D2E/DX2 ! ! R13 R(7,10) 1.0974 estimate D2E/DX2 ! ! R14 R(10,15) 1.8884 estimate D2E/DX2 ! ! R15 R(10,18) 1.0945 estimate D2E/DX2 ! ! R16 R(11,14) 1.0982 estimate D2E/DX2 ! ! R17 R(11,17) 1.4538 estimate D2E/DX2 ! ! R18 R(11,19) 1.0925 estimate D2E/DX2 ! ! R19 R(15,16) 1.49 estimate D2E/DX2 ! ! R20 R(15,17) 1.6792 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0445 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8176 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.1374 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.3879 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.0097 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.5965 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4161 estimate D2E/DX2 ! ! A8 A(2,3,10) 122.0956 estimate D2E/DX2 ! ! A9 A(4,3,10) 118.4652 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.9571 estimate D2E/DX2 ! ! A11 A(3,4,11) 116.7907 estimate D2E/DX2 ! ! A12 A(5,4,11) 123.0828 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.294 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.5938 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.1107 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.8715 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.1664 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.9545 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.3536 estimate D2E/DX2 ! ! A20 A(3,10,15) 115.9707 estimate D2E/DX2 ! ! A21 A(3,10,18) 112.7327 estimate D2E/DX2 ! ! A22 A(7,10,15) 100.517 estimate D2E/DX2 ! ! A23 A(7,10,18) 108.1642 estimate D2E/DX2 ! ! A24 A(15,10,18) 106.1447 estimate D2E/DX2 ! ! A25 A(4,11,14) 113.0103 estimate D2E/DX2 ! ! A26 A(4,11,17) 108.3965 estimate D2E/DX2 ! ! A27 A(4,11,19) 112.3341 estimate D2E/DX2 ! ! A28 A(14,11,17) 108.8726 estimate D2E/DX2 ! ! A29 A(14,11,19) 108.2679 estimate D2E/DX2 ! ! A30 A(17,11,19) 105.6561 estimate D2E/DX2 ! ! A31 A(10,15,16) 57.0616 estimate D2E/DX2 ! ! A32 A(10,15,17) 97.4267 estimate D2E/DX2 ! ! A33 A(16,15,17) 114.4423 estimate D2E/DX2 ! ! A34 A(11,17,15) 117.0399 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.9057 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.987 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.3482 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.2409 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.6879 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.6872 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.0574 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0581 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -1.742 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 176.4854 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.147 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -2.6256 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.9966 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -174.4171 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -177.2953 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 7.2911 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -107.0706 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 138.1055 estimate D2E/DX2 ! ! D19 D(2,3,10,18) 15.4605 estimate D2E/DX2 ! ! D20 D(4,3,10,7) 71.173 estimate D2E/DX2 ! ! D21 D(4,3,10,15) -43.651 estimate D2E/DX2 ! ! D22 D(4,3,10,18) -166.2959 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.5852 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -178.9622 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 175.6983 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -3.8491 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -69.8068 estimate D2E/DX2 ! ! D28 D(3,4,11,17) 50.9636 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 167.3292 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 114.936 estimate D2E/DX2 ! ! D31 D(5,4,11,17) -124.2936 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -7.9281 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -1.4316 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.567 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 178.1135 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.8879 estimate D2E/DX2 ! ! D37 D(3,10,15,16) -92.9473 estimate D2E/DX2 ! ! D38 D(3,10,15,17) 21.4302 estimate D2E/DX2 ! ! D39 D(7,10,15,16) 145.6736 estimate D2E/DX2 ! ! D40 D(7,10,15,17) -99.9489 estimate D2E/DX2 ! ! D41 D(18,10,15,16) 33.1027 estimate D2E/DX2 ! ! D42 D(18,10,15,17) 147.4802 estimate D2E/DX2 ! ! D43 D(4,11,17,15) -74.1063 estimate D2E/DX2 ! ! D44 D(14,11,17,15) 49.1953 estimate D2E/DX2 ! ! D45 D(19,11,17,15) 165.2888 estimate D2E/DX2 ! ! D46 D(10,15,17,11) 34.4084 estimate D2E/DX2 ! ! D47 D(16,15,17,11) 91.5154 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 -3.265649 -1.293218 0.321984 2 6 0 -1.945319 -1.696553 0.526436 3 6 0 -0.920735 -0.748805 0.606842 4 6 0 -1.226218 0.614386 0.443063 5 6 0 -2.545656 1.011192 0.223488 6 6 0 -3.568080 0.061897 0.177468 7 1 0 0.803473 -0.850074 1.917365 8 1 0 -4.056076 -2.036930 0.271576 9 1 0 -1.710330 -2.752387 0.638734 10 6 0 0.497402 -1.132487 0.902049 11 6 0 -0.065906 1.569794 0.411513 12 1 0 -2.772868 2.065110 0.080759 13 1 0 -4.594513 0.377686 0.013167 14 1 0 0.429261 1.676099 1.385961 15 16 0 1.821575 -0.250391 -0.115033 16 8 0 1.235455 -1.561729 -0.511210 17 8 0 0.902609 1.083523 -0.557573 18 1 0 0.680580 -2.204183 0.776134 19 1 0 -0.356259 2.564217 0.064634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395619 0.000000 3 C 2.424077 1.398021 0.000000 4 C 2.795156 2.421673 1.406568 0.000000 5 C 2.416277 2.789994 2.425885 1.395201 0.000000 6 C 1.395954 2.418115 2.801791 2.420765 1.395932 7 H 4.393105 3.194850 2.168092 2.904799 4.189296 8 H 1.086472 2.153162 3.406175 3.881621 3.402165 9 H 2.156043 1.087481 2.153791 3.407024 3.877463 10 C 3.810888 2.534983 1.498490 2.496618 3.783650 11 C 4.294556 3.770202 2.478868 1.503371 2.548834 12 H 3.402851 3.877316 3.409586 2.151276 1.087539 13 H 2.157120 3.403548 3.888197 3.403858 2.154849 14 H 4.858113 4.213336 2.882651 2.181033 3.262450 15 S 5.211365 4.085628 2.879199 3.216886 4.558388 16 O 4.585439 3.348464 2.561258 3.421396 4.632117 17 O 4.878206 4.124874 2.835114 2.398597 3.536357 18 H 4.075394 2.686146 2.170483 3.419232 4.588317 19 H 4.838449 4.570835 3.404224 2.168381 2.688975 6 7 8 9 10 6 C 0.000000 7 H 4.792641 0.000000 8 H 2.156866 5.266162 0.000000 9 H 3.403556 3.401896 2.479759 0.000000 10 C 4.298804 1.097408 4.685048 2.750908 0.000000 11 C 3.820177 2.979794 5.380474 4.630012 2.803616 12 H 2.157447 4.966049 4.302298 4.964736 4.646914 13 H 1.086408 5.854196 2.487380 4.301999 5.385010 14 H 4.477146 2.608443 5.928464 4.974705 2.850784 15 S 5.406612 2.350914 6.155320 4.393461 1.888381 16 O 5.117068 2.567302 5.370183 3.379007 1.651143 17 O 4.644465 3.142283 5.917201 4.792995 2.684285 18 H 4.852281 1.775140 4.766389 2.456798 1.094505 19 H 4.073098 4.054008 5.907794 5.516283 3.885309 11 12 13 14 15 11 C 0.000000 12 H 2.771711 0.000000 13 H 4.699796 2.484021 0.000000 14 H 1.098199 3.479729 5.367378 0.000000 15 S 2.674492 5.148668 6.448030 2.811207 0.000000 16 O 3.514455 5.437926 6.166427 3.838325 1.490000 17 O 1.453825 3.857475 5.571561 2.086272 1.679187 18 H 3.864336 5.535044 5.922396 3.935942 2.431738 19 H 1.092478 2.467664 4.769314 1.775303 3.563322 16 17 18 19 16 O 0.000000 17 O 2.666513 0.000000 18 H 1.542040 3.554867 0.000000 19 H 4.459662 2.040673 4.931421 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 -2.790123 -1.020049 -0.193801 2 6 0 -1.502028 -1.468054 0.102601 3 6 0 -0.472485 -0.552931 0.341462 4 6 0 -0.736814 0.825163 0.244390 5 6 0 -2.022731 1.267642 -0.067403 6 6 0 -3.053351 0.348630 -0.272013 7 1 0 1.120156 -0.783233 1.794417 8 1 0 -3.585683 -1.739335 -0.367391 9 1 0 -1.297552 -2.534419 0.163181 10 6 0 0.904883 -0.989762 0.738336 11 6 0 0.438405 1.752101 0.384996 12 1 0 -2.216666 2.333939 -0.157633 13 1 0 -4.054185 0.699498 -0.507609 14 1 0 0.842557 1.781104 1.405712 15 16 0 2.333635 -0.074172 -0.090125 16 8 0 1.763428 -1.341541 -0.627470 17 8 0 1.484005 1.308208 -0.522356 18 1 0 1.079668 -2.054798 0.556432 19 1 0 0.199543 2.774207 0.082087 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1420683 0.8025654 0.6253489 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 348.2450995416 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=1902523. 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) = 0.858728422172E-01 A.U. after 27 cycles NFock= 26 Conv=0.61D-08 -V/T= 1.0025 ********************************************************************** 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 -- -1.22136 -1.11206 -1.07399 -0.99838 -0.98307 Alpha occ. eigenvalues -- -0.90402 -0.87967 -0.83495 -0.78723 -0.74002 Alpha occ. eigenvalues -- -0.65335 -0.62458 -0.60993 -0.60337 -0.58465 Alpha occ. eigenvalues -- -0.55658 -0.53474 -0.53338 -0.49995 -0.49438 Alpha occ. eigenvalues -- -0.47626 -0.46751 -0.45573 -0.42939 -0.39988 Alpha occ. eigenvalues -- -0.38683 -0.36430 -0.35832 -0.27637 Alpha virt. eigenvalues -- -0.01784 -0.00572 0.00407 0.02404 0.05073 Alpha virt. eigenvalues -- 0.08636 0.10981 0.12173 0.12904 0.15962 Alpha virt. eigenvalues -- 0.16518 0.17087 0.17544 0.17708 0.18451 Alpha virt. eigenvalues -- 0.18855 0.19696 0.19893 0.20170 0.20617 Alpha virt. eigenvalues -- 0.20761 0.20884 0.21798 0.22005 0.22341 Alpha virt. eigenvalues -- 0.22372 0.22657 0.25225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.147075 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.131667 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.026314 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.032738 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.161737 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125276 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.884938 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849468 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846028 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.011253 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.035909 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848276 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851902 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.874125 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 5.390059 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.653845 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.487259 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.793401 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.848729 Mulliken charges: 1 1 C -0.147075 2 C -0.131667 3 C -0.026314 4 C -0.032738 5 C -0.161737 6 C -0.125276 7 H 0.115062 8 H 0.150532 9 H 0.153972 10 C -0.011253 11 C -0.035909 12 H 0.151724 13 H 0.148098 14 H 0.125875 15 S 0.609941 16 O -0.653845 17 O -0.487259 18 H 0.206599 19 H 0.151271 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003456 2 C 0.022304 3 C -0.026314 4 C -0.032738 5 C -0.010013 6 C 0.022822 10 C 0.310408 11 C 0.241237 15 S 0.609941 16 O -0.653845 17 O -0.487259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1958 Y= 0.5249 Z= 3.6626 Tot= 3.8885 N-N= 3.482450995416D+02 E-N=-6.242123503836D+02 KE=-3.441763159655D+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 -0.000480733 -0.001119321 0.000179965 2 6 0.002731520 -0.004227729 0.002820833 3 6 0.005781682 0.007949629 0.001905711 4 6 0.004192020 -0.001162077 -0.001836372 5 6 -0.000196992 0.005094156 0.000202007 6 6 -0.000610426 0.000824460 -0.000639328 7 1 0.002336565 0.007029993 0.005867163 8 1 -0.001058581 -0.001015055 -0.000238880 9 1 -0.000005189 -0.001856969 -0.000751653 10 6 -0.062049823 -0.028299564 0.069017520 11 6 -0.000082179 -0.012003179 -0.003697270 12 1 -0.001059015 0.001014128 -0.000120343 13 1 -0.001407755 0.000426368 -0.000076129 14 1 0.000202992 0.000791733 0.003746814 15 16 0.058702791 0.099320498 -0.014834520 16 8 0.011380595 -0.050303764 -0.097905659 17 8 0.002087117 0.020546346 -0.001376096 18 1 -0.022797159 -0.048200648 0.044581537 19 1 0.002332572 0.005190996 -0.006845300 ------------------------------------------------------------------- Cartesian Forces: Max 0.099320498 RMS 0.026815142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.147604676 RMS 0.025922538 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00703 0.01281 0.01412 0.01646 0.02130 Eigenvalues --- 0.02138 0.02143 0.02145 0.02145 0.02148 Eigenvalues --- 0.02248 0.04065 0.05474 0.06331 0.06798 Eigenvalues --- 0.07574 0.10387 0.10793 0.11538 0.12095 Eigenvalues --- 0.14324 0.15997 0.15998 0.16000 0.16000 Eigenvalues --- 0.17437 0.20801 0.21998 0.22142 0.22720 Eigenvalues --- 0.23893 0.24625 0.30944 0.31767 0.33882 Eigenvalues --- 0.33970 0.34297 0.34528 0.35099 0.35105 Eigenvalues --- 0.35224 0.35231 0.35475 0.37426 0.40501 Eigenvalues --- 0.42009 0.44823 0.46093 0.46314 0.46393 Eigenvalues --- 0.80086 RFO step: Lambda=-1.86773060D-01 EMin= 7.03005857D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.497 Iteration 1 RMS(Cart)= 0.07208662 RMS(Int)= 0.00583451 Iteration 2 RMS(Cart)= 0.00599565 RMS(Int)= 0.00105869 Iteration 3 RMS(Cart)= 0.00005084 RMS(Int)= 0.00105820 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00105820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63734 0.00271 0.00000 0.00169 0.00170 2.63904 R2 2.63797 0.00312 0.00000 0.00199 0.00204 2.64001 R3 2.05314 0.00148 0.00000 0.00136 0.00136 2.05450 R4 2.64188 0.00336 0.00000 0.00260 0.00257 2.64444 R5 2.05504 0.00172 0.00000 0.00159 0.00159 2.05664 R6 2.65803 0.00585 0.00000 0.00662 0.00748 2.66551 R7 2.83174 0.00409 0.00000 0.00148 0.00182 2.83356 R8 2.63655 0.00343 0.00000 0.00299 0.00298 2.63953 R9 2.84096 -0.00669 0.00000 -0.00241 -0.00192 2.83904 R10 2.63793 0.00192 0.00000 0.00146 0.00150 2.63942 R11 2.05515 0.00122 0.00000 0.00113 0.00113 2.05628 R12 2.05301 0.00147 0.00000 0.00135 0.00135 2.05437 R13 2.07380 0.00789 0.00000 0.00745 0.00745 2.08125 R14 3.56852 0.14760 0.00000 0.18604 0.18583 3.75435 R15 2.06832 0.03825 0.00000 0.03592 0.03592 2.10424 R16 2.07530 0.00349 0.00000 0.00331 0.00331 2.07860 R17 2.74733 -0.00676 0.00000 -0.00670 -0.00727 2.74006 R18 2.06448 0.00628 0.00000 0.00587 0.00587 2.07035 R19 2.81569 0.06583 0.00000 0.03316 0.03316 2.84885 R20 3.17320 0.00381 0.00000 0.00320 0.00243 3.17563 A1 2.09517 0.00088 0.00000 0.00056 0.00063 2.09580 A2 2.09121 -0.00043 0.00000 -0.00026 -0.00030 2.09092 A3 2.09679 -0.00045 0.00000 -0.00029 -0.00033 2.09647 A4 2.10116 0.00047 0.00000 0.00074 0.00072 2.10189 A5 2.09456 -0.00076 0.00000 -0.00111 -0.00110 2.09346 A6 2.08735 0.00031 0.00000 0.00040 0.00041 2.08777 A7 2.08420 -0.00239 0.00000 -0.00165 -0.00166 2.08255 A8 2.13097 -0.01341 0.00000 -0.01609 -0.01591 2.11506 A9 2.06761 0.01578 0.00000 0.01774 0.01756 2.08517 A10 2.09365 0.00194 0.00000 0.00012 -0.00004 2.09360 A11 2.03838 0.00346 0.00000 0.01085 0.01103 2.04941 A12 2.14820 -0.00499 0.00000 -0.01007 -0.01013 2.13807 A13 2.09953 -0.00119 0.00000 -0.00015 -0.00013 2.09940 A14 2.08730 0.00142 0.00000 0.00126 0.00125 2.08855 A15 2.09633 -0.00023 0.00000 -0.00110 -0.00111 2.09522 A16 2.09215 0.00032 0.00000 0.00046 0.00055 2.09271 A17 2.09730 -0.00015 0.00000 -0.00021 -0.00026 2.09704 A18 2.09360 -0.00015 0.00000 -0.00021 -0.00026 2.09334 A19 1.96094 0.01161 0.00000 0.00898 0.00793 1.96887 A20 2.02407 -0.02861 0.00000 -0.03761 -0.03800 1.98607 A21 1.96756 -0.02088 0.00000 -0.02915 -0.02801 1.93954 A22 1.75435 -0.00370 0.00000 -0.00924 -0.00882 1.74554 A23 1.88782 -0.01141 0.00000 -0.02039 -0.02086 1.86696 A24 1.85257 0.05719 0.00000 0.09325 0.09305 1.94562 A25 1.97240 -0.01734 0.00000 -0.01929 -0.01970 1.95270 A26 1.89188 0.02815 0.00000 0.03484 0.03453 1.92641 A27 1.96060 0.00746 0.00000 0.00868 0.00931 1.96991 A28 1.90019 -0.00153 0.00000 -0.00148 -0.00106 1.89913 A29 1.88963 0.00243 0.00000 0.00105 0.00099 1.89062 A30 1.84405 -0.01962 0.00000 -0.02447 -0.02477 1.81928 A31 0.99591 0.13047 0.00000 0.19354 0.19382 1.18973 A32 1.70042 -0.00157 0.00000 0.00800 0.00817 1.70859 A33 1.99739 0.01144 0.00000 0.00997 0.00138 1.99878 A34 2.04273 0.01343 0.00000 0.00903 0.00804 2.05077 D1 0.01581 -0.00084 0.00000 -0.00172 -0.00181 0.01399 D2 -3.14137 0.00000 0.00000 0.00092 0.00088 -3.14048 D3 -3.13022 -0.00048 0.00000 -0.00139 -0.00145 -3.13167 D4 -0.00420 0.00037 0.00000 0.00125 0.00124 -0.00296 D5 0.01201 0.00003 0.00000 -0.00046 -0.00050 0.01151 D6 3.13613 0.00089 0.00000 0.00170 0.00175 3.13788 D7 -3.12514 -0.00034 0.00000 -0.00079 -0.00086 -3.12601 D8 -0.00101 0.00053 0.00000 0.00137 0.00138 0.00037 D9 -0.03040 0.00043 0.00000 0.00169 0.00187 -0.02853 D10 3.08025 0.00002 0.00000 0.00196 0.00184 3.08209 D11 3.12671 -0.00040 0.00000 -0.00093 -0.00080 3.12590 D12 -0.04583 -0.00081 0.00000 -0.00066 -0.00083 -0.04665 D13 0.01739 0.00088 0.00000 0.00057 0.00044 0.01783 D14 -3.04415 -0.00447 0.00000 -0.01113 -0.01170 -3.05585 D15 -3.09439 0.00179 0.00000 0.00089 0.00105 -3.09334 D16 0.12725 -0.00356 0.00000 -0.01080 -0.01108 0.11617 D17 -1.86873 -0.00002 0.00000 -0.00270 -0.00319 -1.87192 D18 2.41039 0.01577 0.00000 0.02833 0.02778 2.43817 D19 0.26984 -0.02205 0.00000 -0.04483 -0.04513 0.22471 D20 1.24220 -0.00073 0.00000 -0.00276 -0.00354 1.23866 D21 -0.76185 0.01506 0.00000 0.02827 0.02742 -0.73443 D22 -2.90241 -0.02276 0.00000 -0.04489 -0.04549 -2.94790 D23 0.01021 -0.00177 0.00000 -0.00280 -0.00280 0.00741 D24 -3.12348 -0.00203 0.00000 -0.00407 -0.00412 -3.12760 D25 3.06651 0.00436 0.00000 0.01070 0.01101 3.07752 D26 -0.06718 0.00410 0.00000 0.00943 0.00968 -0.05750 D27 -1.21836 0.00454 0.00000 0.00935 0.00989 -1.20847 D28 0.88948 0.01100 0.00000 0.01925 0.01953 0.90901 D29 2.92045 0.00881 0.00000 0.01599 0.01648 2.93693 D30 2.00601 -0.00135 0.00000 -0.00330 -0.00311 2.00290 D31 -2.16933 0.00510 0.00000 0.00660 0.00653 -2.16281 D32 -0.13837 0.00291 0.00000 0.00334 0.00348 -0.13489 D33 -0.02499 0.00131 0.00000 0.00273 0.00283 -0.02216 D34 3.13403 0.00045 0.00000 0.00058 0.00058 3.13462 D35 3.10867 0.00158 0.00000 0.00402 0.00417 3.11283 D36 -0.01550 0.00071 0.00000 0.00187 0.00192 -0.01357 D37 -1.62224 0.01329 0.00000 0.02961 0.02700 -1.59524 D38 0.37403 0.00843 0.00000 0.00724 0.00850 0.38253 D39 2.54248 0.01632 0.00000 0.04428 0.04176 2.58424 D40 -1.74444 0.01145 0.00000 0.02191 0.02326 -1.72118 D41 0.57775 0.01182 0.00000 0.04014 0.03730 0.61505 D42 2.57402 0.00695 0.00000 0.01777 0.01880 2.59282 D43 -1.29340 0.02234 0.00000 0.03491 0.03587 -1.25753 D44 0.85862 0.01778 0.00000 0.03218 0.03285 0.89147 D45 2.88483 0.00970 0.00000 0.02002 0.02093 2.90577 D46 0.60054 -0.03842 0.00000 -0.04994 -0.05062 0.54992 D47 1.59725 0.10372 0.00000 0.16661 0.16651 1.76376 Item Value Threshold Converged? Maximum Force 0.147605 0.000450 NO RMS Force 0.025923 0.000300 NO Maximum Displacement 0.524824 0.001800 NO RMS Displacement 0.074383 0.001200 NO Predicted change in Energy=-8.225628D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.278753 -1.290765 0.339793 2 6 0 -1.962064 -1.699546 0.562277 3 6 0 -0.929695 -0.757440 0.632364 4 6 0 -1.226649 0.608184 0.441378 5 6 0 -2.543836 1.009292 0.206599 6 6 0 -3.571765 0.064433 0.168647 7 1 0 0.791998 -0.878628 1.960049 8 1 0 -4.074198 -2.030613 0.296434 9 1 0 -1.736120 -2.755943 0.694283 10 6 0 0.477594 -1.169613 0.945429 11 6 0 -0.072712 1.569789 0.412942 12 1 0 -2.765739 2.062523 0.046896 13 1 0 -4.595847 0.383603 -0.008053 14 1 0 0.398663 1.673822 1.401308 15 16 0 1.849969 -0.215411 -0.128413 16 8 0 1.413491 -1.498333 -0.788935 17 8 0 0.928598 1.128784 -0.538542 18 1 0 0.598048 -2.274162 0.872111 19 1 0 -0.358235 2.567171 0.060791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396521 0.000000 3 C 2.426541 1.399379 0.000000 4 C 2.797759 2.425092 1.410527 0.000000 5 C 2.418286 2.793344 2.430652 1.396778 0.000000 6 C 1.397035 2.420269 2.805537 2.422728 1.396723 7 H 4.400693 3.195705 2.177536 2.931196 4.215047 8 H 1.087193 2.154388 3.409064 3.884944 3.404571 9 H 2.156879 1.088325 2.155962 3.411873 3.881654 10 C 3.806785 2.525780 1.499453 2.513777 3.797701 11 C 4.297303 3.778955 2.489691 1.502353 2.542280 12 H 3.404924 3.881324 3.415555 2.153953 1.088136 13 H 2.158528 3.406112 3.892657 3.406453 2.155995 14 H 4.841382 4.201978 2.875212 2.167646 3.244569 15 S 5.261121 4.148651 2.932424 3.235514 4.573582 16 O 4.830554 3.641514 2.838932 3.594638 4.789541 17 O 4.932290 4.191322 2.895189 2.424121 3.553493 18 H 4.034850 2.642036 2.166085 3.438455 4.592974 19 H 4.846744 4.585699 3.421447 2.176378 2.687954 6 7 8 9 10 6 C 0.000000 7 H 4.810500 0.000000 8 H 2.158237 5.270156 0.000000 9 H 3.405937 3.393797 2.480120 0.000000 10 C 4.303901 1.101352 4.677748 2.734968 0.000000 11 C 3.816955 3.022584 5.384084 4.643064 2.844416 12 H 2.157976 4.996801 4.304427 4.969592 4.666184 13 H 1.087124 5.873289 2.488628 4.304424 5.390864 14 H 4.458013 2.642329 5.911859 4.967898 2.880829 15 S 5.437072 2.433277 6.210572 4.471149 1.986719 16 O 5.311494 2.885689 5.619259 3.701563 1.997993 17 O 4.678272 3.208009 5.975529 4.869465 2.772761 18 H 4.832311 1.780095 4.713874 2.389996 1.113513 19 H 4.074567 4.099238 5.916378 5.534928 3.929981 11 12 13 14 15 11 C 0.000000 12 H 2.762095 0.000000 13 H 4.695000 2.484167 0.000000 14 H 1.099948 3.463952 5.347532 0.000000 15 S 2.678937 5.150192 6.474709 2.831172 0.000000 16 O 3.614786 5.553762 6.345361 3.986177 1.507545 17 O 1.449976 3.855222 5.599662 2.083487 1.680473 18 H 3.928958 5.550034 5.900420 3.988280 2.608986 19 H 1.095584 2.459865 4.767606 1.779875 3.557348 16 17 18 19 16 O 0.000000 17 O 2.683200 0.000000 18 H 2.006472 3.698546 0.000000 19 H 4.515459 2.020915 5.001122 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 -2.827355 -1.013170 -0.205146 2 6 0 -1.553412 -1.474176 0.133696 3 6 0 -0.513320 -0.569617 0.375034 4 6 0 -0.755100 0.813338 0.238792 5 6 0 -2.028355 1.267438 -0.112783 6 6 0 -3.067662 0.358078 -0.321929 7 1 0 1.047276 -0.821966 1.872538 8 1 0 -3.630258 -1.724693 -0.381413 9 1 0 -1.368381 -2.542927 0.223068 10 6 0 0.840520 -1.042161 0.813415 11 6 0 0.417156 1.739559 0.396885 12 1 0 -2.206376 2.334561 -0.229389 13 1 0 -4.058064 0.718082 -0.589022 14 1 0 0.778390 1.770041 1.435378 15 16 0 2.345507 -0.067478 -0.042189 16 8 0 1.954903 -1.294846 -0.825572 17 8 0 1.507118 1.326088 -0.465353 18 1 0 0.942368 -2.143495 0.684560 19 1 0 0.195943 2.764383 0.078915 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0844435 0.7711074 0.6108723 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 344.4635154330 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.006267 0.005678 -0.001045 Ang= -0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.730792807229E-02 A.U. after 21 cycles NFock= 20 Conv=0.93D-08 -V/T= 1.0002 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 0.001179212 -0.000786475 0.000098751 2 6 -0.000424941 -0.003699545 0.001755808 3 6 0.018202213 0.003375924 0.002621252 4 6 0.006023900 -0.003278814 -0.002816058 5 6 0.000208862 0.003020053 -0.000328043 6 6 -0.000574651 0.001468537 -0.000311064 7 1 -0.008258431 -0.003543670 0.007024267 8 1 -0.000741103 -0.000640649 -0.000160736 9 1 -0.000059817 -0.000976172 -0.000893424 10 6 -0.017233600 0.038180893 0.069901103 11 6 -0.000653208 -0.008463779 -0.002391360 12 1 -0.000812248 0.000465242 -0.000145288 13 1 -0.000555892 0.000154571 0.000032823 14 1 0.001226089 0.000968576 0.003013903 15 16 -0.067669859 -0.058331214 0.004369015 16 8 0.059923688 0.009491175 -0.074168515 17 8 0.003841227 0.012421623 0.004204777 18 1 0.005682755 0.005788630 -0.006337233 19 1 0.000695803 0.004385093 -0.005469980 ------------------------------------------------------------------- Cartesian Forces: Max 0.074168515 RMS 0.020869165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.143876107 RMS 0.020107251 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.86D-02 DEPred=-8.23D-02 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 5.0454D-01 1.0997D+00 Trust test= 9.55D-01 RLast= 3.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00722 0.01275 0.01413 0.01643 0.02129 Eigenvalues --- 0.02137 0.02143 0.02144 0.02145 0.02148 Eigenvalues --- 0.02153 0.03580 0.05050 0.06558 0.06835 Eigenvalues --- 0.07169 0.07549 0.10119 0.11492 0.11773 Eigenvalues --- 0.13064 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.18505 0.21471 0.21998 0.22650 0.23703 Eigenvalues --- 0.24610 0.30921 0.31255 0.33061 0.33878 Eigenvalues --- 0.33971 0.34517 0.35098 0.35105 0.35223 Eigenvalues --- 0.35231 0.35631 0.37487 0.40433 0.42013 Eigenvalues --- 0.44756 0.46084 0.46312 0.46382 0.65378 Eigenvalues --- 1.10212 RFO step: Lambda=-1.19181709D-01 EMin= 7.22375212D-03 Quartic linear search produced a step of 0.64959. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.903 Iteration 1 RMS(Cart)= 0.07981519 RMS(Int)= 0.05001736 Iteration 2 RMS(Cart)= 0.05405118 RMS(Int)= 0.02237056 Iteration 3 RMS(Cart)= 0.03853455 RMS(Int)= 0.00722422 Iteration 4 RMS(Cart)= 0.00254631 RMS(Int)= 0.00669144 Iteration 5 RMS(Cart)= 0.00003361 RMS(Int)= 0.00669140 Iteration 6 RMS(Cart)= 0.00000088 RMS(Int)= 0.00669140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63904 0.00129 0.00111 0.00316 0.00447 2.64352 R2 2.64001 0.00259 0.00133 0.00597 0.00781 2.64783 R3 2.05450 0.00098 0.00088 0.00248 0.00337 2.05787 R4 2.64444 0.00366 0.00167 0.00685 0.00822 2.65266 R5 2.05664 0.00083 0.00104 0.00224 0.00328 2.05992 R6 2.66551 -0.00547 0.00486 -0.00454 0.00129 2.66680 R7 2.83356 -0.00977 0.00118 -0.02341 -0.02197 2.81159 R8 2.63953 0.00112 0.00194 0.00318 0.00491 2.64444 R9 2.83904 -0.01486 -0.00125 -0.02814 -0.02859 2.81044 R10 2.63942 0.00022 0.00097 0.00160 0.00289 2.64231 R11 2.05628 0.00064 0.00073 0.00169 0.00243 2.05871 R12 2.05437 0.00056 0.00088 0.00162 0.00250 2.05687 R13 2.08125 0.00318 0.00484 0.00909 0.01394 2.09519 R14 3.75435 0.02458 0.12072 0.06419 0.18649 3.94085 R15 2.10424 -0.00471 0.02333 0.00209 0.02542 2.12966 R16 2.07860 0.00333 0.00215 0.00806 0.01021 2.08881 R17 2.74006 -0.00449 -0.00473 -0.01139 -0.01940 2.72066 R18 2.07035 0.00557 0.00381 0.01351 0.01733 2.08768 R19 2.84885 0.00707 0.02154 0.03192 0.05346 2.90231 R20 3.17563 0.00228 0.00158 0.00501 0.00524 3.18087 A1 2.09580 0.00085 0.00041 0.00346 0.00406 2.09986 A2 2.09092 -0.00037 -0.00019 -0.00153 -0.00182 2.08909 A3 2.09647 -0.00048 -0.00021 -0.00192 -0.00223 2.09423 A4 2.10189 -0.00040 0.00047 -0.00217 -0.00233 2.09956 A5 2.09346 -0.00019 -0.00072 -0.00013 -0.00053 2.09292 A6 2.08777 0.00059 0.00027 0.00228 0.00287 2.09063 A7 2.08255 -0.00272 -0.00108 -0.00561 -0.00611 2.07644 A8 2.11506 -0.00663 -0.01034 -0.01439 -0.02184 2.09322 A9 2.08517 0.00940 0.01141 0.02025 0.02813 2.11330 A10 2.09360 0.00560 -0.00003 0.01185 0.01179 2.10540 A11 2.04941 -0.00856 0.00716 -0.01825 -0.01302 2.03639 A12 2.13807 0.00315 -0.00658 0.00620 0.00161 2.13968 A13 2.09940 -0.00257 -0.00008 -0.00714 -0.00767 2.09172 A14 2.08855 0.00200 0.00081 0.00580 0.00683 2.09538 A15 2.09522 0.00057 -0.00072 0.00132 0.00083 2.09604 A16 2.09271 -0.00078 0.00036 -0.00063 0.00005 2.09276 A17 2.09704 0.00037 -0.00017 0.00022 -0.00011 2.09693 A18 2.09334 0.00041 -0.00017 0.00036 0.00003 2.09337 A19 1.96887 0.00398 0.00515 0.03538 0.03657 2.00544 A20 1.98607 -0.00620 -0.02468 -0.03035 -0.05377 1.93230 A21 1.93954 -0.00144 -0.01820 -0.00611 -0.02359 1.91595 A22 1.74554 0.01336 -0.00573 0.07544 0.07255 1.81808 A23 1.86696 -0.00035 -0.01355 0.01950 0.00640 1.87336 A24 1.94562 -0.00779 0.06044 -0.08431 -0.03065 1.91497 A25 1.95270 -0.01311 -0.01280 -0.03649 -0.04915 1.90355 A26 1.92641 0.01672 0.02243 0.03641 0.05479 1.98120 A27 1.96991 0.00780 0.00605 0.02671 0.03510 2.00501 A28 1.89913 -0.00177 -0.00069 -0.00238 -0.00035 1.89879 A29 1.89062 0.00171 0.00064 0.00679 0.00731 1.89794 A30 1.81928 -0.01152 -0.01609 -0.03131 -0.04795 1.77133 A31 1.18973 0.14388 0.12591 0.46726 0.58570 1.77543 A32 1.70859 -0.00498 0.00531 -0.00615 -0.01155 1.69704 A33 1.99878 0.01523 0.00090 0.06933 0.01673 2.01551 A34 2.05077 0.00979 0.00522 0.03198 0.03883 2.08960 D1 0.01399 -0.00001 -0.00118 0.00204 0.00034 0.01433 D2 -3.14048 0.00054 0.00057 -0.00009 0.00031 -3.14017 D3 -3.13167 -0.00002 -0.00094 0.00261 0.00129 -3.13038 D4 -0.00296 0.00053 0.00081 0.00048 0.00126 -0.00169 D5 0.01151 0.00034 -0.00033 0.00420 0.00357 0.01508 D6 3.13788 0.00036 0.00113 0.00028 0.00162 3.13950 D7 -3.12601 0.00035 -0.00056 0.00363 0.00262 -3.12339 D8 0.00037 0.00037 0.00090 -0.00029 0.00066 0.00103 D9 -0.02853 -0.00086 0.00122 -0.00985 -0.00743 -0.03597 D10 3.08209 0.00130 0.00120 0.00001 0.00052 3.08262 D11 3.12590 -0.00140 -0.00052 -0.00771 -0.00738 3.11852 D12 -0.04665 0.00075 -0.00054 0.00215 0.00057 -0.04608 D13 0.01783 0.00148 0.00028 0.01176 0.01109 0.02891 D14 -3.05585 -0.00165 -0.00760 0.01469 0.00449 -3.05136 D15 -3.09334 -0.00035 0.00068 0.00268 0.00394 -3.08939 D16 0.11617 -0.00348 -0.00720 0.00561 -0.00265 0.11352 D17 -1.87192 0.00499 -0.00207 0.03701 0.03329 -1.83863 D18 2.43817 -0.01059 0.01804 -0.06243 -0.04698 2.39119 D19 0.22471 0.00627 -0.02932 0.08219 0.04966 0.27436 D20 1.23866 0.00693 -0.00230 0.04643 0.04079 1.27946 D21 -0.73443 -0.00864 0.01781 -0.05301 -0.03947 -0.77391 D22 -2.94790 0.00821 -0.02955 0.09162 0.05717 -2.89073 D23 0.00741 -0.00119 -0.00182 -0.00572 -0.00740 0.00002 D24 -3.12760 -0.00117 -0.00268 -0.00187 -0.00475 -3.13236 D25 3.07752 0.00164 0.00715 -0.00977 -0.00095 3.07657 D26 -0.05750 0.00166 0.00629 -0.00592 0.00169 -0.05580 D27 -1.20847 0.00372 0.00642 0.00886 0.01757 -1.19090 D28 0.90901 0.00421 0.01269 0.00639 0.02017 0.92918 D29 2.93693 0.00556 0.01071 0.00761 0.02002 2.95695 D30 2.00290 0.00042 -0.00202 0.01167 0.01043 2.01332 D31 -2.16281 0.00091 0.00424 0.00921 0.01303 -2.14978 D32 -0.13489 0.00226 0.00226 0.01042 0.01288 -0.12201 D33 -0.02216 0.00028 0.00184 -0.00227 0.00003 -0.02213 D34 3.13462 0.00026 0.00038 0.00165 0.00198 3.13660 D35 3.11283 0.00027 0.00271 -0.00612 -0.00260 3.11023 D36 -0.01357 0.00025 0.00125 -0.00220 -0.00065 -0.01422 D37 -1.59524 0.00940 0.01754 0.03213 0.02956 -1.56568 D38 0.38253 0.02456 0.00552 0.09902 0.11101 0.49354 D39 2.58424 -0.00067 0.02713 -0.04225 -0.03163 2.55261 D40 -1.72118 0.01449 0.01511 0.02464 0.04982 -1.67136 D41 0.61505 -0.00419 0.02423 -0.07203 -0.06333 0.55172 D42 2.59282 0.01097 0.01221 -0.00515 0.01812 2.61094 D43 -1.25753 0.02206 0.02330 0.07430 0.09990 -1.15763 D44 0.89147 0.01537 0.02134 0.05079 0.07364 0.96511 D45 2.90577 0.01081 0.01360 0.04193 0.05868 2.96445 D46 0.54992 -0.03924 -0.03288 -0.12502 -0.16091 0.38901 D47 1.76376 0.11643 0.10817 0.38445 0.48755 2.25131 Item Value Threshold Converged? Maximum Force 0.143876 0.000450 NO RMS Force 0.020107 0.000300 NO Maximum Displacement 1.042158 0.001800 NO RMS Displacement 0.160715 0.001200 NO Predicted change in Energy=-1.542518D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.309649 -1.279114 0.381292 2 6 0 -1.999807 -1.693924 0.644226 3 6 0 -0.958171 -0.754851 0.704127 4 6 0 -1.246924 0.603285 0.451948 5 6 0 -2.556450 1.015323 0.180616 6 6 0 -3.591267 0.075234 0.158330 7 1 0 0.744006 -0.928248 2.084223 8 1 0 -4.111945 -2.014670 0.347419 9 1 0 -1.787821 -2.749379 0.815422 10 6 0 0.418336 -1.194559 1.058410 11 6 0 -0.089046 1.535767 0.411642 12 1 0 -2.767463 2.064877 -0.021250 13 1 0 -4.611117 0.394720 -0.047943 14 1 0 0.338975 1.624020 1.426929 15 16 0 1.826218 -0.279023 -0.177950 16 8 0 1.917652 -1.278567 -1.340421 17 8 0 0.949903 1.122630 -0.495372 18 1 0 0.497801 -2.314491 0.960984 19 1 0 -0.320483 2.548116 0.034725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398888 0.000000 3 C 2.430746 1.403727 0.000000 4 C 2.793430 2.425071 1.411208 0.000000 5 C 2.423226 2.804427 2.441737 1.399377 0.000000 6 C 1.401171 2.428736 2.814272 2.420948 1.398252 7 H 4.410805 3.191921 2.198213 2.995617 4.277173 8 H 1.088976 2.156873 3.414773 3.882391 3.410022 9 H 2.160117 1.090060 2.163064 3.415412 3.894452 10 C 3.789922 2.503663 1.487827 2.524506 3.808340 11 C 4.277472 3.759789 2.467359 1.487223 2.532256 12 H 3.411493 3.893679 3.427911 2.161528 1.089421 13 H 2.163281 3.414744 3.902709 3.407518 2.158482 14 H 4.778494 4.134160 2.804293 2.123103 3.210498 15 S 5.262135 4.161295 2.959272 3.258748 4.583850 16 O 5.503542 4.411103 3.567185 4.094935 5.252911 17 O 4.967967 4.234672 2.933339 2.448098 3.572532 18 H 3.988073 2.592968 2.149024 3.437528 4.585312 19 H 4.868564 4.602882 3.429918 2.194251 2.714827 6 7 8 9 10 6 C 0.000000 7 H 4.848776 0.000000 8 H 2.162073 5.270396 0.000000 9 H 3.415058 3.366976 2.482011 0.000000 10 C 4.301096 1.108727 4.658491 2.709915 0.000000 11 C 3.803009 3.092390 5.365953 4.627241 2.851390 12 H 2.160921 5.071709 4.311178 4.983651 4.683898 13 H 1.088446 5.913859 2.492117 4.312976 5.389362 14 H 4.410769 2.666488 5.849453 4.901410 2.843675 15 S 5.439459 2.590386 6.208886 4.488956 2.085407 16 O 5.867471 3.637081 6.304498 4.532271 2.830088 17 O 4.706016 3.301940 6.014587 4.919936 2.840100 18 H 4.803698 1.801098 4.660055 2.331177 1.126967 19 H 4.102250 4.173570 5.940706 5.552119 3.949861 11 12 13 14 15 11 C 0.000000 12 H 2.764285 0.000000 13 H 4.686399 2.487809 0.000000 14 H 1.105350 3.455653 5.309411 0.000000 15 S 2.703575 5.159489 6.473802 2.899845 0.000000 16 O 3.875182 5.905009 6.862595 4.309925 1.535835 17 O 1.439712 3.864121 5.626276 2.078429 1.683245 18 H 3.933276 5.550279 5.870162 3.969156 2.684212 19 H 1.104753 2.494868 4.801405 1.796405 3.556160 16 17 18 19 16 O 0.000000 17 O 2.723305 0.000000 18 H 2.895787 3.760209 0.000000 19 H 4.641528 1.981640 5.017220 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 -2.868117 -1.042014 -0.286777 2 6 0 -1.620589 -1.498431 0.151680 3 6 0 -0.594081 -0.585572 0.440509 4 6 0 -0.827501 0.791606 0.239505 5 6 0 -2.073399 1.245810 -0.207364 6 6 0 -3.099190 0.329307 -0.458131 7 1 0 0.864335 -0.882892 2.058149 8 1 0 -3.660822 -1.758165 -0.498004 9 1 0 -1.447488 -2.566800 0.281508 10 6 0 0.704456 -1.074174 0.977814 11 6 0 0.329702 1.702317 0.447641 12 1 0 -2.240691 2.310310 -0.367650 13 1 0 -4.070304 0.681301 -0.801284 14 1 0 0.590807 1.714702 1.521638 15 16 0 2.299316 -0.105716 0.046451 16 8 0 2.566874 -1.027402 -1.152588 17 8 0 1.496680 1.330483 -0.309110 18 1 0 0.789103 -2.186479 0.817604 19 1 0 0.169893 2.741722 0.109146 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0238346 0.7038030 0.5853989 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 338.7712179882 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999602 -0.018199 0.018372 -0.011283 Ang= -3.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.489083232303E-01 A.U. after 19 cycles NFock= 18 Conv=0.95D-08 -V/T= 0.9986 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 0.002639053 0.000823697 0.000006907 2 6 -0.003887410 -0.000418681 0.000710859 3 6 0.010431888 -0.000793286 0.003608340 4 6 0.001484508 -0.008592133 -0.006597070 5 6 -0.000228877 -0.001241404 -0.000388335 6 6 0.001504052 -0.000392183 0.000212259 7 1 -0.003362581 0.000441959 -0.010170222 8 1 -0.000100637 0.000137213 -0.000109789 9 1 -0.000633910 0.000498091 -0.000573300 10 6 0.022641061 0.009141363 -0.020278921 11 6 0.005754618 0.004115652 0.004088865 12 1 -0.000080335 -0.000393191 0.000092596 13 1 0.000176636 -0.000244644 0.000291210 14 1 0.003478257 0.003037931 0.001998174 15 16 -0.041690107 -0.067582615 -0.015375374 16 8 -0.005473015 0.045355282 0.047929013 17 8 0.002221956 -0.001530007 -0.000315213 18 1 0.006826036 0.016276868 -0.002778714 19 1 -0.001701195 0.001360086 -0.002351285 ------------------------------------------------------------------- Cartesian Forces: Max 0.067582615 RMS 0.014955196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066121130 RMS 0.009174782 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.62D-02 DEPred=-1.54D-01 R= 3.64D-01 Trust test= 3.64D-01 RLast= 8.52D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00770 0.01260 0.01410 0.01639 0.02031 Eigenvalues --- 0.02130 0.02138 0.02143 0.02145 0.02145 Eigenvalues --- 0.02148 0.04753 0.06414 0.06623 0.07333 Eigenvalues --- 0.07569 0.09879 0.11914 0.12035 0.12859 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.18452 Eigenvalues --- 0.19628 0.21998 0.22586 0.23443 0.24591 Eigenvalues --- 0.26405 0.31150 0.31358 0.33037 0.33880 Eigenvalues --- 0.34154 0.34520 0.35098 0.35105 0.35223 Eigenvalues --- 0.35231 0.35950 0.37560 0.40491 0.42042 Eigenvalues --- 0.44766 0.46077 0.46312 0.46384 0.63698 Eigenvalues --- 1.10409 RFO step: Lambda=-1.39750788D-02 EMin= 7.70383622D-03 Quartic linear search produced a step of -0.16003. Iteration 1 RMS(Cart)= 0.05585313 RMS(Int)= 0.00232250 Iteration 2 RMS(Cart)= 0.00206615 RMS(Int)= 0.00113173 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00113173 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64352 -0.00321 -0.00072 -0.00499 -0.00577 2.63775 R2 2.64783 -0.00213 -0.00125 -0.00279 -0.00415 2.64368 R3 2.05787 -0.00002 -0.00054 0.00047 -0.00007 2.05780 R4 2.65266 0.00176 -0.00131 0.00390 0.00262 2.65528 R5 2.05992 -0.00070 -0.00052 -0.00099 -0.00152 2.05840 R6 2.66680 -0.00129 -0.00021 -0.00015 -0.00071 2.66608 R7 2.81159 -0.01142 0.00352 -0.03087 -0.02752 2.78407 R8 2.64444 -0.00086 -0.00079 -0.00039 -0.00111 2.64333 R9 2.81044 0.00420 0.00458 0.01395 0.01826 2.82870 R10 2.64231 -0.00182 -0.00046 -0.00246 -0.00296 2.63935 R11 2.05871 -0.00038 -0.00039 -0.00045 -0.00084 2.05787 R12 2.05687 -0.00029 -0.00040 -0.00016 -0.00056 2.05631 R13 2.09519 -0.01029 -0.00223 -0.02147 -0.02370 2.07149 R14 3.94085 -0.05322 -0.02984 -0.11955 -0.14951 3.79134 R15 2.12966 -0.01545 -0.00407 -0.02189 -0.02595 2.10371 R16 2.08881 0.00342 -0.00163 0.00929 0.00765 2.09646 R17 2.72066 -0.00641 0.00310 -0.01609 -0.01245 2.70821 R18 2.08768 0.00240 -0.00277 0.00771 0.00494 2.09262 R19 2.90231 -0.06612 -0.00855 -0.05621 -0.06476 2.83754 R20 3.18087 -0.00553 -0.00084 -0.00945 -0.00984 3.17104 A1 2.09986 0.00026 -0.00065 0.00032 -0.00041 2.09945 A2 2.08909 0.00007 0.00029 0.00076 0.00109 2.09018 A3 2.09423 -0.00032 0.00036 -0.00108 -0.00068 2.09355 A4 2.09956 -0.00010 0.00037 -0.00115 -0.00074 2.09881 A5 2.09292 -0.00054 0.00009 -0.00248 -0.00248 2.09045 A6 2.09063 0.00065 -0.00046 0.00382 0.00328 2.09392 A7 2.07644 -0.00027 0.00098 0.00204 0.00301 2.07945 A8 2.09322 0.00095 0.00349 0.00193 0.00499 2.09820 A9 2.11330 -0.00067 -0.00450 -0.00392 -0.00796 2.10533 A10 2.10540 -0.00076 -0.00189 -0.00375 -0.00576 2.09964 A11 2.03639 0.00212 0.00208 0.01472 0.01677 2.05316 A12 2.13968 -0.00133 -0.00026 -0.00871 -0.00952 2.13016 A13 2.09172 0.00050 0.00123 0.00168 0.00302 2.09474 A14 2.09538 -0.00009 -0.00109 0.00035 -0.00083 2.09455 A15 2.09604 -0.00040 -0.00013 -0.00194 -0.00216 2.09388 A16 2.09276 0.00038 -0.00001 0.00139 0.00131 2.09407 A17 2.09693 -0.00039 0.00002 -0.00159 -0.00156 2.09537 A18 2.09337 0.00002 0.00000 0.00035 0.00036 2.09373 A19 2.00544 0.00071 -0.00585 -0.02329 -0.02961 1.97582 A20 1.93230 -0.00086 0.00861 -0.01930 -0.01239 1.91990 A21 1.91595 0.00497 0.00378 0.04549 0.04827 1.96422 A22 1.81808 0.00062 -0.01161 -0.03595 -0.04921 1.76887 A23 1.87336 0.00126 -0.00102 -0.01036 -0.01040 1.86296 A24 1.91497 -0.00742 0.00490 0.04291 0.04819 1.96316 A25 1.90355 0.00470 0.00787 0.02740 0.03564 1.93918 A26 1.98120 -0.01048 -0.00877 -0.03157 -0.04012 1.94109 A27 2.00501 0.00187 -0.00562 0.00015 -0.00643 1.99858 A28 1.89879 0.00148 0.00006 0.00808 0.00800 1.90679 A29 1.89794 -0.00113 -0.00117 0.00225 0.00094 1.89888 A30 1.77133 0.00354 0.00767 -0.00766 -0.00010 1.77123 A31 1.77543 -0.00310 -0.09373 0.05856 -0.03378 1.74165 A32 1.69704 0.01311 0.00185 0.04313 0.04696 1.74400 A33 2.01551 -0.00335 -0.00268 -0.03730 -0.03140 1.98411 A34 2.08960 -0.00767 -0.00621 -0.01013 -0.01667 2.07293 D1 0.01433 -0.00004 -0.00005 -0.00806 -0.00793 0.00640 D2 -3.14017 0.00052 -0.00005 0.00967 0.00966 -3.13051 D3 -3.13038 -0.00017 -0.00021 -0.00875 -0.00884 -3.13922 D4 -0.00169 0.00039 -0.00020 0.00898 0.00875 0.00706 D5 0.01508 -0.00002 -0.00057 -0.00383 -0.00433 0.01075 D6 3.13950 0.00011 -0.00026 0.00683 0.00646 -3.13722 D7 -3.12339 0.00011 -0.00042 -0.00313 -0.00342 -3.12681 D8 0.00103 0.00024 -0.00011 0.00752 0.00737 0.00840 D9 -0.03597 0.00018 0.00119 0.01656 0.01750 -0.01847 D10 3.08262 0.00113 -0.00008 0.01922 0.01927 3.10188 D11 3.11852 -0.00037 0.00118 -0.00109 -0.00009 3.11843 D12 -0.04608 0.00058 -0.00009 0.00157 0.00168 -0.04440 D13 0.02891 -0.00028 -0.00177 -0.01363 -0.01525 0.01367 D14 -3.05136 -0.00078 -0.00072 -0.05379 -0.05419 -3.10555 D15 -3.08939 -0.00126 -0.00063 -0.01640 -0.01720 -3.10659 D16 0.11352 -0.00177 0.00042 -0.05657 -0.05614 0.05737 D17 -1.83863 -0.00197 -0.00533 -0.08105 -0.08556 -1.92420 D18 2.39119 -0.00262 0.00752 -0.00513 0.00297 2.39416 D19 0.27436 0.00394 -0.00795 -0.07635 -0.08413 0.19024 D20 1.27946 -0.00100 -0.00653 -0.07825 -0.08362 1.19584 D21 -0.77391 -0.00165 0.00632 -0.00233 0.00492 -0.76899 D22 -2.89073 0.00491 -0.00915 -0.07354 -0.08218 -2.97291 D23 0.00002 0.00020 0.00118 0.00199 0.00325 0.00326 D24 -3.13236 -0.00015 0.00076 -0.00992 -0.00899 -3.14134 D25 3.07657 0.00086 0.00015 0.04544 0.04490 3.12147 D26 -0.05580 0.00051 -0.00027 0.03353 0.03266 -0.02314 D27 -1.19090 0.00170 -0.00281 0.03094 0.02784 -1.16306 D28 0.92918 -0.00005 -0.00323 0.03986 0.03592 0.96511 D29 2.95695 -0.00174 -0.00320 0.00684 0.00329 2.96024 D30 2.01332 0.00115 -0.00167 -0.01030 -0.01200 2.00133 D31 -2.14978 -0.00060 -0.00208 -0.00137 -0.00391 -2.15369 D32 -0.12201 -0.00228 -0.00206 -0.03439 -0.03655 -0.15856 D33 -0.02213 -0.00007 0.00000 0.00679 0.00660 -0.01553 D34 3.13660 -0.00020 -0.00032 -0.00383 -0.00416 3.13244 D35 3.11023 0.00028 0.00042 0.01871 0.01884 3.12907 D36 -0.01422 0.00015 0.00010 0.00810 0.00808 -0.00614 D37 -1.56568 0.00252 -0.00473 0.08217 0.08094 -1.48474 D38 0.49354 0.00217 -0.01776 0.07084 0.05252 0.54606 D39 2.55261 0.00175 0.00506 0.14362 0.15056 2.70317 D40 -1.67136 0.00140 -0.00797 0.13228 0.12214 -1.54922 D41 0.55172 0.00327 0.01013 0.15490 0.16805 0.71978 D42 2.61094 0.00292 -0.00290 0.14356 0.13964 2.75058 D43 -1.15763 0.00344 -0.01599 0.06557 0.04884 -1.10879 D44 0.96511 0.00352 -0.01178 0.08535 0.07297 1.03809 D45 2.96445 0.00446 -0.00939 0.08736 0.07704 3.04149 D46 0.38901 0.00298 0.02575 -0.07575 -0.05016 0.33885 D47 2.25131 0.00554 -0.07802 0.00393 -0.07324 2.17807 Item Value Threshold Converged? Maximum Force 0.066121 0.000450 NO RMS Force 0.009175 0.000300 NO Maximum Displacement 0.402845 0.001800 NO RMS Displacement 0.055956 0.001200 NO Predicted change in Energy=-8.711276D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.293289 -1.287057 0.370393 2 6 0 -1.990336 -1.704974 0.646104 3 6 0 -0.942301 -0.770274 0.694118 4 6 0 -1.221480 0.588771 0.438189 5 6 0 -2.528542 0.999918 0.156841 6 6 0 -3.565298 0.064370 0.132083 7 1 0 0.757794 -0.850018 2.016310 8 1 0 -4.099763 -2.018011 0.337340 9 1 0 -1.786327 -2.760708 0.820138 10 6 0 0.423708 -1.204731 1.034377 11 6 0 -0.072530 1.548145 0.451607 12 1 0 -2.738639 2.050107 -0.040226 13 1 0 -4.583112 0.386548 -0.078465 14 1 0 0.356776 1.643098 1.470159 15 16 0 1.749599 -0.313648 -0.179368 16 8 0 1.704475 -1.259258 -1.344906 17 8 0 0.955992 1.138307 -0.458349 18 1 0 0.529995 -2.312861 1.040565 19 1 0 -0.313976 2.559422 0.070448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395836 0.000000 3 C 2.428787 1.405115 0.000000 4 C 2.795661 2.428093 1.410831 0.000000 5 C 2.420888 2.800980 2.436885 1.398788 0.000000 6 C 1.398977 2.423902 2.809382 2.421193 1.396684 7 H 4.394465 3.187575 2.155197 2.911719 4.204747 8 H 1.088939 2.154765 3.413752 3.884585 3.407230 9 H 2.155192 1.089257 2.165661 3.418179 3.890136 10 C 3.776734 2.495718 1.473265 2.505740 3.787654 11 C 4.291650 3.781348 2.488047 1.496885 2.533660 12 H 3.407772 3.889941 3.423542 2.160128 1.088978 13 H 2.160109 3.409099 3.897515 3.407109 2.157047 14 H 4.808146 4.171041 2.848544 2.160430 3.234740 15 S 5.165315 4.074838 2.866672 3.165920 4.487871 16 O 5.284002 4.220712 3.376707 3.893052 5.027679 17 O 4.962418 4.240862 2.928204 2.418089 3.541128 18 H 4.014835 2.622440 2.160383 3.442382 4.594575 19 H 4.874595 4.618077 3.445378 2.200514 2.709948 6 7 8 9 10 6 C 0.000000 7 H 4.803701 0.000000 8 H 2.159652 5.270580 0.000000 9 H 3.408699 3.399134 2.477232 0.000000 10 C 4.282163 1.096187 4.648556 2.711313 0.000000 11 C 3.808295 2.981429 5.380440 4.651788 2.857306 12 H 2.157825 4.986492 4.306368 4.979063 4.663601 13 H 1.088152 5.868770 2.487654 4.305196 5.370180 14 H 4.434579 2.583548 5.877732 4.940538 2.881755 15 S 5.337418 2.468272 6.114481 4.414735 2.006288 16 O 5.630631 3.515886 6.090554 4.373496 2.702652 17 O 4.684444 3.180668 6.012996 4.935297 2.828672 18 H 4.821617 1.773099 4.692134 2.369494 1.113233 19 H 4.098802 4.069317 5.946117 5.570784 3.955019 11 12 13 14 15 11 C 0.000000 12 H 2.757173 0.000000 13 H 4.687818 2.484145 0.000000 14 H 1.109400 3.468214 5.327255 0.000000 15 S 2.680403 5.074542 6.372102 2.913718 0.000000 16 O 3.777131 5.691692 6.621654 4.261989 1.501563 17 O 1.433124 3.828381 5.602779 2.081590 1.678040 18 H 3.951870 5.557658 5.889219 3.982984 2.640553 19 H 1.107365 2.480049 4.792607 1.802428 3.546164 16 17 18 19 16 O 0.000000 17 O 2.663556 0.000000 18 H 2.860062 3.786657 0.000000 19 H 4.545293 1.977881 5.039102 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 -2.842401 -1.015499 -0.257281 2 6 0 -1.605547 -1.483630 0.189266 3 6 0 -0.559163 -0.582425 0.448610 4 6 0 -0.769150 0.795493 0.230222 5 6 0 -2.009331 1.257277 -0.222894 6 6 0 -3.048153 0.353686 -0.457622 7 1 0 0.916263 -0.779240 2.007217 8 1 0 -3.648430 -1.720862 -0.453665 9 1 0 -1.451336 -2.552358 0.332510 10 6 0 0.729770 -1.072231 0.967504 11 6 0 0.382724 1.720329 0.472156 12 1 0 -2.166134 2.321855 -0.390102 13 1 0 -4.015156 0.714841 -0.801926 14 1 0 0.652593 1.749429 1.547838 15 16 0 2.243238 -0.155837 0.021549 16 8 0 2.358813 -1.037075 -1.188722 17 8 0 1.530357 1.330422 -0.292537 18 1 0 0.812137 -2.181685 0.927316 19 1 0 0.222406 2.756642 0.116333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0076074 0.7368036 0.6084698 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 341.0539347790 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.001747 -0.005887 0.007378 Ang= 1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.613540626528E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9982 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 0.000642196 -0.000647085 -0.000062866 2 6 -0.001452648 -0.000586631 -0.000878237 3 6 -0.000117632 -0.000863178 -0.000363177 4 6 0.002373082 -0.002445166 -0.000100878 5 6 -0.000136996 0.000395455 0.000030131 6 6 -0.000217391 0.001059649 -0.000030925 7 1 -0.002006331 -0.000861269 0.002429512 8 1 -0.000282300 -0.000047404 0.000033777 9 1 0.000024903 0.000300390 -0.000022592 10 6 0.025216612 0.016520936 -0.010658384 11 6 -0.001525611 0.001361723 0.001022273 12 1 -0.000040766 -0.000028605 -0.000382910 13 1 -0.000051014 -0.000042310 -0.000112689 14 1 0.000499844 0.001029016 -0.000785832 15 16 -0.034296803 -0.054235784 -0.010123871 16 8 0.004277526 0.028132711 0.026025779 17 8 0.004422635 0.000534502 0.001175258 18 1 0.004727156 0.009731386 -0.006580915 19 1 -0.002056461 0.000691666 -0.000613453 ------------------------------------------------------------------- Cartesian Forces: Max 0.054235784 RMS 0.011044201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038046756 RMS 0.005790011 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.24D-02 DEPred=-8.71D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-01 DXNew= 8.4853D-01 1.3581D+00 Trust test= 1.43D+00 RLast= 4.53D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00731 0.01264 0.01415 0.01638 0.02016 Eigenvalues --- 0.02130 0.02137 0.02143 0.02145 0.02145 Eigenvalues --- 0.02148 0.04905 0.06381 0.06810 0.07249 Eigenvalues --- 0.07710 0.09676 0.11367 0.11741 0.12013 Eigenvalues --- 0.15999 0.16000 0.16000 0.16004 0.18540 Eigenvalues --- 0.19422 0.21720 0.22000 0.22646 0.23800 Eigenvalues --- 0.24624 0.30787 0.32088 0.33037 0.33883 Eigenvalues --- 0.34473 0.34788 0.35099 0.35105 0.35222 Eigenvalues --- 0.35230 0.37153 0.38324 0.40436 0.42036 Eigenvalues --- 0.44884 0.46090 0.46310 0.46515 0.64565 Eigenvalues --- 0.78987 RFO step: Lambda=-6.06371143D-03 EMin= 7.30603425D-03 Quartic linear search produced a step of 0.73918. Iteration 1 RMS(Cart)= 0.06897242 RMS(Int)= 0.00400884 Iteration 2 RMS(Cart)= 0.00428403 RMS(Int)= 0.00102135 Iteration 3 RMS(Cart)= 0.00000710 RMS(Int)= 0.00102134 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63775 0.00011 -0.00426 0.00403 -0.00028 2.63747 R2 2.64368 0.00077 -0.00306 0.00527 0.00226 2.64594 R3 2.05780 0.00024 -0.00005 0.00145 0.00140 2.05919 R4 2.65528 0.00137 0.00194 0.00308 0.00492 2.66020 R5 2.05840 -0.00029 -0.00112 0.00003 -0.00110 2.05730 R6 2.66608 -0.00130 -0.00053 0.00149 0.00065 2.66673 R7 2.78407 0.00174 -0.02034 0.02972 0.00838 2.79245 R8 2.64333 0.00028 -0.00082 0.00293 0.00216 2.64548 R9 2.82870 -0.00222 0.01350 -0.00896 0.00528 2.83398 R10 2.63935 -0.00036 -0.00219 0.00141 -0.00069 2.63866 R11 2.05787 0.00005 -0.00062 0.00105 0.00044 2.05831 R12 2.05631 0.00006 -0.00041 0.00116 0.00075 2.05705 R13 2.07149 0.00129 -0.01752 0.02240 0.00489 2.07638 R14 3.79134 -0.03694 -0.11052 -0.07224 -0.18279 3.60855 R15 2.10371 -0.00927 -0.01919 -0.00016 -0.01935 2.08436 R16 2.09646 -0.00044 0.00566 -0.00644 -0.00078 2.09568 R17 2.70821 0.00042 -0.00920 0.01034 0.00123 2.70944 R18 2.09262 0.00129 0.00365 0.00366 0.00731 2.09993 R19 2.83754 -0.03805 -0.04787 -0.02780 -0.07567 2.76188 R20 3.17104 0.00077 -0.00727 0.01120 0.00432 3.17536 A1 2.09945 0.00013 -0.00030 0.00052 0.00013 2.09958 A2 2.09018 0.00008 0.00080 0.00061 0.00145 2.09163 A3 2.09355 -0.00021 -0.00050 -0.00114 -0.00161 2.09194 A4 2.09881 0.00015 -0.00055 0.00147 0.00065 2.09947 A5 2.09045 0.00001 -0.00183 0.00171 -0.00005 2.09040 A6 2.09392 -0.00016 0.00243 -0.00317 -0.00066 2.09325 A7 2.07945 -0.00098 0.00223 -0.00399 -0.00129 2.07816 A8 2.09820 0.00140 0.00369 0.00510 0.00960 2.10781 A9 2.10533 -0.00040 -0.00589 -0.00079 -0.00812 2.09721 A10 2.09964 0.00126 -0.00425 0.00438 -0.00026 2.09938 A11 2.05316 -0.00114 0.01239 0.00238 0.01484 2.06800 A12 2.13016 -0.00013 -0.00704 -0.00718 -0.01445 2.11571 A13 2.09474 -0.00022 0.00223 -0.00071 0.00156 2.09630 A14 2.09455 0.00021 -0.00061 0.00093 0.00027 2.09482 A15 2.09388 0.00001 -0.00160 -0.00018 -0.00183 2.09205 A16 2.09407 -0.00035 0.00097 -0.00170 -0.00068 2.09339 A17 2.09537 0.00013 -0.00116 0.00094 -0.00026 2.09511 A18 2.09373 0.00022 0.00027 0.00071 0.00093 2.09466 A19 1.97582 0.00036 -0.02189 0.01183 -0.01087 1.96495 A20 1.91990 0.00080 -0.00916 -0.01331 -0.02569 1.89421 A21 1.96422 0.00219 0.03568 -0.02331 0.01240 1.97662 A22 1.76887 0.00435 -0.03638 0.03703 -0.00053 1.76834 A23 1.86296 0.00090 -0.00769 -0.01462 -0.02164 1.84132 A24 1.96316 -0.00866 0.03562 0.00902 0.04534 2.00850 A25 1.93918 0.00095 0.02634 -0.01368 0.01436 1.95354 A26 1.94109 -0.00408 -0.02965 0.00963 -0.02192 1.91917 A27 1.99858 0.00033 -0.00475 -0.00504 -0.01094 1.98765 A28 1.90679 0.00000 0.00592 -0.00389 0.00195 1.90874 A29 1.89888 -0.00021 0.00070 -0.00139 -0.00094 1.89794 A30 1.77123 0.00316 -0.00008 0.01676 0.01780 1.78902 A31 1.74165 0.00838 -0.02497 0.05205 0.03041 1.77207 A32 1.74400 0.00482 0.03471 0.00928 0.04186 1.78585 A33 1.98411 -0.00248 -0.02321 -0.03728 -0.06049 1.92361 A34 2.07293 -0.00180 -0.01232 0.02322 0.00711 2.08005 D1 0.00640 0.00021 -0.00586 0.00638 0.00075 0.00715 D2 -3.13051 0.00038 0.00714 0.00096 0.00832 -3.12219 D3 -3.13922 0.00002 -0.00654 0.00307 -0.00340 3.14057 D4 0.00706 0.00019 0.00647 -0.00235 0.00417 0.01123 D5 0.01075 -0.00007 -0.00320 -0.00415 -0.00736 0.00339 D6 -3.13722 -0.00024 0.00478 -0.01270 -0.00811 3.13785 D7 -3.12681 0.00012 -0.00253 -0.00084 -0.00321 -3.13002 D8 0.00840 -0.00005 0.00545 -0.00939 -0.00396 0.00444 D9 -0.01847 -0.00009 0.01293 -0.00309 0.00971 -0.00876 D10 3.10188 0.00103 0.01424 0.01403 0.02873 3.13061 D11 3.11843 -0.00027 -0.00007 0.00235 0.00213 3.12056 D12 -0.04440 0.00086 0.00124 0.01947 0.02115 -0.02325 D13 0.01367 -0.00014 -0.01127 -0.00233 -0.01372 -0.00005 D14 -3.10555 0.00021 -0.04006 0.01886 -0.02083 -3.12638 D15 -3.10659 -0.00129 -0.01271 -0.01959 -0.03284 -3.13944 D16 0.05737 -0.00094 -0.04150 0.00160 -0.03996 0.01742 D17 -1.92420 0.00069 -0.06325 -0.01092 -0.07384 -1.99804 D18 2.39416 -0.00537 0.00220 -0.05503 -0.05193 2.34223 D19 0.19024 0.00379 -0.06218 -0.03891 -0.10111 0.08913 D20 1.19584 0.00182 -0.06181 0.00641 -0.05452 1.14131 D21 -0.76899 -0.00424 0.00363 -0.03769 -0.03261 -0.80160 D22 -2.97291 0.00492 -0.06075 -0.02157 -0.08179 -3.05470 D23 0.00326 0.00027 0.00240 0.00452 0.00727 0.01053 D24 -3.14134 0.00035 -0.00665 0.01959 0.01329 -3.12805 D25 3.12147 -0.00011 0.03319 -0.01750 0.01497 3.13644 D26 -0.02314 -0.00003 0.02414 -0.00243 0.02099 -0.00215 D27 -1.16306 0.00010 0.02058 -0.02283 -0.00306 -1.16612 D28 0.96511 -0.00209 0.02655 -0.03064 -0.00599 0.95912 D29 2.96024 -0.00064 0.00243 -0.00607 -0.00488 2.95535 D30 2.00133 0.00044 -0.00887 -0.00141 -0.01045 1.99088 D31 -2.15369 -0.00175 -0.00289 -0.00922 -0.01337 -2.16706 D32 -0.15856 -0.00030 -0.02702 0.01535 -0.01227 -0.17083 D33 -0.01553 -0.00017 0.00488 -0.00129 0.00332 -0.01221 D34 3.13244 0.00000 -0.00308 0.00726 0.00408 3.13651 D35 3.12907 -0.00025 0.01392 -0.01635 -0.00269 3.12638 D36 -0.00614 -0.00008 0.00597 -0.00781 -0.00194 -0.00808 D37 -1.48474 0.00330 0.05983 0.09805 0.15739 -1.32735 D38 0.54606 0.00439 0.03882 0.07601 0.11496 0.66101 D39 2.70317 0.00019 0.11129 0.07043 0.18105 2.88421 D40 -1.54922 0.00128 0.09029 0.04839 0.13861 -1.41060 D41 0.71978 0.00027 0.12422 0.06371 0.18804 0.90781 D42 2.75058 0.00136 0.10322 0.04166 0.14560 2.89618 D43 -1.10879 0.00335 0.03610 0.09018 0.12365 -0.98514 D44 1.03809 0.00181 0.05394 0.07665 0.12848 1.16657 D45 3.04149 0.00309 0.05695 0.08161 0.13685 -3.10485 D46 0.33885 -0.00321 -0.03708 -0.10271 -0.14245 0.19640 D47 2.17807 0.00795 -0.05414 -0.05034 -0.10776 2.07031 Item Value Threshold Converged? Maximum Force 0.038047 0.000450 NO RMS Force 0.005790 0.000300 NO Maximum Displacement 0.504417 0.001800 NO RMS Displacement 0.068489 0.001200 NO Predicted change in Energy=-7.178919D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.272485 -1.294261 0.354236 2 6 0 -1.974928 -1.713468 0.651830 3 6 0 -0.922302 -0.780382 0.706616 4 6 0 -1.196899 0.579111 0.446253 5 6 0 -2.499255 0.989878 0.138124 6 6 0 -3.537279 0.056769 0.099117 7 1 0 0.808410 -0.796977 1.988145 8 1 0 -4.081633 -2.022931 0.312799 9 1 0 -1.775444 -2.768623 0.830919 10 6 0 0.452912 -1.210538 1.034262 11 6 0 -0.062316 1.558888 0.488653 12 1 0 -2.704114 2.038305 -0.074503 13 1 0 -4.550233 0.378608 -0.135994 14 1 0 0.347994 1.673386 1.512561 15 16 0 1.655909 -0.390451 -0.201324 16 8 0 1.437550 -1.196719 -1.400615 17 8 0 0.982525 1.136473 -0.397674 18 1 0 0.555637 -2.304494 1.130730 19 1 0 -0.321305 2.564571 0.093222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395690 0.000000 3 C 2.431379 1.407719 0.000000 4 C 2.797508 2.429714 1.411174 0.000000 5 C 2.421133 2.801231 2.437988 1.399930 0.000000 6 C 1.400173 2.424907 2.812113 2.422957 1.396319 7 H 4.423873 3.220662 2.153591 2.879638 4.189997 8 H 1.089677 2.156134 3.417659 3.887174 3.407558 9 H 2.154554 1.088678 2.167120 3.419065 3.889756 10 C 3.787879 2.508705 1.477701 2.504092 3.789483 11 C 4.296942 3.793813 2.501852 1.499679 2.526917 12 H 3.407765 3.890382 3.424908 2.161511 1.089209 13 H 2.161355 3.410226 3.900658 3.409408 2.157615 14 H 4.822501 4.196141 2.878224 2.172819 3.234669 15 S 5.041288 3.957427 2.761082 3.081870 4.391574 16 O 5.027269 4.015540 3.191027 3.674889 4.758924 17 O 4.957716 4.239122 2.919273 2.402656 3.525814 18 H 4.034604 2.642426 2.164970 3.443119 4.601143 19 H 4.864995 4.620404 3.453427 2.198487 2.687962 6 7 8 9 10 6 C 0.000000 7 H 4.814802 0.000000 8 H 2.160355 5.312463 0.000000 9 H 3.409170 3.450052 2.478510 0.000000 10 C 4.289777 1.098773 4.662895 2.726637 0.000000 11 C 3.805714 2.925191 5.386581 4.666830 2.869297 12 H 2.156569 4.962979 4.305949 4.978833 4.663813 13 H 1.088546 5.882943 2.487647 4.305745 5.378322 14 H 4.439214 2.557510 5.892688 4.970419 2.925200 15 S 5.221061 2.382708 5.987379 4.300629 1.909560 16 O 5.345030 3.469770 5.837790 4.215917 2.626467 17 O 4.673456 3.075822 6.011015 4.936154 2.799892 18 H 4.836502 1.752615 4.717262 2.395671 1.102995 19 H 4.078185 4.020821 5.935777 5.576888 3.966915 11 12 13 14 15 11 C 0.000000 12 H 2.743370 0.000000 13 H 4.682375 2.483250 0.000000 14 H 1.108986 3.459378 5.327927 0.000000 15 S 2.688548 4.992469 6.253952 2.984538 0.000000 16 O 3.662280 5.420085 6.319372 4.232165 1.461522 17 O 1.433773 3.809074 5.590550 2.083244 1.680327 18 H 3.964826 5.562235 5.905382 4.001554 2.578474 19 H 1.111234 2.445990 4.766005 1.804631 3.567673 16 17 18 19 16 O 0.000000 17 O 2.580062 0.000000 18 H 2.900455 3.789262 0.000000 19 H 4.412757 1.995098 5.055022 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 -2.804966 -0.991927 -0.234055 2 6 0 -1.578149 -1.466803 0.232167 3 6 0 -0.519310 -0.573314 0.481586 4 6 0 -0.713812 0.803947 0.243396 5 6 0 -1.944052 1.270971 -0.234309 6 6 0 -2.990793 0.376341 -0.465994 7 1 0 1.001378 -0.699444 2.001308 8 1 0 -3.619313 -1.690170 -0.425611 9 1 0 -1.437269 -2.534382 0.392316 10 6 0 0.779517 -1.062969 0.988426 11 6 0 0.429200 1.741728 0.494646 12 1 0 -2.085468 2.333325 -0.428683 13 1 0 -3.948263 0.741755 -0.832950 14 1 0 0.686430 1.801977 1.571704 15 16 0 2.174902 -0.237104 -0.020172 16 8 0 2.113860 -0.987936 -1.272598 17 8 0 1.581420 1.318574 -0.246322 18 1 0 0.835883 -2.162742 1.051029 19 1 0 0.260135 2.770398 0.109812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9783149 0.7725504 0.6371598 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 343.2705880525 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.001177 -0.007833 0.007692 Ang= -1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.692920078602E-01 A.U. after 18 cycles NFock= 17 Conv=0.49D-08 -V/T= 0.9980 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 0.000541581 0.000098333 -0.000236157 2 6 0.000976940 0.001161475 -0.000853983 3 6 -0.004669421 -0.002228869 -0.000107074 4 6 0.000408493 -0.000787454 0.002371038 5 6 -0.000343901 -0.000392249 0.000005796 6 6 0.000053114 0.000128352 0.000147322 7 1 -0.003133720 -0.001246912 0.006589317 8 1 0.000135492 0.000160844 0.000124281 9 1 0.000188834 0.000231661 0.000142617 10 6 0.012421498 0.019021271 0.000011459 11 6 -0.002783407 -0.000214472 -0.002731010 12 1 0.000062432 -0.000039537 -0.000072922 13 1 0.000186471 -0.000122982 0.000005930 14 1 0.000377619 0.000046820 -0.001480974 15 16 -0.016111657 -0.026063194 -0.000451117 16 8 0.005801259 0.003932164 -0.001953048 17 8 0.002490959 0.004299469 0.006348444 18 1 0.003721776 0.003281878 -0.007774051 19 1 -0.000324363 -0.001266596 -0.000085865 ------------------------------------------------------------------- Cartesian Forces: Max 0.026063194 RMS 0.005571530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014431753 RMS 0.002960236 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.94D-03 DEPred=-7.18D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-01 DXNew= 1.4270D+00 1.6857D+00 Trust test= 1.11D+00 RLast= 5.62D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00721 0.01239 0.01413 0.01640 0.01924 Eigenvalues --- 0.02130 0.02137 0.02143 0.02145 0.02145 Eigenvalues --- 0.02150 0.05172 0.06360 0.06770 0.07195 Eigenvalues --- 0.07845 0.09269 0.11476 0.11692 0.11881 Eigenvalues --- 0.15998 0.15999 0.16000 0.16003 0.17930 Eigenvalues --- 0.20345 0.22000 0.22558 0.22862 0.24608 Eigenvalues --- 0.24964 0.30428 0.31891 0.33008 0.33882 Eigenvalues --- 0.34461 0.34822 0.35099 0.35105 0.35224 Eigenvalues --- 0.35232 0.37212 0.38588 0.40434 0.42073 Eigenvalues --- 0.44831 0.46177 0.46307 0.46490 0.60403 Eigenvalues --- 0.73018 RFO step: Lambda=-3.67452490D-03 EMin= 7.21141582D-03 Quartic linear search produced a step of 0.32770. Iteration 1 RMS(Cart)= 0.04900109 RMS(Int)= 0.00281188 Iteration 2 RMS(Cart)= 0.00272362 RMS(Int)= 0.00100607 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00100606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63747 -0.00042 -0.00009 -0.00217 -0.00221 2.63526 R2 2.64594 -0.00022 0.00074 -0.00099 -0.00007 2.64587 R3 2.05919 -0.00021 0.00046 -0.00066 -0.00020 2.05899 R4 2.66020 -0.00211 0.00161 -0.00617 -0.00468 2.65552 R5 2.05730 -0.00017 -0.00036 -0.00038 -0.00074 2.05656 R6 2.66673 -0.00334 0.00021 -0.00626 -0.00591 2.66082 R7 2.79245 0.00188 0.00275 -0.00001 0.00233 2.79478 R8 2.64548 -0.00021 0.00071 -0.00019 0.00047 2.64595 R9 2.83398 -0.00227 0.00173 0.00286 0.00530 2.83928 R10 2.63866 -0.00051 -0.00023 -0.00079 -0.00089 2.63777 R11 2.05831 -0.00004 0.00014 -0.00010 0.00004 2.05834 R12 2.05705 -0.00021 0.00024 -0.00055 -0.00030 2.05675 R13 2.07638 0.00424 0.00160 0.01048 0.01208 2.08846 R14 3.60855 -0.01443 -0.05990 -0.02121 -0.08115 3.52739 R15 2.08436 -0.00359 -0.00634 0.00216 -0.00418 2.08018 R16 2.09568 -0.00122 -0.00026 -0.00175 -0.00201 2.09367 R17 2.70944 0.00031 0.00040 -0.00196 -0.00176 2.70768 R18 2.09993 -0.00104 0.00240 -0.00252 -0.00013 2.09980 R19 2.76188 -0.00143 -0.02480 0.00408 -0.02072 2.74116 R20 3.17536 0.00417 0.00142 0.01158 0.01268 3.18803 A1 2.09958 0.00002 0.00004 0.00035 0.00042 2.10000 A2 2.09163 -0.00001 0.00048 -0.00017 0.00029 2.09192 A3 2.09194 -0.00001 -0.00053 -0.00016 -0.00070 2.09124 A4 2.09947 -0.00008 0.00021 -0.00262 -0.00268 2.09679 A5 2.09040 0.00030 -0.00001 0.00229 0.00240 2.09280 A6 2.09325 -0.00021 -0.00022 0.00034 0.00026 2.09351 A7 2.07816 0.00035 -0.00042 0.00505 0.00497 2.08313 A8 2.10781 0.00063 0.00315 0.00573 0.00996 2.11777 A9 2.09721 -0.00098 -0.00266 -0.01076 -0.01501 2.08220 A10 2.09938 0.00085 -0.00009 -0.00135 -0.00156 2.09782 A11 2.06800 -0.00297 0.00486 -0.00454 -0.00012 2.06788 A12 2.11571 0.00211 -0.00473 0.00592 0.00172 2.11743 A13 2.09630 -0.00068 0.00051 -0.00181 -0.00143 2.09488 A14 2.09482 0.00030 0.00009 0.00066 0.00081 2.09563 A15 2.09205 0.00038 -0.00060 0.00116 0.00062 2.09267 A16 2.09339 -0.00046 -0.00022 0.00038 0.00026 2.09365 A17 2.09511 0.00017 -0.00008 -0.00082 -0.00096 2.09415 A18 2.09466 0.00029 0.00031 0.00044 0.00070 2.09536 A19 1.96495 -0.00160 -0.00356 -0.00500 -0.00854 1.95640 A20 1.89421 0.00427 -0.00842 -0.00113 -0.01222 1.88200 A21 1.97662 0.00019 0.00407 -0.01273 -0.00778 1.96885 A22 1.76834 0.00595 -0.00017 0.05172 0.05175 1.82008 A23 1.84132 0.00110 -0.00709 -0.00342 -0.01089 1.83043 A24 2.00850 -0.00960 0.01486 -0.02294 -0.00703 2.00147 A25 1.95354 -0.00048 0.00471 -0.00255 0.00304 1.95658 A26 1.91917 0.00146 -0.00718 0.01780 0.00861 1.92778 A27 1.98765 0.00008 -0.00358 0.00253 -0.00104 1.98660 A28 1.90874 -0.00194 0.00064 -0.01413 -0.01365 1.89509 A29 1.89794 0.00032 -0.00031 0.00111 0.00064 1.89858 A30 1.78902 0.00054 0.00583 -0.00580 0.00146 1.79048 A31 1.77207 0.01251 0.00997 0.05297 0.06495 1.83702 A32 1.78585 -0.00437 0.01372 -0.01903 -0.01030 1.77556 A33 1.92361 0.00042 -0.01982 -0.01386 -0.03328 1.89033 A34 2.08005 0.00177 0.00233 0.02075 0.01725 2.09729 D1 0.00715 0.00019 0.00025 -0.00065 -0.00024 0.00692 D2 -3.12219 0.00012 0.00273 -0.00183 0.00117 -3.12102 D3 3.14057 0.00015 -0.00111 0.00290 0.00180 -3.14082 D4 0.01123 0.00008 0.00137 0.00172 0.00320 0.01443 D5 0.00339 0.00006 -0.00241 0.00203 -0.00045 0.00294 D6 3.13785 -0.00012 -0.00266 0.00249 -0.00030 3.13755 D7 -3.13002 0.00010 -0.00105 -0.00153 -0.00249 -3.13251 D8 0.00444 -0.00008 -0.00130 -0.00106 -0.00234 0.00210 D9 -0.00876 -0.00028 0.00318 -0.00122 0.00193 -0.00683 D10 3.13061 0.00057 0.00942 0.00805 0.01807 -3.13450 D11 3.12056 -0.00020 0.00070 -0.00002 0.00054 3.12110 D12 -0.02325 0.00064 0.00693 0.00924 0.01668 -0.00657 D13 -0.00005 0.00011 -0.00449 0.00171 -0.00298 -0.00303 D14 -3.12638 0.00068 -0.00683 -0.00065 -0.00726 -3.13364 D15 -3.13944 -0.00073 -0.01076 -0.00752 -0.01882 3.12492 D16 0.01742 -0.00016 -0.01309 -0.00988 -0.02310 -0.00569 D17 -1.99804 0.00290 -0.02420 0.00934 -0.01528 -2.01332 D18 2.34223 -0.00588 -0.01702 -0.04958 -0.06591 2.27632 D19 0.08913 0.00331 -0.03313 -0.00797 -0.04093 0.04820 D20 1.14131 0.00375 -0.01787 0.01873 0.00088 1.14219 D21 -0.80160 -0.00503 -0.01069 -0.04019 -0.04975 -0.85136 D22 -3.05470 0.00416 -0.02680 0.00141 -0.02477 -3.07947 D23 0.01053 0.00013 0.00238 -0.00034 0.00233 0.01286 D24 -3.12805 0.00020 0.00436 -0.00287 0.00168 -3.12637 D25 3.13644 -0.00049 0.00491 0.00198 0.00672 -3.14003 D26 -0.00215 -0.00042 0.00688 -0.00054 0.00607 0.00393 D27 -1.16612 -0.00034 -0.00100 -0.00571 -0.00724 -1.17337 D28 0.95912 -0.00211 -0.00196 -0.01299 -0.01656 0.94256 D29 2.95535 -0.00044 -0.00160 -0.00713 -0.00973 2.94563 D30 1.99088 0.00025 -0.00342 -0.00802 -0.01155 1.97933 D31 -2.16706 -0.00152 -0.00438 -0.01531 -0.02086 -2.18793 D32 -0.17083 0.00014 -0.00402 -0.00944 -0.01403 -0.18486 D33 -0.01221 -0.00021 0.00109 -0.00153 -0.00060 -0.01281 D34 3.13651 -0.00003 0.00134 -0.00198 -0.00075 3.13577 D35 3.12638 -0.00028 -0.00088 0.00099 0.00005 3.12642 D36 -0.00808 -0.00010 -0.00064 0.00054 -0.00010 -0.00818 D37 -1.32735 0.00200 0.05158 0.09839 0.14951 -1.17785 D38 0.66101 0.00517 0.03767 0.09488 0.13167 0.79268 D39 2.88421 -0.00087 0.05933 0.07909 0.13871 3.02292 D40 -1.41060 0.00230 0.04542 0.07558 0.12087 -1.28974 D41 0.90781 -0.00169 0.06162 0.06195 0.12350 1.03131 D42 2.89618 0.00148 0.04771 0.05844 0.10566 3.00184 D43 -0.98514 0.00236 0.04052 0.08747 0.12718 -0.85796 D44 1.16657 0.00144 0.04210 0.08660 0.12750 1.29407 D45 -3.10485 0.00126 0.04484 0.07919 0.12338 -2.98148 D46 0.19640 -0.00522 -0.04668 -0.11799 -0.16562 0.03078 D47 2.07031 0.00695 -0.03531 -0.07209 -0.10930 1.96101 Item Value Threshold Converged? Maximum Force 0.014432 0.000450 NO RMS Force 0.002960 0.000300 NO Maximum Displacement 0.324470 0.001800 NO RMS Displacement 0.048851 0.001200 NO Predicted change in Energy=-2.928820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.257266 -1.301337 0.344492 2 6 0 -1.964256 -1.716930 0.660864 3 6 0 -0.917437 -0.781400 0.721354 4 6 0 -1.186669 0.574098 0.451659 5 6 0 -2.485070 0.982371 0.123084 6 6 0 -3.520616 0.047540 0.076990 7 1 0 0.815543 -0.760479 1.999831 8 1 0 -4.065664 -2.030473 0.299557 9 1 0 -1.763424 -2.769891 0.848756 10 6 0 0.465243 -1.194121 1.045561 11 6 0 -0.050920 1.555890 0.511741 12 1 0 -2.688262 2.029172 -0.099048 13 1 0 -4.531105 0.365302 -0.173054 14 1 0 0.337354 1.681692 1.541746 15 16 0 1.598757 -0.454593 -0.239934 16 8 0 1.265847 -1.133172 -1.478006 17 8 0 1.025021 1.129164 -0.332823 18 1 0 0.566228 -2.282502 1.175786 19 1 0 -0.300561 2.556815 0.098799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394520 0.000000 3 C 2.426347 1.405242 0.000000 4 C 2.795732 2.428419 1.408047 0.000000 5 C 2.420874 2.801193 2.434398 1.400177 0.000000 6 C 1.400135 2.424154 2.806936 2.421767 1.395848 7 H 4.429498 3.230312 2.153639 2.861256 4.177769 8 H 1.089571 2.155172 3.413126 3.885298 3.406853 9 H 2.154646 1.088284 2.164722 3.416518 3.889324 10 C 3.789469 2.514714 1.478936 2.491613 3.780534 11 C 4.297950 3.794001 2.501543 1.502481 2.530823 12 H 3.407753 3.890364 3.421724 2.162244 1.089229 13 H 2.160602 3.408786 3.895316 3.408683 2.157483 14 H 4.822155 4.198094 2.883465 2.176626 3.235388 15 S 4.963819 3.885871 2.713321 3.048788 4.344456 16 O 4.879379 3.917793 3.118919 3.557136 4.594387 17 O 4.970320 4.245402 2.921419 2.411448 3.542618 18 H 4.033961 2.643551 2.158953 3.428873 4.591078 19 H 4.867012 4.620464 3.451346 2.200196 2.692868 6 7 8 9 10 6 C 0.000000 7 H 4.811704 0.000000 8 H 2.159803 5.322593 0.000000 9 H 3.408997 3.466090 2.479651 0.000000 10 C 4.285665 1.105164 4.667454 2.736556 0.000000 11 C 3.808270 2.886302 5.387503 4.664614 2.848500 12 H 2.156541 4.946119 4.305443 4.978419 4.652348 13 H 1.088385 5.880090 2.485907 4.305065 5.374041 14 H 4.438457 2.530357 5.891500 4.970925 2.921106 15 S 5.153695 2.392392 5.904245 4.224939 1.866615 16 O 5.169364 3.526617 5.691211 4.155617 2.648220 17 O 4.690488 3.009303 6.024805 4.937021 2.758794 18 H 4.831019 1.748646 4.720775 2.402451 1.100786 19 H 4.082364 3.982970 5.937972 5.574602 3.943645 11 12 13 14 15 11 C 0.000000 12 H 2.748205 0.000000 13 H 4.685990 2.483951 0.000000 14 H 1.107923 3.459378 5.326849 0.000000 15 S 2.707119 4.956558 6.184813 3.054381 0.000000 16 O 3.595000 5.247563 6.128049 4.231367 1.450558 17 O 1.432841 3.827941 5.610664 2.071759 1.687035 18 H 3.943993 5.550445 5.900257 3.987624 2.532120 19 H 1.111167 2.453296 4.772225 1.804127 3.576413 16 17 18 19 16 O 0.000000 17 O 2.547077 0.000000 18 H 2.975406 3.758438 0.000000 19 H 4.307662 1.995408 5.032913 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 -2.782207 -0.975202 -0.218901 2 6 0 -1.565897 -1.449308 0.271507 3 6 0 -0.507039 -0.557712 0.513546 4 6 0 -0.685062 0.813612 0.248264 5 6 0 -1.905152 1.280920 -0.255223 6 6 0 -2.954975 0.389221 -0.481350 7 1 0 1.017098 -0.636895 2.033052 8 1 0 -3.600401 -1.670447 -0.404258 9 1 0 -1.432619 -2.513701 0.454994 10 6 0 0.796835 -1.032691 1.024975 11 6 0 0.463391 1.747910 0.504376 12 1 0 -2.035908 2.340097 -0.473095 13 1 0 -3.905357 0.752787 -0.867584 14 1 0 0.699039 1.832831 1.583614 15 16 0 2.133783 -0.307151 -0.056882 16 8 0 1.964048 -0.941312 -1.350385 17 8 0 1.636725 1.299878 -0.185253 18 1 0 0.838714 -2.127093 1.135693 19 1 0 0.313361 2.767801 0.089640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9562393 0.7896929 0.6551771 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 344.3387759099 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000015 -0.004651 0.006254 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.729301137677E-01 A.U. after 17 cycles NFock= 16 Conv=0.22D-08 -V/T= 0.9979 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 -0.000878578 0.000069777 -0.000173250 2 6 0.001085013 -0.000276838 -0.000429891 3 6 -0.004141436 -0.002005980 0.000288531 4 6 0.000300714 0.003259093 0.001991131 5 6 0.000037124 0.000230973 0.000227510 6 6 -0.000304516 0.000024971 0.000037313 7 1 -0.002131562 -0.000946379 0.003187489 8 1 0.000055438 0.000054612 0.000009453 9 1 0.000052465 -0.000030430 0.000188065 10 6 0.006666468 0.011837967 0.003401577 11 6 -0.003033349 -0.000742783 -0.003753990 12 1 0.000120725 -0.000034858 -0.000068166 13 1 0.000079191 -0.000020614 -0.000074491 14 1 -0.000069566 -0.000161178 -0.000645709 15 16 -0.004932264 -0.009599120 0.002645827 16 8 0.001599465 -0.003938429 -0.007677675 17 8 0.002634075 0.003062242 0.006901571 18 1 0.003387459 0.000540619 -0.006109050 19 1 -0.000526867 -0.001323646 0.000053755 ------------------------------------------------------------------- Cartesian Forces: Max 0.011837967 RMS 0.003217433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008028334 RMS 0.002033442 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.64D-03 DEPred=-2.93D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-01 DXNew= 2.4000D+00 1.3947D+00 Trust test= 1.24D+00 RLast= 4.65D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00656 0.01206 0.01409 0.01647 0.01835 Eigenvalues --- 0.02130 0.02137 0.02143 0.02145 0.02145 Eigenvalues --- 0.02150 0.05164 0.06327 0.06666 0.07115 Eigenvalues --- 0.07942 0.09199 0.11612 0.11886 0.12459 Eigenvalues --- 0.15997 0.16000 0.16000 0.16003 0.17641 Eigenvalues --- 0.20423 0.22000 0.22156 0.22664 0.23372 Eigenvalues --- 0.24632 0.29568 0.31224 0.32869 0.33888 Eigenvalues --- 0.34501 0.34550 0.35099 0.35106 0.35224 Eigenvalues --- 0.35231 0.36278 0.37288 0.40459 0.42096 Eigenvalues --- 0.44744 0.46205 0.46330 0.46514 0.53514 Eigenvalues --- 0.76212 RFO step: Lambda=-1.78945359D-03 EMin= 6.55898662D-03 Quartic linear search produced a step of 0.77011. Iteration 1 RMS(Cart)= 0.04341738 RMS(Int)= 0.00297167 Iteration 2 RMS(Cart)= 0.00263730 RMS(Int)= 0.00163172 Iteration 3 RMS(Cart)= 0.00000647 RMS(Int)= 0.00163172 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00163172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63526 0.00110 -0.00170 0.00406 0.00253 2.63779 R2 2.64587 0.00048 -0.00006 0.00141 0.00172 2.64759 R3 2.05899 -0.00008 -0.00016 0.00003 -0.00013 2.05887 R4 2.65552 -0.00032 -0.00361 0.00185 -0.00195 2.65358 R5 2.05656 0.00007 -0.00057 0.00068 0.00011 2.05667 R6 2.66082 -0.00011 -0.00455 0.00640 0.00251 2.66333 R7 2.79478 0.00362 0.00180 0.01307 0.01516 2.80995 R8 2.64595 -0.00017 0.00036 -0.00017 0.00002 2.64597 R9 2.83928 -0.00279 0.00408 -0.00595 -0.00117 2.83810 R10 2.63777 0.00039 -0.00069 0.00187 0.00138 2.63915 R11 2.05834 -0.00004 0.00003 -0.00015 -0.00012 2.05823 R12 2.05675 -0.00006 -0.00023 0.00013 -0.00011 2.05664 R13 2.08846 0.00171 0.00930 -0.00121 0.00809 2.09654 R14 3.52739 -0.00546 -0.06250 0.01536 -0.04714 3.48025 R15 2.08018 -0.00095 -0.00322 0.00681 0.00360 2.08378 R16 2.09367 -0.00064 -0.00155 0.00019 -0.00136 2.09231 R17 2.70768 0.00088 -0.00136 0.00268 0.00064 2.70832 R18 2.09980 -0.00109 -0.00010 -0.00297 -0.00307 2.09674 R19 2.74116 0.00803 -0.01595 0.01932 0.00336 2.74452 R20 3.18803 0.00354 0.00976 0.00770 0.01633 3.20436 A1 2.10000 0.00004 0.00033 0.00019 0.00068 2.10068 A2 2.09192 -0.00002 0.00022 -0.00005 0.00009 2.09201 A3 2.09124 -0.00002 -0.00054 -0.00015 -0.00078 2.09046 A4 2.09679 -0.00039 -0.00206 -0.00199 -0.00444 2.09235 A5 2.09280 0.00027 0.00185 0.00033 0.00238 2.09518 A6 2.09351 0.00012 0.00020 0.00168 0.00208 2.09559 A7 2.08313 0.00018 0.00383 0.00128 0.00537 2.08850 A8 2.11777 0.00120 0.00767 0.00366 0.01300 2.13077 A9 2.08220 -0.00139 -0.01156 -0.00504 -0.01882 2.06339 A10 2.09782 0.00056 -0.00120 -0.00079 -0.00186 2.09596 A11 2.06788 -0.00228 -0.00009 -0.00083 -0.00261 2.06527 A12 2.11743 0.00172 0.00133 0.00162 0.00449 2.12192 A13 2.09488 -0.00039 -0.00110 -0.00025 -0.00171 2.09316 A14 2.09563 0.00009 0.00062 -0.00070 0.00011 2.09574 A15 2.09267 0.00029 0.00048 0.00094 0.00160 2.09427 A16 2.09365 0.00001 0.00020 0.00156 0.00195 2.09560 A17 2.09415 0.00001 -0.00074 -0.00054 -0.00137 2.09278 A18 2.09536 -0.00002 0.00054 -0.00103 -0.00059 2.09477 A19 1.95640 -0.00172 -0.00658 -0.00070 -0.00763 1.94877 A20 1.88200 0.00371 -0.00941 0.00770 -0.00566 1.87634 A21 1.96885 0.00092 -0.00599 0.00577 0.00078 1.96962 A22 1.82008 0.00356 0.03985 0.01840 0.05906 1.87914 A23 1.83043 0.00120 -0.00839 0.00580 -0.00251 1.82792 A24 2.00147 -0.00772 -0.00541 -0.03629 -0.04041 1.96106 A25 1.95658 -0.00090 0.00234 -0.01088 -0.00788 1.94870 A26 1.92778 0.00218 0.00663 0.02395 0.02664 1.95442 A27 1.98660 -0.00066 -0.00080 -0.00665 -0.00643 1.98017 A28 1.89509 -0.00161 -0.01052 -0.00700 -0.01704 1.87805 A29 1.89858 0.00054 0.00049 0.00086 0.00101 1.89959 A30 1.79048 0.00050 0.00113 0.00060 0.00382 1.79430 A31 1.83702 0.00609 0.05002 0.00951 0.06106 1.89808 A32 1.77556 -0.00494 -0.00793 -0.02034 -0.03669 1.73887 A33 1.89033 0.00259 -0.02563 0.02404 0.00031 1.89063 A34 2.09729 0.00226 0.01328 0.01940 0.02234 2.11963 D1 0.00692 0.00017 -0.00018 0.00265 0.00266 0.00958 D2 -3.12102 0.00011 0.00090 0.00024 0.00148 -3.11954 D3 -3.14082 0.00006 0.00138 -0.00117 0.00021 -3.14061 D4 0.01443 0.00000 0.00246 -0.00358 -0.00097 0.01346 D5 0.00294 -0.00003 -0.00035 -0.00168 -0.00212 0.00082 D6 3.13755 -0.00017 -0.00023 -0.00349 -0.00387 3.13368 D7 -3.13251 0.00009 -0.00192 0.00214 0.00032 -3.13219 D8 0.00210 -0.00005 -0.00180 0.00033 -0.00143 0.00068 D9 -0.00683 -0.00016 0.00149 -0.00282 -0.00136 -0.00819 D10 -3.13450 0.00044 0.01392 0.00561 0.02033 -3.11417 D11 3.12110 -0.00009 0.00042 -0.00042 -0.00017 3.12092 D12 -0.00657 0.00050 0.01285 0.00801 0.02151 0.01494 D13 -0.00303 -0.00001 -0.00230 0.00204 -0.00049 -0.00352 D14 -3.13364 0.00046 -0.00559 0.00166 -0.00380 -3.13744 D15 3.12492 -0.00057 -0.01450 -0.00615 -0.02110 3.10383 D16 -0.00569 -0.00009 -0.01779 -0.00653 -0.02440 -0.03009 D17 -2.01332 0.00163 -0.01177 0.01259 0.00014 -2.01318 D18 2.27632 -0.00393 -0.05076 -0.01375 -0.06372 2.21260 D19 0.04820 0.00260 -0.03152 0.02350 -0.00781 0.04039 D20 1.14219 0.00221 0.00068 0.02096 0.02134 1.16353 D21 -0.85136 -0.00335 -0.03832 -0.00537 -0.04252 -0.89388 D22 -3.07947 0.00318 -0.01908 0.03188 0.01339 -3.06608 D23 0.01286 0.00016 0.00180 -0.00109 0.00104 0.01390 D24 -3.12637 0.00022 0.00130 0.00133 0.00281 -3.12356 D25 -3.14003 -0.00036 0.00518 -0.00071 0.00441 -3.13562 D26 0.00393 -0.00030 0.00468 0.00170 0.00618 0.01011 D27 -1.17337 -0.00076 -0.00558 -0.02734 -0.03297 -1.20634 D28 0.94256 -0.00191 -0.01275 -0.02692 -0.04159 0.90096 D29 2.94563 -0.00025 -0.00749 -0.01449 -0.02308 2.92255 D30 1.97933 -0.00028 -0.00889 -0.02771 -0.03629 1.94305 D31 -2.18793 -0.00142 -0.01607 -0.02729 -0.04491 -2.23283 D32 -0.18486 0.00024 -0.01081 -0.01486 -0.02639 -0.21125 D33 -0.01281 -0.00014 -0.00046 0.00088 0.00024 -0.01257 D34 3.13577 0.00000 -0.00058 0.00269 0.00200 3.13777 D35 3.12642 -0.00020 0.00004 -0.00153 -0.00153 3.12489 D36 -0.00818 -0.00006 -0.00008 0.00028 0.00022 -0.00796 D37 -1.17785 0.00000 0.11514 0.01599 0.13086 -1.04698 D38 0.79268 0.00301 0.10140 0.03766 0.13653 0.92921 D39 3.02292 -0.00160 0.10682 0.00374 0.11127 3.13420 D40 -1.28974 0.00141 0.09308 0.02541 0.11694 -1.17280 D41 1.03131 -0.00150 0.09511 0.00298 0.09907 1.13039 D42 3.00184 0.00151 0.08137 0.02465 0.10474 3.10658 D43 -0.85796 0.00133 0.09794 0.06654 0.16554 -0.69242 D44 1.29407 0.00055 0.09819 0.06380 0.16130 1.45538 D45 -2.98148 0.00074 0.09501 0.06222 0.15739 -2.82409 D46 0.03078 -0.00345 -0.12754 -0.07141 -0.19818 -0.16740 D47 1.96101 0.00207 -0.08417 -0.06131 -0.14644 1.81457 Item Value Threshold Converged? Maximum Force 0.008028 0.000450 NO RMS Force 0.002033 0.000300 NO Maximum Displacement 0.245281 0.001800 NO RMS Displacement 0.043580 0.001200 NO Predicted change in Energy=-2.038259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.251367 -1.305624 0.342245 2 6 0 -1.960932 -1.721277 0.674551 3 6 0 -0.918339 -0.782809 0.738482 4 6 0 -1.181747 0.572676 0.456316 5 6 0 -2.476179 0.978951 0.110045 6 6 0 -3.510716 0.042086 0.060562 7 1 0 0.822941 -0.737331 2.013392 8 1 0 -4.060245 -2.033890 0.293632 9 1 0 -1.761089 -2.772679 0.872307 10 6 0 0.480447 -1.176492 1.053860 11 6 0 -0.043589 1.549916 0.528313 12 1 0 -2.676028 2.023652 -0.124358 13 1 0 -4.518137 0.356845 -0.204931 14 1 0 0.301105 1.699581 1.569795 15 16 0 1.558294 -0.509659 -0.282300 16 8 0 1.136050 -1.078305 -1.550228 17 8 0 1.084018 1.117879 -0.243604 18 1 0 0.599749 -2.264816 1.185159 19 1 0 -0.281492 2.538441 0.084118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395857 0.000000 3 C 2.423502 1.404212 0.000000 4 C 2.797204 2.432484 1.409376 0.000000 5 C 2.423657 2.806310 2.434255 1.400185 0.000000 6 C 1.401046 2.426574 2.803649 2.421207 1.396578 7 H 4.440233 3.242005 2.158592 2.856463 4.177625 8 H 1.089504 2.156372 3.410964 3.886696 3.408839 9 H 2.157347 1.088343 2.165114 3.420539 3.894499 10 C 3.801251 2.530020 1.486960 2.485867 3.778672 11 C 4.298670 3.794508 2.500192 1.501860 2.533465 12 H 3.410690 3.895396 3.422015 2.162265 1.089167 13 H 2.160534 3.410480 3.891964 3.408127 2.157734 14 H 4.812296 4.197683 2.887972 2.169931 3.219237 15 S 4.914922 3.842985 2.692641 3.037240 4.318202 16 O 4.783572 3.867086 3.089664 3.481974 4.476272 17 O 5.001214 4.263277 2.930279 2.433275 3.580415 18 H 4.057295 2.667066 2.168053 3.428746 4.597741 19 H 4.864527 4.616744 3.444483 2.193906 2.692459 6 7 8 9 10 6 C 0.000000 7 H 4.816806 0.000000 8 H 2.160089 5.337054 0.000000 9 H 3.412188 3.481655 2.483303 0.000000 10 C 4.289633 1.109444 4.683051 2.757763 0.000000 11 C 3.809634 2.861439 5.388160 4.664007 2.825617 12 H 2.158124 4.943257 4.307484 4.983497 4.646768 13 H 1.088327 5.886025 2.484722 4.307630 5.377873 14 H 4.422109 2.531331 5.881222 4.973956 2.927481 15 S 5.110463 2.421318 5.850040 4.180033 1.841669 16 O 5.044041 3.593562 5.595932 4.139202 2.687142 17 O 4.728787 2.933257 6.056873 4.947356 2.704043 18 H 4.845868 1.751854 4.750125 2.435027 1.102688 19 H 4.081694 3.958858 5.935410 5.569420 3.914291 11 12 13 14 15 11 C 0.000000 12 H 2.753205 0.000000 13 H 4.688565 2.485579 0.000000 14 H 1.107203 3.440711 5.308265 0.000000 15 S 2.732210 4.936810 6.138390 3.145079 0.000000 16 O 3.552383 5.117341 5.986594 4.260085 1.452339 17 O 1.433181 3.869443 5.653743 2.059064 1.695675 18 H 3.923966 5.553062 5.915928 3.994193 2.480488 19 H 1.109545 2.458104 4.774104 1.802870 3.579104 16 17 18 19 16 O 0.000000 17 O 2.556012 0.000000 18 H 3.029483 3.703850 0.000000 19 H 4.214423 1.997502 5.006012 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 -2.771878 -0.964053 -0.198338 2 6 0 -1.562625 -1.435890 0.314979 3 6 0 -0.504097 -0.542375 0.545112 4 6 0 -0.668108 0.825096 0.246010 5 6 0 -1.879620 1.287839 -0.281838 6 6 0 -2.932261 0.395478 -0.496472 7 1 0 1.029668 -0.579696 2.063563 8 1 0 -3.593272 -1.657450 -0.375909 9 1 0 -1.436703 -2.496238 0.525445 10 6 0 0.815614 -0.996662 1.057985 11 6 0 0.485219 1.753287 0.498763 12 1 0 -2.000392 2.341778 -0.528640 13 1 0 -3.875798 0.754154 -0.903345 14 1 0 0.677674 1.880290 1.581689 15 16 0 2.105320 -0.365109 -0.095073 16 8 0 1.852907 -0.905707 -1.419206 17 8 0 1.696378 1.280490 -0.104201 18 1 0 0.870301 -2.090013 1.190328 19 1 0 0.355642 2.754327 0.038091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9336462 0.7973175 0.6663783 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 344.6567968133 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.001475 -0.003754 0.004920 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.751874961462E-01 A.U. after 18 cycles NFock= 17 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 -0.000397727 0.000942138 -0.000254280 2 6 0.001464238 0.000703092 0.000061226 3 6 -0.000309778 -0.001459665 0.000291415 4 6 0.000379485 0.001151326 0.001126528 5 6 0.000516318 -0.000261402 0.000530739 6 6 0.000150255 -0.000948081 0.000286070 7 1 -0.000889879 -0.000403702 -0.000941606 8 1 0.000127315 0.000053907 0.000042651 9 1 -0.000056933 0.000216231 0.000129959 10 6 -0.001617571 0.002785766 0.002569344 11 6 -0.002097131 -0.000562610 -0.003268264 12 1 0.000001641 -0.000072625 -0.000028858 13 1 0.000036847 0.000027660 -0.000039716 14 1 0.000182267 -0.000010610 0.000296294 15 16 0.000150442 0.002375793 0.001036985 16 8 -0.001158561 -0.004055556 -0.002662578 17 8 0.002584335 -0.000243016 0.004689074 18 1 0.001207201 0.000261110 -0.003451705 19 1 -0.000272765 -0.000499759 -0.000413278 ------------------------------------------------------------------- Cartesian Forces: Max 0.004689074 RMS 0.001445737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004249233 RMS 0.000904420 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -2.26D-03 DEPred=-2.04D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-01 DXNew= 2.4000D+00 1.5086D+00 Trust test= 1.11D+00 RLast= 5.03D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00611 0.01213 0.01408 0.01653 0.01776 Eigenvalues --- 0.02130 0.02138 0.02143 0.02145 0.02145 Eigenvalues --- 0.02150 0.05007 0.06364 0.06714 0.07097 Eigenvalues --- 0.08029 0.09221 0.11603 0.11879 0.12207 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.19138 Eigenvalues --- 0.19705 0.21633 0.22000 0.22621 0.23627 Eigenvalues --- 0.24622 0.29187 0.30880 0.32935 0.33887 Eigenvalues --- 0.34493 0.34728 0.35099 0.35109 0.35224 Eigenvalues --- 0.35232 0.36588 0.37429 0.40403 0.42139 Eigenvalues --- 0.44514 0.46239 0.46329 0.46700 0.51558 Eigenvalues --- 0.75351 RFO step: Lambda=-6.90939286D-04 EMin= 6.10621989D-03 Quartic linear search produced a step of 0.31869. Iteration 1 RMS(Cart)= 0.02315011 RMS(Int)= 0.00105148 Iteration 2 RMS(Cart)= 0.00093732 RMS(Int)= 0.00069253 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00069253 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63779 0.00012 0.00081 -0.00063 0.00027 2.63806 R2 2.64759 -0.00093 0.00055 -0.00348 -0.00276 2.64483 R3 2.05887 -0.00013 -0.00004 -0.00046 -0.00050 2.05836 R4 2.65358 -0.00167 -0.00062 -0.00490 -0.00560 2.64798 R5 2.05667 -0.00020 0.00004 -0.00077 -0.00074 2.05593 R6 2.66333 -0.00047 0.00080 0.00033 0.00135 2.66468 R7 2.80995 -0.00167 0.00483 -0.00766 -0.00248 2.80746 R8 2.64597 -0.00073 0.00000 -0.00153 -0.00163 2.64434 R9 2.83810 -0.00121 -0.00037 -0.00121 -0.00155 2.83656 R10 2.63915 0.00001 0.00044 -0.00036 0.00016 2.63931 R11 2.05823 -0.00006 -0.00004 -0.00018 -0.00022 2.05801 R12 2.05664 -0.00002 -0.00003 -0.00001 -0.00004 2.05660 R13 2.09654 -0.00125 0.00258 -0.00465 -0.00207 2.09447 R14 3.48025 -0.00135 -0.01502 0.00626 -0.00858 3.47167 R15 2.08378 -0.00054 0.00115 0.00116 0.00231 2.08609 R16 2.09231 0.00033 -0.00043 0.00147 0.00103 2.09334 R17 2.70832 0.00011 0.00020 -0.00005 -0.00032 2.70800 R18 2.09674 -0.00022 -0.00098 -0.00030 -0.00128 2.09546 R19 2.74452 0.00425 0.00107 0.00560 0.00667 2.75120 R20 3.20436 -0.00041 0.00520 -0.00352 0.00122 3.20558 A1 2.10068 -0.00004 0.00022 -0.00076 -0.00045 2.10023 A2 2.09201 -0.00003 0.00003 -0.00006 -0.00007 2.09194 A3 2.09046 0.00007 -0.00025 0.00083 0.00053 2.09099 A4 2.09235 -0.00012 -0.00142 0.00088 -0.00070 2.09165 A5 2.09518 0.00007 0.00076 -0.00034 0.00049 2.09567 A6 2.09559 0.00005 0.00066 -0.00049 0.00025 2.09584 A7 2.08850 0.00045 0.00171 0.00149 0.00324 2.09174 A8 2.13077 0.00027 0.00414 -0.00525 -0.00041 2.13035 A9 2.06339 -0.00072 -0.00600 0.00373 -0.00308 2.06030 A10 2.09596 -0.00017 -0.00059 -0.00305 -0.00346 2.09250 A11 2.06527 -0.00040 -0.00083 0.00803 0.00613 2.07140 A12 2.12192 0.00057 0.00143 -0.00495 -0.00265 2.11928 A13 2.09316 -0.00008 -0.00055 0.00175 0.00099 2.09416 A14 2.09574 0.00006 0.00003 -0.00054 -0.00041 2.09533 A15 2.09427 0.00002 0.00051 -0.00120 -0.00059 2.09369 A16 2.09560 -0.00003 0.00062 -0.00032 0.00037 2.09597 A17 2.09278 0.00006 -0.00044 0.00044 -0.00003 2.09275 A18 2.09477 -0.00003 -0.00019 -0.00013 -0.00035 2.09442 A19 1.94877 -0.00098 -0.00243 0.00001 -0.00269 1.94608 A20 1.87634 0.00196 -0.00180 0.00492 0.00199 1.87833 A21 1.96962 0.00062 0.00025 -0.00227 -0.00182 1.96781 A22 1.87914 0.00031 0.01882 0.00085 0.01989 1.89903 A23 1.82792 0.00118 -0.00080 0.00981 0.00922 1.83714 A24 1.96106 -0.00322 -0.01288 -0.01342 -0.02590 1.93516 A25 1.94870 -0.00050 -0.00251 -0.00550 -0.00762 1.94109 A26 1.95442 0.00102 0.00849 0.01619 0.02238 1.97680 A27 1.98017 -0.00025 -0.00205 -0.00291 -0.00439 1.97578 A28 1.87805 -0.00079 -0.00543 -0.00755 -0.01247 1.86557 A29 1.89959 0.00039 0.00032 0.00119 0.00130 1.90088 A30 1.79430 0.00016 0.00122 -0.00149 0.00073 1.79503 A31 1.89808 -0.00170 0.01946 -0.01271 0.00724 1.90532 A32 1.73887 -0.00147 -0.01169 -0.00010 -0.01484 1.72403 A33 1.89063 0.00263 0.00010 0.02178 0.02259 1.91322 A34 2.11963 0.00034 0.00712 0.00610 0.00863 2.12826 D1 0.00958 0.00007 0.00085 0.00056 0.00147 0.01105 D2 -3.11954 -0.00005 0.00047 -0.00375 -0.00318 -3.12272 D3 -3.14061 0.00007 0.00007 0.00193 0.00200 -3.13861 D4 0.01346 -0.00006 -0.00031 -0.00238 -0.00265 0.01080 D5 0.00082 0.00001 -0.00068 -0.00031 -0.00101 -0.00020 D6 3.13368 -0.00006 -0.00123 -0.00035 -0.00164 3.13204 D7 -3.13219 0.00002 0.00010 -0.00167 -0.00154 -3.13372 D8 0.00068 -0.00005 -0.00045 -0.00172 -0.00216 -0.00149 D9 -0.00819 -0.00009 -0.00043 -0.00057 -0.00102 -0.00921 D10 -3.11417 0.00004 0.00648 0.00017 0.00687 -3.10731 D11 3.12092 0.00003 -0.00006 0.00374 0.00364 3.12456 D12 0.01494 0.00016 0.00686 0.00448 0.01152 0.02647 D13 -0.00352 0.00003 -0.00016 0.00034 0.00011 -0.00341 D14 -3.13744 0.00028 -0.00121 -0.00391 -0.00503 3.14072 D15 3.10383 -0.00008 -0.00672 -0.00055 -0.00742 3.09641 D16 -0.03009 0.00017 -0.00778 -0.00480 -0.01255 -0.04264 D17 -2.01318 0.00027 0.00004 0.02014 0.02001 -1.99318 D18 2.21260 -0.00075 -0.02031 0.01607 -0.00394 2.20865 D19 0.04039 0.00152 -0.00249 0.03113 0.02870 0.06909 D20 1.16353 0.00038 0.00680 0.02091 0.02763 1.19116 D21 -0.89388 -0.00064 -0.01355 0.01684 0.00368 -0.89019 D22 -3.06608 0.00163 0.00427 0.03191 0.03633 -3.02975 D23 0.01390 0.00005 0.00033 -0.00009 0.00036 0.01426 D24 -3.12356 0.00009 0.00090 -0.00039 0.00059 -3.12297 D25 -3.13562 -0.00021 0.00140 0.00436 0.00568 -3.12994 D26 0.01011 -0.00017 0.00197 0.00406 0.00591 0.01602 D27 -1.20634 -0.00039 -0.01051 -0.03107 -0.04146 -1.24780 D28 0.90096 -0.00105 -0.01326 -0.03330 -0.04731 0.85366 D29 2.92255 -0.00033 -0.00736 -0.02614 -0.03400 2.88855 D30 1.94305 -0.00013 -0.01156 -0.03540 -0.04668 1.89636 D31 -2.23283 -0.00079 -0.01431 -0.03762 -0.05252 -2.28536 D32 -0.21125 -0.00007 -0.00841 -0.03046 -0.03921 -0.25047 D33 -0.01257 -0.00007 0.00008 0.00006 0.00007 -0.01250 D34 3.13777 0.00000 0.00064 0.00010 0.00069 3.13846 D35 3.12489 -0.00011 -0.00049 0.00036 -0.00016 3.12473 D36 -0.00796 -0.00004 0.00007 0.00040 0.00046 -0.00750 D37 -1.04698 -0.00114 0.04170 -0.01170 0.02987 -1.01712 D38 0.92921 0.00056 0.04351 0.00816 0.05063 0.97984 D39 3.13420 -0.00123 0.03546 -0.01491 0.02074 -3.12825 D40 -1.17280 0.00047 0.03727 0.00494 0.04150 -1.13130 D41 1.13039 -0.00110 0.03157 -0.02002 0.01206 1.14245 D42 3.10658 0.00060 0.03338 -0.00017 0.03282 3.13940 D43 -0.69242 0.00090 0.05276 0.06382 0.11721 -0.57521 D44 1.45538 0.00039 0.05141 0.06211 0.11325 1.56863 D45 -2.82409 0.00058 0.05016 0.05977 0.11011 -2.71397 D46 -0.16740 -0.00043 -0.06316 -0.04665 -0.10929 -0.27669 D47 1.81457 -0.00208 -0.04667 -0.05354 -0.10048 1.71409 Item Value Threshold Converged? Maximum Force 0.004249 0.000450 NO RMS Force 0.000904 0.000300 NO Maximum Displacement 0.124502 0.001800 NO RMS Displacement 0.023156 0.001200 NO Predicted change in Energy=-5.311570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.249303 -1.305554 0.348361 2 6 0 -1.959032 -1.721063 0.682075 3 6 0 -0.918489 -0.784482 0.741980 4 6 0 -1.177264 0.571422 0.454032 5 6 0 -2.470799 0.975808 0.105683 6 6 0 -3.506357 0.039740 0.060357 7 1 0 0.817749 -0.756565 2.017657 8 1 0 -4.058911 -2.032911 0.304441 9 1 0 -1.760463 -2.770735 0.887994 10 6 0 0.480454 -1.178560 1.049884 11 6 0 -0.043619 1.552553 0.527235 12 1 0 -2.670021 2.019277 -0.134139 13 1 0 -4.513079 0.354495 -0.207691 14 1 0 0.261801 1.734691 1.576356 15 16 0 1.551499 -0.519181 -0.289194 16 8 0 1.103652 -1.054597 -1.566817 17 8 0 1.126325 1.119202 -0.177720 18 1 0 0.603907 -2.270928 1.150424 19 1 0 -0.275303 2.524535 0.046440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395999 0.000000 3 C 2.420567 1.401250 0.000000 4 C 2.797776 2.432828 1.410090 0.000000 5 C 2.422721 2.804862 2.431700 1.399324 0.000000 6 C 1.399585 2.425114 2.800181 2.421227 1.396660 7 H 4.430446 3.228706 2.154681 2.861564 4.179869 8 H 1.089239 2.156235 3.407677 3.887006 3.407932 9 H 2.157453 1.087953 2.162277 3.420301 3.892708 10 C 3.797282 2.526002 1.485646 2.483044 3.773952 11 C 4.298510 3.795964 2.504645 1.501042 2.530127 12 H 3.409234 3.893823 3.420016 2.161146 1.089050 13 H 2.159186 3.409220 3.888473 3.407726 2.157578 14 H 4.804052 4.204055 2.904393 2.164190 3.194665 15 S 4.906380 3.835585 2.689711 3.031163 4.309270 16 O 4.762258 3.857684 3.081000 3.454033 4.438075 17 O 5.030142 4.280862 2.941280 2.450652 3.611119 18 H 4.052466 2.662772 2.166573 3.425855 4.592014 19 H 4.858540 4.611299 3.441955 2.189592 2.687427 6 7 8 9 10 6 C 0.000000 7 H 4.812797 0.000000 8 H 2.158883 5.324094 0.000000 9 H 3.410557 3.461242 2.483501 0.000000 10 C 4.284633 1.108346 4.678829 2.753715 0.000000 11 C 3.807510 2.880163 5.387742 4.665675 2.829627 12 H 2.157743 4.949754 4.305996 4.981593 4.642581 13 H 1.088306 5.882546 2.483597 4.306330 5.372814 14 H 4.401151 2.590402 5.872065 4.986207 2.968503 15 S 5.100636 2.432344 5.841274 4.174250 1.837130 16 O 5.009736 3.608187 5.577702 4.144199 2.692743 17 O 4.762737 2.904032 6.087280 4.959930 2.684003 18 H 4.839597 1.758157 4.744914 2.430828 1.103910 19 H 4.076041 3.980713 5.928960 5.563614 3.910368 11 12 13 14 15 11 C 0.000000 12 H 2.748315 0.000000 13 H 4.685246 2.484707 0.000000 14 H 1.107750 3.406224 5.280838 0.000000 15 S 2.739168 4.928392 6.127729 3.197426 0.000000 16 O 3.535324 5.073645 5.948145 4.285834 1.455870 17 O 1.433012 3.901830 5.691094 2.050124 1.696319 18 H 3.927679 5.547482 5.909388 4.042701 2.457447 19 H 1.108869 2.454092 4.767850 1.803601 3.565678 16 17 18 19 16 O 0.000000 17 O 2.579827 0.000000 18 H 3.018708 3.678297 0.000000 19 H 4.161045 1.997440 4.998825 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 -2.775045 -0.954063 -0.185280 2 6 0 -1.567274 -1.427535 0.330401 3 6 0 -0.506367 -0.538699 0.549378 4 6 0 -0.659930 0.827843 0.237392 5 6 0 -1.869272 1.290370 -0.293331 6 6 0 -2.927368 0.401803 -0.497152 7 1 0 1.023647 -0.590486 2.065632 8 1 0 -3.600831 -1.644275 -0.352985 9 1 0 -1.447643 -2.485340 0.554854 10 6 0 0.813526 -0.995605 1.055603 11 6 0 0.493002 1.756986 0.483502 12 1 0 -1.984853 2.342054 -0.551466 13 1 0 -3.869012 0.761803 -0.907170 14 1 0 0.649096 1.923812 1.567437 15 16 0 2.097380 -0.383177 -0.107021 16 8 0 1.818413 -0.896222 -1.440632 17 8 0 1.733324 1.272493 -0.046020 18 1 0 0.872484 -2.092549 1.164483 19 1 0 0.377503 2.739037 -0.018320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9307095 0.7983702 0.6681251 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 344.7051752026 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000147 -0.000851 0.002551 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.759106137185E-01 A.U. after 17 cycles NFock= 16 Conv=0.52D-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 -0.000877636 0.000287998 -0.000179729 2 6 0.000181820 -0.000430482 0.000480055 3 6 0.001019206 0.000578384 -0.000411361 4 6 0.000753444 0.000161766 0.000374497 5 6 0.000440503 0.000479022 0.000392642 6 6 -0.000435158 -0.000506144 0.000038532 7 1 0.000062385 -0.000036885 -0.001310830 8 1 0.000005189 -0.000104114 -0.000004501 9 1 -0.000114696 -0.000134775 0.000017953 10 6 -0.001531585 -0.000948017 0.001458412 11 6 -0.001681587 0.000111262 -0.002070587 12 1 -0.000112033 0.000073491 -0.000054469 13 1 -0.000047416 0.000118932 -0.000041376 14 1 0.000303706 0.000127153 0.000533991 15 16 0.000894927 0.004935775 -0.000617258 16 8 -0.001171394 -0.002112514 0.000974539 17 8 0.002030250 -0.002835943 0.002642214 18 1 0.000595641 0.000220766 -0.001707104 19 1 -0.000315565 0.000014325 -0.000515619 ------------------------------------------------------------------- Cartesian Forces: Max 0.004935775 RMS 0.001143177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003247832 RMS 0.000634321 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 Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -7.23D-04 DEPred=-5.31D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 2.5372D+00 8.7999D-01 Trust test= 1.36D+00 RLast= 2.93D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00394 0.01171 0.01404 0.01654 0.01683 Eigenvalues --- 0.02131 0.02137 0.02143 0.02145 0.02146 Eigenvalues --- 0.02150 0.04771 0.06365 0.06445 0.07096 Eigenvalues --- 0.08064 0.09222 0.11134 0.11992 0.12196 Eigenvalues --- 0.15997 0.16000 0.16001 0.16009 0.17847 Eigenvalues --- 0.20860 0.21651 0.22000 0.22612 0.24292 Eigenvalues --- 0.24827 0.29000 0.30884 0.33124 0.33904 Eigenvalues --- 0.34502 0.34681 0.35100 0.35123 0.35227 Eigenvalues --- 0.35235 0.37189 0.37826 0.40443 0.42258 Eigenvalues --- 0.44361 0.46135 0.46332 0.47655 0.51161 Eigenvalues --- 0.76705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.36141240D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.91801 -0.91801 Iteration 1 RMS(Cart)= 0.03726530 RMS(Int)= 0.00187399 Iteration 2 RMS(Cart)= 0.00192349 RMS(Int)= 0.00095758 Iteration 3 RMS(Cart)= 0.00000444 RMS(Int)= 0.00095757 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63806 0.00085 0.00025 0.00311 0.00352 2.64158 R2 2.64483 -0.00001 -0.00253 0.00025 -0.00201 2.64282 R3 2.05836 0.00007 -0.00046 0.00049 0.00003 2.05840 R4 2.64798 0.00080 -0.00514 0.00504 -0.00021 2.64777 R5 2.05593 0.00011 -0.00068 0.00088 0.00020 2.05614 R6 2.66468 0.00001 0.00124 0.00231 0.00359 2.66827 R7 2.80746 -0.00030 -0.00228 0.00356 0.00186 2.80932 R8 2.64434 0.00016 -0.00149 0.00170 0.00005 2.64439 R9 2.83656 -0.00052 -0.00142 -0.00078 -0.00245 2.83411 R10 2.63931 0.00066 0.00014 0.00225 0.00250 2.64181 R11 2.05801 0.00010 -0.00020 0.00066 0.00046 2.05847 R12 2.05660 0.00009 -0.00004 0.00047 0.00044 2.05704 R13 2.09447 -0.00114 -0.00190 -0.00296 -0.00486 2.08961 R14 3.47167 -0.00053 -0.00787 0.00192 -0.00540 3.46627 R15 2.08609 -0.00031 0.00212 -0.00005 0.00207 2.08816 R16 2.09334 0.00061 0.00095 0.00245 0.00340 2.09675 R17 2.70800 0.00036 -0.00029 0.00148 0.00040 2.70840 R18 2.09546 0.00030 -0.00117 0.00159 0.00041 2.09587 R19 2.75120 0.00028 0.00613 -0.00153 0.00459 2.75579 R20 3.20558 -0.00239 0.00112 -0.01172 -0.01108 3.19450 A1 2.10023 -0.00012 -0.00042 -0.00114 -0.00144 2.09879 A2 2.09194 -0.00002 -0.00007 -0.00023 -0.00036 2.09158 A3 2.09099 0.00014 0.00049 0.00137 0.00179 2.09279 A4 2.09165 -0.00002 -0.00064 0.00232 0.00141 2.09306 A5 2.09567 -0.00013 0.00045 -0.00272 -0.00214 2.09354 A6 2.09584 0.00015 0.00023 0.00038 0.00074 2.09657 A7 2.09174 -0.00006 0.00297 -0.00243 0.00059 2.09233 A8 2.13035 0.00047 -0.00038 -0.00398 -0.00326 2.12710 A9 2.06030 -0.00041 -0.00283 0.00671 0.00269 2.06300 A10 2.09250 0.00006 -0.00318 -0.00055 -0.00335 2.08915 A11 2.07140 0.00014 0.00563 0.00925 0.01291 2.08432 A12 2.11928 -0.00019 -0.00243 -0.00868 -0.00963 2.10964 A13 2.09416 0.00013 0.00091 0.00251 0.00306 2.09721 A14 2.09533 0.00004 -0.00037 -0.00008 -0.00027 2.09507 A15 2.09369 -0.00017 -0.00054 -0.00242 -0.00279 2.09090 A16 2.09597 0.00000 0.00034 -0.00066 -0.00025 2.09572 A17 2.09275 0.00010 -0.00002 0.00142 0.00136 2.09411 A18 2.09442 -0.00011 -0.00032 -0.00075 -0.00111 2.09332 A19 1.94608 -0.00018 -0.00247 0.00387 0.00097 1.94704 A20 1.87833 0.00059 0.00183 0.00280 0.00402 1.88234 A21 1.96781 0.00065 -0.00167 0.00179 0.00038 1.96819 A22 1.89903 -0.00070 0.01826 -0.00916 0.00907 1.90810 A23 1.83714 0.00066 0.00846 0.00686 0.01546 1.85260 A24 1.93516 -0.00110 -0.02378 -0.00677 -0.03024 1.90491 A25 1.94109 0.00006 -0.00699 -0.00142 -0.00751 1.93358 A26 1.97680 0.00009 0.02055 0.00918 0.02567 2.00247 A27 1.97578 -0.00026 -0.00403 -0.00361 -0.00682 1.96896 A28 1.86557 -0.00047 -0.01145 -0.00680 -0.01722 1.84836 A29 1.90088 0.00022 0.00119 0.00117 0.00200 1.90288 A30 1.79503 0.00038 0.00067 0.00136 0.00362 1.79864 A31 1.90532 -0.00325 0.00665 -0.02046 -0.01310 1.89222 A32 1.72403 0.00012 -0.01362 0.00666 -0.01030 1.71373 A33 1.91322 0.00150 0.02074 0.01492 0.03609 1.94931 A34 2.12826 0.00041 0.00792 0.00760 0.00919 2.13745 D1 0.01105 0.00002 0.00135 -0.00243 -0.00100 0.01005 D2 -3.12272 0.00000 -0.00292 -0.00043 -0.00328 -3.12600 D3 -3.13861 0.00000 0.00184 -0.00254 -0.00068 -3.13929 D4 0.01080 -0.00003 -0.00244 -0.00054 -0.00296 0.00784 D5 -0.00020 0.00000 -0.00093 -0.00064 -0.00157 -0.00177 D6 3.13204 -0.00003 -0.00150 0.00101 -0.00056 3.13148 D7 -3.13372 0.00002 -0.00141 -0.00052 -0.00188 -3.13561 D8 -0.00149 -0.00001 -0.00199 0.00113 -0.00087 -0.00236 D9 -0.00921 -0.00002 -0.00094 0.00375 0.00277 -0.00644 D10 -3.10731 -0.00003 0.00630 -0.00450 0.00189 -3.10541 D11 3.12456 0.00001 0.00334 0.00173 0.00504 3.12960 D12 0.02647 0.00000 0.01058 -0.00651 0.00417 0.03063 D13 -0.00341 -0.00001 0.00010 -0.00202 -0.00198 -0.00539 D14 3.14072 0.00012 -0.00461 -0.01325 -0.01771 3.12301 D15 3.09641 0.00002 -0.00681 0.00565 -0.00128 3.09513 D16 -0.04264 0.00015 -0.01152 -0.00558 -0.01701 -0.05966 D17 -1.99318 -0.00021 0.01837 0.02651 0.04477 -1.94841 D18 2.20865 0.00038 -0.00362 0.03369 0.03052 2.23917 D19 0.06909 0.00094 0.02634 0.03912 0.06549 0.13458 D20 1.19116 -0.00023 0.02537 0.01861 0.04396 1.23512 D21 -0.89019 0.00037 0.00338 0.02580 0.02970 -0.86049 D22 -3.02975 0.00093 0.03335 0.03122 0.06467 -2.96508 D23 0.01426 0.00004 0.00033 -0.00103 -0.00057 0.01369 D24 -3.12297 0.00005 0.00054 -0.00222 -0.00153 -3.12450 D25 -3.12994 -0.00010 0.00522 0.01054 0.01543 -3.11451 D26 0.01602 -0.00009 0.00543 0.00935 0.01447 0.03048 D27 -1.24780 -0.00024 -0.03806 -0.03082 -0.06866 -1.31647 D28 0.85366 -0.00075 -0.04343 -0.03422 -0.07857 0.77509 D29 2.88855 -0.00037 -0.03121 -0.02860 -0.06065 2.82790 D30 1.89636 -0.00010 -0.04285 -0.04225 -0.08459 1.81177 D31 -2.28536 -0.00061 -0.04822 -0.04565 -0.09450 -2.37986 D32 -0.25047 -0.00024 -0.03600 -0.04002 -0.07659 -0.32705 D33 -0.01250 -0.00004 0.00006 0.00237 0.00233 -0.01016 D34 3.13846 0.00000 0.00064 0.00070 0.00131 3.13976 D35 3.12473 -0.00005 -0.00015 0.00356 0.00330 3.12804 D36 -0.00750 -0.00002 0.00043 0.00190 0.00227 -0.00522 D37 -1.01712 -0.00098 0.02742 -0.01980 0.00724 -1.00988 D38 0.97984 -0.00032 0.04648 -0.00695 0.03825 1.01809 D39 -3.12825 -0.00070 0.01904 -0.02083 -0.00162 -3.12987 D40 -1.13130 -0.00004 0.03809 -0.00799 0.02940 -1.10191 D41 1.14245 -0.00047 0.01107 -0.02000 -0.00850 1.13394 D42 3.13940 0.00019 0.03013 -0.00716 0.02251 -3.12127 D43 -0.57521 0.00029 0.10760 0.05391 0.16208 -0.41313 D44 1.56863 0.00008 0.10396 0.05317 0.15653 1.72515 D45 -2.71397 0.00031 0.10109 0.05241 0.15363 -2.56034 D46 -0.27669 0.00026 -0.10033 -0.03328 -0.13320 -0.40989 D47 1.71409 -0.00280 -0.09224 -0.04807 -0.14089 1.57320 Item Value Threshold Converged? Maximum Force 0.003248 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.185312 0.001800 NO RMS Displacement 0.037126 0.001200 NO Predicted change in Energy=-4.864189D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.254069 -1.303614 0.362912 2 6 0 -1.961504 -1.721648 0.692365 3 6 0 -0.915868 -0.790095 0.737606 4 6 0 -1.169662 0.567194 0.442532 5 6 0 -2.464722 0.971839 0.100102 6 6 0 -3.505997 0.039660 0.066250 7 1 0 0.815184 -0.807660 2.019783 8 1 0 -4.066341 -2.028614 0.330254 9 1 0 -1.768213 -2.770443 0.908110 10 6 0 0.482857 -1.193995 1.038437 11 6 0 -0.047804 1.559694 0.517474 12 1 0 -2.663520 2.014626 -0.144105 13 1 0 -4.512368 0.358726 -0.198944 14 1 0 0.195932 1.799481 1.573029 15 16 0 1.560948 -0.511529 -0.279330 16 8 0 1.095930 -1.020215 -1.564492 17 8 0 1.179831 1.123257 -0.079657 18 1 0 0.611707 -2.290663 1.080293 19 1 0 -0.269576 2.501144 -0.025261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397862 0.000000 3 C 2.423073 1.401140 0.000000 4 C 2.801966 2.434795 1.411989 0.000000 5 C 2.422772 2.803369 2.431002 1.399348 0.000000 6 C 1.398521 2.424807 2.801425 2.424529 1.397984 7 H 4.421539 3.210514 2.154257 2.884017 4.196376 8 H 1.089256 2.157705 3.409596 3.891218 3.408941 9 H 2.157915 1.088061 2.162716 3.422696 3.891359 10 C 3.799075 2.524497 1.486629 2.487511 3.776180 11 C 4.301459 3.802635 2.514656 1.499746 2.522155 12 H 3.408303 3.892589 3.420257 2.161206 1.089294 13 H 2.159253 3.410175 3.889952 3.410078 2.158284 14 H 4.795423 4.222375 2.939376 2.159028 3.151759 15 S 4.921815 3.849187 2.691908 3.023402 4.307014 16 O 4.766308 3.864364 3.065932 3.417736 4.406517 17 O 5.073956 4.307840 2.953097 2.470223 3.652123 18 H 4.053779 2.663771 2.168554 3.427443 4.590110 19 H 4.851191 4.605386 3.439754 2.183837 2.678274 6 7 8 9 10 6 C 0.000000 7 H 4.817349 0.000000 8 H 2.159038 5.307967 0.000000 9 H 3.409590 3.429616 2.483066 0.000000 10 C 4.286959 1.105773 4.679029 2.751270 0.000000 11 C 3.804367 2.933606 5.390700 4.675733 2.852334 12 H 2.157430 4.974845 4.305893 4.980523 4.646864 13 H 1.088537 5.887785 2.485636 4.306698 5.375345 14 H 4.367108 2.716661 5.862233 5.018385 3.054344 15 S 5.108539 2.435113 5.859993 4.194760 1.834271 16 O 4.996037 3.601530 5.590704 4.168977 2.679794 17 O 4.811700 2.875597 6.133892 4.982724 2.665627 18 H 4.838820 1.767298 4.745035 2.433896 1.105004 19 H 4.067149 4.038204 5.921193 5.559381 3.918120 11 12 13 14 15 11 C 0.000000 12 H 2.736169 0.000000 13 H 4.678452 2.482590 0.000000 14 H 1.109550 3.342349 5.232949 0.000000 15 S 2.740975 4.924010 6.135876 3.261177 0.000000 16 O 3.506941 5.035992 5.934577 4.313319 1.458301 17 O 1.433223 3.945888 5.744550 2.038801 1.690457 18 H 3.946767 5.546330 5.908625 4.140645 2.432067 19 H 1.109087 2.445769 4.756196 1.806533 3.534342 16 17 18 19 16 O 0.000000 17 O 2.608878 0.000000 18 H 2.973785 3.650082 0.000000 19 H 4.078457 2.000578 4.996031 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 -2.792813 -0.937911 -0.168113 2 6 0 -1.582798 -1.421275 0.338087 3 6 0 -0.508632 -0.544148 0.538107 4 6 0 -0.649339 0.824388 0.220262 5 6 0 -1.860653 1.294511 -0.299238 6 6 0 -2.932156 0.416533 -0.487372 7 1 0 1.019776 -0.650167 2.052556 8 1 0 -3.627669 -1.620632 -0.321042 9 1 0 -1.475118 -2.478613 0.571152 10 6 0 0.811107 -1.018789 1.031131 11 6 0 0.499030 1.758494 0.460947 12 1 0 -1.970038 2.346137 -0.561303 13 1 0 -3.873344 0.786474 -0.890138 14 1 0 0.602210 1.985245 1.542169 15 16 0 2.098309 -0.391659 -0.115328 16 8 0 1.795434 -0.875628 -1.457222 17 8 0 1.775464 1.260341 0.040603 18 1 0 0.877356 -2.120606 1.082573 19 1 0 0.404210 2.710177 -0.100643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9381651 0.7955265 0.6657863 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 344.5712498062 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003502 -0.000505 0.002733 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.765557720456E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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 0.000454164 -0.000086016 0.000146424 2 6 -0.000611151 0.000263412 0.000202120 3 6 0.001212618 0.001500221 -0.000639983 4 6 0.000555722 -0.002158063 0.000492581 5 6 -0.000139081 0.000105699 0.000203094 6 6 0.000188327 0.000132390 0.000020915 7 1 0.000365199 0.000204970 -0.000645352 8 1 0.000090472 -0.000039962 0.000014169 9 1 -0.000020436 -0.000026535 -0.000072438 10 6 -0.002184816 -0.002661370 -0.000462941 11 6 -0.001084748 0.001263638 -0.000786154 12 1 -0.000097249 0.000004152 -0.000055435 13 1 0.000080795 0.000067470 0.000009462 14 1 0.000227068 0.000178376 0.000256599 15 16 0.001522466 0.005212798 -0.001365166 16 8 -0.000776546 -0.000149449 0.002247641 17 8 0.000886377 -0.004162969 0.000560912 18 1 -0.000475780 0.000153511 0.000294433 19 1 -0.000193402 0.000197728 -0.000420883 ------------------------------------------------------------------- Cartesian Forces: Max 0.005212798 RMS 0.001202918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003243069 RMS 0.000604615 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= -6.45D-04 DEPred=-4.86D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-01 DXNew= 2.5372D+00 1.2420D+00 Trust test= 1.33D+00 RLast= 4.14D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00275 0.01137 0.01417 0.01631 0.01654 Eigenvalues --- 0.02132 0.02137 0.02143 0.02145 0.02146 Eigenvalues --- 0.02150 0.04683 0.06261 0.06374 0.07095 Eigenvalues --- 0.08106 0.09200 0.11217 0.12188 0.12312 Eigenvalues --- 0.15984 0.16000 0.16000 0.16011 0.16968 Eigenvalues --- 0.21138 0.21566 0.22000 0.22610 0.24101 Eigenvalues --- 0.24744 0.29778 0.31034 0.33127 0.33902 Eigenvalues --- 0.34503 0.34612 0.35100 0.35125 0.35227 Eigenvalues --- 0.35241 0.36887 0.37739 0.40625 0.42248 Eigenvalues --- 0.44877 0.46261 0.46409 0.48065 0.51194 Eigenvalues --- 0.77066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-8.79292008D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.92861 -1.34068 0.41207 Iteration 1 RMS(Cart)= 0.03771961 RMS(Int)= 0.00134794 Iteration 2 RMS(Cart)= 0.00156590 RMS(Int)= 0.00047107 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00047107 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64158 -0.00060 0.00316 -0.00461 -0.00135 2.64022 R2 2.64282 -0.00011 -0.00073 -0.00175 -0.00232 2.64051 R3 2.05840 -0.00004 0.00024 -0.00065 -0.00041 2.05798 R4 2.64777 0.00006 0.00211 -0.00350 -0.00145 2.64632 R5 2.05614 0.00001 0.00049 -0.00061 -0.00012 2.05602 R6 2.66827 -0.00111 0.00278 -0.00470 -0.00212 2.66615 R7 2.80932 -0.00109 0.00275 -0.00752 -0.00455 2.80477 R8 2.64439 0.00004 0.00071 -0.00082 -0.00020 2.64418 R9 2.83411 0.00013 -0.00164 0.00047 -0.00141 2.83270 R10 2.64181 -0.00042 0.00226 -0.00339 -0.00107 2.64074 R11 2.05847 0.00003 0.00052 -0.00025 0.00027 2.05874 R12 2.05704 -0.00006 0.00042 -0.00064 -0.00022 2.05682 R13 2.08961 -0.00039 -0.00366 -0.00008 -0.00374 2.08587 R14 3.46627 0.00085 -0.00148 0.00283 0.00166 3.46793 R15 2.08816 -0.00020 0.00097 -0.00194 -0.00097 2.08718 R16 2.09675 0.00033 0.00273 0.00021 0.00294 2.09969 R17 2.70840 0.00044 0.00050 0.00158 0.00178 2.71018 R18 2.09587 0.00041 0.00091 0.00083 0.00174 2.09761 R19 2.75579 -0.00168 0.00152 -0.00193 -0.00041 2.75538 R20 3.19450 -0.00324 -0.01079 -0.01006 -0.02089 3.17361 A1 2.09879 -0.00004 -0.00115 -0.00017 -0.00125 2.09754 A2 2.09158 -0.00007 -0.00030 -0.00066 -0.00099 2.09059 A3 2.09279 0.00011 0.00145 0.00082 0.00224 2.09502 A4 2.09306 0.00011 0.00160 0.00144 0.00286 2.09592 A5 2.09354 -0.00009 -0.00219 -0.00009 -0.00219 2.09135 A6 2.09657 -0.00002 0.00058 -0.00135 -0.00067 2.09590 A7 2.09233 -0.00009 -0.00078 -0.00060 -0.00132 2.09102 A8 2.12710 -0.00022 -0.00285 -0.00689 -0.00898 2.11812 A9 2.06300 0.00031 0.00377 0.00762 0.01054 2.07354 A10 2.08915 0.00015 -0.00169 -0.00003 -0.00147 2.08768 A11 2.08432 0.00059 0.00946 0.00751 0.01566 2.09998 A12 2.10964 -0.00074 -0.00785 -0.00742 -0.01431 2.09534 A13 2.09721 -0.00003 0.00243 0.00025 0.00244 2.09966 A14 2.09507 0.00012 -0.00008 0.00046 0.00049 2.09556 A15 2.09090 -0.00009 -0.00234 -0.00071 -0.00294 2.08796 A16 2.09572 -0.00010 -0.00038 -0.00093 -0.00128 2.09444 A17 2.09411 0.00014 0.00128 0.00098 0.00224 2.09636 A18 2.09332 -0.00004 -0.00088 -0.00006 -0.00096 2.09236 A19 1.94704 0.00013 0.00201 -0.00108 0.00070 1.94774 A20 1.88234 -0.00031 0.00291 0.00277 0.00580 1.88814 A21 1.96819 0.00003 0.00110 -0.00523 -0.00386 1.96433 A22 1.90810 -0.00082 0.00022 -0.00202 -0.00199 1.90611 A23 1.85260 0.00003 0.01056 0.00102 0.01148 1.86408 A24 1.90491 0.00093 -0.01741 0.00463 -0.01267 1.89224 A25 1.93358 0.00034 -0.00383 0.00045 -0.00286 1.93072 A26 2.00247 -0.00084 0.01461 0.00053 0.01285 2.01532 A27 1.96896 0.00006 -0.00452 -0.00037 -0.00442 1.96453 A28 1.84836 -0.00006 -0.01085 -0.00334 -0.01350 1.83486 A29 1.90288 0.00001 0.00132 0.00062 0.00180 1.90469 A30 1.79864 0.00049 0.00306 0.00203 0.00588 1.80453 A31 1.89222 -0.00260 -0.01515 -0.00821 -0.02296 1.86925 A32 1.71373 0.00068 -0.00345 0.00315 -0.00140 1.71233 A33 1.94931 0.00005 0.02420 0.00077 0.02498 1.97428 A34 2.13745 0.00061 0.00497 0.00822 0.01044 2.14788 D1 0.01005 0.00001 -0.00154 0.00112 -0.00038 0.00967 D2 -3.12600 0.00002 -0.00174 0.00145 -0.00030 -3.12630 D3 -3.13929 -0.00001 -0.00146 0.00034 -0.00108 -3.14037 D4 0.00784 0.00000 -0.00166 0.00067 -0.00100 0.00684 D5 -0.00177 0.00000 -0.00104 -0.00057 -0.00159 -0.00336 D6 3.13148 -0.00002 0.00016 -0.00159 -0.00146 3.13002 D7 -3.13561 0.00001 -0.00112 0.00021 -0.00087 -3.13648 D8 -0.00236 0.00000 0.00008 -0.00081 -0.00074 -0.00310 D9 -0.00644 0.00001 0.00300 0.00042 0.00335 -0.00309 D10 -3.10541 -0.00008 -0.00107 -0.00332 -0.00445 -3.10986 D11 3.12960 0.00000 0.00319 0.00010 0.00326 3.13287 D12 0.03063 -0.00010 -0.00088 -0.00365 -0.00454 0.02610 D13 -0.00539 -0.00004 -0.00188 -0.00249 -0.00433 -0.00972 D14 3.12301 0.00004 -0.01438 0.00208 -0.01219 3.11081 D15 3.09513 0.00004 0.00187 0.00077 0.00280 3.09793 D16 -0.05966 0.00012 -0.01062 0.00534 -0.00506 -0.06471 D17 -1.94841 -0.00022 0.03333 0.01547 0.04885 -1.89956 D18 2.23917 0.00091 0.02996 0.01683 0.04713 2.28630 D19 0.13458 -0.00006 0.04899 0.01242 0.06144 0.19602 D20 1.23512 -0.00030 0.02943 0.01197 0.04140 1.27652 D21 -0.86049 0.00082 0.02606 0.01333 0.03968 -0.82081 D22 -2.96508 -0.00015 0.04509 0.00892 0.05399 -2.91109 D23 0.01369 0.00004 -0.00068 0.00304 0.00239 0.01608 D24 -3.12450 0.00005 -0.00167 0.00381 0.00221 -3.12229 D25 -3.11451 -0.00005 0.01199 -0.00172 0.01000 -3.10451 D26 0.03048 -0.00004 0.01100 -0.00095 0.00982 0.04030 D27 -1.31647 -0.00003 -0.04667 -0.02650 -0.07301 -1.38947 D28 0.77509 -0.00044 -0.05346 -0.03015 -0.08381 0.69128 D29 2.82790 -0.00034 -0.04231 -0.02738 -0.07009 2.75781 D30 1.81177 0.00005 -0.05932 -0.02181 -0.08080 1.73097 D31 -2.37986 -0.00036 -0.06611 -0.02546 -0.09160 -2.47146 D32 -0.32705 -0.00026 -0.05496 -0.02269 -0.07788 -0.40493 D33 -0.01016 -0.00002 0.00214 -0.00151 0.00057 -0.00959 D34 3.13976 -0.00001 0.00093 -0.00050 0.00043 3.14019 D35 3.12804 -0.00003 0.00313 -0.00227 0.00076 3.12879 D36 -0.00522 -0.00002 0.00192 -0.00126 0.00061 -0.00461 D37 -1.00988 -0.00036 -0.00559 -0.01126 -0.01715 -1.02702 D38 1.01809 -0.00084 0.01466 -0.01168 0.00230 1.02038 D39 -3.12987 0.00015 -0.01005 -0.01044 -0.02034 3.13297 D40 -1.10191 -0.00033 0.01020 -0.01086 -0.00090 -1.10281 D41 1.13394 0.00005 -0.01287 -0.01311 -0.02594 1.10801 D42 -3.12127 -0.00043 0.00738 -0.01354 -0.00650 -3.12777 D43 -0.41313 0.00020 0.10221 0.03309 0.13544 -0.27769 D44 1.72515 0.00006 0.09869 0.03156 0.12999 1.85515 D45 -2.56034 0.00026 0.09729 0.03182 0.12922 -2.43111 D46 -0.40989 0.00060 -0.07866 -0.01234 -0.09116 -0.50105 D47 1.57320 -0.00197 -0.08942 -0.01977 -0.10957 1.46363 Item Value Threshold Converged? Maximum Force 0.003243 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.157367 0.001800 NO RMS Displacement 0.037654 0.001200 NO Predicted change in Energy=-2.419346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.256486 -1.300216 0.379147 2 6 0 -1.962507 -1.720023 0.697579 3 6 0 -0.911893 -0.794663 0.728513 4 6 0 -1.163297 0.561926 0.433542 5 6 0 -2.460222 0.968377 0.100886 6 6 0 -3.505797 0.041514 0.079083 7 1 0 0.806120 -0.871372 2.020736 8 1 0 -4.070033 -2.023877 0.357661 9 1 0 -1.772287 -2.768692 0.916320 10 6 0 0.480177 -1.216165 1.024123 11 6 0 -0.055173 1.569110 0.501668 12 1 0 -2.659174 2.010712 -0.145757 13 1 0 -4.512269 0.365373 -0.179358 14 1 0 0.135668 1.870397 1.553981 15 16 0 1.580881 -0.494119 -0.254495 16 8 0 1.118275 -0.986995 -1.546422 17 8 0 1.214041 1.124277 0.003618 18 1 0 0.602329 -2.313793 1.010271 19 1 0 -0.265609 2.475375 -0.103738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.423789 1.400371 0.000000 4 C 2.802137 2.432231 1.410867 0.000000 5 C 2.420327 2.798439 2.428898 1.399241 0.000000 6 C 1.397296 2.422250 2.801658 2.425650 1.397419 7 H 4.402668 3.183748 2.151115 2.907255 4.211827 8 H 1.089038 2.156278 3.409156 3.891176 3.407493 9 H 2.155881 1.087997 2.161560 3.420082 3.886370 10 C 3.792849 2.515394 1.484220 2.492269 3.777637 11 C 4.300750 3.807191 2.524451 1.499000 2.511129 12 H 3.405077 3.887794 3.418693 2.161530 1.089438 13 H 2.159423 3.408692 3.890067 3.410263 2.157093 14 H 4.789544 4.245807 2.980155 2.157496 3.108660 15 S 4.944837 3.868447 2.696396 3.019791 4.312273 16 O 4.790037 3.881248 3.055144 3.394847 4.398039 17 O 5.099490 4.319963 2.954217 2.480486 3.678855 18 H 4.039320 2.651174 2.163334 3.423421 4.580266 19 H 4.840827 4.595969 3.435618 2.180779 2.670063 6 7 8 9 10 6 C 0.000000 7 H 4.816223 0.000000 8 H 2.159122 5.279294 0.000000 9 H 3.406359 3.386406 2.479210 0.000000 10 C 4.285189 1.103793 4.669151 2.737801 0.000000 11 C 3.797228 3.000891 5.389749 4.683689 2.883976 12 H 2.155241 5.000836 4.303702 4.975668 4.651546 13 H 1.088422 5.886868 2.488468 4.304692 5.373467 14 H 4.333637 2.860884 5.855294 5.056486 3.150603 15 S 5.125668 2.432951 5.886231 4.217609 1.835147 16 O 5.008208 3.582656 5.623095 4.194626 2.658456 17 O 4.843031 2.866666 6.160978 4.990630 2.656625 18 H 4.826105 1.772893 4.726618 2.419620 1.104490 19 H 4.056590 4.106422 5.910143 5.550751 3.931378 11 12 13 14 15 11 C 0.000000 12 H 2.719374 0.000000 13 H 4.666743 2.478352 0.000000 14 H 1.111106 3.274132 5.183906 0.000000 15 S 2.739593 4.925857 6.153929 3.309102 0.000000 16 O 3.479271 5.021676 5.949856 4.329284 1.458082 17 O 1.434167 3.976163 5.779277 2.030568 1.679404 18 H 3.970884 5.538514 5.895105 4.245095 2.422480 19 H 1.110007 2.438613 4.742568 1.809711 3.500021 16 17 18 19 16 O 0.000000 17 O 2.620928 0.000000 18 H 2.926307 3.634263 0.000000 19 H 3.998059 2.006578 4.993041 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 -2.808389 -0.926248 -0.156824 2 6 0 -1.595294 -1.418837 0.330798 3 6 0 -0.510073 -0.553510 0.516649 4 6 0 -0.644247 0.816293 0.206514 5 6 0 -1.859028 1.295776 -0.295762 6 6 0 -2.940603 0.428626 -0.471897 7 1 0 1.007193 -0.731557 2.031078 8 1 0 -3.649461 -1.603422 -0.298380 9 1 0 -1.494374 -2.477449 0.560784 10 6 0 0.803080 -1.053146 0.995086 11 6 0 0.497196 1.759948 0.438078 12 1 0 -1.965093 2.348676 -0.554659 13 1 0 -3.882828 0.809149 -0.861866 14 1 0 0.557665 2.045360 1.510198 15 16 0 2.106820 -0.387642 -0.111769 16 8 0 1.800084 -0.848135 -1.460793 17 8 0 1.796697 1.247464 0.113284 18 1 0 0.865994 -2.155794 0.984769 19 1 0 0.421688 2.679262 -0.179397 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9548547 0.7921514 0.6620747 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 344.5677081543 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005050 0.000596 0.001086 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.769019076183E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-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 0.000053597 -0.000907415 0.000139486 2 6 -0.001270316 -0.000916922 0.000089314 3 6 0.000798637 0.001992869 -0.000387875 4 6 0.000927637 -0.001588148 0.000407999 5 6 -0.000896185 0.000701601 -0.000159035 6 6 -0.000311899 0.000819278 -0.000265102 7 1 0.000464029 0.000152444 0.000343820 8 1 -0.000134395 -0.000028448 0.000010281 9 1 0.000069061 -0.000229644 -0.000022477 10 6 -0.000045923 -0.002055616 -0.000921962 11 6 -0.000193348 0.001621187 -0.000129586 12 1 -0.000004015 0.000089639 0.000003357 13 1 -0.000062123 -0.000025881 0.000031634 14 1 0.000134645 0.000127161 -0.000194198 15 16 0.001392317 0.002736377 -0.000471070 16 8 -0.000367067 0.000569719 0.000436959 17 8 -0.000158065 -0.002409148 0.000008277 18 1 -0.000444039 -0.000517516 0.001259587 19 1 0.000047452 -0.000131535 -0.000179410 ------------------------------------------------------------------- Cartesian Forces: Max 0.002736377 RMS 0.000840706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001828433 RMS 0.000468625 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 9 10 DE= -3.46D-04 DEPred=-2.42D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 2.5372D+00 1.0826D+00 Trust test= 1.43D+00 RLast= 3.61D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00195 0.01105 0.01420 0.01586 0.01656 Eigenvalues --- 0.02131 0.02137 0.02143 0.02145 0.02146 Eigenvalues --- 0.02152 0.04740 0.06258 0.06385 0.07097 Eigenvalues --- 0.08038 0.09220 0.11382 0.12295 0.12422 Eigenvalues --- 0.15996 0.16000 0.16003 0.16015 0.16621 Eigenvalues --- 0.20998 0.21484 0.22000 0.22610 0.23654 Eigenvalues --- 0.24632 0.29326 0.30969 0.33288 0.33898 Eigenvalues --- 0.34502 0.34667 0.35100 0.35138 0.35229 Eigenvalues --- 0.35246 0.35513 0.37619 0.40304 0.42248 Eigenvalues --- 0.44558 0.46235 0.46399 0.48560 0.53598 Eigenvalues --- 0.76919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-4.34833784D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32195 -0.00045 -0.64866 0.32715 Iteration 1 RMS(Cart)= 0.02737801 RMS(Int)= 0.00063495 Iteration 2 RMS(Cart)= 0.00075362 RMS(Int)= 0.00020839 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00020839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64022 0.00026 0.00061 -0.00075 -0.00009 2.64013 R2 2.64051 0.00100 -0.00049 0.00171 0.00131 2.64181 R3 2.05798 0.00012 0.00004 0.00014 0.00019 2.05817 R4 2.64632 0.00183 0.00130 0.00293 0.00419 2.65050 R5 2.05602 0.00023 0.00027 0.00041 0.00068 2.05670 R6 2.66615 -0.00007 0.00003 -0.00072 -0.00091 2.66525 R7 2.80477 0.00104 -0.00006 0.00134 0.00131 2.80608 R8 2.64418 0.00124 0.00048 0.00280 0.00323 2.64741 R9 2.83270 0.00062 -0.00074 0.00236 0.00147 2.83417 R10 2.64074 0.00027 0.00041 -0.00045 0.00000 2.64074 R11 2.05874 0.00009 0.00031 0.00007 0.00038 2.05912 R12 2.05682 0.00004 0.00008 -0.00008 0.00000 2.05682 R13 2.08587 0.00050 -0.00209 0.00180 -0.00028 2.08558 R14 3.46793 0.00149 0.00160 -0.00122 0.00048 3.46841 R15 2.08718 0.00045 -0.00040 -0.00023 -0.00064 2.08655 R16 2.09969 -0.00013 0.00170 -0.00079 0.00091 2.10060 R17 2.71018 0.00007 0.00081 -0.00025 0.00055 2.71073 R18 2.09761 -0.00002 0.00111 -0.00053 0.00058 2.09819 R19 2.75538 -0.00046 -0.00084 -0.00075 -0.00159 2.75379 R20 3.17361 -0.00168 -0.01068 -0.00487 -0.01543 3.15819 A1 2.09754 -0.00001 -0.00072 -0.00007 -0.00076 2.09677 A2 2.09059 0.00007 -0.00041 0.00061 0.00019 2.09079 A3 2.09502 -0.00006 0.00112 -0.00053 0.00058 2.09560 A4 2.09592 0.00005 0.00161 0.00079 0.00229 2.09821 A5 2.09135 -0.00001 -0.00155 0.00020 -0.00130 2.09005 A6 2.09590 -0.00004 -0.00006 -0.00099 -0.00099 2.09490 A7 2.09102 -0.00025 -0.00129 -0.00092 -0.00215 2.08887 A8 2.11812 -0.00004 -0.00380 -0.00331 -0.00666 2.11146 A9 2.07354 0.00029 0.00527 0.00422 0.00895 2.08249 A10 2.08768 0.00017 -0.00042 0.00016 -0.00012 2.08755 A11 2.09998 0.00035 0.00719 0.00450 0.01096 2.11094 A12 2.09534 -0.00052 -0.00684 -0.00459 -0.01087 2.08446 A13 2.09966 0.00001 0.00145 0.00028 0.00159 2.10125 A14 2.09556 -0.00002 0.00021 -0.00046 -0.00018 2.09538 A15 2.08796 0.00001 -0.00165 0.00018 -0.00141 2.08656 A16 2.09444 0.00002 -0.00061 -0.00025 -0.00086 2.09359 A17 2.09636 -0.00006 0.00117 -0.00045 0.00072 2.09707 A18 2.09236 0.00004 -0.00055 0.00070 0.00015 2.09250 A19 1.94774 0.00024 0.00142 -0.00147 -0.00015 1.94758 A20 1.88814 -0.00067 0.00251 0.00142 0.00413 1.89227 A21 1.96433 -0.00005 -0.00053 -0.00072 -0.00105 1.96328 A22 1.90611 -0.00044 -0.00423 0.00047 -0.00393 1.90218 A23 1.86408 -0.00044 0.00565 -0.00372 0.00182 1.86590 A24 1.89224 0.00140 -0.00533 0.00420 -0.00106 1.89118 A25 1.93072 0.00031 -0.00084 0.00188 0.00124 1.93196 A26 2.01532 -0.00066 0.00507 -0.00053 0.00354 2.01887 A27 1.96453 0.00017 -0.00218 0.00034 -0.00159 1.96295 A28 1.83486 -0.00003 -0.00580 -0.00274 -0.00817 1.82669 A29 1.90469 -0.00004 0.00080 0.00078 0.00154 1.90623 A30 1.80453 0.00024 0.00282 0.00004 0.00312 1.80764 A31 1.86925 -0.00031 -0.01397 0.00466 -0.00917 1.86009 A32 1.71233 0.00040 0.00109 -0.00026 0.00071 1.71304 A33 1.97428 -0.00075 0.01225 -0.00471 0.00746 1.98174 A34 2.14788 0.00088 0.00349 0.00712 0.00980 2.15769 D1 0.00967 0.00000 -0.00093 0.00068 -0.00023 0.00944 D2 -3.12630 0.00002 -0.00011 0.00053 0.00038 -3.12592 D3 -3.14037 0.00001 -0.00122 0.00202 0.00083 -3.13955 D4 0.00684 0.00004 -0.00041 0.00187 0.00144 0.00828 D5 -0.00336 0.00001 -0.00069 0.00070 0.00005 -0.00331 D6 3.13002 0.00002 -0.00011 0.00093 0.00081 3.13084 D7 -3.13648 -0.00001 -0.00038 -0.00065 -0.00101 -3.13749 D8 -0.00310 0.00001 0.00019 -0.00042 -0.00025 -0.00334 D9 -0.00309 0.00001 0.00230 -0.00134 0.00089 -0.00220 D10 -3.10986 -0.00003 -0.00307 -0.00123 -0.00438 -3.11424 D11 3.13287 -0.00002 0.00148 -0.00119 0.00027 3.13314 D12 0.02610 -0.00005 -0.00389 -0.00107 -0.00500 0.02110 D13 -0.00972 -0.00001 -0.00207 0.00064 -0.00135 -0.01107 D14 3.11081 0.00001 -0.00798 0.00461 -0.00327 3.10754 D15 3.09793 0.00002 0.00292 0.00038 0.00353 3.10146 D16 -0.06471 0.00003 -0.00299 0.00435 0.00160 -0.06311 D17 -1.89956 -0.00010 0.02358 0.00842 0.03208 -1.86748 D18 2.28630 0.00073 0.02628 0.00782 0.03436 2.32066 D19 0.19602 -0.00053 0.03145 0.00209 0.03359 0.22960 D20 1.27652 -0.00013 0.01842 0.00863 0.02705 1.30356 D21 -0.82081 0.00071 0.02112 0.00803 0.02933 -0.79148 D22 -2.91109 -0.00056 0.02629 0.00230 0.02855 -2.88254 D23 0.01608 0.00001 0.00047 0.00074 0.00118 0.01726 D24 -3.12229 -0.00001 0.00003 0.00036 0.00041 -3.12188 D25 -3.10451 -0.00001 0.00632 -0.00333 0.00281 -3.10170 D26 0.04030 -0.00003 0.00588 -0.00371 0.00204 0.04234 D27 -1.38947 0.00002 -0.03202 -0.02315 -0.05506 -1.44453 D28 0.69128 -0.00025 -0.03677 -0.02569 -0.06235 0.62893 D29 2.75781 -0.00027 -0.03094 -0.02577 -0.05683 2.70098 D30 1.73097 0.00004 -0.03794 -0.01911 -0.05685 1.67412 D31 -2.47146 -0.00023 -0.04269 -0.02164 -0.06414 -2.53560 D32 -0.40493 -0.00025 -0.03687 -0.02172 -0.05862 -0.46356 D33 -0.00959 -0.00001 0.00091 -0.00141 -0.00052 -0.01011 D34 3.14019 -0.00003 0.00033 -0.00163 -0.00129 3.13891 D35 3.12879 0.00001 0.00136 -0.00103 0.00025 3.12905 D36 -0.00461 -0.00001 0.00078 -0.00126 -0.00051 -0.00512 D37 -1.02702 0.00004 -0.01297 -0.00114 -0.01429 -1.04131 D38 1.02038 -0.00071 -0.00353 -0.00492 -0.00877 1.01162 D39 3.13297 0.00042 -0.01385 -0.00050 -0.01425 3.11871 D40 -1.10281 -0.00033 -0.00441 -0.00427 -0.00873 -1.11154 D41 1.10801 0.00042 -0.01503 0.00136 -0.01372 1.09429 D42 -3.12777 -0.00034 -0.00559 -0.00242 -0.00820 -3.13597 D43 -0.27769 0.00021 0.05737 0.03085 0.08826 -0.18943 D44 1.85515 0.00017 0.05513 0.03090 0.08602 1.94117 D45 -2.43111 0.00021 0.05497 0.03072 0.08584 -2.34528 D46 -0.50105 0.00002 -0.03642 -0.01669 -0.05338 -0.55443 D47 1.46363 -0.00037 -0.04770 -0.01310 -0.06097 1.40266 Item Value Threshold Converged? Maximum Force 0.001828 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.113084 0.001800 NO RMS Displacement 0.027401 0.001200 NO Predicted change in Energy=-9.867810D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.260714 -1.298809 0.389252 2 6 0 -1.965266 -1.720767 0.698518 3 6 0 -0.909033 -0.798230 0.721870 4 6 0 -1.159988 0.558372 0.428874 5 6 0 -2.460028 0.967415 0.104463 6 6 0 -3.508860 0.044092 0.090244 7 1 0 0.800914 -0.918069 2.022127 8 1 0 -4.076082 -2.020743 0.374987 9 1 0 -1.776599 -2.770354 0.915985 10 6 0 0.480008 -1.233983 1.014534 11 6 0 -0.060247 1.576418 0.487916 12 1 0 -2.658735 2.010260 -0.141110 13 1 0 -4.516199 0.371277 -0.160523 14 1 0 0.097361 1.924285 1.531839 15 16 0 1.598378 -0.482050 -0.231478 16 8 0 1.148780 -0.956720 -1.533824 17 8 0 1.230659 1.122380 0.057714 18 1 0 0.596805 -2.331020 0.969548 19 1 0 -0.258407 2.453391 -0.163580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397097 0.000000 3 C 2.427265 1.402586 0.000000 4 C 2.804236 2.432212 1.410388 0.000000 5 C 2.420326 2.797144 2.429873 1.400951 0.000000 6 C 1.397986 2.422273 2.804917 2.428241 1.397418 7 H 4.394094 3.169860 2.151499 2.926341 4.226847 8 H 1.089136 2.156434 3.412487 3.893372 3.407918 9 H 2.155339 1.088357 2.163245 3.420220 3.885430 10 C 3.793175 2.513202 1.484913 2.499024 3.783940 11 C 4.303447 3.813775 2.532612 1.499778 2.505368 12 H 3.404938 3.886700 3.419621 2.163124 1.089640 13 H 2.160482 3.409085 3.893329 3.412704 2.157182 14 H 4.792755 4.270275 3.013463 2.159438 3.081110 15 S 4.966203 3.885726 2.701102 3.021113 4.322553 16 O 4.822746 3.906968 3.057428 3.387934 4.405653 17 O 5.113170 4.325280 2.950954 2.484161 3.694235 18 H 4.035177 2.647654 2.162947 3.424505 4.579550 19 H 4.837197 4.591315 3.432255 2.180584 2.669664 6 7 8 9 10 6 C 0.000000 7 H 4.819967 0.000000 8 H 2.160177 5.264414 0.000000 9 H 3.406418 3.361263 2.478350 0.000000 10 C 4.289389 1.103643 4.667544 2.731744 0.000000 11 C 3.794614 3.052519 5.392518 4.692924 2.909907 12 H 2.154542 5.022338 4.303976 4.974925 4.659650 13 H 1.088423 5.890506 2.490428 4.305127 5.377704 14 H 4.314875 2.968896 5.858257 5.092213 3.223147 15 S 5.144337 2.429979 5.910573 4.235974 1.835402 16 O 5.033173 3.573135 5.663470 4.224769 2.649199 17 O 4.860741 2.864792 6.175872 4.993357 2.651684 18 H 4.823984 1.773701 4.720768 2.414318 1.104153 19 H 4.053960 4.155264 5.906147 5.545979 3.940804 11 12 13 14 15 11 C 0.000000 12 H 2.708511 0.000000 13 H 4.661367 2.477259 0.000000 14 H 1.111587 3.225247 5.153722 0.000000 15 S 2.739682 4.933841 6.174241 3.339579 0.000000 16 O 3.459186 5.023922 5.978421 4.336353 1.457242 17 O 1.434456 3.994402 5.799841 2.024959 1.671241 18 H 3.991461 5.538846 5.892561 4.321254 2.421631 19 H 1.110313 2.440993 4.739621 1.811344 3.474057 16 17 18 19 16 O 0.000000 17 O 2.619610 0.000000 18 H 2.908650 3.627559 0.000000 19 H 3.935302 2.009447 4.990586 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 -2.821315 -0.921336 -0.153269 2 6 0 -1.605110 -1.421140 0.318876 3 6 0 -0.511202 -0.562045 0.499346 4 6 0 -0.643477 0.809694 0.199297 5 6 0 -1.862919 1.297023 -0.288695 6 6 0 -2.950777 0.436622 -0.459140 7 1 0 0.998931 -0.794160 2.014130 8 1 0 -3.666824 -1.594314 -0.289028 9 1 0 -1.506966 -2.482027 0.541149 10 6 0 0.799049 -1.080916 0.967304 11 6 0 0.494070 1.761243 0.422621 12 1 0 -1.967599 2.352041 -0.540278 13 1 0 -3.895167 0.824442 -0.836483 14 1 0 0.529320 2.089062 1.484185 15 16 0 2.115417 -0.383291 -0.104700 16 8 0 1.818872 -0.818126 -1.463572 17 8 0 1.803366 1.236938 0.160875 18 1 0 0.858689 -2.182402 0.919082 19 1 0 0.435127 2.654632 -0.234019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9668340 0.7878605 0.6580350 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 344.4101364472 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004696 0.000853 0.000070 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.770330854435E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-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 0.000637103 -0.000625518 0.000245395 2 6 -0.000860512 -0.000127505 -0.000155453 3 6 -0.000139328 0.001308065 -0.000260132 4 6 0.000581721 -0.001177795 0.000397695 5 6 -0.000840971 -0.000046632 0.000004125 6 6 0.000364134 0.000814245 -0.000146969 7 1 0.000230330 0.000088894 0.000555682 8 1 -0.000062960 0.000080617 -0.000025262 9 1 0.000119423 0.000002648 -0.000011954 10 6 -0.000172613 -0.000847416 -0.000866579 11 6 -0.000034248 0.000759001 -0.000091293 12 1 0.000108032 -0.000025679 0.000060598 13 1 -0.000006261 -0.000100691 0.000032846 14 1 -0.000035883 0.000014385 -0.000349150 15 16 0.001386300 0.000745504 0.000272494 16 8 -0.000363088 0.000435879 -0.001128285 17 8 -0.000365533 -0.000314650 0.000206919 18 1 -0.000496419 -0.000710099 0.001289725 19 1 -0.000049229 -0.000273254 -0.000030402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386300 RMS 0.000536254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001548007 RMS 0.000344384 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= -1.31D-04 DEPred=-9.87D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 2.5372D+00 7.2085D-01 Trust test= 1.33D+00 RLast= 2.40D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00132 0.01134 0.01408 0.01563 0.01659 Eigenvalues --- 0.02130 0.02137 0.02143 0.02145 0.02147 Eigenvalues --- 0.02152 0.04769 0.06158 0.06472 0.07077 Eigenvalues --- 0.07901 0.09311 0.11299 0.12365 0.12407 Eigenvalues --- 0.15980 0.16000 0.16001 0.16021 0.17163 Eigenvalues --- 0.20759 0.21679 0.22000 0.22615 0.23718 Eigenvalues --- 0.24596 0.28702 0.31181 0.33354 0.33922 Eigenvalues --- 0.34502 0.34814 0.35091 0.35138 0.35190 Eigenvalues --- 0.35229 0.35476 0.37612 0.40370 0.42240 Eigenvalues --- 0.44426 0.46236 0.46402 0.50017 0.53569 Eigenvalues --- 0.79534 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.28491264D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.20653 -1.24663 -0.46802 1.05832 -0.55020 Iteration 1 RMS(Cart)= 0.02853245 RMS(Int)= 0.00091402 Iteration 2 RMS(Cart)= 0.00087653 RMS(Int)= 0.00057731 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00057731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64013 -0.00055 -0.00170 -0.00096 -0.00255 2.63758 R2 2.64181 0.00039 0.00117 0.00043 0.00177 2.64358 R3 2.05817 -0.00001 -0.00005 0.00000 -0.00005 2.05812 R4 2.65050 0.00037 0.00214 0.00113 0.00320 2.65371 R5 2.05670 0.00002 0.00032 -0.00002 0.00029 2.05699 R6 2.66525 -0.00066 -0.00209 -0.00192 -0.00394 2.66131 R7 2.80608 0.00042 -0.00055 0.00101 0.00086 2.80694 R8 2.64741 0.00035 0.00299 -0.00025 0.00264 2.65005 R9 2.83417 0.00004 0.00223 -0.00203 0.00005 2.83422 R10 2.64074 -0.00054 -0.00114 -0.00146 -0.00254 2.63820 R11 2.05912 -0.00006 0.00009 -0.00027 -0.00017 2.05895 R12 2.05682 -0.00003 -0.00023 -0.00002 -0.00025 2.05657 R13 2.08558 0.00060 0.00114 0.00054 0.00168 2.08726 R14 3.46841 0.00155 -0.00146 -0.00086 -0.00210 3.46631 R15 2.08655 0.00060 -0.00051 0.00056 0.00005 2.08659 R16 2.10060 -0.00033 -0.00018 -0.00050 -0.00068 2.09992 R17 2.71073 -0.00012 0.00021 -0.00023 -0.00046 2.71027 R18 2.09819 -0.00019 -0.00028 -0.00022 -0.00050 2.09768 R19 2.75379 0.00098 -0.00056 0.00074 0.00018 2.75397 R20 3.15819 -0.00007 -0.01148 0.00073 -0.01104 3.14715 A1 2.09677 -0.00001 -0.00039 -0.00041 -0.00071 2.09606 A2 2.09079 0.00011 0.00041 0.00102 0.00139 2.09218 A3 2.09560 -0.00010 -0.00001 -0.00062 -0.00068 2.09493 A4 2.09821 0.00000 0.00154 0.00015 0.00154 2.09975 A5 2.09005 0.00012 -0.00012 0.00047 0.00042 2.09048 A6 2.09490 -0.00012 -0.00141 -0.00063 -0.00197 2.09294 A7 2.08887 -0.00002 -0.00106 -0.00019 -0.00124 2.08762 A8 2.11146 -0.00029 -0.00625 -0.00103 -0.00662 2.10484 A9 2.08249 0.00031 0.00731 0.00130 0.00796 2.09045 A10 2.08755 0.00007 -0.00029 0.00006 0.00002 2.08758 A11 2.11094 0.00031 0.00941 0.00229 0.01054 2.12148 A12 2.08446 -0.00037 -0.00911 -0.00243 -0.01057 2.07389 A13 2.10125 -0.00004 0.00082 0.00048 0.00107 2.10232 A14 2.09538 -0.00009 -0.00033 -0.00118 -0.00140 2.09398 A15 2.08656 0.00013 -0.00049 0.00070 0.00033 2.08689 A16 2.09359 -0.00001 -0.00065 -0.00004 -0.00065 2.09294 A17 2.09707 -0.00010 0.00007 -0.00063 -0.00058 2.09649 A18 2.09250 0.00011 0.00058 0.00068 0.00124 2.09374 A19 1.94758 0.00009 -0.00219 0.00007 -0.00249 1.94509 A20 1.89227 -0.00041 0.00380 0.00052 0.00407 1.89635 A21 1.96328 -0.00027 -0.00231 0.00142 -0.00075 1.96253 A22 1.90218 -0.00014 0.00167 -0.00342 -0.00178 1.90039 A23 1.86590 -0.00043 -0.00104 -0.00200 -0.00285 1.86305 A24 1.89118 0.00121 0.00034 0.00333 0.00381 1.89499 A25 1.93196 -0.00002 0.00123 -0.00037 0.00144 1.93340 A26 2.01887 -0.00014 0.00303 0.00184 0.00227 2.02114 A27 1.96295 0.00002 -0.00069 -0.00333 -0.00347 1.95948 A28 1.82669 0.00000 -0.00743 0.00010 -0.00649 1.82020 A29 1.90623 0.00003 0.00148 0.00047 0.00175 1.90797 A30 1.80764 0.00011 0.00209 0.00160 0.00451 1.81215 A31 1.86009 0.00068 0.00050 0.00216 0.00305 1.86314 A32 1.71304 -0.00006 -0.00202 -0.00021 -0.00420 1.70883 A33 1.98174 -0.00079 0.00209 -0.00303 -0.00086 1.98088 A34 2.15769 0.00029 0.01149 -0.00023 0.00751 2.16519 D1 0.00944 -0.00001 0.00105 -0.00131 -0.00026 0.00918 D2 -3.12592 0.00000 0.00039 -0.00054 -0.00018 -3.12610 D3 -3.13955 -0.00001 0.00249 -0.00189 0.00061 -3.13894 D4 0.00828 0.00001 0.00183 -0.00112 0.00069 0.00897 D5 -0.00331 0.00000 0.00036 0.00017 0.00055 -0.00276 D6 3.13084 0.00002 0.00042 0.00100 0.00143 3.13227 D7 -3.13749 -0.00001 -0.00108 0.00075 -0.00033 -3.13782 D8 -0.00334 0.00001 -0.00102 0.00158 0.00055 -0.00279 D9 -0.00220 0.00001 -0.00103 -0.00009 -0.00114 -0.00334 D10 -3.11424 -0.00003 -0.00229 -0.00305 -0.00543 -3.11967 D11 3.13314 0.00000 -0.00036 -0.00085 -0.00121 3.13193 D12 0.02110 -0.00004 -0.00162 -0.00382 -0.00551 0.01559 D13 -0.01107 0.00001 -0.00038 0.00260 0.00224 -0.00883 D14 3.10754 -0.00004 0.00278 -0.00168 0.00138 3.10892 D15 3.10146 0.00003 0.00071 0.00548 0.00626 3.10772 D16 -0.06311 -0.00002 0.00387 0.00119 0.00539 -0.05772 D17 -1.86748 0.00002 0.02501 0.00299 0.02799 -1.83949 D18 2.32066 0.00040 0.02190 0.00684 0.02908 2.34975 D19 0.22960 -0.00066 0.02057 0.00146 0.02205 0.25165 D20 1.30356 -0.00001 0.02384 0.00006 0.02384 1.32740 D21 -0.79148 0.00037 0.02073 0.00391 0.02493 -0.76655 D22 -2.88254 -0.00069 0.01941 -0.00147 0.01790 -2.86465 D23 0.01726 -0.00003 0.00182 -0.00375 -0.00196 0.01530 D24 -3.12188 -0.00003 0.00151 -0.00329 -0.00178 -3.12366 D25 -3.10170 0.00002 -0.00172 0.00041 -0.00139 -3.10309 D26 0.04234 0.00001 -0.00203 0.00087 -0.00122 0.04112 D27 -1.44453 0.00001 -0.05142 -0.01227 -0.06343 -1.50796 D28 0.62893 -0.00010 -0.05797 -0.01114 -0.06925 0.55968 D29 2.70098 -0.00003 -0.05364 -0.01023 -0.06427 2.63670 D30 1.67412 -0.00004 -0.04805 -0.01651 -0.06415 1.60997 D31 -2.53560 -0.00014 -0.05459 -0.01539 -0.06998 -2.60558 D32 -0.46356 -0.00008 -0.05027 -0.01448 -0.06500 -0.52855 D33 -0.01011 0.00002 -0.00179 0.00237 0.00057 -0.00954 D34 3.13891 0.00000 -0.00185 0.00155 -0.00029 3.13861 D35 3.12905 0.00003 -0.00149 0.00192 0.00040 3.12944 D36 -0.00512 0.00001 -0.00154 0.00109 -0.00047 -0.00559 D37 -1.04131 0.00024 -0.00379 0.00170 -0.00241 -1.04372 D38 1.01162 -0.00044 -0.00225 -0.00101 -0.00411 1.00751 D39 3.11871 0.00046 -0.00415 0.00336 -0.00078 3.11794 D40 -1.11154 -0.00021 -0.00261 0.00065 -0.00248 -1.11402 D41 1.09429 0.00040 -0.00455 0.00576 0.00149 1.09578 D42 -3.13597 -0.00028 -0.00301 0.00305 -0.00021 -3.13618 D43 -0.18943 0.00037 0.08319 0.01553 0.09889 -0.09054 D44 1.94117 0.00027 0.08135 0.01625 0.09736 2.03853 D45 -2.34528 0.00034 0.08091 0.01744 0.09856 -2.24672 D46 -0.55443 -0.00013 -0.05319 -0.00962 -0.06245 -0.61688 D47 1.40266 0.00035 -0.05286 -0.00827 -0.06147 1.34119 Item Value Threshold Converged? Maximum Force 0.001548 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.122306 0.001800 NO RMS Displacement 0.028557 0.001200 NO Predicted change in Energy=-4.643048D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.263159 -1.297643 0.398050 2 6 0 -1.967559 -1.721799 0.697410 3 6 0 -0.907009 -0.801521 0.715398 4 6 0 -1.156721 0.553777 0.425342 5 6 0 -2.459695 0.966516 0.111522 6 6 0 -3.510391 0.047286 0.103042 7 1 0 0.792385 -0.959654 2.024236 8 1 0 -4.080851 -2.016984 0.388521 9 1 0 -1.778648 -2.772097 0.911988 10 6 0 0.478771 -1.250473 1.005875 11 6 0 -0.064562 1.580603 0.472542 12 1 0 -2.656675 2.010485 -0.130226 13 1 0 -4.518959 0.376851 -0.138935 14 1 0 0.056787 1.979922 1.502421 15 16 0 1.613458 -0.475015 -0.208942 16 8 0 1.179076 -0.913896 -1.528989 17 8 0 1.244789 1.116150 0.116385 18 1 0 0.589147 -2.347144 0.940019 19 1 0 -0.247439 2.421780 -0.228301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395745 0.000000 3 C 2.428640 1.404280 0.000000 4 C 2.804564 2.430993 1.408304 0.000000 5 C 2.419519 2.795086 2.429291 1.402347 0.000000 6 C 1.398924 2.421419 2.805896 2.429027 1.396073 7 H 4.382482 3.155728 2.150814 2.940399 4.236109 8 H 1.089111 2.156049 3.414304 3.893674 3.406780 9 H 2.154511 1.088511 2.163695 3.418341 3.883529 10 C 3.791268 2.510344 1.485368 2.503431 3.788071 11 C 4.303588 3.818092 2.538348 1.499804 2.498820 12 H 3.404498 3.884561 3.418156 2.163450 1.089548 13 H 2.160860 3.407851 3.894179 3.413847 2.156619 14 H 4.794175 4.295202 3.047086 2.160229 3.048651 15 S 4.982624 3.898670 2.704397 3.022354 4.332583 16 O 4.857386 3.938385 3.066212 3.380743 4.412242 17 O 5.121262 4.325590 2.943894 2.485753 3.707508 18 H 4.029323 2.643229 2.162843 3.424659 4.578448 19 H 4.829181 4.580939 3.422757 2.177953 2.669709 6 7 8 9 10 6 C 0.000000 7 H 4.818588 0.000000 8 H 2.160586 5.248041 0.000000 9 H 3.406207 3.336504 2.478780 0.000000 10 C 4.291002 1.104531 4.664634 2.723986 0.000000 11 C 3.789635 3.097582 5.392612 4.698639 2.931662 12 H 2.153461 5.035816 4.303240 4.972950 4.664289 13 H 1.088290 5.888626 2.490099 4.304604 5.379226 14 H 4.291632 3.074818 5.859699 5.128267 3.295464 15 S 5.159841 2.428192 5.929568 4.247288 1.834292 16 O 5.057520 3.574497 5.706179 4.261387 2.651272 17 O 4.873848 2.855438 6.184903 4.989251 2.641757 18 H 4.820793 1.772558 4.714026 2.405791 1.104178 19 H 4.049057 4.193954 5.897299 5.533645 3.941575 11 12 13 14 15 11 C 0.000000 12 H 2.695771 0.000000 13 H 4.654522 2.477284 0.000000 14 H 1.111230 3.166914 5.118725 0.000000 15 S 2.739660 4.941452 6.191697 3.373233 0.000000 16 O 3.431514 5.022105 6.005488 4.338567 1.457336 17 O 1.434212 4.010246 5.816575 2.019541 1.665401 18 H 4.009123 5.538025 5.888721 4.395817 2.423673 19 H 1.110047 2.446058 4.736623 1.811958 3.443071 16 17 18 19 16 O 0.000000 17 O 2.613936 0.000000 18 H 2.915170 3.619757 0.000000 19 H 3.854020 2.012517 4.980711 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 -2.831483 -0.917227 -0.152208 2 6 0 -1.613602 -1.423755 0.304193 3 6 0 -0.512966 -0.569937 0.481951 4 6 0 -0.642941 0.802270 0.193035 5 6 0 -1.866874 1.298070 -0.278924 6 6 0 -2.958954 0.444557 -0.445946 7 1 0 0.986771 -0.850815 1.997833 8 1 0 -3.681225 -1.585372 -0.285185 9 1 0 -1.516089 -2.486723 0.517375 10 6 0 0.793882 -1.106551 0.940771 11 6 0 0.491320 1.760063 0.406337 12 1 0 -1.969157 2.355624 -0.520238 13 1 0 -3.905877 0.838381 -0.810108 14 1 0 0.498747 2.135585 1.452167 15 16 0 2.122116 -0.383041 -0.096993 16 8 0 1.840913 -0.774635 -1.472277 17 8 0 1.806955 1.222443 0.213898 18 1 0 0.847986 -2.206773 0.864663 19 1 0 0.451768 2.621342 -0.292833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9797707 0.7838877 0.6550591 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 344.3375808113 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005560 0.001037 -0.000026 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.771366417864E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-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 0.000290762 -0.000377132 0.000149037 2 6 -0.000264318 -0.000116505 -0.000121652 3 6 -0.000274957 0.000060336 -0.000076821 4 6 0.000195181 -0.000302451 0.000474915 5 6 -0.000698340 -0.000027585 -0.000078433 6 6 0.000156808 0.000434535 -0.000061234 7 1 0.000173146 0.000127754 0.000285873 8 1 -0.000043333 0.000061690 -0.000039536 9 1 0.000071795 0.000040641 0.000018838 10 6 -0.000371343 -0.000577137 -0.000600429 11 6 0.000339103 0.000076615 -0.000333489 12 1 0.000056445 0.000045978 0.000039026 13 1 -0.000062177 -0.000073450 -0.000002442 14 1 0.000009611 0.000042769 -0.000148330 15 16 0.001557321 -0.000676519 0.000274258 16 8 -0.000472858 0.000160519 -0.001277220 17 8 -0.000135240 0.001807069 0.000565658 18 1 -0.000448080 -0.000665546 0.001025246 19 1 -0.000079526 -0.000041580 -0.000093267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001807069 RMS 0.000475716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001559670 RMS 0.000330435 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 10 11 12 DE= -1.04D-04 DEPred=-4.64D-05 R= 2.23D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 2.5372D+00 7.7880D-01 Trust test= 2.23D+00 RLast= 2.60D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00070 0.01177 0.01395 0.01549 0.01652 Eigenvalues --- 0.02130 0.02137 0.02143 0.02144 0.02148 Eigenvalues --- 0.02149 0.04666 0.05854 0.06348 0.07110 Eigenvalues --- 0.07799 0.09338 0.10785 0.12311 0.12394 Eigenvalues --- 0.15937 0.16000 0.16001 0.16003 0.17281 Eigenvalues --- 0.21311 0.21999 0.22040 0.22621 0.23933 Eigenvalues --- 0.24671 0.27353 0.31297 0.33335 0.33919 Eigenvalues --- 0.34500 0.34701 0.35104 0.35144 0.35228 Eigenvalues --- 0.35258 0.37461 0.39199 0.40374 0.42151 Eigenvalues --- 0.43730 0.45906 0.46360 0.50700 0.53053 Eigenvalues --- 0.79923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.08019951D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.87565 -0.69249 -0.26813 0.20638 -0.12141 Iteration 1 RMS(Cart)= 0.03805449 RMS(Int)= 0.00155349 Iteration 2 RMS(Cart)= 0.00155209 RMS(Int)= 0.00089346 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00089346 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63758 -0.00021 -0.00171 -0.00120 -0.00272 2.63485 R2 2.64358 0.00028 0.00174 0.00074 0.00279 2.64637 R3 2.05812 -0.00001 0.00003 -0.00010 -0.00007 2.05805 R4 2.65371 0.00008 0.00367 0.00029 0.00385 2.65755 R5 2.05699 -0.00002 0.00041 -0.00014 0.00027 2.05726 R6 2.66131 0.00011 -0.00300 -0.00027 -0.00352 2.65779 R7 2.80694 0.00019 0.00161 -0.00153 0.00063 2.80757 R8 2.65005 0.00051 0.00292 0.00185 0.00458 2.65464 R9 2.83422 0.00053 0.00014 0.00304 0.00270 2.83692 R10 2.63820 -0.00017 -0.00183 -0.00081 -0.00252 2.63568 R11 2.05895 0.00003 -0.00005 0.00015 0.00010 2.05904 R12 2.05657 0.00004 -0.00015 0.00008 -0.00007 2.05650 R13 2.08726 0.00035 0.00115 0.00075 0.00190 2.08916 R14 3.46631 0.00144 -0.00254 0.00039 -0.00164 3.46467 R15 2.08659 0.00056 0.00026 -0.00010 0.00016 2.08675 R16 2.09992 -0.00012 -0.00026 -0.00013 -0.00039 2.09953 R17 2.71027 -0.00006 -0.00041 0.00038 -0.00063 2.70964 R18 2.09768 0.00004 -0.00043 0.00061 0.00018 2.09786 R19 2.75397 0.00125 0.00046 0.00068 0.00113 2.75510 R20 3.14715 0.00156 -0.01206 0.00392 -0.00829 3.13886 A1 2.09606 0.00004 -0.00083 -0.00005 -0.00075 2.09531 A2 2.09218 0.00007 0.00130 0.00066 0.00189 2.09407 A3 2.09493 -0.00010 -0.00046 -0.00061 -0.00113 2.09379 A4 2.09975 0.00001 0.00170 0.00023 0.00162 2.10138 A5 2.09048 0.00008 0.00006 0.00059 0.00081 2.09128 A6 2.09294 -0.00009 -0.00176 -0.00082 -0.00243 2.09051 A7 2.08762 0.00010 -0.00130 0.00051 -0.00074 2.08688 A8 2.10484 -0.00023 -0.00665 -0.00217 -0.00751 2.09734 A9 2.09045 0.00013 0.00804 0.00170 0.00836 2.09880 A10 2.08758 -0.00016 -0.00028 -0.00102 -0.00079 2.08678 A11 2.12148 0.00025 0.01147 0.00332 0.01240 2.13388 A12 2.07389 -0.00009 -0.01121 -0.00220 -0.01154 2.06235 A13 2.10232 -0.00001 0.00139 0.00033 0.00127 2.10358 A14 2.09398 -0.00006 -0.00133 -0.00064 -0.00174 2.09224 A15 2.08689 0.00008 -0.00006 0.00031 0.00048 2.08736 A16 2.09294 0.00003 -0.00065 0.00000 -0.00059 2.09235 A17 2.09649 -0.00011 -0.00040 -0.00072 -0.00115 2.09533 A18 2.09374 0.00007 0.00106 0.00072 0.00175 2.09549 A19 1.94509 0.00008 -0.00215 -0.00111 -0.00368 1.94142 A20 1.89635 -0.00012 0.00432 0.00200 0.00625 1.90260 A21 1.96253 -0.00036 -0.00047 -0.00098 -0.00109 1.96144 A22 1.90039 -0.00025 -0.00101 -0.00279 -0.00402 1.89637 A23 1.86305 -0.00029 -0.00126 -0.00212 -0.00339 1.85967 A24 1.89499 0.00095 0.00055 0.00503 0.00581 1.90080 A25 1.93340 -0.00012 0.00082 -0.00011 0.00174 1.93514 A26 2.02114 0.00035 0.00467 0.00308 0.00338 2.02453 A27 1.95948 -0.00007 -0.00378 -0.00153 -0.00441 1.95507 A28 1.82020 -0.00017 -0.00812 -0.00237 -0.00909 1.81111 A29 1.90797 0.00003 0.00190 -0.00049 0.00114 1.90911 A30 1.81215 -0.00003 0.00446 0.00134 0.00719 1.81935 A31 1.86314 0.00034 0.00135 0.00197 0.00380 1.86694 A32 1.70883 0.00013 -0.00468 0.00069 -0.00632 1.70251 A33 1.98088 -0.00054 0.00288 -0.00403 -0.00107 1.97981 A34 2.16519 -0.00047 0.00860 -0.00192 0.00129 2.16648 D1 0.00918 -0.00001 -0.00036 0.00009 -0.00025 0.00893 D2 -3.12610 -0.00001 -0.00046 -0.00045 -0.00097 -3.12707 D3 -3.13894 -0.00001 0.00069 -0.00055 0.00018 -3.13875 D4 0.00897 -0.00001 0.00059 -0.00109 -0.00054 0.00843 D5 -0.00276 0.00000 0.00044 0.00051 0.00100 -0.00176 D6 3.13227 0.00000 0.00146 -0.00041 0.00103 3.13330 D7 -3.13782 0.00000 -0.00063 0.00115 0.00056 -3.13726 D8 -0.00279 0.00001 0.00039 0.00022 0.00059 -0.00221 D9 -0.00334 0.00001 -0.00078 -0.00049 -0.00136 -0.00470 D10 -3.11967 -0.00001 -0.00495 -0.00228 -0.00738 -3.12705 D11 3.13193 0.00001 -0.00067 0.00006 -0.00063 3.13130 D12 0.01559 -0.00001 -0.00484 -0.00173 -0.00665 0.00895 D13 -0.00883 0.00000 0.00185 0.00029 0.00223 -0.00660 D14 3.10892 -0.00001 -0.00051 0.00562 0.00548 3.11440 D15 3.10772 0.00001 0.00573 0.00201 0.00802 3.11574 D16 -0.05772 0.00000 0.00338 0.00735 0.01127 -0.04645 D17 -1.83949 -0.00001 0.03167 0.00274 0.03448 -1.80501 D18 2.34975 0.00033 0.03146 0.00559 0.03769 2.38744 D19 0.25165 -0.00056 0.02819 -0.00144 0.02684 0.27849 D20 1.32740 -0.00002 0.02764 0.00096 0.02855 1.35595 D21 -0.76655 0.00031 0.02744 0.00381 0.03176 -0.73479 D22 -2.86465 -0.00058 0.02416 -0.00322 0.02091 -2.84373 D23 0.01530 -0.00001 -0.00177 0.00031 -0.00149 0.01381 D24 -3.12366 -0.00002 -0.00186 0.00034 -0.00148 -3.12514 D25 -3.10309 -0.00001 0.00032 -0.00495 -0.00493 -3.10803 D26 0.04112 -0.00002 0.00023 -0.00492 -0.00491 0.03621 D27 -1.50796 -0.00006 -0.06776 -0.02110 -0.08847 -1.59643 D28 0.55968 -0.00013 -0.07448 -0.02215 -0.09671 0.46297 D29 2.63670 0.00004 -0.06810 -0.01929 -0.08807 2.54863 D30 1.60997 -0.00006 -0.06999 -0.01579 -0.08513 1.52484 D31 -2.60558 -0.00013 -0.07671 -0.01684 -0.09337 -2.69895 D32 -0.52855 0.00003 -0.07033 -0.01398 -0.08473 -0.61328 D33 -0.00954 0.00001 0.00064 -0.00072 -0.00012 -0.00965 D34 3.13861 0.00000 -0.00037 0.00021 -0.00014 3.13848 D35 3.12944 0.00002 0.00073 -0.00075 -0.00014 3.12930 D36 -0.00559 0.00001 -0.00028 0.00018 -0.00016 -0.00575 D37 -1.04372 0.00023 -0.00239 0.00199 -0.00088 -1.04460 D38 1.00751 -0.00020 -0.00075 -0.00151 -0.00347 1.00404 D39 3.11794 0.00035 -0.00176 0.00381 0.00225 3.12019 D40 -1.11402 -0.00008 -0.00012 0.00032 -0.00034 -1.11436 D41 1.09578 0.00031 -0.00004 0.00511 0.00530 1.10108 D42 -3.13618 -0.00012 0.00160 0.00162 0.00271 -3.13347 D43 -0.09054 0.00032 0.11093 0.02514 0.13604 0.04550 D44 2.03853 0.00025 0.10896 0.02513 0.13365 2.17218 D45 -2.24672 0.00021 0.10970 0.02420 0.13417 -2.11255 D46 -0.61688 -0.00004 -0.07288 -0.01301 -0.08562 -0.70250 D47 1.34119 0.00024 -0.07279 -0.01173 -0.08496 1.25623 Item Value Threshold Converged? Maximum Force 0.001560 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.158037 0.001800 NO RMS Displacement 0.037982 0.001200 NO Predicted change in Energy=-6.726957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.267087 -1.296945 0.409359 2 6 0 -1.971057 -1.724313 0.695275 3 6 0 -0.905432 -0.806691 0.706904 4 6 0 -1.153071 0.548179 0.422163 5 6 0 -2.460371 0.965649 0.122043 6 6 0 -3.513403 0.051088 0.120820 7 1 0 0.779947 -1.011078 2.024871 8 1 0 -4.087687 -2.012961 0.404811 9 1 0 -1.781676 -2.775508 0.905727 10 6 0 0.476408 -1.270784 0.994033 11 6 0 -0.067389 1.584586 0.451289 12 1 0 -2.655422 2.011247 -0.114396 13 1 0 -4.523701 0.383278 -0.109926 14 1 0 0.006774 2.052109 1.456420 15 16 0 1.632816 -0.464887 -0.178438 16 8 0 1.217958 -0.854468 -1.520711 17 8 0 1.261522 1.110025 0.196740 18 1 0 0.579600 -2.366380 0.902304 19 1 0 -0.225983 2.375002 -0.311931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394305 0.000000 3 C 2.430288 1.406315 0.000000 4 C 2.806014 2.430619 1.406441 0.000000 5 C 2.419230 2.793549 2.429216 1.404773 0.000000 6 C 1.400399 2.420924 2.807275 2.430859 1.394741 7 H 4.366931 3.137603 2.149258 2.955759 4.245923 8 H 1.089074 2.155877 3.416591 3.895088 3.405912 9 H 2.153829 1.088654 2.164157 3.416998 3.882144 10 C 3.788969 2.506996 1.485700 2.508159 3.792976 11 C 4.306164 3.825218 2.546736 1.501231 2.493561 12 H 3.404789 3.883082 3.417276 2.164607 1.089598 13 H 2.161454 3.406799 3.895525 3.416352 2.156455 14 H 4.799029 4.330418 3.092998 2.162576 3.007950 15 S 5.004686 3.916303 2.709863 3.024598 4.346366 16 O 4.902712 3.979578 3.077878 3.371047 4.420585 17 O 5.132934 4.327999 2.937644 2.489326 3.725440 18 H 4.022896 2.638364 2.162436 3.424520 4.577406 19 H 4.822009 4.567727 3.409230 2.176159 2.677143 6 7 8 9 10 6 C 0.000000 7 H 4.815232 0.000000 8 H 2.161192 5.227066 0.000000 9 H 3.406553 3.305693 2.479936 0.000000 10 C 4.292836 1.105536 4.661434 2.714947 0.000000 11 C 3.786270 3.151445 5.395118 4.706986 2.956928 12 H 2.152599 5.051007 4.302931 4.971631 4.669979 13 H 1.088254 5.884749 2.489383 4.304438 5.381053 14 H 4.263750 3.209992 5.864750 5.177616 3.387621 15 S 5.180671 2.424929 5.954902 4.262996 1.833423 16 O 5.089247 3.575966 5.761910 4.309965 2.654648 17 O 4.891525 2.841312 6.197610 4.986089 2.630652 18 H 4.817421 1.771197 4.707013 2.396460 1.104261 19 H 4.049072 4.235336 5.889032 5.516396 3.935816 11 12 13 14 15 11 C 0.000000 12 H 2.683274 0.000000 13 H 4.649390 2.478058 0.000000 14 H 1.111021 3.091346 5.075790 0.000000 15 S 2.736347 4.952205 6.215045 3.413510 0.000000 16 O 3.389673 5.019275 6.040611 4.333414 1.457936 17 O 1.433878 4.031309 5.838751 2.012141 1.661014 18 H 4.028913 5.537388 5.884633 4.489791 2.427538 19 H 1.110142 2.464450 4.741113 1.812595 3.396752 16 17 18 19 16 O 0.000000 17 O 2.609745 0.000000 18 H 2.926497 3.612233 0.000000 19 H 3.738395 2.017817 4.960245 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 -2.845959 -0.910342 -0.150502 2 6 0 -1.626074 -1.426870 0.284428 3 6 0 -0.516446 -0.580628 0.458564 4 6 0 -0.641814 0.793346 0.185516 5 6 0 -1.871638 1.301040 -0.265224 6 6 0 -2.969949 0.456808 -0.427353 7 1 0 0.970001 -0.922521 1.972794 8 1 0 -3.701585 -1.571466 -0.280509 9 1 0 -1.530187 -2.492480 0.485549 10 6 0 0.785963 -1.139376 0.904472 11 6 0 0.492712 1.756414 0.383106 12 1 0 -1.970145 2.362003 -0.492995 13 1 0 -3.919938 0.858677 -0.774222 14 1 0 0.465770 2.196013 1.403103 15 16 0 2.130625 -0.384520 -0.087251 16 8 0 1.868415 -0.716915 -1.482362 17 8 0 1.811640 1.202521 0.284927 18 1 0 0.832612 -2.237080 0.793729 19 1 0 0.482261 2.571977 -0.369996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9960437 0.7784954 0.6510566 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 344.1967114284 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.007412 0.001278 0.000340 Ang= -0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.772342766401E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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 -0.000003555 0.000216619 -0.000032991 2 6 0.000303899 0.000139947 -0.000054461 3 6 -0.000564747 -0.000647489 0.000001189 4 6 -0.000338534 0.000776679 0.000276815 5 6 0.000070115 -0.000249679 0.000066717 6 6 0.000232724 -0.000164556 0.000045707 7 1 0.000127616 0.000143135 0.000098784 8 1 0.000007047 0.000043474 -0.000028213 9 1 -0.000003518 0.000075338 0.000017289 10 6 -0.000358154 -0.000319230 -0.000385548 11 6 0.000270574 -0.000780337 -0.000509357 12 1 0.000043527 0.000006025 0.000054505 13 1 -0.000034049 -0.000025808 -0.000000383 14 1 -0.000051708 0.000052696 0.000003377 15 16 0.001621470 -0.002349531 0.000106651 16 8 -0.000502807 0.000093789 -0.001135976 17 8 -0.000356615 0.003570710 0.000959634 18 1 -0.000308397 -0.000526163 0.000624761 19 1 -0.000154887 -0.000055618 -0.000108500 ------------------------------------------------------------------- Cartesian Forces: Max 0.003570710 RMS 0.000695228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003015055 RMS 0.000392825 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 12 13 DE= -9.76D-05 DEPred=-6.73D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 2.5372D+00 1.0563D+00 Trust test= 1.45D+00 RLast= 3.52D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00032 0.01148 0.01425 0.01533 0.01654 Eigenvalues --- 0.02131 0.02138 0.02143 0.02144 0.02147 Eigenvalues --- 0.02149 0.04675 0.05778 0.06347 0.07117 Eigenvalues --- 0.07772 0.09386 0.10760 0.12336 0.12434 Eigenvalues --- 0.15968 0.16000 0.16003 0.16005 0.17346 Eigenvalues --- 0.21205 0.21832 0.22000 0.22622 0.24046 Eigenvalues --- 0.24695 0.28052 0.31875 0.33329 0.33923 Eigenvalues --- 0.34499 0.34697 0.35107 0.35145 0.35230 Eigenvalues --- 0.35259 0.37532 0.39115 0.42034 0.42859 Eigenvalues --- 0.44105 0.45874 0.46587 0.50859 0.55608 Eigenvalues --- 0.78552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.62765126D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.49721 -0.06594 -0.42074 0.18693 -0.19746 Iteration 1 RMS(Cart)= 0.05216287 RMS(Int)= 0.00297827 Iteration 2 RMS(Cart)= 0.00292576 RMS(Int)= 0.00173055 Iteration 3 RMS(Cart)= 0.00000771 RMS(Int)= 0.00173055 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00173055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63485 -0.00008 -0.00272 -0.00035 -0.00268 2.63217 R2 2.64637 -0.00029 0.00171 0.00057 0.00290 2.64927 R3 2.05805 -0.00003 -0.00013 0.00000 -0.00013 2.05792 R4 2.65755 -0.00042 0.00305 0.00141 0.00423 2.66178 R5 2.05726 -0.00007 0.00024 0.00005 0.00029 2.05755 R6 2.65779 0.00041 -0.00388 0.00057 -0.00390 2.65388 R7 2.80757 0.00010 -0.00020 0.00134 0.00229 2.80985 R8 2.65464 -0.00029 0.00341 0.00105 0.00408 2.65871 R9 2.83692 0.00001 0.00110 0.00115 0.00116 2.83807 R10 2.63568 -0.00014 -0.00256 -0.00061 -0.00294 2.63273 R11 2.05904 -0.00001 0.00003 0.00004 0.00007 2.05911 R12 2.05650 0.00002 -0.00019 0.00012 -0.00007 2.05643 R13 2.08916 0.00016 0.00093 0.00122 0.00214 2.09130 R14 3.46467 0.00101 -0.00139 -0.00185 -0.00214 3.46253 R15 2.08675 0.00044 -0.00010 0.00039 0.00029 2.08704 R16 2.09953 0.00002 0.00010 -0.00003 0.00007 2.09960 R17 2.70964 -0.00018 -0.00015 -0.00093 -0.00232 2.70732 R18 2.09786 0.00006 0.00022 0.00016 0.00038 2.09825 R19 2.75510 0.00116 0.00054 0.00089 0.00143 2.75653 R20 3.13886 0.00302 -0.01317 0.00790 -0.00548 3.13338 A1 2.09531 0.00002 -0.00094 -0.00024 -0.00092 2.09439 A2 2.09407 0.00003 0.00135 0.00095 0.00216 2.09623 A3 2.09379 -0.00004 -0.00041 -0.00070 -0.00124 2.09256 A4 2.10138 -0.00002 0.00206 0.00026 0.00172 2.10310 A5 2.09128 0.00003 0.00014 0.00028 0.00072 2.09200 A6 2.09051 0.00000 -0.00220 -0.00054 -0.00244 2.08807 A7 2.08688 0.00007 -0.00119 0.00000 -0.00112 2.08577 A8 2.09734 -0.00014 -0.00843 -0.00200 -0.00788 2.08946 A9 2.09880 0.00008 0.00976 0.00202 0.00910 2.10790 A10 2.08678 -0.00019 -0.00068 -0.00083 -0.00042 2.08636 A11 2.13388 0.00029 0.01392 0.00456 0.01357 2.14745 A12 2.06235 -0.00010 -0.01324 -0.00362 -0.01306 2.04929 A13 2.10358 0.00006 0.00159 0.00069 0.00136 2.10494 A14 2.09224 -0.00008 -0.00137 -0.00111 -0.00202 2.09022 A15 2.08736 0.00002 -0.00022 0.00041 0.00066 2.08802 A16 2.09235 0.00007 -0.00084 0.00014 -0.00060 2.09174 A17 2.09533 -0.00007 -0.00037 -0.00084 -0.00126 2.09407 A18 2.09549 0.00000 0.00121 0.00070 0.00187 2.09735 A19 1.94142 0.00007 -0.00277 -0.00171 -0.00506 1.93636 A20 1.90260 0.00000 0.00605 0.00291 0.00864 1.91124 A21 1.96144 -0.00028 -0.00164 0.00013 -0.00085 1.96059 A22 1.89637 -0.00022 -0.00320 -0.00292 -0.00649 1.88988 A23 1.85967 -0.00014 -0.00063 -0.00270 -0.00337 1.85630 A24 1.90080 0.00059 0.00202 0.00417 0.00673 1.90753 A25 1.93514 -0.00023 0.00094 -0.00003 0.00307 1.93821 A26 2.02453 0.00069 0.00524 0.00409 0.00072 2.02525 A27 1.95507 -0.00026 -0.00458 -0.00347 -0.00638 1.94869 A28 1.81111 -0.00024 -0.01007 -0.00301 -0.01037 1.80075 A29 1.90911 0.00009 0.00169 -0.00015 0.00104 1.91015 A30 1.81935 -0.00005 0.00671 0.00265 0.01217 1.83151 A31 1.86694 0.00010 -0.00143 0.00459 0.00381 1.87075 A32 1.70251 0.00012 -0.00522 -0.00181 -0.01148 1.69103 A33 1.97981 -0.00042 0.00411 -0.00583 -0.00142 1.97840 A34 2.16648 -0.00097 0.00604 -0.00477 -0.00887 2.15761 D1 0.00893 -0.00001 -0.00031 -0.00071 -0.00098 0.00795 D2 -3.12707 0.00000 -0.00061 -0.00089 -0.00158 -3.12865 D3 -3.13875 -0.00002 0.00015 -0.00021 0.00001 -3.13875 D4 0.00843 -0.00001 -0.00015 -0.00039 -0.00059 0.00784 D5 -0.00176 -0.00001 0.00042 0.00094 0.00144 -0.00032 D6 3.13330 0.00000 0.00085 0.00112 0.00195 3.13525 D7 -3.13726 0.00000 -0.00005 0.00043 0.00044 -3.13682 D8 -0.00221 0.00001 0.00038 0.00061 0.00096 -0.00125 D9 -0.00470 0.00003 -0.00050 -0.00026 -0.00093 -0.00563 D10 -3.12705 0.00005 -0.00694 -0.00156 -0.00867 -3.13572 D11 3.13130 0.00002 -0.00019 -0.00007 -0.00032 3.13098 D12 0.00895 0.00003 -0.00663 -0.00138 -0.00806 0.00089 D13 -0.00660 -0.00003 0.00121 0.00099 0.00237 -0.00423 D14 3.11440 -0.00002 0.00088 0.00672 0.00834 3.12273 D15 3.11574 -0.00005 0.00728 0.00226 0.01000 3.12574 D16 -0.04645 -0.00004 0.00695 0.00799 0.01597 -0.03048 D17 -1.80501 -0.00006 0.03920 0.00744 0.04675 -1.75826 D18 2.38744 0.00017 0.04095 0.01023 0.05238 2.43982 D19 0.27849 -0.00039 0.03534 0.00290 0.03843 0.31692 D20 1.35595 -0.00005 0.03293 0.00614 0.03903 1.39498 D21 -0.73479 0.00019 0.03469 0.00894 0.04466 -0.69013 D22 -2.84373 -0.00037 0.02908 0.00160 0.03071 -2.81302 D23 0.01381 0.00001 -0.00110 -0.00076 -0.00192 0.01189 D24 -3.12514 -0.00001 -0.00106 -0.00114 -0.00214 -3.12728 D25 -3.10803 -0.00001 -0.00105 -0.00636 -0.00786 -3.11589 D26 0.03621 -0.00003 -0.00101 -0.00673 -0.00808 0.02813 D27 -1.59643 -0.00016 -0.08634 -0.03735 -0.12301 -1.71944 D28 0.46297 -0.00017 -0.09516 -0.03850 -0.13377 0.32919 D29 2.54863 0.00007 -0.08595 -0.03467 -0.12202 2.42661 D30 1.52484 -0.00015 -0.08655 -0.03167 -0.11702 1.40782 D31 -2.69895 -0.00016 -0.09537 -0.03281 -0.12779 -2.82674 D32 -0.61328 0.00008 -0.08616 -0.02899 -0.11604 -0.72932 D33 -0.00965 0.00001 0.00030 -0.00020 0.00002 -0.00963 D34 3.13848 0.00000 -0.00012 -0.00038 -0.00048 3.13799 D35 3.12930 0.00003 0.00025 0.00017 0.00024 3.12954 D36 -0.00575 0.00002 -0.00017 -0.00001 -0.00027 -0.00602 D37 -1.04460 0.00023 -0.00501 0.00530 -0.00046 -1.04506 D38 1.00404 -0.00015 -0.00314 -0.00039 -0.00557 0.99847 D39 3.12019 0.00029 -0.00338 0.00740 0.00447 3.12465 D40 -1.11436 -0.00009 -0.00151 0.00171 -0.00065 -1.11501 D41 1.10108 0.00026 -0.00199 0.00994 0.00838 1.10946 D42 -3.13347 -0.00012 -0.00011 0.00425 0.00326 -3.13020 D43 0.04550 0.00020 0.13796 0.04983 0.18718 0.23268 D44 2.17218 0.00015 0.13501 0.05001 0.18396 2.35614 D45 -2.11255 0.00013 0.13563 0.04969 0.18566 -1.92689 D46 -0.70250 0.00005 -0.08806 -0.03033 -0.11741 -0.81991 D47 1.25623 0.00010 -0.09103 -0.02793 -0.11949 1.13674 Item Value Threshold Converged? Maximum Force 0.003015 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.213312 0.001800 NO RMS Displacement 0.052000 0.001200 NO Predicted change in Energy=-7.207477D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.272808 -1.295297 0.424678 2 6 0 -1.976197 -1.727605 0.693074 3 6 0 -0.904129 -0.813990 0.695443 4 6 0 -1.149200 0.540674 0.417787 5 6 0 -2.460814 0.964801 0.136287 6 6 0 -3.517167 0.056502 0.144775 7 1 0 0.763645 -1.077786 2.022480 8 1 0 -4.097304 -2.006727 0.427126 9 1 0 -1.787173 -2.780063 0.898266 10 6 0 0.474177 -1.295668 0.976796 11 6 0 -0.070499 1.585622 0.422279 12 1 0 -2.653005 2.012599 -0.092800 13 1 0 -4.529410 0.392883 -0.070694 14 1 0 -0.059355 2.143584 1.383011 15 16 0 1.657614 -0.447772 -0.135785 16 8 0 1.268680 -0.769377 -1.504392 17 8 0 1.273533 1.102528 0.309619 18 1 0 0.571301 -2.388282 0.848382 19 1 0 -0.189142 2.300520 -0.418976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392885 0.000000 3 C 2.432203 1.408555 0.000000 4 C 2.807232 2.429979 1.404375 0.000000 5 C 2.418790 2.791758 2.428995 1.406931 0.000000 6 C 1.401933 2.420384 2.808729 2.432329 1.393183 7 H 4.346635 3.113891 2.147577 2.975471 4.257583 8 H 1.089006 2.155861 3.419208 3.896237 3.404800 9 H 2.153121 1.088808 2.164797 3.415431 3.880516 10 C 3.787444 2.504277 1.486910 2.513961 3.798730 11 C 4.307492 3.831774 2.554936 1.501843 2.486125 12 H 3.405013 3.881339 3.416065 2.165339 1.089633 13 H 2.162034 3.405687 3.896944 3.418520 2.156159 14 H 4.803184 4.374516 3.151767 2.165349 2.951415 15 S 5.034032 3.940756 2.718011 3.026826 4.362434 16 O 4.962158 4.034387 3.092307 3.355167 4.428128 17 O 5.141208 4.326365 2.926451 2.489380 3.740903 18 H 4.018871 2.636354 2.163026 3.424080 4.576457 19 H 4.811512 4.544889 3.384274 2.172313 2.693132 6 7 8 9 10 6 C 0.000000 7 H 4.810170 0.000000 8 H 2.161758 5.199703 0.000000 9 H 3.406865 3.266233 2.481275 0.000000 10 C 4.295515 1.106670 4.658990 2.706160 0.000000 11 C 3.780838 3.217170 5.396310 4.715161 2.984292 12 H 2.151635 5.069358 4.302477 4.970059 4.676317 13 H 1.088217 5.878833 2.488507 4.304223 5.383709 14 H 4.224405 3.385775 5.868886 5.240480 3.504015 15 S 5.206857 2.419547 5.988847 4.286654 1.832290 16 O 5.128952 3.576171 5.835716 4.376512 2.657915 17 O 4.906337 2.819157 6.207025 4.978849 2.614467 18 H 4.815351 1.770000 4.703076 2.391314 1.104413 19 H 4.053292 4.275683 5.877244 5.486452 3.914173 11 12 13 14 15 11 C 0.000000 12 H 2.667763 0.000000 13 H 4.641933 2.478883 0.000000 14 H 1.111058 2.987005 5.015935 0.000000 15 S 2.726262 4.963538 6.244214 3.459747 0.000000 16 O 3.324377 5.011147 6.084750 4.311161 1.458692 17 O 1.432652 4.050663 5.858530 2.003136 1.658112 18 H 4.047886 5.536220 5.881908 4.606665 2.431920 19 H 1.110345 2.501982 4.753768 1.813458 3.323224 16 17 18 19 16 O 0.000000 17 O 2.606662 0.000000 18 H 2.939853 3.601270 0.000000 19 H 3.567581 2.026192 4.916232 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 -2.865171 -0.899529 -0.147966 2 6 0 -1.643060 -1.430746 0.257474 3 6 0 -0.521198 -0.595801 0.425748 4 6 0 -0.639758 0.780897 0.174919 5 6 0 -1.875653 1.305432 -0.245656 6 6 0 -2.982940 0.474332 -0.401052 7 1 0 0.949218 -1.018696 1.932773 8 1 0 -3.729073 -1.550566 -0.273497 9 1 0 -1.551014 -2.499893 0.441742 10 6 0 0.776932 -1.182429 0.851926 11 6 0 0.497127 1.746245 0.351350 12 1 0 -1.968201 2.370912 -0.454195 13 1 0 -3.936364 0.888121 -0.723505 14 1 0 0.426859 2.271408 1.327934 15 16 0 2.142034 -0.385681 -0.074886 16 8 0 1.904150 -0.635591 -1.492185 17 8 0 1.809755 1.173070 0.382520 18 1 0 0.816407 -2.274575 0.692599 19 1 0 0.530710 2.493949 -0.468819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0197334 0.7720129 0.6465380 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 344.1000397255 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.010500 0.001670 0.000505 Ang= -1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.773413723780E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-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 -0.000253448 0.000845798 -0.000165644 2 6 0.001009162 0.000419028 -0.000011707 3 6 -0.000536281 -0.001734481 0.000160081 4 6 -0.001195114 0.001449786 0.000290706 5 6 0.000571433 -0.000312982 0.000139948 6 6 0.000118705 -0.000909538 0.000139860 7 1 0.000012010 0.000105042 -0.000004958 8 1 0.000072769 0.000008492 -0.000019933 9 1 -0.000070625 0.000129004 0.000017910 10 6 -0.000639344 -0.000141529 -0.000245309 11 6 0.000528520 -0.000954014 -0.000576625 12 1 -0.000005328 -0.000008079 0.000054276 13 1 -0.000010479 0.000020324 -0.000015345 14 1 -0.000103105 0.000079063 0.000070323 15 16 0.001749459 -0.004486170 0.000069772 16 8 -0.000475844 0.000193174 -0.001191670 17 8 -0.000384657 0.005595040 0.001265184 18 1 -0.000240590 -0.000275716 0.000168657 19 1 -0.000147247 -0.000022242 -0.000145525 ------------------------------------------------------------------- Cartesian Forces: Max 0.005595040 RMS 0.001111754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004809575 RMS 0.000579549 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 13 14 DE= -1.07D-04 DEPred=-7.21D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 4.86D-01 DXNew= 2.5372D+00 1.4572D+00 Trust test= 1.49D+00 RLast= 4.86D-01 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00014 0.01158 0.01442 0.01521 0.01659 Eigenvalues --- 0.02131 0.02138 0.02143 0.02145 0.02147 Eigenvalues --- 0.02150 0.04697 0.05630 0.06382 0.07093 Eigenvalues --- 0.07862 0.09445 0.10803 0.12349 0.12430 Eigenvalues --- 0.16000 0.16002 0.16004 0.16027 0.17454 Eigenvalues --- 0.20839 0.21438 0.22001 0.22615 0.24141 Eigenvalues --- 0.24763 0.28033 0.32399 0.33335 0.33921 Eigenvalues --- 0.34503 0.34710 0.35109 0.35144 0.35230 Eigenvalues --- 0.35258 0.37594 0.39270 0.42177 0.42834 Eigenvalues --- 0.45669 0.46310 0.46829 0.51728 0.62290 Eigenvalues --- 0.79314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.00747895D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.42106 1.77967 0.76065 -0.53712 -0.58214 Iteration 1 RMS(Cart)= 0.00904762 RMS(Int)= 0.00227588 Iteration 2 RMS(Cart)= 0.00009143 RMS(Int)= 0.00227457 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00227457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63217 0.00003 -0.00008 -0.00121 -0.00078 2.63139 R2 2.64927 -0.00085 -0.00038 0.00097 0.00143 2.65070 R3 2.05792 -0.00006 0.00021 -0.00020 0.00001 2.05793 R4 2.66178 -0.00107 0.00139 0.00042 0.00149 2.66328 R5 2.05755 -0.00013 0.00041 -0.00022 0.00018 2.05773 R6 2.65388 0.00099 -0.00065 -0.00081 -0.00232 2.65157 R7 2.80985 -0.00038 -0.00130 0.00058 0.00061 2.81046 R8 2.65871 -0.00063 0.00068 0.00113 0.00131 2.66002 R9 2.83807 0.00043 0.00023 0.00054 -0.00055 2.83752 R10 2.63273 0.00008 0.00043 -0.00156 -0.00081 2.63193 R11 2.05911 -0.00002 -0.00003 0.00005 0.00002 2.05912 R12 2.05643 0.00002 -0.00021 0.00012 -0.00008 2.05635 R13 2.09130 0.00002 -0.00065 0.00102 0.00037 2.09167 R14 3.46253 0.00069 0.00038 -0.00158 -0.00014 3.46239 R15 2.08704 0.00023 -0.00067 0.00057 -0.00010 2.08694 R16 2.09960 0.00010 -0.00047 0.00030 -0.00017 2.09943 R17 2.70732 -0.00001 0.00287 -0.00177 -0.00021 2.70711 R18 2.09825 0.00011 -0.00071 0.00062 -0.00008 2.09816 R19 2.75653 0.00120 -0.00235 0.00224 -0.00011 2.75642 R20 3.13338 0.00481 -0.01651 0.00846 -0.00807 3.12531 A1 2.09439 0.00007 -0.00020 -0.00031 -0.00018 2.09421 A2 2.09623 -0.00007 -0.00072 0.00135 0.00046 2.09669 A3 2.09256 0.00000 0.00093 -0.00104 -0.00027 2.09228 A4 2.10310 0.00003 0.00119 -0.00006 0.00030 2.10340 A5 2.09200 -0.00006 -0.00102 0.00095 0.00035 2.09236 A6 2.08807 0.00003 -0.00018 -0.00089 -0.00066 2.08741 A7 2.08577 0.00009 -0.00132 0.00076 -0.00039 2.08538 A8 2.08946 -0.00030 -0.00278 -0.00171 -0.00097 2.08849 A9 2.10790 0.00021 0.00419 0.00098 0.00138 2.10928 A10 2.08636 -0.00034 0.00027 -0.00104 0.00063 2.08699 A11 2.14745 0.00024 0.00334 0.00476 0.00168 2.14913 A12 2.04929 0.00010 -0.00375 -0.00364 -0.00234 2.04695 A13 2.10494 0.00008 0.00064 0.00047 -0.00010 2.10485 A14 2.09022 -0.00004 0.00057 -0.00134 -0.00016 2.09006 A15 2.08802 -0.00004 -0.00122 0.00087 0.00026 2.08828 A16 2.09174 0.00008 -0.00058 0.00018 -0.00026 2.09148 A17 2.09407 -0.00002 0.00114 -0.00125 -0.00018 2.09390 A18 2.09735 -0.00006 -0.00056 0.00106 0.00044 2.09779 A19 1.93636 0.00002 0.00299 -0.00281 -0.00092 1.93544 A20 1.91124 0.00015 -0.00307 0.00409 0.00097 1.91220 A21 1.96059 -0.00030 -0.00064 -0.00001 0.00032 1.96091 A22 1.88988 -0.00015 0.00349 -0.00372 -0.00095 1.88894 A23 1.85630 0.00002 0.00144 -0.00192 -0.00048 1.85582 A24 1.90753 0.00025 -0.00383 0.00412 0.00099 1.90852 A25 1.93821 -0.00025 -0.00140 0.00011 0.00133 1.93954 A26 2.02525 0.00083 0.00480 0.00336 -0.00280 2.02245 A27 1.94869 -0.00034 0.00268 -0.00476 0.00020 1.94889 A28 1.80075 -0.00036 -0.00054 -0.00470 -0.00123 1.79951 A29 1.91015 0.00010 0.00178 -0.00060 0.00055 1.91070 A30 1.83151 0.00002 -0.00785 0.00682 0.00198 1.83349 A31 1.87075 0.00001 -0.00597 0.00465 -0.00033 1.87042 A32 1.69103 0.00028 0.00976 -0.00799 -0.00365 1.68738 A33 1.97840 -0.00050 0.00501 -0.00270 0.00233 1.98073 A34 2.15761 -0.00148 0.02718 -0.01367 0.00020 2.15781 D1 0.00795 0.00001 0.00088 -0.00084 0.00004 0.00799 D2 -3.12865 0.00004 0.00191 -0.00172 -0.00009 -3.12874 D3 -3.13875 -0.00003 0.00122 -0.00093 0.00042 -3.13832 D4 0.00784 0.00000 0.00226 -0.00181 0.00029 0.00813 D5 -0.00032 -0.00003 -0.00104 0.00112 0.00029 -0.00003 D6 3.13525 -0.00002 -0.00033 0.00070 0.00039 3.13564 D7 -3.13682 0.00001 -0.00138 0.00120 -0.00010 -3.13692 D8 -0.00125 0.00001 -0.00068 0.00078 0.00001 -0.00124 D9 -0.00563 0.00004 0.00008 -0.00031 -0.00060 -0.00623 D10 -3.13572 0.00014 0.00104 -0.00292 -0.00255 -3.13827 D11 3.13098 0.00002 -0.00096 0.00057 -0.00047 3.13051 D12 0.00089 0.00011 0.00000 -0.00204 -0.00242 -0.00153 D13 -0.00423 -0.00007 -0.00083 0.00117 0.00083 -0.00340 D14 3.12273 0.00004 -0.01024 0.00770 -0.00133 3.12140 D15 3.12574 -0.00017 -0.00227 0.00379 0.00279 3.12853 D16 -0.03048 -0.00006 -0.01168 0.01032 0.00062 -0.02986 D17 -1.75826 -0.00004 -0.00407 0.01324 0.00956 -1.74870 D18 2.43982 0.00003 -0.00837 0.01699 0.01068 2.45050 D19 0.31692 -0.00020 -0.00076 0.00889 0.00854 0.32546 D20 1.39498 0.00006 -0.00280 0.01060 0.00760 1.40257 D21 -0.69013 0.00013 -0.00709 0.01435 0.00872 -0.68141 D22 -2.81302 -0.00010 0.00051 0.00625 0.00657 -2.80645 D23 0.01189 0.00005 0.00069 -0.00090 -0.00052 0.01137 D24 -3.12728 0.00003 0.00075 -0.00132 -0.00056 -3.12784 D25 -3.11589 -0.00005 0.00949 -0.00714 0.00149 -3.11440 D26 0.02813 -0.00008 0.00955 -0.00755 0.00145 0.02957 D27 -1.71944 -0.00033 0.04003 -0.05990 -0.01864 -1.73807 D28 0.32919 -0.00042 0.04161 -0.06366 -0.02117 0.30802 D29 2.42661 -0.00005 0.03680 -0.05583 -0.02044 2.40617 D30 1.40782 -0.00023 0.03087 -0.05348 -0.02073 1.38708 D31 -2.82674 -0.00032 0.03245 -0.05724 -0.02327 -2.85000 D32 -0.72932 0.00006 0.02764 -0.04941 -0.02254 -0.75186 D33 -0.00963 0.00000 0.00027 -0.00025 -0.00004 -0.00967 D34 3.13799 -0.00001 -0.00044 0.00018 -0.00015 3.13785 D35 3.12954 0.00002 0.00020 0.00016 0.00000 3.12954 D36 -0.00602 0.00002 -0.00050 0.00059 -0.00010 -0.00612 D37 -1.04506 0.00032 -0.01068 0.01050 -0.00155 -1.04661 D38 0.99847 -0.00010 -0.00303 0.00566 -0.00060 0.99786 D39 3.12465 0.00030 -0.01471 0.01374 -0.00043 3.12422 D40 -1.11501 -0.00013 -0.00706 0.00891 0.00051 -1.11449 D41 1.10946 0.00022 -0.01632 0.01585 0.00013 1.10958 D42 -3.13020 -0.00020 -0.00868 0.01102 0.00108 -3.12913 D43 0.23268 0.00007 -0.05514 0.08904 0.03331 0.26599 D44 2.35614 -0.00003 -0.05445 0.08774 0.03248 2.38862 D45 -1.92689 -0.00005 -0.05543 0.08778 0.03335 -1.89354 D46 -0.81991 0.00027 0.03517 -0.05829 -0.02233 -0.84223 D47 1.13674 0.00028 0.03504 -0.05798 -0.02387 1.11287 Item Value Threshold Converged? Maximum Force 0.004810 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.039312 0.001800 NO RMS Displacement 0.009042 0.001200 NO Predicted change in Energy=-6.691264D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.274003 -1.294959 0.428045 2 6 0 -1.977306 -1.728016 0.692655 3 6 0 -0.903785 -0.814887 0.692320 4 6 0 -1.148566 0.538657 0.415141 5 6 0 -2.461131 0.964649 0.137453 6 6 0 -3.518158 0.057824 0.148938 7 1 0 0.760520 -1.088142 2.021435 8 1 0 -4.099319 -2.005433 0.432922 9 1 0 -1.788002 -2.780635 0.897282 10 6 0 0.474175 -1.298821 0.973211 11 6 0 -0.071473 1.584853 0.417786 12 1 0 -2.652550 2.012773 -0.090832 13 1 0 -4.530796 0.394951 -0.063270 14 1 0 -0.070994 2.156683 1.370289 15 16 0 1.661599 -0.442450 -0.128457 16 8 0 1.277888 -0.754557 -1.500671 17 8 0 1.273046 1.098217 0.330422 18 1 0 0.571590 -2.390552 0.838127 19 1 0 -0.179989 2.286990 -0.435440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392473 0.000000 3 C 2.432745 1.409345 0.000000 4 C 2.807098 2.429327 1.403149 0.000000 5 C 2.418891 2.791555 2.428981 1.407624 0.000000 6 C 1.402688 2.420553 2.809241 2.432495 1.392756 7 H 4.342700 3.109789 2.147353 2.978467 4.259387 8 H 1.089010 2.155773 3.419960 3.896108 3.404754 9 H 2.153048 1.088905 2.165183 3.414534 3.880411 10 C 3.787619 2.504532 1.487234 2.514171 3.799711 11 C 4.306927 3.831821 2.554772 1.501553 2.484694 12 H 3.405367 3.881147 3.415723 2.165870 1.089642 13 H 2.162570 3.405689 3.897413 3.418919 2.156005 14 H 4.802179 4.379966 3.159653 2.165982 2.941698 15 S 5.039507 3.945698 2.719113 3.025739 4.364348 16 O 4.973097 4.044080 3.093953 3.351181 4.429376 17 O 5.139307 4.322452 2.920535 2.486863 3.741544 18 H 4.019587 2.637610 2.163495 3.423174 4.576649 19 H 4.811329 4.541280 3.378959 2.172164 2.698222 6 7 8 9 10 6 C 0.000000 7 H 4.809009 0.000000 8 H 2.162273 5.194500 0.000000 9 H 3.407390 3.259328 2.481683 0.000000 10 C 4.296351 1.106867 4.659191 2.705362 0.000000 11 C 3.779382 3.226268 5.395732 4.715281 2.986939 12 H 2.151417 5.072119 4.302725 4.969967 4.677098 13 H 1.088174 5.877379 2.488819 4.304639 5.384504 14 H 4.216616 3.412374 5.867646 5.248711 3.520708 15 S 5.211247 2.418863 5.995518 4.291736 1.832216 16 O 5.136460 3.575497 5.849600 4.388035 2.657492 17 O 4.906219 2.811116 6.205276 4.973614 2.607137 18 H 4.816177 1.769797 4.704242 2.392350 1.104362 19 H 4.056359 4.279289 5.877082 5.481120 3.907719 11 12 13 14 15 11 C 0.000000 12 H 2.665289 0.000000 13 H 4.640349 2.479096 0.000000 14 H 1.110969 2.969851 5.004860 0.000000 15 S 2.722476 4.964012 6.249099 3.464622 0.000000 16 O 3.312717 5.009401 6.093299 4.305486 1.458635 17 O 1.432543 4.052674 5.859535 2.002028 1.653843 18 H 4.048958 5.536001 5.882676 4.623144 2.432592 19 H 1.110301 2.511475 4.758975 1.813703 3.306891 16 17 18 19 16 O 0.000000 17 O 2.604937 0.000000 18 H 2.940291 3.594623 0.000000 19 H 3.537107 2.027569 4.905736 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 -2.868526 -0.897817 -0.146690 2 6 0 -1.645944 -1.431458 0.252687 3 6 0 -0.521492 -0.598261 0.418945 4 6 0 -0.639025 0.777872 0.171415 5 6 0 -1.876196 1.306046 -0.243129 6 6 0 -2.985255 0.477576 -0.396090 7 1 0 0.945773 -1.034582 1.924894 8 1 0 -3.734131 -1.546968 -0.270280 9 1 0 -1.554252 -2.501203 0.434218 10 6 0 0.776149 -1.188997 0.842057 11 6 0 0.497544 1.743362 0.346628 12 1 0 -1.967395 2.372253 -0.448568 13 1 0 -3.939404 0.893442 -0.713542 14 1 0 0.420070 2.281519 1.315460 15 16 0 2.144149 -0.383740 -0.072904 16 8 0 1.910881 -0.621444 -1.493009 17 8 0 1.806887 1.164644 0.400341 18 1 0 0.815731 -2.279778 0.673990 19 1 0 0.541545 2.479608 -0.483296 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0260657 0.7710125 0.6460419 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 344.1416840531 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001918 0.000313 0.000010 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.772891578617E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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 -0.000270639 0.001158949 -0.000219532 2 6 0.001206422 0.000480533 -0.000033992 3 6 -0.000537690 -0.002635514 0.000318530 4 6 -0.001830778 0.002249162 0.000411979 5 6 0.000618900 -0.000456294 0.000103452 6 6 0.000206995 -0.001232464 0.000174305 7 1 -0.000015891 0.000089514 -0.000048697 8 1 0.000091812 0.000032276 -0.000028382 9 1 -0.000089628 0.000185853 0.000018797 10 6 -0.000811561 -0.000372239 -0.000173197 11 6 0.000698191 -0.000936914 -0.000691235 12 1 0.000015954 -0.000028335 0.000066752 13 1 -0.000011527 0.000002259 -0.000011235 14 1 -0.000106941 0.000083860 0.000085204 15 16 0.002159603 -0.006088102 -0.000023613 16 8 -0.000497949 0.000199561 -0.001480403 17 8 -0.000335191 0.007519470 0.001570212 18 1 -0.000285713 -0.000250838 0.000107861 19 1 -0.000204369 -0.000000736 -0.000146809 ------------------------------------------------------------------- Cartesian Forces: Max 0.007519470 RMS 0.001496061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006580183 RMS 0.000790495 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 13 14 15 DE= 5.22D-05 DEPred=-6.69D-05 R=-7.80D-01 Trust test=-7.80D-01 RLast= 8.75D-02 DXMaxT set to 7.54D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00026 0.01156 0.01459 0.01621 0.01681 Eigenvalues --- 0.02126 0.02134 0.02142 0.02143 0.02146 Eigenvalues --- 0.02151 0.04692 0.05561 0.06149 0.06957 Eigenvalues --- 0.07528 0.09455 0.10712 0.12332 0.12366 Eigenvalues --- 0.15466 0.16001 0.16003 0.16008 0.16676 Eigenvalues --- 0.18814 0.21403 0.22000 0.22550 0.23406 Eigenvalues --- 0.24591 0.26966 0.28306 0.33137 0.33346 Eigenvalues --- 0.33929 0.34544 0.34812 0.35109 0.35154 Eigenvalues --- 0.35230 0.35276 0.37659 0.41847 0.42359 Eigenvalues --- 0.42982 0.46080 0.46503 0.47444 0.53601 Eigenvalues --- 0.76003 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.45778955D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.67404 0.00502 0.00340 0.00162 0.31591 Iteration 1 RMS(Cart)= 0.08535821 RMS(Int)= 0.03535238 Iteration 2 RMS(Cart)= 0.04065152 RMS(Int)= 0.00266617 Iteration 3 RMS(Cart)= 0.00169313 RMS(Int)= 0.00222974 Iteration 4 RMS(Cart)= 0.00000393 RMS(Int)= 0.00222974 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00222974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63139 -0.00001 0.00279 -0.00692 -0.00362 2.62777 R2 2.65070 -0.00117 -0.00284 0.00309 0.00104 2.65173 R3 2.05793 -0.00009 0.00008 -0.00062 -0.00055 2.05739 R4 2.66328 -0.00135 -0.00408 0.00744 0.00310 2.66638 R5 2.05773 -0.00019 -0.00033 -0.00005 -0.00038 2.05735 R6 2.65157 0.00180 0.00437 -0.00183 0.00148 2.65304 R7 2.81046 -0.00049 -0.00140 0.00473 0.00530 2.81576 R8 2.66002 -0.00077 -0.00402 0.00883 0.00429 2.66431 R9 2.83752 0.00088 -0.00106 0.01077 0.00747 2.84499 R10 2.63193 0.00008 0.00281 -0.00698 -0.00390 2.62802 R11 2.05912 -0.00004 0.00000 0.00001 0.00001 2.05914 R12 2.05635 0.00001 0.00015 0.00001 0.00017 2.05652 R13 2.09167 -0.00003 -0.00194 0.00727 0.00532 2.09700 R14 3.46239 0.00090 0.00192 0.00167 0.00603 3.46841 R15 2.08694 0.00021 -0.00013 0.00136 0.00124 2.08818 R16 2.09943 0.00012 0.00037 0.00028 0.00065 2.10008 R17 2.70711 0.00022 0.00116 -0.00791 -0.00877 2.69834 R18 2.09816 0.00013 0.00001 0.00188 0.00188 2.10005 R19 2.75642 0.00148 -0.00084 0.00611 0.00527 2.76169 R20 3.12531 0.00658 0.01051 0.03093 0.04099 3.16630 A1 2.09421 0.00017 0.00082 -0.00175 -0.00059 2.09362 A2 2.09669 -0.00011 -0.00188 0.00537 0.00332 2.10001 A3 2.09228 -0.00006 0.00106 -0.00362 -0.00273 2.08955 A4 2.10340 0.00003 -0.00165 0.00516 0.00278 2.10618 A5 2.09236 -0.00006 -0.00074 0.00092 0.00054 2.09290 A6 2.08741 0.00004 0.00239 -0.00607 -0.00332 2.08410 A7 2.08538 0.00006 0.00111 -0.00323 -0.00215 2.08323 A8 2.08849 -0.00041 0.00732 -0.02671 -0.01631 2.07219 A9 2.10928 0.00034 -0.00854 0.03013 0.01848 2.12776 A10 2.08699 -0.00054 0.00018 -0.00380 -0.00203 2.08495 A11 2.14913 0.00030 -0.01217 0.03714 0.01704 2.16616 A12 2.04695 0.00024 0.01196 -0.03260 -0.01540 2.03155 A13 2.10485 0.00010 -0.00114 0.00464 0.00224 2.10709 A14 2.09006 -0.00007 0.00169 -0.00642 -0.00410 2.08596 A15 2.08828 -0.00003 -0.00055 0.00178 0.00185 2.09013 A16 2.09148 0.00017 0.00067 -0.00099 -0.00024 2.09124 A17 2.09390 -0.00009 0.00101 -0.00405 -0.00308 2.09082 A18 2.09779 -0.00009 -0.00169 0.00505 0.00332 2.10111 A19 1.93544 0.00001 0.00388 -0.01793 -0.01299 1.92245 A20 1.91220 0.00014 -0.00636 0.03409 0.02523 1.93744 A21 1.96091 -0.00032 0.00075 -0.00703 -0.00657 1.95435 A22 1.88894 -0.00012 0.00423 -0.02671 -0.02202 1.86691 A23 1.85582 0.00004 0.00321 -0.01477 -0.01178 1.84404 A24 1.90852 0.00026 -0.00553 0.03047 0.02587 1.93439 A25 1.93954 -0.00024 -0.00243 0.00834 0.00954 1.94908 A26 2.02245 0.00094 -0.00111 0.00182 -0.01128 2.01117 A27 1.94889 -0.00044 0.00448 -0.02150 -0.01524 1.93365 A28 1.79951 -0.00047 0.00866 -0.02749 -0.01645 1.78306 A29 1.91070 0.00011 -0.00143 0.00126 -0.00086 1.90984 A30 1.83349 0.00010 -0.00826 0.03877 0.03574 1.86924 A31 1.87042 0.00000 -0.00328 0.01823 0.01407 1.88449 A32 1.68738 0.00050 0.00821 -0.01873 -0.01601 1.67137 A33 1.98073 -0.00061 0.00030 -0.03223 -0.03004 1.95069 A34 2.15781 -0.00192 0.00000 -0.05071 -0.05852 2.09929 D1 0.00799 0.00002 0.00046 -0.00300 -0.00237 0.00562 D2 -3.12874 0.00006 0.00090 -0.00446 -0.00308 -3.13182 D3 -3.13832 -0.00004 -0.00039 -0.00242 -0.00289 -3.14121 D4 0.00813 0.00001 0.00005 -0.00388 -0.00360 0.00453 D5 -0.00003 -0.00005 -0.00105 0.00367 0.00243 0.00240 D6 3.13564 -0.00004 -0.00153 0.00417 0.00250 3.13815 D7 -3.13692 0.00001 -0.00018 0.00307 0.00293 -3.13399 D8 -0.00124 0.00002 -0.00067 0.00356 0.00300 0.00176 D9 -0.00623 0.00006 0.00129 -0.00068 0.00075 -0.00548 D10 -3.13827 0.00020 0.00767 -0.02297 -0.01412 3.13079 D11 3.13051 0.00002 0.00084 0.00080 0.00147 3.13199 D12 -0.00153 0.00016 0.00722 -0.02150 -0.01340 -0.01493 D13 -0.00340 -0.00011 -0.00245 0.00369 0.00081 -0.00259 D14 3.12140 0.00009 -0.00442 0.05727 0.05337 -3.10842 D15 3.12853 -0.00026 -0.00864 0.02593 0.01597 -3.13868 D16 -0.02986 -0.00005 -0.01061 0.07951 0.06853 0.03868 D17 -1.74870 -0.00005 -0.03791 0.13845 0.10006 -1.64865 D18 2.45050 0.00000 -0.04145 0.16094 0.11958 2.57008 D19 0.32546 -0.00021 -0.03060 0.10288 0.07247 0.39793 D20 1.40257 0.00009 -0.03160 0.11604 0.08491 1.48748 D21 -0.68141 0.00015 -0.03514 0.13852 0.10443 -0.57698 D22 -2.80645 -0.00006 -0.02429 0.08047 0.05732 -2.74913 D23 0.01137 0.00009 0.00188 -0.00304 -0.00073 0.01064 D24 -3.12784 0.00006 0.00190 -0.00141 0.00061 -3.12723 D25 -3.11440 -0.00011 0.00404 -0.05417 -0.04962 3.11917 D26 0.02957 -0.00014 0.00407 -0.05255 -0.04827 -0.01870 D27 -1.73807 -0.00044 0.09368 -0.39232 -0.29858 -2.03665 D28 0.30802 -0.00059 0.10242 -0.42075 -0.32063 -0.01261 D29 2.40617 -0.00010 0.09410 -0.38463 -0.29340 2.11277 D30 1.38708 -0.00025 0.09161 -0.33965 -0.24738 1.13971 D31 -2.85000 -0.00040 0.10035 -0.36808 -0.26943 -3.11943 D32 -0.75186 0.00010 0.09203 -0.33196 -0.24220 -0.99406 D33 -0.00967 -0.00001 -0.00014 -0.00066 -0.00089 -0.01056 D34 3.13785 -0.00002 0.00034 -0.00112 -0.00094 3.13691 D35 3.12954 0.00002 -0.00016 -0.00229 -0.00225 3.12729 D36 -0.00612 0.00001 0.00032 -0.00275 -0.00230 -0.00842 D37 -1.04661 0.00033 0.00169 -0.02045 -0.01818 -1.06479 D38 0.99786 -0.00012 0.00438 -0.05780 -0.05338 0.94448 D39 3.12422 0.00031 -0.00176 -0.00264 -0.00360 3.12062 D40 -1.11449 -0.00015 0.00093 -0.03998 -0.03880 -1.15329 D41 1.10958 0.00019 -0.00488 0.01325 0.00904 1.11863 D42 -3.12913 -0.00026 -0.00219 -0.02409 -0.02616 3.12790 D43 0.26599 -0.00002 -0.14537 0.52412 0.37592 0.64191 D44 2.38862 -0.00012 -0.14282 0.51598 0.37001 2.75863 D45 -1.89354 -0.00014 -0.14419 0.52102 0.37571 -1.51783 D46 -0.84223 0.00038 0.09187 -0.29054 -0.19480 -1.03703 D47 1.11287 0.00046 0.09253 -0.28932 -0.19552 0.91734 Item Value Threshold Converged? Maximum Force 0.006580 0.000450 NO RMS Force 0.000790 0.000300 NO Maximum Displacement 0.430248 0.001800 NO RMS Displacement 0.120174 0.001200 NO Predicted change in Energy=-2.778036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.287083 -1.290680 0.459046 2 6 0 -1.988590 -1.734402 0.684167 3 6 0 -0.906198 -0.829333 0.671315 4 6 0 -1.149064 0.530685 0.421542 5 6 0 -2.468590 0.967389 0.185033 6 6 0 -3.529608 0.068684 0.209279 7 1 0 0.718487 -1.239680 2.006496 8 1 0 -4.118049 -1.994012 0.470618 9 1 0 -1.800108 -2.790644 0.868837 10 6 0 0.465561 -1.349642 0.931631 11 6 0 -0.072390 1.580001 0.342476 12 1 0 -2.656507 2.020504 -0.022260 13 1 0 -4.546464 0.412582 0.030249 14 1 0 -0.182008 2.341753 1.144184 15 16 0 1.719858 -0.399923 -0.013612 16 8 0 1.423916 -0.553720 -1.436469 17 8 0 1.256994 1.105504 0.558100 18 1 0 0.545854 -2.430325 0.715437 19 1 0 -0.083267 2.082405 -0.648711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390559 0.000000 3 C 2.434443 1.410988 0.000000 4 C 2.808897 2.429895 1.403930 0.000000 5 C 2.417414 2.789124 2.430175 1.409892 0.000000 6 C 1.403237 2.418961 2.811084 2.434233 1.390690 7 H 4.294391 3.053124 2.142591 3.022254 4.283263 8 H 1.088721 2.155829 3.422389 3.897611 3.401790 9 H 2.151491 1.088704 2.164447 3.413965 3.877792 10 C 3.782743 2.496424 1.490036 2.530382 3.812517 11 C 4.311456 3.843675 2.570654 1.505504 2.478277 12 H 3.404882 3.878720 3.415582 2.165388 1.089648 13 H 2.161251 3.402920 3.899340 3.421897 2.156230 14 H 4.827575 4.482231 3.286920 2.176552 2.835014 15 S 5.107476 4.002538 2.747669 3.047311 4.410453 16 O 5.131238 4.187637 3.154068 3.353858 4.482705 17 O 5.138107 4.314484 2.904447 2.477535 3.746763 18 H 4.006986 2.628439 2.161846 3.424427 4.573037 19 H 4.782182 4.469321 3.301197 2.165456 2.761911 6 7 8 9 10 6 C 0.000000 7 H 4.794593 0.000000 8 H 2.160851 5.130304 0.000000 9 H 3.406163 3.169081 2.483154 0.000000 10 C 4.300560 1.109684 4.651583 2.685830 0.000000 11 C 3.775471 3.368241 5.399755 4.729122 3.036330 12 H 2.150701 5.112264 4.300625 4.967355 4.692025 13 H 1.088261 5.861333 2.483779 4.301901 5.388721 14 H 4.152989 3.792247 5.894487 5.388466 3.753788 15 S 5.275051 2.405987 6.070976 4.345621 1.835405 16 O 5.256736 3.580807 6.035296 4.551109 2.675787 17 O 4.910013 2.808510 6.205300 4.962096 2.606460 18 H 4.807352 1.764730 4.690661 2.378424 1.105017 19 H 4.082706 4.327723 5.843761 5.384895 3.818067 11 12 13 14 15 11 C 0.000000 12 H 2.646647 0.000000 13 H 4.634403 2.481956 0.000000 14 H 1.111314 2.754441 4.900105 0.000000 15 S 2.694262 5.001111 6.318930 3.531908 0.000000 16 O 3.155367 5.027571 6.223378 4.197919 1.461423 17 O 1.427901 4.060731 5.868466 1.985582 1.675532 18 H 4.074805 5.532558 5.872249 4.846271 2.456080 19 H 1.111297 2.649121 4.813462 1.814245 3.133139 16 17 18 19 16 O 0.000000 17 O 2.599844 0.000000 18 H 2.987196 3.610064 0.000000 19 H 3.137087 2.051104 4.756198 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 -2.910042 -0.873986 -0.150676 2 6 0 -1.683850 -1.439587 0.181292 3 6 0 -0.538474 -0.631530 0.342674 4 6 0 -0.643603 0.756261 0.158277 5 6 0 -1.889921 1.317332 -0.187681 6 6 0 -3.014886 0.513126 -0.335073 7 1 0 0.890157 -1.254731 1.812820 8 1 0 -3.790225 -1.502892 -0.273435 9 1 0 -1.601304 -2.516860 0.315247 10 6 0 0.750321 -1.281595 0.712310 11 6 0 0.514891 1.712036 0.262814 12 1 0 -1.969642 2.392726 -0.344227 13 1 0 -3.975101 0.952642 -0.597989 14 1 0 0.377547 2.433818 1.096593 15 16 0 2.173134 -0.391148 -0.030266 16 8 0 2.025881 -0.438238 -1.483489 17 8 0 1.770302 1.113708 0.586616 18 1 0 0.768297 -2.351216 0.435453 19 1 0 0.654041 2.268775 -0.688848 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0747203 0.7557904 0.6338231 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 343.6801437682 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 -0.023145 0.005171 0.000624 Ang= -2.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.776676283622E-01 A.U. after 18 cycles NFock= 17 Conv=0.32D-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 -0.001188841 0.001501959 -0.000421378 2 6 0.002195485 0.000616630 0.000382001 3 6 0.000306444 -0.000801975 -0.000039612 4 6 -0.001868650 0.000962083 -0.001491608 5 6 0.002313668 -0.000070088 0.000658672 6 6 -0.000721043 -0.001832377 0.000292676 7 1 -0.000301707 0.000062787 -0.000199109 8 1 0.000126613 -0.000236883 0.000058658 9 1 -0.000232170 -0.000044274 0.000024817 10 6 0.000109862 0.002283588 0.000153990 11 6 -0.000320822 -0.001620097 0.000813325 12 1 -0.000183438 -0.000008027 0.000103323 13 1 0.000060443 0.000248569 -0.000055928 14 1 -0.000489974 0.000030446 -0.000009995 15 16 -0.001214866 -0.005458257 0.001193493 16 8 -0.000272832 0.000360393 0.000043046 17 8 0.000657363 0.003286882 0.000023033 18 1 0.000816505 0.001018082 -0.001566105 19 1 0.000207959 -0.000299442 0.000036700 ------------------------------------------------------------------- Cartesian Forces: Max 0.005458257 RMS 0.001214062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003295490 RMS 0.000630295 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 15 16 DE= -3.78D-04 DEPred=-2.78D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.02D+00 DXNew= 1.2686D+00 3.0707D+00 Trust test= 1.36D+00 RLast= 1.02D+00 DXMaxT set to 1.27D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00063 0.01132 0.01516 0.01664 0.01755 Eigenvalues --- 0.02108 0.02133 0.02141 0.02143 0.02146 Eigenvalues --- 0.02153 0.04688 0.05266 0.05558 0.06733 Eigenvalues --- 0.07381 0.09615 0.10785 0.12046 0.12283 Eigenvalues --- 0.13189 0.16001 0.16003 0.16011 0.16369 Eigenvalues --- 0.18108 0.20938 0.21407 0.22003 0.22686 Eigenvalues --- 0.24435 0.25495 0.29506 0.33119 0.33462 Eigenvalues --- 0.33926 0.34539 0.34775 0.35109 0.35151 Eigenvalues --- 0.35230 0.35277 0.37688 0.40570 0.42514 Eigenvalues --- 0.43997 0.46276 0.46527 0.49419 0.54391 Eigenvalues --- 0.76530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-9.63730332D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79238 2.53162 -6.07639 3.31987 0.43253 Iteration 1 RMS(Cart)= 0.09810444 RMS(Int)= 0.12208845 Iteration 2 RMS(Cart)= 0.06971101 RMS(Int)= 0.05669200 Iteration 3 RMS(Cart)= 0.04821841 RMS(Int)= 0.00806398 Iteration 4 RMS(Cart)= 0.00715858 RMS(Int)= 0.00462162 Iteration 5 RMS(Cart)= 0.00007588 RMS(Int)= 0.00462114 Iteration 6 RMS(Cart)= 0.00000022 RMS(Int)= 0.00462114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62777 0.00090 0.01019 0.00017 0.00927 2.63704 R2 2.65173 -0.00116 -0.00899 0.00113 -0.00953 2.64220 R3 2.05739 0.00006 0.00065 0.00017 0.00082 2.05820 R4 2.66638 -0.00128 -0.01472 0.00168 -0.01247 2.65391 R5 2.05735 0.00001 -0.00070 0.00021 -0.00048 2.05687 R6 2.65304 -0.00050 0.01048 -0.00100 0.01254 2.66559 R7 2.81576 -0.00122 -0.00853 0.00149 -0.01025 2.80551 R8 2.66431 -0.00151 -0.01514 -0.00004 -0.01409 2.65022 R9 2.84499 -0.00058 -0.00833 -0.00118 -0.00498 2.84001 R10 2.62802 0.00093 0.01107 -0.00037 0.01012 2.63815 R11 2.05914 0.00000 -0.00026 -0.00011 -0.00036 2.05877 R12 2.05652 0.00003 0.00007 0.00011 0.00017 2.05669 R13 2.09700 -0.00026 -0.00911 0.00123 -0.00787 2.08912 R14 3.46841 -0.00330 0.00716 -0.00460 -0.00184 3.46657 R15 2.08818 -0.00063 -0.00162 0.00046 -0.00116 2.08702 R16 2.10008 0.00006 -0.00062 -0.00078 -0.00140 2.09868 R17 2.69834 0.00046 0.01030 0.00088 0.01484 2.71318 R18 2.10005 -0.00017 -0.00211 -0.00071 -0.00282 2.09723 R19 2.76169 -0.00002 -0.00720 0.00098 -0.00622 2.75547 R20 3.16630 0.00232 -0.00309 0.00331 -0.00048 3.16581 A1 2.09362 -0.00020 0.00347 -0.00014 0.00269 2.09630 A2 2.10001 -0.00017 -0.00855 0.00076 -0.00747 2.09254 A3 2.08955 0.00038 0.00507 -0.00061 0.00478 2.09433 A4 2.10618 0.00009 -0.00703 -0.00036 -0.00576 2.10042 A5 2.09290 -0.00029 -0.00234 0.00045 -0.00271 2.09019 A6 2.08410 0.00019 0.00937 -0.00008 0.00847 2.09256 A7 2.08323 0.00006 0.00405 -0.00007 0.00385 2.08708 A8 2.07219 -0.00036 0.03394 0.00006 0.02713 2.09931 A9 2.12776 0.00030 -0.03839 -0.00002 -0.03111 2.09665 A10 2.08495 0.00018 0.00382 0.00054 0.00097 2.08593 A11 2.16616 -0.00082 -0.05592 -0.00148 -0.04263 2.12353 A12 2.03155 0.00064 0.05175 0.00116 0.04209 2.07364 A13 2.10709 0.00013 -0.00634 -0.00002 -0.00368 2.10341 A14 2.08596 0.00011 0.00881 -0.00086 0.00660 2.09255 A15 2.09013 -0.00024 -0.00247 0.00089 -0.00292 2.08721 A16 2.09124 -0.00026 0.00196 0.00008 0.00192 2.09316 A17 2.09082 0.00040 0.00546 -0.00060 0.00493 2.09575 A18 2.10111 -0.00014 -0.00743 0.00052 -0.00685 2.09426 A19 1.92245 -0.00015 0.02113 -0.00151 0.01868 1.94113 A20 1.93744 0.00102 -0.03810 0.00165 -0.03337 1.90407 A21 1.95435 0.00006 0.00575 0.00143 0.00754 1.96189 A22 1.86691 0.00013 0.02846 -0.00213 0.02711 1.89403 A23 1.84404 0.00064 0.01542 -0.00200 0.01363 1.85767 A24 1.93439 -0.00171 -0.03085 0.00217 -0.03100 1.90339 A25 1.94908 -0.00031 -0.01115 0.00074 -0.01561 1.93346 A26 2.01117 0.00084 -0.00833 0.00057 0.01546 2.02663 A27 1.93365 -0.00038 0.02948 -0.00320 0.02098 1.95463 A28 1.78306 -0.00009 0.04339 0.00192 0.04034 1.82340 A29 1.90984 0.00019 -0.00293 0.00037 -0.00116 1.90868 A30 1.86924 -0.00022 -0.05158 0.00000 -0.06147 1.80777 A31 1.88449 -0.00033 -0.01962 0.00248 -0.01695 1.86754 A32 1.67137 -0.00018 0.04066 -0.00234 0.04876 1.72012 A33 1.95069 -0.00019 0.01743 -0.00631 0.00831 1.95900 A34 2.09929 -0.00106 0.04535 -0.00419 0.06561 2.16489 D1 0.00562 0.00000 0.00436 -0.00268 0.00124 0.00686 D2 -3.13182 -0.00001 0.00676 -0.00364 0.00252 -3.12930 D3 -3.14121 0.00001 0.00148 0.00047 0.00186 -3.13935 D4 0.00453 0.00000 0.00388 -0.00049 0.00314 0.00768 D5 0.00240 0.00002 -0.00566 0.00236 -0.00321 -0.00081 D6 3.13815 0.00002 -0.00738 0.00357 -0.00349 3.13465 D7 -3.13399 0.00000 -0.00273 -0.00078 -0.00379 -3.13778 D8 0.00176 0.00000 -0.00445 0.00044 -0.00408 -0.00232 D9 -0.00548 -0.00003 0.00251 -0.00075 0.00205 -0.00343 D10 3.13079 0.00008 0.03271 -0.00562 0.02563 -3.12676 D11 3.13199 -0.00002 0.00008 0.00020 0.00074 3.13272 D12 -0.01493 0.00009 0.03028 -0.00467 0.02431 0.00939 D13 -0.00259 0.00003 -0.00807 0.00445 -0.00338 -0.00597 D14 -3.10842 -0.00010 -0.04783 -0.00334 -0.05341 3.12136 D15 -3.13868 -0.00007 -0.03782 0.00948 -0.02711 3.11739 D16 0.03868 -0.00021 -0.07758 0.00170 -0.07714 -0.03846 D17 -1.64865 0.00017 -0.18890 0.00349 -0.18538 -1.83402 D18 2.57008 -0.00053 -0.21285 0.00607 -0.20952 2.36056 D19 0.39793 0.00090 -0.15103 0.00092 -0.15088 0.24705 D20 1.48748 0.00028 -0.15877 -0.00152 -0.16155 1.32593 D21 -0.57698 -0.00042 -0.18273 0.00106 -0.18570 -0.76268 D22 -2.74913 0.00101 -0.12091 -0.00409 -0.12706 -2.87619 D23 0.01064 -0.00002 0.00680 -0.00481 0.00143 0.01207 D24 -3.12723 -0.00009 0.00723 -0.00639 0.00041 -3.12682 D25 3.11917 0.00008 0.04542 0.00233 0.04834 -3.11567 D26 -0.01870 0.00001 0.04584 0.00075 0.04732 0.02863 D27 -2.03665 -0.00048 0.51852 -0.01313 0.50497 -1.53169 D28 -0.01261 -0.00025 0.56117 -0.00974 0.55664 0.54403 D29 2.11277 -0.00022 0.50939 -0.01185 0.50269 2.61546 D30 1.13971 -0.00060 0.47910 -0.02069 0.45604 1.59574 D31 -3.11943 -0.00038 0.52175 -0.01730 0.50771 -2.61172 D32 -0.99406 -0.00035 0.46997 -0.01941 0.45376 -0.54030 D33 -0.01056 -0.00001 0.00005 0.00140 0.00185 -0.00871 D34 3.13691 -0.00001 0.00172 0.00018 0.00210 3.13901 D35 3.12729 0.00007 -0.00035 0.00298 0.00289 3.13018 D36 -0.00842 0.00007 0.00132 0.00176 0.00314 -0.00528 D37 -1.06479 0.00066 0.00227 0.00847 0.01091 -1.05389 D38 0.94448 0.00030 0.03208 0.00133 0.03504 0.97952 D39 3.12062 0.00018 -0.01799 0.01068 -0.00883 3.11179 D40 -1.15329 -0.00018 0.01183 0.00355 0.01531 -1.13799 D41 1.11863 0.00023 -0.03531 0.01314 -0.02370 1.09493 D42 3.12790 -0.00013 -0.00549 0.00600 0.00044 3.12833 D43 0.64191 -0.00051 -0.76186 0.01207 -0.74931 -0.10739 D44 2.75863 -0.00050 -0.74944 0.01459 -0.73118 2.02745 D45 -1.51783 -0.00042 -0.75519 0.01584 -0.73968 -2.25751 D46 -1.03703 0.00073 0.46615 -0.00736 0.45454 -0.58249 D47 0.91734 0.00023 0.47024 -0.00742 0.46184 1.37918 Item Value Threshold Converged? Maximum Force 0.003295 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.855278 0.001800 NO RMS Displacement 0.209409 0.001200 NO Predicted change in Energy=-6.439191D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.263826 -1.299475 0.395878 2 6 0 -1.967152 -1.723224 0.689800 3 6 0 -0.907252 -0.802089 0.710487 4 6 0 -1.159878 0.556585 0.427841 5 6 0 -2.465562 0.967657 0.122836 6 6 0 -3.514407 0.046382 0.111586 7 1 0 0.780762 -0.971958 2.028073 8 1 0 -4.080693 -2.019782 0.383911 9 1 0 -1.776627 -2.774253 0.898982 10 6 0 0.474769 -1.257547 1.004855 11 6 0 -0.065738 1.586298 0.461982 12 1 0 -2.665284 2.013039 -0.109974 13 1 0 -4.524826 0.375170 -0.123926 14 1 0 0.053840 2.000342 1.485525 15 16 0 1.630314 -0.478144 -0.187785 16 8 0 1.222531 -0.908510 -1.519942 17 8 0 1.246689 1.126026 0.105506 18 1 0 0.578508 -2.355301 0.942588 19 1 0 -0.253424 2.415930 -0.250867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395464 0.000000 3 C 2.428953 1.404387 0.000000 4 C 2.805812 2.432661 1.410568 0.000000 5 C 2.419021 2.794763 2.430157 1.402434 0.000000 6 C 1.398193 2.420710 2.806393 2.429842 1.396047 7 H 4.373788 3.147444 2.148088 2.943344 4.234461 8 H 1.089154 2.156054 3.414697 3.894966 3.406112 9 H 2.154030 1.088448 2.163509 3.420063 3.883159 10 C 3.788101 2.505812 1.484614 2.509201 3.791443 11 C 4.308111 3.823638 2.544463 1.502869 2.501379 12 H 3.403952 3.884158 3.418885 2.162580 1.089456 13 H 2.159804 3.406920 3.894743 3.414709 2.156966 14 H 4.804480 4.310746 3.062353 2.162462 3.044790 15 S 4.996784 3.906678 2.711286 3.038886 4.354656 16 O 4.893938 3.964946 3.085793 3.408260 4.452051 17 O 5.129534 4.334558 2.953488 2.493938 3.715669 18 H 4.022088 2.635110 2.161902 3.430164 4.580437 19 H 4.825457 4.577588 3.421599 2.177032 2.670339 6 7 8 9 10 6 C 0.000000 7 H 4.812320 0.000000 8 H 2.159601 5.237838 0.000000 9 H 3.405269 3.326162 2.478557 0.000000 10 C 4.290884 1.105517 4.660344 2.716687 0.000000 11 C 3.793078 3.116710 5.397200 4.704521 2.945219 12 H 2.153564 5.035542 4.302436 4.972511 4.668994 13 H 1.088354 5.881762 2.488161 4.303232 5.379207 14 H 4.293955 3.107627 5.871057 5.146980 3.319950 15 S 5.180049 2.423967 5.942986 4.249756 1.834432 16 O 5.100225 3.575975 5.743150 4.281021 2.656234 17 O 4.881978 2.883555 6.193110 4.998222 2.661975 18 H 4.817738 1.769977 4.704556 2.392506 1.104401 19 H 4.047239 4.211995 5.892917 5.529946 3.949878 11 12 13 14 15 11 C 0.000000 12 H 2.695715 0.000000 13 H 4.657638 2.478046 0.000000 14 H 1.110572 3.152683 5.118174 0.000000 15 S 2.749674 4.966307 6.214336 3.380552 0.000000 16 O 3.436820 5.063454 6.052174 4.342821 1.458131 17 O 1.435754 4.017058 5.824673 2.022813 1.675276 18 H 4.022715 5.541883 5.885316 4.420598 2.430588 19 H 1.109806 2.449335 4.735578 1.811679 3.453710 16 17 18 19 16 O 0.000000 17 O 2.604228 0.000000 18 H 2.927802 3.642363 0.000000 19 H 3.852389 2.010272 4.988095 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 -2.835444 -0.923330 -0.160745 2 6 0 -1.614784 -1.428951 0.288315 3 6 0 -0.516466 -0.573077 0.471296 4 6 0 -0.652477 0.803301 0.194190 5 6 0 -1.881313 1.297014 -0.267364 6 6 0 -2.969940 0.440166 -0.439555 7 1 0 0.971113 -0.867866 1.992641 8 1 0 -3.683030 -1.593395 -0.298102 9 1 0 -1.513172 -2.493205 0.492658 10 6 0 0.786810 -1.115432 0.931080 11 6 0 0.484095 1.765251 0.397840 12 1 0 -1.989235 2.356625 -0.496472 13 1 0 -3.920353 0.832875 -0.795936 14 1 0 0.491125 2.152110 1.438831 15 16 0 2.131475 -0.383872 -0.079780 16 8 0 1.878910 -0.764062 -1.464631 17 8 0 1.803888 1.234481 0.203363 18 1 0 0.835618 -2.216047 0.853840 19 1 0 0.439071 2.617850 -0.311186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9807884 0.7791689 0.6497133 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 343.9297189512 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999085 0.042149 -0.006782 -0.002594 Ang= 4.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.770891333748E-01 A.U. after 18 cycles NFock= 17 Conv=0.43D-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 -0.000068019 -0.000692095 0.000243915 2 6 0.000024181 0.000096396 -0.000072574 3 6 -0.001124370 0.001904756 -0.000524004 4 6 0.002302030 -0.001752827 0.000184510 5 6 0.000127286 0.000173538 0.000040882 6 6 -0.000052282 0.000773549 -0.000059158 7 1 0.000122962 0.000078272 0.000280880 8 1 -0.000016532 -0.000021740 -0.000064423 9 1 0.000061273 -0.000041152 -0.000022185 10 6 0.000635350 0.001165077 0.000065034 11 6 0.000159791 -0.001969337 -0.001007192 12 1 -0.000037137 0.000100925 -0.000035840 13 1 -0.000037075 0.000035444 -0.000034294 14 1 0.000225966 -0.000178685 -0.000091182 15 16 -0.000685471 0.001990590 -0.000598397 16 8 -0.000150861 -0.000265446 -0.000380670 17 8 -0.001263379 -0.001239223 0.001907797 18 1 -0.000081196 -0.000371154 0.000299832 19 1 -0.000142515 0.000213111 -0.000132929 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302030 RMS 0.000770096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002482964 RMS 0.000493775 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 10 11 12 13 16 17 DE= 5.78D-04 DEPred=-6.44D-04 R=-8.98D-01 Trust test=-8.98D-01 RLast= 1.94D+00 DXMaxT set to 6.34D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00025 0.00846 0.01259 0.01603 0.01699 Eigenvalues --- 0.02130 0.02134 0.02141 0.02143 0.02148 Eigenvalues --- 0.02153 0.04224 0.05406 0.06255 0.06885 Eigenvalues --- 0.07361 0.09379 0.10639 0.12192 0.12499 Eigenvalues --- 0.15435 0.16001 0.16002 0.16009 0.16609 Eigenvalues --- 0.19231 0.21140 0.22001 0.22577 0.23693 Eigenvalues --- 0.24623 0.25987 0.29440 0.32891 0.33488 Eigenvalues --- 0.33912 0.34625 0.35040 0.35111 0.35177 Eigenvalues --- 0.35230 0.35296 0.37827 0.42408 0.43167 Eigenvalues --- 0.44603 0.46077 0.46574 0.49217 0.53073 Eigenvalues --- 0.76369 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.84324444D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.00759 0.75248 0.04936 0.00000 0.19057 Iteration 1 RMS(Cart)= 0.08745358 RMS(Int)= 0.08150731 Iteration 2 RMS(Cart)= 0.06301620 RMS(Int)= 0.01991896 Iteration 3 RMS(Cart)= 0.01961573 RMS(Int)= 0.00215664 Iteration 4 RMS(Cart)= 0.00050700 RMS(Int)= 0.00211843 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00211843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63704 0.00012 -0.00767 0.00340 -0.00478 2.63227 R2 2.64220 0.00064 0.00839 -0.00303 0.00455 2.64675 R3 2.05820 0.00003 -0.00066 0.00008 -0.00057 2.05763 R4 2.65391 0.00010 0.01054 -0.00482 0.00602 2.65992 R5 2.05687 0.00005 0.00048 -0.00028 0.00020 2.05707 R6 2.66559 -0.00248 -0.01162 0.00140 -0.00915 2.65644 R7 2.80551 0.00030 0.00835 -0.00136 0.00553 2.81104 R8 2.65022 0.00004 0.01193 -0.00427 0.00816 2.65838 R9 2.84001 -0.00192 0.00303 -0.00233 0.00240 2.84241 R10 2.63815 -0.00013 -0.00840 0.00316 -0.00553 2.63262 R11 2.05877 0.00011 0.00034 0.00023 0.00057 2.05934 R12 2.05669 0.00005 -0.00018 0.00032 0.00013 2.05682 R13 2.08912 0.00031 0.00606 -0.00080 0.00526 2.09438 R14 3.46657 -0.00015 0.00081 -0.00728 -0.00781 3.45876 R15 2.08702 0.00034 0.00082 0.00039 0.00121 2.08823 R16 2.09868 -0.00013 0.00125 0.00090 0.00216 2.10083 R17 2.71318 -0.00223 -0.01214 -0.00201 -0.01269 2.70049 R18 2.09723 0.00027 0.00229 0.00050 0.00279 2.10002 R19 2.75547 0.00047 0.00466 0.00040 0.00505 2.76052 R20 3.16581 -0.00198 -0.00677 0.01607 0.00908 3.17489 A1 2.09630 -0.00034 -0.00232 -0.00020 -0.00284 2.09347 A2 2.09254 0.00018 0.00611 -0.00175 0.00453 2.09707 A3 2.09433 0.00016 -0.00380 0.00195 -0.00169 2.09264 A4 2.10042 -0.00004 0.00466 -0.00076 0.00470 2.10512 A5 2.09019 0.00007 0.00236 -0.00145 0.00050 2.09069 A6 2.09256 -0.00003 -0.00702 0.00222 -0.00519 2.08737 A7 2.08708 0.00028 -0.00302 0.00143 -0.00173 2.08535 A8 2.09931 0.00039 -0.02132 0.00383 -0.02086 2.07845 A9 2.09665 -0.00066 0.02445 -0.00524 0.02274 2.11939 A10 2.08593 0.00043 -0.00052 -0.00029 -0.00225 2.08367 A11 2.12353 0.00028 0.03531 -0.00607 0.03614 2.15968 A12 2.07364 -0.00071 -0.03514 0.00624 -0.03386 2.03978 A13 2.10341 -0.00005 0.00287 -0.00004 0.00405 2.10746 A14 2.09255 0.00004 -0.00515 0.00140 -0.00436 2.08820 A15 2.08721 0.00000 0.00228 -0.00136 0.00031 2.08753 A16 2.09316 -0.00028 -0.00168 -0.00010 -0.00189 2.09127 A17 2.09575 0.00017 -0.00388 0.00182 -0.00201 2.09374 A18 2.09426 0.00011 0.00556 -0.00171 0.00390 2.09816 A19 1.94113 0.00018 -0.01428 0.00116 -0.01268 1.92845 A20 1.90407 -0.00011 0.02523 -0.00071 0.02521 1.92928 A21 1.96189 -0.00018 -0.00581 -0.00131 -0.00741 1.95448 A22 1.89403 0.00005 -0.02021 0.00476 -0.01492 1.87911 A23 1.85767 -0.00011 -0.00997 0.00432 -0.00567 1.85201 A24 1.90339 0.00018 0.02309 -0.00811 0.01421 1.91760 A25 1.93346 -0.00016 0.01237 -0.00273 0.00695 1.94041 A26 2.02663 0.00049 -0.01224 0.00473 0.00317 2.02979 A27 1.95463 -0.00001 -0.01599 -0.00148 -0.01963 1.93500 A28 1.82340 -0.00022 -0.03387 0.00249 -0.03504 1.78836 A29 1.90868 0.00008 0.00105 -0.00137 0.00028 1.90896 A30 1.80777 -0.00019 0.04973 -0.00152 0.04509 1.85286 A31 1.86754 0.00030 0.01278 0.00072 0.01323 1.88077 A32 1.72012 -0.00074 -0.04166 -0.00256 -0.03950 1.68062 A33 1.95900 0.00043 -0.00122 -0.00384 -0.00558 1.95343 A34 2.16489 0.00020 -0.04941 -0.01046 -0.04841 2.11649 D1 0.00686 -0.00001 -0.00048 -0.00214 -0.00262 0.00424 D2 -3.12930 -0.00003 -0.00145 -0.00353 -0.00478 -3.13408 D3 -3.13935 -0.00002 -0.00123 -0.00118 -0.00250 3.14133 D4 0.00768 -0.00004 -0.00220 -0.00256 -0.00467 0.00301 D5 -0.00081 0.00003 0.00227 0.00045 0.00257 0.00177 D6 3.13465 0.00001 0.00242 0.00086 0.00323 3.13789 D7 -3.13778 0.00004 0.00299 -0.00051 0.00244 -3.13534 D8 -0.00232 0.00002 0.00314 -0.00009 0.00310 0.00078 D9 -0.00343 -0.00005 -0.00192 0.00092 -0.00074 -0.00417 D10 -3.12676 -0.00012 -0.01991 -0.00052 -0.02002 3.13640 D11 3.13272 -0.00003 -0.00093 0.00229 0.00144 3.13416 D12 0.00939 -0.00010 -0.01892 0.00086 -0.01785 -0.00846 D13 -0.00597 0.00009 0.00256 0.00197 0.00413 -0.00185 D14 3.12136 -0.00014 0.03887 -0.00757 0.02989 -3.13194 D15 3.11739 0.00017 0.02064 0.00350 0.02341 3.14080 D16 -0.03846 -0.00006 0.05695 -0.00604 0.04917 0.01071 D17 -1.83402 0.00001 0.14923 -0.00607 0.14286 -1.69116 D18 2.36056 -0.00009 0.16722 -0.01223 0.15320 2.51376 D19 0.24705 -0.00013 0.12340 -0.00064 0.12229 0.36934 D20 1.32593 -0.00008 0.13107 -0.00758 0.12346 1.44938 D21 -0.76268 -0.00018 0.14906 -0.01374 0.13379 -0.62888 D22 -2.87619 -0.00021 0.10524 -0.00215 0.10289 -2.77330 D23 0.01207 -0.00007 -0.00078 -0.00368 -0.00419 0.00787 D24 -3.12682 -0.00007 -0.00004 -0.00436 -0.00433 -3.13114 D25 -3.11567 0.00014 -0.03486 0.00569 -0.02877 3.13875 D26 0.02863 0.00014 -0.03412 0.00500 -0.02890 -0.00027 D27 -1.53169 0.00034 -0.40251 0.02236 -0.38117 -1.91286 D28 0.54403 0.00027 -0.44596 0.02687 -0.41970 0.12434 D29 2.61546 0.00036 -0.40133 0.02714 -0.37270 2.24276 D30 1.59574 0.00012 -0.36697 0.01283 -0.35578 1.23996 D31 -2.61172 0.00005 -0.41043 0.01735 -0.39430 -3.00602 D32 -0.54030 0.00014 -0.36579 0.01761 -0.34730 -0.88761 D33 -0.00871 0.00002 -0.00162 0.00248 0.00085 -0.00786 D34 3.13901 0.00004 -0.00174 0.00205 0.00021 3.13922 D35 3.13018 0.00002 -0.00237 0.00316 0.00098 3.13116 D36 -0.00528 0.00003 -0.00249 0.00273 0.00034 -0.00494 D37 -1.05389 0.00013 -0.00608 0.01891 0.01371 -1.04018 D38 0.97952 0.00039 -0.02079 0.01387 -0.00469 0.97483 D39 3.11179 -0.00005 0.00886 0.01502 0.02330 3.13509 D40 -1.13799 0.00021 -0.00585 0.00998 0.00490 -1.13309 D41 1.09493 -0.00005 0.01973 0.01166 0.03064 1.12557 D42 3.12833 0.00021 0.00502 0.00663 0.01224 3.14057 D43 -0.10739 0.00039 0.61141 -0.02786 0.58505 0.47765 D44 2.02745 0.00032 0.59561 -0.02657 0.57013 2.59758 D45 -2.25751 0.00025 0.60219 -0.02773 0.57373 -1.68378 D46 -0.58249 -0.00055 -0.37772 0.00948 -0.36995 -0.95244 D47 1.37918 -0.00044 -0.38410 0.00774 -0.37623 1.00295 Item Value Threshold Converged? Maximum Force 0.002483 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.673236 0.001800 NO RMS Displacement 0.158329 0.001200 NO Predicted change in Energy=-1.503899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.279979 -1.293665 0.443125 2 6 0 -1.980615 -1.731909 0.687795 3 6 0 -0.904686 -0.824396 0.680338 4 6 0 -1.148078 0.535037 0.418091 5 6 0 -2.463596 0.964522 0.165285 6 6 0 -3.523514 0.060591 0.181670 7 1 0 0.734329 -1.173480 2.017191 8 1 0 -4.106685 -2.002255 0.450471 9 1 0 -1.793373 -2.786180 0.883770 10 6 0 0.468209 -1.328235 0.952503 11 6 0 -0.070456 1.583506 0.374734 12 1 0 -2.655778 2.015746 -0.048177 13 1 0 -4.538267 0.402731 -0.012964 14 1 0 -0.141500 2.268767 1.247246 15 16 0 1.695851 -0.427761 -0.063386 16 8 0 1.352220 -0.637745 -1.467586 17 8 0 1.275685 1.111829 0.461767 18 1 0 0.553923 -2.414686 0.769764 19 1 0 -0.130944 2.174727 -0.564280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392935 0.000000 3 C 2.432796 1.407571 0.000000 4 C 2.808875 2.430000 1.405728 0.000000 5 C 2.417248 2.788732 2.428107 1.406753 0.000000 6 C 1.400600 2.418627 2.808938 2.433863 1.393121 7 H 4.313559 3.074094 2.143690 3.003267 4.269348 8 H 1.088851 2.156290 3.419501 3.897724 3.403357 9 H 2.152153 1.088555 2.163272 3.415222 3.877265 10 C 3.782800 2.495949 1.487538 2.523840 3.804199 11 C 4.310896 3.839100 2.566579 1.504140 2.480751 12 H 3.403411 3.878455 3.415181 2.164038 1.089758 13 H 2.160803 3.404311 3.897360 3.420043 2.156767 14 H 4.815349 4.438551 3.235969 2.169451 2.874686 15 S 5.075946 3.972590 2.733723 3.040845 4.392236 16 O 5.053544 4.117116 3.121225 3.344052 4.449042 17 O 5.151779 4.329136 2.924169 2.491832 3.753907 18 H 4.007766 2.626173 2.159760 3.423646 4.570543 19 H 4.791767 4.500087 3.338037 2.165225 2.727293 6 7 8 9 10 6 C 0.000000 7 H 4.798051 0.000000 8 H 2.160480 5.155278 0.000000 9 H 3.404473 3.205420 2.480665 0.000000 10 C 4.296147 1.108300 4.651451 2.691669 0.000000 11 C 3.778909 3.308521 5.399496 4.724586 3.016987 12 H 2.151377 5.092124 4.300943 4.966967 4.684321 13 H 1.088423 5.865683 2.486964 4.302061 5.384531 14 H 4.177261 3.634413 5.882106 5.330411 3.660197 15 S 5.247887 2.410275 6.034277 4.316703 1.830298 16 O 5.194276 3.579452 5.944785 4.476539 2.667412 17 O 4.920962 2.816922 6.218324 4.979124 2.616630 18 H 4.806074 1.768958 4.689703 2.379245 1.105042 19 H 4.066392 4.315459 5.855204 5.428731 3.863983 11 12 13 14 15 11 C 0.000000 12 H 2.655104 0.000000 13 H 4.637443 2.479279 0.000000 14 H 1.111713 2.839671 4.939816 0.000000 15 S 2.712376 4.990755 6.289395 3.516373 0.000000 16 O 3.217469 5.011964 6.156001 4.248450 1.460806 17 O 1.429038 4.066142 5.876243 1.990953 1.680079 18 H 4.065887 5.531721 5.872045 4.758817 2.438444 19 H 1.111283 2.581942 4.782093 1.813997 3.218854 16 17 18 19 16 O 0.000000 17 O 2.605623 0.000000 18 H 2.966570 3.612771 0.000000 19 H 3.305410 2.039885 4.828192 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 -2.891878 -0.883178 -0.149244 2 6 0 -1.665639 -1.435196 0.213911 3 6 0 -0.531416 -0.617624 0.376300 4 6 0 -0.641013 0.767655 0.164024 5 6 0 -1.882967 1.312627 -0.209485 6 6 0 -3.002094 0.496923 -0.361035 7 1 0 0.912075 -1.158785 1.865892 8 1 0 -3.764404 -1.522685 -0.273037 9 1 0 -1.581291 -2.509046 0.371021 10 6 0 0.759605 -1.242134 0.771299 11 6 0 0.509526 1.727105 0.298758 12 1 0 -1.970422 2.384651 -0.384663 13 1 0 -3.959338 0.928081 -0.648181 14 1 0 0.389685 2.374655 1.194427 15 16 0 2.159764 -0.396985 -0.050448 16 8 0 1.965514 -0.513357 -1.493597 17 8 0 1.797770 1.145352 0.508856 18 1 0 0.784619 -2.322313 0.539554 19 1 0 0.601840 2.364182 -0.607090 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0489842 0.7626188 0.6390109 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 343.8078884162 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999474 -0.032043 0.004210 0.002779 Ang= -3.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.776967413714E-01 A.U. after 18 cycles NFock= 17 Conv=0.33D-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 -0.000466368 0.000281582 -0.000110555 2 6 0.000364213 -0.000014663 0.000142182 3 6 -0.000047445 0.000350578 0.000012174 4 6 -0.000264751 -0.000260227 -0.000118787 5 6 0.000709411 0.000260080 0.000210184 6 6 -0.000325979 -0.000410509 0.000058381 7 1 -0.000101055 0.000035384 0.000046091 8 1 0.000078625 -0.000114159 0.000033869 9 1 -0.000117238 -0.000126855 -0.000020529 10 6 0.000387904 0.000792503 -0.000173326 11 6 -0.000046533 -0.000434373 -0.000106195 12 1 -0.000123349 -0.000002889 0.000000494 13 1 0.000086883 0.000134507 -0.000015783 14 1 -0.000209723 0.000093959 -0.000005265 15 16 -0.000572351 -0.000580605 0.000693345 16 8 -0.000094714 0.000256853 0.000013006 17 8 0.000197096 -0.000245508 -0.000089519 18 1 0.000373424 0.000128940 -0.000477112 19 1 0.000171950 -0.000144598 -0.000092657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792503 RMS 0.000283211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001011962 RMS 0.000185536 Search for a local minimum. Step number 18 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 15 16 17 18 DE= -6.08D-04 DEPred=-1.50D-04 R= 4.04D+00 TightC=F SS= 1.41D+00 RLast= 1.50D+00 DXNew= 1.0668D+00 4.5121D+00 Trust test= 4.04D+00 RLast= 1.50D+00 DXMaxT set to 1.07D+00 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- -0.10231 0.00007 0.00965 0.01315 0.01564 Eigenvalues --- 0.01659 0.02131 0.02139 0.02142 0.02143 Eigenvalues --- 0.02151 0.02173 0.04413 0.05319 0.06447 Eigenvalues --- 0.06897 0.09469 0.09621 0.10923 0.12414 Eigenvalues --- 0.12589 0.15999 0.16002 0.16005 0.16496 Eigenvalues --- 0.17795 0.19100 0.21316 0.22002 0.22595 Eigenvalues --- 0.24218 0.25137 0.25918 0.30772 0.33422 Eigenvalues --- 0.33876 0.34105 0.34620 0.35109 0.35149 Eigenvalues --- 0.35231 0.35260 0.36149 0.38086 0.42450 Eigenvalues --- 0.43887 0.45954 0.46437 0.50872 0.52094 Eigenvalues --- 0.76485 Eigenvalue 2 is 7.12D-05 Eigenvector: D43 D45 D44 D28 D31 1 -0.39109 -0.38467 -0.37810 0.28274 0.25833 D47 D29 D27 D46 D32 1 0.25390 0.25268 0.25060 0.24647 0.22827 Use linear search instead of GDIIS. RFO step: Lambda=-1.02307610D-01 EMin=-1.02305978D-01 I= 1 Eig= -1.02D-01 Dot1= 2.45D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.45D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.81D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07339467 RMS(Int)= 0.00647279 Iteration 2 RMS(Cart)= 0.00529804 RMS(Int)= 0.00198590 Iteration 3 RMS(Cart)= 0.00004072 RMS(Int)= 0.00198559 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00198559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63227 0.00037 0.00000 0.03091 0.03095 2.66322 R2 2.64675 -0.00009 0.00000 -0.07102 -0.07062 2.57613 R3 2.05763 0.00001 0.00000 -0.00040 -0.00040 2.05723 R4 2.65992 0.00013 0.00000 -0.03070 -0.03107 2.62886 R5 2.05707 0.00010 0.00000 0.00125 0.00125 2.05832 R6 2.65644 -0.00047 0.00000 0.13645 0.13574 2.79218 R7 2.81104 0.00006 0.00000 -0.01992 -0.02179 2.78925 R8 2.65838 -0.00032 0.00000 -0.04805 -0.04806 2.61032 R9 2.84241 -0.00024 0.00000 0.11811 0.11974 2.96216 R10 2.63262 0.00032 0.00000 0.04053 0.04090 2.67352 R11 2.05934 0.00002 0.00000 -0.00492 -0.00492 2.05442 R12 2.05682 -0.00004 0.00000 -0.00342 -0.00342 2.05340 R13 2.09438 0.00002 0.00000 -0.01195 -0.01195 2.08244 R14 3.45876 -0.00101 0.00000 -0.08838 -0.09087 3.36789 R15 2.08823 -0.00002 0.00000 -0.00614 -0.00614 2.08209 R16 2.10083 0.00007 0.00000 0.01453 0.01453 2.11536 R17 2.70049 -0.00002 0.00000 0.12196 0.12406 2.82455 R18 2.10002 -0.00001 0.00000 -0.01502 -0.01502 2.08500 R19 2.76052 -0.00003 0.00000 -0.00535 -0.00535 2.75517 R20 3.17489 -0.00048 0.00000 0.26223 0.26331 3.43820 A1 2.09347 -0.00010 0.00000 0.01148 0.01143 2.10490 A2 2.09707 -0.00010 0.00000 -0.03225 -0.03224 2.06483 A3 2.09264 0.00020 0.00000 0.02079 0.02081 2.11345 A4 2.10512 -0.00003 0.00000 0.00309 0.00224 2.10737 A5 2.09069 -0.00013 0.00000 -0.03332 -0.03290 2.05779 A6 2.08737 0.00016 0.00000 0.03024 0.03066 2.11803 A7 2.08535 -0.00002 0.00000 -0.01296 -0.01183 2.07352 A8 2.07845 0.00019 0.00000 -0.03030 -0.02711 2.05135 A9 2.11939 -0.00017 0.00000 0.04328 0.03883 2.15821 A10 2.08367 0.00021 0.00000 -0.02329 -0.02369 2.05998 A11 2.15968 -0.00017 0.00000 -0.03514 -0.03574 2.12394 A12 2.03978 -0.00004 0.00000 0.05803 0.05830 2.09808 A13 2.10746 0.00000 0.00000 0.01156 0.01144 2.11890 A14 2.08820 0.00012 0.00000 0.01149 0.01155 2.09975 A15 2.08753 -0.00013 0.00000 -0.02304 -0.02299 2.06454 A16 2.09127 -0.00007 0.00000 0.01009 0.01037 2.10164 A17 2.09374 0.00020 0.00000 0.01873 0.01858 2.11233 A18 2.09816 -0.00013 0.00000 -0.02881 -0.02895 2.06921 A19 1.92845 -0.00007 0.00000 -0.04362 -0.04488 1.88357 A20 1.92928 0.00034 0.00000 0.06692 0.06562 1.99490 A21 1.95448 0.00009 0.00000 0.02254 0.02612 1.98060 A22 1.87911 -0.00003 0.00000 -0.01250 -0.01224 1.86687 A23 1.85201 0.00018 0.00000 0.03437 0.03382 1.88583 A24 1.91760 -0.00051 0.00000 -0.07165 -0.07113 1.84647 A25 1.94041 -0.00019 0.00000 -0.02946 -0.03213 1.90828 A26 2.02979 0.00023 0.00000 0.05501 0.05697 2.08676 A27 1.93500 0.00002 0.00000 -0.02853 -0.02796 1.90704 A28 1.78836 0.00002 0.00000 0.03340 0.03564 1.82400 A29 1.90896 0.00006 0.00000 0.00326 0.00281 1.91177 A30 1.85286 -0.00014 0.00000 -0.03069 -0.03367 1.81919 A31 1.88077 0.00006 0.00000 0.00176 0.00662 1.88739 A32 1.68062 -0.00004 0.00000 0.09361 0.09176 1.77238 A33 1.95343 -0.00016 0.00000 -0.15794 -0.15969 1.79373 A34 2.11649 -0.00016 0.00000 -0.07483 -0.07869 2.03780 D1 0.00424 0.00002 0.00000 0.00043 0.00008 0.00432 D2 -3.13408 0.00002 0.00000 -0.00016 -0.00156 -3.13564 D3 3.14133 0.00001 0.00000 0.00597 0.00621 -3.13564 D4 0.00301 0.00001 0.00000 0.00538 0.00457 0.00758 D5 0.00177 0.00001 0.00000 0.00017 0.00082 0.00259 D6 3.13789 -0.00001 0.00000 0.00090 0.00124 3.13913 D7 -3.13534 0.00002 0.00000 -0.00522 -0.00534 -3.14068 D8 0.00078 0.00000 0.00000 -0.00449 -0.00492 -0.00414 D9 -0.00417 -0.00005 0.00000 0.00176 0.00086 -0.00330 D10 3.13640 0.00003 0.00000 0.02039 0.01693 -3.12985 D11 3.13416 -0.00004 0.00000 0.00223 0.00244 3.13660 D12 -0.00846 0.00003 0.00000 0.02086 0.01851 0.01005 D13 -0.00185 0.00004 0.00000 -0.00442 -0.00265 -0.00450 D14 -3.13194 0.00004 0.00000 0.03802 0.03811 -3.09383 D15 3.14080 -0.00004 0.00000 -0.02346 -0.01973 3.12107 D16 0.01071 -0.00004 0.00000 0.01899 0.02103 0.03173 D17 -1.69116 0.00008 0.00000 0.03744 0.03781 -1.65335 D18 2.51376 -0.00004 0.00000 0.03818 0.04182 2.55557 D19 0.36934 0.00031 0.00000 0.06627 0.06654 0.43588 D20 1.44938 0.00016 0.00000 0.05641 0.05469 1.50408 D21 -0.62888 0.00003 0.00000 0.05715 0.05870 -0.57018 D22 -2.77330 0.00039 0.00000 0.08524 0.08342 -2.68988 D23 0.00787 0.00000 0.00000 0.00505 0.00359 0.01146 D24 -3.13114 -0.00001 0.00000 0.00307 0.00265 -3.12849 D25 3.13875 -0.00001 0.00000 -0.03509 -0.03714 3.10160 D26 -0.00027 -0.00002 0.00000 -0.03706 -0.03808 -0.03835 D27 -1.91286 -0.00020 0.00000 -0.13274 -0.13037 -2.04323 D28 0.12434 -0.00016 0.00000 -0.07356 -0.06824 0.05609 D29 2.24276 -0.00016 0.00000 -0.09678 -0.09497 2.14779 D30 1.23996 -0.00020 0.00000 -0.09081 -0.08822 1.15175 D31 -3.00602 -0.00016 0.00000 -0.03162 -0.02610 -3.03212 D32 -0.88761 -0.00015 0.00000 -0.05485 -0.05282 -0.94042 D33 -0.00786 -0.00002 0.00000 -0.00308 -0.00292 -0.01078 D34 3.13922 0.00000 0.00000 -0.00397 -0.00348 3.13574 D35 3.13116 -0.00001 0.00000 -0.00106 -0.00195 3.12921 D36 -0.00494 0.00001 0.00000 -0.00194 -0.00251 -0.00746 D37 -1.04018 0.00022 0.00000 0.03856 0.03611 -1.00407 D38 0.97483 0.00005 0.00000 -0.09425 -0.09877 0.87605 D39 3.13509 0.00013 0.00000 0.05994 0.06034 -3.08775 D40 -1.13309 -0.00004 0.00000 -0.07287 -0.07454 -1.20763 D41 1.12557 0.00021 0.00000 0.06346 0.06238 1.18795 D42 3.14057 0.00004 0.00000 -0.06936 -0.07250 3.06807 D43 0.47765 0.00009 0.00000 -0.07367 -0.07218 0.40547 D44 2.59758 -0.00001 0.00000 -0.05570 -0.05089 2.54669 D45 -1.68378 0.00001 0.00000 -0.04960 -0.04629 -1.73007 D46 -0.95244 0.00007 0.00000 0.14028 0.14035 -0.81208 D47 1.00295 0.00008 0.00000 0.14255 0.13709 1.14004 Item Value Threshold Converged? Maximum Force 0.001012 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.251291 0.001800 NO RMS Displacement 0.074225 0.001200 NO Predicted change in Energy=-1.843667D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.289765 -1.290372 0.453444 2 6 0 -1.972631 -1.732756 0.689272 3 6 0 -0.909605 -0.835423 0.685163 4 6 0 -1.184529 0.592740 0.424510 5 6 0 -2.492632 0.969754 0.190472 6 6 0 -3.546745 0.026378 0.211528 7 1 0 0.663420 -1.273245 1.999628 8 1 0 -4.092300 -2.025734 0.471345 9 1 0 -1.816801 -2.795143 0.872141 10 6 0 0.442013 -1.377739 0.925192 11 6 0 -0.031638 1.651531 0.341575 12 1 0 -2.735253 2.008893 -0.017429 13 1 0 -4.559283 0.374654 0.026592 14 1 0 -0.157594 2.401745 1.162780 15 16 0 1.738925 -0.532189 0.042389 16 8 0 1.431790 -0.591154 -1.381649 17 8 0 1.389903 1.204493 0.457608 18 1 0 0.541844 -2.441967 0.657987 19 1 0 -0.076375 2.162680 -0.635190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409313 0.000000 3 C 2.434304 1.391132 0.000000 4 C 2.824707 2.469644 1.477557 0.000000 5 C 2.410963 2.796920 2.451399 1.381320 0.000000 6 C 1.363228 2.408449 2.814522 2.438481 1.414764 7 H 4.244838 2.979420 2.096166 3.062322 4.273728 8 H 1.088641 2.150890 3.404718 3.913277 3.407459 9 H 2.146920 1.089215 2.167595 3.475326 3.885340 10 C 3.762492 2.451979 1.476005 2.603673 3.829187 11 C 4.391207 3.916854 2.659665 1.567505 2.558152 12 H 3.378514 3.883422 3.452067 2.146053 1.087152 13 H 2.136864 3.401631 3.901045 3.405123 2.156860 14 H 4.893402 4.540117 3.357513 2.207291 2.906610 15 S 5.102111 3.954171 2.742229 3.155640 4.492642 16 O 5.113664 4.145124 3.132652 3.392483 4.506561 17 O 5.303175 4.470764 3.082333 2.646325 3.898787 18 H 4.006150 2.612765 2.165277 3.499189 4.589821 19 H 4.840926 4.530387 3.380270 2.194465 2.818348 6 7 8 9 10 6 C 0.000000 7 H 4.755187 0.000000 8 H 2.139228 5.051610 0.000000 9 H 3.374921 3.120721 2.435267 0.000000 10 C 4.288478 1.101978 4.602811 2.667225 0.000000 11 C 3.874791 3.433156 5.479789 4.820914 3.121127 12 H 2.154370 5.137307 4.284705 4.971283 4.738442 13 H 1.086615 5.821088 2.485506 4.275953 5.375065 14 H 4.246598 3.857451 5.963435 5.463065 3.834120 15 S 5.317791 2.353011 6.034722 4.295653 1.782211 16 O 5.263589 3.533932 6.000598 4.526641 2.630568 17 O 5.081240 3.007455 6.363105 5.143138 2.790171 18 H 4.796729 1.783451 4.656541 2.394536 1.101792 19 H 4.162233 4.392623 5.907189 5.466364 3.903599 11 12 13 14 15 11 C 0.000000 12 H 2.750659 0.000000 13 H 4.714784 2.449440 0.000000 14 H 1.119403 2.862089 4.977437 0.000000 15 S 2.827196 5.145770 6.363178 3.668791 0.000000 16 O 3.184456 5.097607 6.229678 4.237653 1.457975 17 O 1.494687 4.229614 6.022227 2.079766 1.819419 18 H 4.145567 5.568277 5.861187 4.919916 2.336497 19 H 1.103333 2.734028 4.871493 1.815611 3.319148 16 17 18 19 16 O 0.000000 17 O 2.570791 0.000000 18 H 2.894413 3.749137 0.000000 19 H 3.227285 2.064535 4.822580 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 -2.916166 -0.879801 -0.143396 2 6 0 -1.666130 -1.436487 0.193760 3 6 0 -0.546511 -0.626318 0.352911 4 6 0 -0.689038 0.831363 0.157910 5 6 0 -1.935017 1.322174 -0.180743 6 6 0 -3.050881 0.464527 -0.325119 7 1 0 0.845312 -1.259077 1.786911 8 1 0 -3.767145 -1.549920 -0.252552 9 1 0 -1.607247 -2.516401 0.323017 10 6 0 0.730083 -1.285406 0.691291 11 6 0 0.539580 1.799631 0.258056 12 1 0 -2.079061 2.387150 -0.344989 13 1 0 -4.010867 0.900838 -0.587401 14 1 0 0.383210 2.510091 1.108854 15 16 0 2.169506 -0.495737 -0.002078 16 8 0 2.008945 -0.450401 -1.450476 17 8 0 1.905326 1.236868 0.486365 18 1 0 0.780173 -2.337490 0.367941 19 1 0 0.633834 2.366764 -0.683655 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9967524 0.7466196 0.6143242 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 340.8144251322 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002258 0.000429 0.001481 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.566106315677E-01 A.U. after 18 cycles NFock= 17 Conv=0.36D-08 -V/T= 0.9983 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 0.001406230 -0.019415221 0.004127957 2 6 0.001683305 0.003695703 0.000412491 3 6 -0.018045805 0.034182480 -0.012575286 4 6 0.043895493 -0.026103304 0.005233909 5 6 0.003984223 0.003179602 0.001050386 6 6 -0.001807185 0.020837867 -0.003246818 7 1 0.001849866 -0.003063478 0.007770713 8 1 -0.001521497 -0.000704389 -0.000390255 9 1 0.001823666 0.000530578 -0.000033547 10 6 0.002763062 0.008673858 0.007116634 11 6 0.005850750 -0.027859139 0.005565565 12 1 -0.000014452 0.001872549 -0.000415287 13 1 -0.001890231 0.000840206 -0.000487982 14 1 0.005364373 -0.008036485 -0.004426079 15 16 -0.001096883 0.052778235 -0.005049089 16 8 0.002414679 -0.004114956 -0.004131542 17 8 -0.042950874 -0.030347747 -0.001477290 18 1 -0.004119512 -0.005736252 0.001598595 19 1 0.000410791 -0.001210109 -0.000643075 ------------------------------------------------------------------- Cartesian Forces: Max 0.052778235 RMS 0.014525129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048232085 RMS 0.009783854 Search for a local minimum. Step number 19 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 15 16 19 18 ITU= 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99471. Iteration 1 RMS(Cart)= 0.07093758 RMS(Int)= 0.00933515 Iteration 2 RMS(Cart)= 0.01021140 RMS(Int)= 0.00004950 Iteration 3 RMS(Cart)= 0.00005696 RMS(Int)= 0.00001039 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66322 0.00252 -0.03079 0.00000 -0.03079 2.63243 R2 2.57613 0.01830 0.07025 0.00000 0.07025 2.64637 R3 2.05723 0.00159 0.00039 0.00000 0.00039 2.05763 R4 2.62886 -0.00106 0.03090 0.00000 0.03090 2.65976 R5 2.05832 -0.00026 -0.00124 0.00000 -0.00124 2.05708 R6 2.79218 -0.04203 -0.13502 0.00000 -0.13502 2.65716 R7 2.78925 0.00419 0.02168 0.00000 0.02169 2.81094 R8 2.61032 -0.00112 0.04781 0.00000 0.04781 2.65812 R9 2.96216 -0.04094 -0.11911 0.00000 -0.11912 2.84304 R10 2.67352 -0.00253 -0.04068 0.00000 -0.04068 2.63283 R11 2.05442 0.00187 0.00490 0.00000 0.00490 2.05932 R12 2.05340 0.00211 0.00340 0.00000 0.00340 2.05680 R13 2.08244 0.00766 0.01188 0.00000 0.01188 2.09432 R14 3.36789 0.01039 0.09039 0.00000 0.09040 3.45830 R15 2.08209 0.00478 0.00611 0.00000 0.00611 2.08819 R16 2.11536 -0.00924 -0.01445 0.00000 -0.01445 2.10091 R17 2.82455 -0.04823 -0.12340 0.00000 -0.12342 2.70113 R18 2.08500 -0.00001 0.01495 0.00000 0.01495 2.09994 R19 2.75517 0.00369 0.00532 0.00000 0.00532 2.76049 R20 3.43820 -0.04337 -0.26192 0.00000 -0.26193 3.17627 A1 2.10490 -0.00687 -0.01137 0.00000 -0.01137 2.09353 A2 2.06483 0.00404 0.03207 0.00000 0.03207 2.09690 A3 2.11345 0.00284 -0.02070 0.00000 -0.02070 2.09275 A4 2.10737 0.00031 -0.00223 0.00000 -0.00223 2.10514 A5 2.05779 0.00177 0.03272 0.00000 0.03272 2.09051 A6 2.11803 -0.00209 -0.03049 0.00000 -0.03050 2.08753 A7 2.07352 0.00475 0.01176 0.00000 0.01176 2.08528 A8 2.05135 0.00559 0.02696 0.00000 0.02695 2.07829 A9 2.15821 -0.01031 -0.03862 0.00000 -0.03860 2.11961 A10 2.05998 0.00862 0.02357 0.00000 0.02357 2.08355 A11 2.12394 0.00815 0.03555 0.00000 0.03555 2.15949 A12 2.09808 -0.01667 -0.05799 0.00000 -0.05799 2.04009 A13 2.11890 -0.00039 -0.01138 0.00000 -0.01138 2.10752 A14 2.09975 -0.00022 -0.01149 0.00000 -0.01149 2.08826 A15 2.06454 0.00061 0.02287 0.00000 0.02287 2.08740 A16 2.10164 -0.00642 -0.01032 0.00000 -0.01032 2.09132 A17 2.11233 0.00341 -0.01848 0.00000 -0.01848 2.09384 A18 2.06921 0.00301 0.02880 0.00000 0.02880 2.09801 A19 1.88357 0.00182 0.04464 0.00000 0.04465 1.92822 A20 1.99490 -0.00566 -0.06527 0.00000 -0.06527 1.92963 A21 1.98060 -0.00165 -0.02598 0.00000 -0.02600 1.95460 A22 1.86687 0.00302 0.01217 0.00000 0.01217 1.87904 A23 1.88583 -0.00240 -0.03364 0.00000 -0.03364 1.85219 A24 1.84647 0.00517 0.07075 0.00000 0.07075 1.91722 A25 1.90828 -0.00157 0.03196 0.00000 0.03198 1.94026 A26 2.08676 0.00624 -0.05667 0.00000 -0.05668 2.03008 A27 1.90704 0.00091 0.02781 0.00000 0.02781 1.93485 A28 1.82400 -0.00417 -0.03545 0.00000 -0.03546 1.78854 A29 1.91177 0.00198 -0.00280 0.00000 -0.00279 1.90898 A30 1.81919 -0.00360 0.03349 0.00000 0.03351 1.85270 A31 1.88739 0.00491 -0.00658 0.00000 -0.00661 1.88078 A32 1.77238 -0.01124 -0.09127 0.00000 -0.09127 1.68112 A33 1.79373 0.00550 0.15885 0.00000 0.15886 1.95259 A34 2.03780 0.00755 0.07827 0.00000 0.07830 2.11610 D1 0.00432 -0.00043 -0.00008 0.00000 -0.00008 0.00424 D2 -3.13564 -0.00070 0.00155 0.00000 0.00156 -3.13408 D3 -3.13564 -0.00016 -0.00618 0.00000 -0.00618 3.14136 D4 0.00758 -0.00043 -0.00455 0.00000 -0.00455 0.00304 D5 0.00259 0.00016 -0.00082 0.00000 -0.00082 0.00177 D6 3.13913 0.00036 -0.00124 0.00000 -0.00124 3.13789 D7 -3.14068 -0.00012 0.00532 0.00000 0.00532 -3.13537 D8 -0.00414 0.00008 0.00489 0.00000 0.00490 0.00076 D9 -0.00330 -0.00002 -0.00086 0.00000 -0.00086 -0.00416 D10 -3.12985 -0.00195 -0.01684 0.00000 -0.01683 3.13650 D11 3.13660 0.00026 -0.00243 0.00000 -0.00243 3.13417 D12 0.01005 -0.00167 -0.01841 0.00000 -0.01840 -0.00835 D13 -0.00450 0.00066 0.00264 0.00000 0.00263 -0.00187 D14 -3.09383 -0.00104 -0.03790 0.00000 -0.03791 -3.13174 D15 3.12107 0.00287 0.01962 0.00000 0.01961 3.14068 D16 0.03173 0.00117 -0.02092 0.00000 -0.02093 0.01080 D17 -1.65335 0.00153 -0.03761 0.00000 -0.03761 -1.69097 D18 2.55557 -0.00004 -0.04159 0.00000 -0.04161 2.51396 D19 0.43588 -0.00126 -0.06619 0.00000 -0.06619 0.36969 D20 1.50408 -0.00065 -0.05441 0.00000 -0.05440 1.44968 D21 -0.57018 -0.00222 -0.05839 0.00000 -0.05840 -0.62858 D22 -2.68988 -0.00344 -0.08298 0.00000 -0.08297 -2.77285 D23 0.01146 -0.00090 -0.00357 0.00000 -0.00356 0.00790 D24 -3.12849 -0.00077 -0.00264 0.00000 -0.00264 -3.13113 D25 3.10160 0.00153 0.03695 0.00000 0.03696 3.13856 D26 -0.03835 0.00166 0.03788 0.00000 0.03789 -0.00047 D27 -2.04323 0.00532 0.12968 0.00000 0.12967 -1.91356 D28 0.05609 0.00288 0.06788 0.00000 0.06786 0.12395 D29 2.14779 0.00330 0.09446 0.00000 0.09446 2.24224 D30 1.15175 0.00282 0.08775 0.00000 0.08774 1.23948 D31 -3.03212 0.00038 0.02596 0.00000 0.02593 -3.00619 D32 -0.94042 0.00080 0.05254 0.00000 0.05253 -0.88790 D33 -0.01078 0.00060 0.00291 0.00000 0.00290 -0.00787 D34 3.13574 0.00040 0.00346 0.00000 0.00346 3.13920 D35 3.12921 0.00047 0.00194 0.00000 0.00195 3.13116 D36 -0.00746 0.00027 0.00250 0.00000 0.00250 -0.00495 D37 -1.00407 -0.00189 -0.03591 0.00000 -0.03590 -1.03997 D38 0.87605 0.00112 0.09825 0.00000 0.09827 0.97433 D39 -3.08775 -0.00284 -0.06002 0.00000 -0.06002 3.13541 D40 -1.20763 0.00018 0.07414 0.00000 0.07415 -1.13348 D41 1.18795 -0.00389 -0.06205 0.00000 -0.06204 1.12590 D42 3.06807 -0.00088 0.07212 0.00000 0.07213 3.14020 D43 0.40547 0.00637 0.07180 0.00000 0.07179 0.47727 D44 2.54669 0.00497 0.05062 0.00000 0.05060 2.59729 D45 -1.73007 0.00404 0.04604 0.00000 0.04603 -1.68404 D46 -0.81208 -0.00461 -0.13961 0.00000 -0.13962 -0.95170 D47 1.14004 -0.00130 -0.13636 0.00000 -0.13634 1.00370 Item Value Threshold Converged? Maximum Force 0.048232 0.000450 NO RMS Force 0.009784 0.000300 NO Maximum Displacement 0.249724 0.001800 NO RMS Displacement 0.073830 0.001200 NO Predicted change in Energy=-8.850101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.280079 -1.293539 0.443230 2 6 0 -1.980653 -1.731818 0.688002 3 6 0 -0.904751 -0.824409 0.680480 4 6 0 -1.148237 0.535358 0.418006 5 6 0 -2.463688 0.964576 0.165149 6 6 0 -3.523618 0.060486 0.181642 7 1 0 0.733844 -1.173877 2.017363 8 1 0 -4.106690 -2.002237 0.450698 9 1 0 -1.793634 -2.786112 0.884085 10 6 0 0.467996 -1.328502 0.952624 11 6 0 -0.070180 1.583840 0.374351 12 1 0 -2.656082 2.015716 -0.048465 13 1 0 -4.538333 0.402668 -0.013059 14 1 0 -0.141540 2.269596 1.246499 15 16 0 1.696154 -0.428522 -0.062636 16 8 0 1.352703 -0.637920 -1.466952 17 8 0 1.276322 1.112226 0.461733 18 1 0 0.553707 -2.414886 0.769588 19 1 0 -0.130495 2.174500 -0.564979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393021 0.000000 3 C 2.432808 1.407485 0.000000 4 C 2.808959 2.430206 1.406110 0.000000 5 C 2.417211 2.788771 2.428234 1.406618 0.000000 6 C 1.400401 2.418573 2.808975 2.433886 1.393235 7 H 4.313211 3.073597 2.143450 3.003608 4.269413 8 H 1.088850 2.156263 3.419428 3.897807 3.403377 9 H 2.152126 1.088559 2.163296 3.415542 3.877307 10 C 3.782693 2.495711 1.487483 2.524282 3.804352 11 C 4.311323 3.839515 2.567078 1.504470 2.481156 12 H 3.403279 3.878480 3.415382 2.163944 1.089744 13 H 2.160677 3.404298 3.897388 3.419967 2.156769 14 H 4.815766 4.439096 3.236624 2.169660 2.874850 15 S 5.076125 3.972525 2.733798 3.041487 4.392823 16 O 5.053840 4.117245 3.121273 3.344301 4.449336 17 O 5.152556 4.329858 2.924976 2.492624 3.754655 18 H 4.007723 2.626066 2.159782 3.424057 4.570644 19 H 4.792041 4.500264 3.338277 2.165374 2.727781 6 7 8 9 10 6 C 0.000000 7 H 4.797864 0.000000 8 H 2.160368 5.154744 0.000000 9 H 3.404319 3.204960 2.480426 0.000000 10 C 4.296124 1.108266 4.651193 2.691523 0.000000 11 C 3.779415 3.309222 5.399925 4.725104 3.017577 12 H 2.151393 5.092421 4.300857 4.966994 4.684639 13 H 1.088414 5.865489 2.486957 4.301925 5.384498 14 H 4.177623 3.635661 5.882539 5.331130 3.661176 15 S 5.248315 2.409977 6.034326 4.316611 1.830051 16 O 5.194626 3.579202 5.945058 4.476778 2.667200 17 O 4.921791 2.817895 6.219069 4.979965 2.617540 18 H 4.806009 1.769039 4.689485 2.379271 1.105025 19 H 4.066913 4.315924 5.855498 5.428950 3.864238 11 12 13 14 15 11 C 0.000000 12 H 2.655594 0.000000 13 H 4.637849 2.479122 0.000000 14 H 1.111754 2.839773 4.940009 0.000000 15 S 2.713023 4.991639 6.289846 3.517215 0.000000 16 O 3.217330 5.012410 6.156374 4.248439 1.460791 17 O 1.429378 4.066988 5.876998 1.991405 1.680812 18 H 4.066357 5.531925 5.871969 4.759747 2.437914 19 H 1.111241 2.582748 4.782577 1.814007 3.219428 16 17 18 19 16 O 0.000000 17 O 2.605508 0.000000 18 H 2.966162 3.613512 0.000000 19 H 3.305017 2.040024 4.828216 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 -2.891999 -0.883189 -0.149193 2 6 0 -1.665626 -1.435209 0.213834 3 6 0 -0.531486 -0.617662 0.376190 4 6 0 -0.641276 0.767998 0.163976 5 6 0 -1.883268 1.312659 -0.209357 6 6 0 -3.002370 0.496718 -0.360852 7 1 0 0.911761 -1.159327 1.865489 8 1 0 -3.764406 -1.522875 -0.272893 9 1 0 -1.581396 -2.509093 0.370809 10 6 0 0.759469 -1.242369 0.770882 11 6 0 0.509654 1.727521 0.298528 12 1 0 -1.971038 2.384650 -0.384499 13 1 0 -3.959636 0.927886 -0.647874 14 1 0 0.389612 2.375422 1.193967 15 16 0 2.159866 -0.397495 -0.050192 16 8 0 1.965714 -0.513032 -1.493406 17 8 0 1.798295 1.145864 0.508771 18 1 0 0.784596 -2.322420 0.538635 19 1 0 0.601981 2.364223 -0.607531 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0486980 0.7625284 0.6388740 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 343.7909630254 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000001 0.000003 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002250 -0.000427 -0.001478 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.776973845930E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000459320 0.000196576 -0.000091061 2 6 0.000375481 0.000011050 0.000143389 3 6 -0.000150090 0.000582020 -0.000067794 4 6 -0.000003353 -0.000427751 -0.000075505 5 6 0.000736901 0.000269805 0.000218769 6 6 -0.000325308 -0.000315953 0.000043731 7 1 -0.000089765 0.000021426 0.000085508 8 1 0.000070368 -0.000116960 0.000031632 9 1 -0.000107183 -0.000123010 -0.000020353 10 6 0.000405855 0.000854191 -0.000142253 11 6 -0.000008518 -0.000636347 -0.000086028 12 1 -0.000121678 0.000006821 -0.000001699 13 1 0.000076790 0.000137975 -0.000018485 14 1 -0.000178954 0.000048491 -0.000034732 15 16 -0.000629069 -0.000264551 0.000697849 16 8 -0.000082099 0.000236940 -0.000009803 17 8 -0.000036387 -0.000431382 -0.000114618 18 1 0.000352848 0.000101461 -0.000463682 19 1 0.000173479 -0.000150799 -0.000094864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854191 RMS 0.000294346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000982686 RMS 0.000208362 Search for a local minimum. Step number 20 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 15 16 19 18 20 ITU= 0 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00041 0.00425 0.01201 0.01596 0.01684 Eigenvalues --- 0.02121 0.02131 0.02140 0.02143 0.02144 Eigenvalues --- 0.02155 0.04409 0.05214 0.05789 0.06766 Eigenvalues --- 0.06853 0.09517 0.10158 0.11565 0.12431 Eigenvalues --- 0.12908 0.16000 0.16001 0.16006 0.16643 Eigenvalues --- 0.17991 0.21020 0.21996 0.22264 0.22815 Eigenvalues --- 0.24535 0.25417 0.30131 0.32506 0.33809 Eigenvalues --- 0.34072 0.34150 0.35103 0.35172 0.35235 Eigenvalues --- 0.35264 0.35683 0.35956 0.38110 0.42573 Eigenvalues --- 0.45009 0.46309 0.47093 0.51854 0.58165 Eigenvalues --- 0.76103 RFO step: Lambda=-2.45263964D-04 EMin= 4.09616101D-04 Quartic linear search produced a step of -0.00575. Iteration 1 RMS(Cart)= 0.05667817 RMS(Int)= 0.00600991 Iteration 2 RMS(Cart)= 0.00587414 RMS(Int)= 0.00132059 Iteration 3 RMS(Cart)= 0.00006296 RMS(Int)= 0.00131955 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00131955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63243 0.00038 0.00000 0.00506 0.00535 2.63777 R2 2.64637 -0.00002 0.00000 -0.00448 -0.00406 2.64232 R3 2.05763 0.00002 0.00000 -0.00027 -0.00027 2.05736 R4 2.65976 0.00011 0.00000 -0.00642 -0.00655 2.65322 R5 2.05708 0.00010 0.00000 -0.00013 -0.00013 2.05694 R6 2.65716 -0.00076 0.00000 0.00146 0.00152 2.65868 R7 2.81094 0.00006 0.00000 0.00175 0.00310 2.81404 R8 2.65812 -0.00034 0.00000 -0.00580 -0.00608 2.65204 R9 2.84304 -0.00049 0.00000 -0.00059 -0.00141 2.84163 R10 2.63283 0.00031 0.00000 0.00432 0.00444 2.63728 R11 2.05932 0.00003 0.00000 0.00040 0.00040 2.05972 R12 2.05680 -0.00002 0.00000 0.00022 0.00022 2.05702 R13 2.09432 0.00006 0.00000 -0.00009 -0.00009 2.09423 R14 3.45830 -0.00098 0.00000 -0.01650 -0.01542 3.44287 R15 2.08819 0.00000 0.00000 0.00137 0.00137 2.08956 R16 2.10091 0.00001 0.00000 0.00375 0.00375 2.10466 R17 2.70113 -0.00031 0.00000 -0.00509 -0.00643 2.69470 R18 2.09994 -0.00001 0.00000 0.00128 0.00128 2.10122 R19 2.76049 -0.00001 0.00000 0.00328 0.00328 2.76377 R20 3.17627 -0.00077 -0.00001 0.03239 0.03150 3.20778 A1 2.09353 -0.00014 0.00000 -0.00081 -0.00057 2.09296 A2 2.09690 -0.00007 0.00000 -0.00266 -0.00277 2.09413 A3 2.09275 0.00021 0.00000 0.00346 0.00335 2.09609 A4 2.10514 -0.00003 0.00000 -0.00025 -0.00058 2.10456 A5 2.09051 -0.00012 0.00000 -0.00306 -0.00290 2.08761 A6 2.08753 0.00015 0.00000 0.00332 0.00348 2.09101 A7 2.08528 0.00001 0.00000 0.00138 0.00121 2.08649 A8 2.07829 0.00022 0.00000 0.00145 0.00285 2.08115 A9 2.11961 -0.00023 0.00000 -0.00284 -0.00407 2.11554 A10 2.08355 0.00026 0.00000 -0.00044 0.00037 2.08392 A11 2.15949 -0.00012 0.00000 -0.00129 -0.00475 2.15474 A12 2.04009 -0.00014 0.00000 0.00177 0.00440 2.04449 A13 2.10752 0.00000 0.00000 0.00047 -0.00017 2.10735 A14 2.08826 0.00012 0.00000 0.00216 0.00248 2.09074 A15 2.08740 -0.00012 0.00000 -0.00263 -0.00230 2.08510 A16 2.09132 -0.00011 0.00000 -0.00032 -0.00024 2.09107 A17 2.09384 0.00021 0.00000 0.00318 0.00314 2.09698 A18 2.09801 -0.00011 0.00000 -0.00286 -0.00290 2.09511 A19 1.92822 -0.00006 0.00000 -0.00609 -0.00592 1.92231 A20 1.92963 0.00030 0.00000 0.01077 0.00958 1.93921 A21 1.95460 0.00008 0.00000 -0.00140 -0.00091 1.95369 A22 1.87904 -0.00002 0.00000 0.00114 0.00144 1.88048 A23 1.85219 0.00016 0.00000 0.00730 0.00718 1.85937 A24 1.91722 -0.00048 0.00000 -0.01197 -0.01153 1.90569 A25 1.94026 -0.00021 0.00000 -0.00185 0.00021 1.94047 A26 2.03008 0.00028 0.00000 -0.00084 -0.00757 2.02251 A27 1.93485 0.00002 0.00000 -0.00743 -0.00645 1.92840 A28 1.78854 0.00000 0.00000 -0.00849 -0.00705 1.78149 A29 1.90898 0.00007 0.00000 -0.00230 -0.00271 1.90627 A30 1.85270 -0.00017 0.00000 0.02165 0.02441 1.87711 A31 1.88078 0.00010 0.00000 0.00835 0.00788 1.88866 A32 1.68112 -0.00010 0.00000 -0.03136 -0.03595 1.64517 A33 1.95259 -0.00013 0.00000 -0.00728 -0.00635 1.94624 A34 2.11610 -0.00013 0.00000 -0.05924 -0.06557 2.05052 D1 0.00424 0.00002 0.00000 -0.00250 -0.00243 0.00181 D2 -3.13408 0.00001 0.00000 -0.00575 -0.00556 -3.13964 D3 3.14136 0.00001 0.00000 -0.00200 -0.00203 3.13933 D4 0.00304 0.00001 0.00000 -0.00525 -0.00517 -0.00213 D5 0.00177 0.00002 0.00000 0.00130 0.00122 0.00299 D6 3.13789 0.00000 0.00000 0.00106 0.00098 3.13887 D7 -3.13537 0.00002 0.00000 0.00082 0.00085 -3.13452 D8 0.00076 0.00000 0.00000 0.00058 0.00060 0.00136 D9 -0.00416 -0.00005 0.00000 -0.00002 0.00007 -0.00409 D10 3.13650 0.00002 0.00000 -0.00500 -0.00463 3.13188 D11 3.13417 -0.00004 0.00000 0.00321 0.00320 3.13737 D12 -0.00835 0.00002 0.00000 -0.00177 -0.00150 -0.00985 D13 -0.00187 0.00004 0.00000 0.00367 0.00343 0.00156 D14 -3.13174 0.00004 0.00000 0.00011 0.00008 -3.13166 D15 3.14068 -0.00002 0.00000 0.00878 0.00822 -3.13429 D16 0.01080 -0.00003 0.00000 0.00521 0.00487 0.01567 D17 -1.69097 0.00009 0.00000 0.04953 0.04922 -1.64174 D18 2.51396 -0.00004 0.00000 0.04515 0.04514 2.55910 D19 0.36969 0.00031 0.00000 0.05378 0.05375 0.42344 D20 1.44968 0.00016 0.00000 0.04444 0.04445 1.49413 D21 -0.62858 0.00003 0.00000 0.04006 0.04036 -0.58822 D22 -2.77285 0.00037 0.00000 0.04870 0.04897 -2.72388 D23 0.00790 -0.00001 0.00000 -0.00490 -0.00466 0.00324 D24 -3.13113 -0.00002 0.00000 -0.00626 -0.00613 -3.13726 D25 3.13856 0.00000 0.00000 -0.00160 -0.00158 3.13698 D26 -0.00047 -0.00001 0.00000 -0.00296 -0.00305 -0.00351 D27 -1.91356 -0.00017 0.00000 -0.13708 -0.13692 -2.05048 D28 0.12395 -0.00014 0.00000 -0.15014 -0.15105 -0.02710 D29 2.24224 -0.00014 0.00000 -0.12772 -0.12919 2.11306 D30 1.23948 -0.00018 0.00000 -0.14054 -0.14018 1.09930 D31 -3.00619 -0.00015 0.00000 -0.15361 -0.15431 3.12269 D32 -0.88790 -0.00014 0.00000 -0.13119 -0.13245 -1.02034 D33 -0.00787 -0.00002 0.00000 0.00241 0.00234 -0.00554 D34 3.13920 0.00000 0.00000 0.00264 0.00256 -3.14142 D35 3.13116 -0.00001 0.00000 0.00378 0.00381 3.13496 D36 -0.00495 0.00001 0.00000 0.00401 0.00403 -0.00092 D37 -1.03997 0.00022 0.00000 0.04665 0.04687 -0.99310 D38 0.97433 0.00006 0.00000 0.02827 0.02759 1.00192 D39 3.13541 0.00012 0.00000 0.04699 0.04749 -3.10029 D40 -1.13348 -0.00004 0.00000 0.02861 0.02820 -1.10527 D41 1.12590 0.00019 0.00000 0.04395 0.04422 1.17013 D42 3.14020 0.00003 0.00000 0.02557 0.02494 -3.11804 D43 0.47727 0.00013 0.00000 0.22485 0.22314 0.70041 D44 2.59729 0.00003 0.00000 0.21599 0.21426 2.81155 D45 -1.68404 0.00004 0.00000 0.21804 0.21746 -1.46658 D46 -0.95170 0.00004 0.00000 -0.15698 -0.15444 -1.10614 D47 1.00370 0.00006 0.00000 -0.16472 -0.16409 0.83962 Item Value Threshold Converged? Maximum Force 0.000983 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.290690 0.001800 NO RMS Displacement 0.059395 0.001200 NO Predicted change in Energy=-1.369942D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.286729 -1.290484 0.460004 2 6 0 -1.983967 -1.734875 0.691795 3 6 0 -0.907343 -0.833949 0.669721 4 6 0 -1.146963 0.527181 0.406457 5 6 0 -2.460279 0.962704 0.171822 6 6 0 -3.526334 0.062515 0.200977 7 1 0 0.719234 -1.220605 2.006440 8 1 0 -4.114101 -1.997903 0.477328 9 1 0 -1.802923 -2.789527 0.891135 10 6 0 0.468739 -1.338324 0.933339 11 6 0 -0.059785 1.564480 0.349526 12 1 0 -2.652690 2.015065 -0.036779 13 1 0 -4.540470 0.412723 0.017195 14 1 0 -0.197766 2.335874 1.140933 15 16 0 1.704143 -0.408689 -0.030425 16 8 0 1.350360 -0.510145 -1.445884 17 8 0 1.260925 1.097201 0.615559 18 1 0 0.564772 -2.415787 0.704146 19 1 0 -0.046076 2.059691 -0.645932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395850 0.000000 3 C 2.431848 1.404021 0.000000 4 C 2.808090 2.428763 1.406912 0.000000 5 C 2.417214 2.788220 2.426412 1.403400 0.000000 6 C 1.398254 2.418762 2.807576 2.433010 1.395586 7 H 4.294658 3.049600 2.140577 3.016188 4.271061 8 H 1.088708 2.157000 3.416885 3.896790 3.404945 9 H 2.152831 1.088488 2.162262 3.415516 3.876695 10 C 3.785482 2.496270 1.489124 2.523531 3.801814 11 C 4.310010 3.834757 2.563852 1.503724 2.481146 12 H 3.402272 3.878151 3.415005 2.162746 1.089954 13 H 2.160755 3.406313 3.896100 3.417677 2.157216 14 H 4.812051 4.468024 3.282273 2.170669 2.818464 15 S 5.091845 3.985289 2.736952 3.032413 4.389081 16 O 5.073848 4.145765 3.110925 3.277779 4.393999 17 O 5.138715 4.307643 2.904076 2.483258 3.749981 18 H 4.019946 2.638156 2.161138 3.417560 4.566016 19 H 4.790470 4.465833 3.293308 2.160570 2.774974 6 7 8 9 10 6 C 0.000000 7 H 4.788626 0.000000 8 H 2.160362 5.128694 0.000000 9 H 3.403029 3.172806 2.477791 0.000000 10 C 4.296431 1.108219 4.652463 2.695964 0.000000 11 C 3.780862 3.333006 5.398553 4.721149 3.007732 12 H 2.152262 5.100409 4.301620 4.966612 4.682913 13 H 1.088529 5.855710 2.490910 4.302597 5.384949 14 H 4.138966 3.773398 5.878747 5.376678 3.739928 15 S 5.256754 2.403762 6.052716 4.337877 1.821891 16 O 5.179018 3.580728 5.981011 4.538770 2.669052 17 O 4.915313 2.756846 6.204005 4.956789 2.580760 18 H 4.809606 1.774341 4.702970 2.404293 1.105748 19 H 4.100995 4.287321 5.854452 5.381822 3.782280 11 12 13 14 15 11 C 0.000000 12 H 2.659965 0.000000 13 H 4.638267 2.476717 0.000000 14 H 1.113738 2.741638 4.880612 0.000000 15 S 2.673799 4.985641 6.298586 3.538639 0.000000 16 O 3.084814 4.938286 6.139557 4.145858 1.462524 17 O 1.425973 4.072395 5.872200 1.984467 1.697482 18 H 4.044546 5.525711 5.876723 4.832239 2.422025 19 H 1.111917 2.677218 4.832372 1.814435 3.087883 16 17 18 19 16 O 0.000000 17 O 2.615551 0.000000 18 H 2.978464 3.582396 0.000000 19 H 3.032163 2.055724 4.714420 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 -2.908479 -0.859170 -0.140893 2 6 0 -1.680582 -1.433377 0.192201 3 6 0 -0.535595 -0.634674 0.341713 4 6 0 -0.629511 0.755739 0.148498 5 6 0 -1.868306 1.322261 -0.189102 6 6 0 -3.003524 0.522911 -0.330455 7 1 0 0.898711 -1.245907 1.808421 8 1 0 -3.789698 -1.487964 -0.256458 9 1 0 -1.611889 -2.510025 0.336827 10 6 0 0.756427 -1.277069 0.709815 11 6 0 0.541216 1.691095 0.273771 12 1 0 -1.947452 2.398212 -0.344237 13 1 0 -3.958660 0.974346 -0.592781 14 1 0 0.384333 2.424050 1.097530 15 16 0 2.162735 -0.409011 -0.057034 16 8 0 1.956454 -0.394481 -1.504865 17 8 0 1.781263 1.090486 0.641129 18 1 0 0.785223 -2.343474 0.418905 19 1 0 0.704065 2.240589 -0.679065 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0772522 0.7615538 0.6414961 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 344.2789941663 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.014758 0.000155 0.002362 Ang= -1.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.775458033224E-01 A.U. after 17 cycles NFock= 16 Conv=0.53D-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 0.000549084 -0.000539256 0.000101054 2 6 -0.001614499 -0.000717613 0.000175184 3 6 0.001392917 0.000736975 -0.000104271 4 6 -0.000156009 -0.001003248 0.001312540 5 6 -0.001069423 0.000510363 -0.000136647 6 6 0.000014229 0.000474549 -0.000289008 7 1 0.000072720 -0.000184646 0.000495276 8 1 -0.000003057 0.000003139 0.000061835 9 1 0.000002806 -0.000118451 -0.000102110 10 6 -0.000643288 -0.002614311 -0.001020669 11 6 -0.001166811 0.003551638 0.001080204 12 1 -0.000017333 -0.000098586 -0.000069227 13 1 0.000106229 -0.000019026 0.000069293 14 1 -0.000142154 -0.000192509 -0.000604600 15 16 0.001140068 0.001580264 0.001983068 16 8 0.000282627 0.001021144 0.000534081 17 8 0.001052208 -0.001858173 -0.004003299 18 1 -0.000435257 -0.000283479 0.000435049 19 1 0.000634943 -0.000248775 0.000082247 ------------------------------------------------------------------- Cartesian Forces: Max 0.004003299 RMS 0.001072697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001848734 RMS 0.000618304 Search for a local minimum. Step number 21 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 16 18 20 21 DE= 1.52D-04 DEPred=-1.37D-04 R=-1.11D+00 Trust test=-1.11D+00 RLast= 5.86D-01 DXMaxT set to 5.33D-01 ITU= -1 0 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00079 0.01154 0.01443 0.01551 0.01658 Eigenvalues --- 0.02110 0.02131 0.02139 0.02143 0.02146 Eigenvalues --- 0.02156 0.04042 0.04869 0.05397 0.06591 Eigenvalues --- 0.06997 0.09571 0.10231 0.11865 0.12398 Eigenvalues --- 0.13214 0.16000 0.16001 0.16005 0.16816 Eigenvalues --- 0.18354 0.20560 0.20929 0.22002 0.22684 Eigenvalues --- 0.24456 0.25229 0.30395 0.32545 0.33831 Eigenvalues --- 0.34034 0.34143 0.35103 0.35170 0.35236 Eigenvalues --- 0.35266 0.35637 0.35833 0.38088 0.42574 Eigenvalues --- 0.45034 0.46329 0.47063 0.51823 0.58736 Eigenvalues --- 0.76039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-1.21433680D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.26290 0.73710 Iteration 1 RMS(Cart)= 0.02131607 RMS(Int)= 0.00098128 Iteration 2 RMS(Cart)= 0.00056815 RMS(Int)= 0.00076501 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00076501 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63777 -0.00045 -0.00394 -0.00087 -0.00499 2.63279 R2 2.64232 0.00051 0.00299 0.00118 0.00391 2.64623 R3 2.05736 0.00000 0.00020 -0.00002 0.00018 2.05754 R4 2.65322 0.00145 0.00483 0.00207 0.00697 2.66019 R5 2.05694 0.00010 0.00010 0.00019 0.00029 2.05723 R6 2.65868 0.00128 -0.00112 -0.00126 -0.00229 2.65639 R7 2.81404 0.00048 -0.00229 0.00202 -0.00106 2.81297 R8 2.65204 0.00099 0.00448 0.00113 0.00579 2.65784 R9 2.84163 0.00183 0.00104 0.00114 0.00278 2.84441 R10 2.63728 -0.00014 -0.00328 -0.00094 -0.00429 2.63299 R11 2.05972 -0.00008 -0.00029 -0.00007 -0.00036 2.05935 R12 2.05702 -0.00012 -0.00016 -0.00008 -0.00024 2.05679 R13 2.09423 0.00048 0.00007 0.00218 0.00225 2.09648 R14 3.44287 0.00185 0.01137 0.00335 0.01403 3.45691 R15 2.08956 0.00015 -0.00101 0.00056 -0.00044 2.08912 R16 2.10466 -0.00055 -0.00276 -0.00084 -0.00360 2.10106 R17 2.69470 0.00137 0.00474 -0.00177 0.00379 2.69849 R18 2.10122 -0.00018 -0.00094 -0.00012 -0.00106 2.10015 R19 2.76377 -0.00066 -0.00241 0.00141 -0.00100 2.76277 R20 3.20778 -0.00155 -0.02322 0.00602 -0.01683 3.19094 A1 2.09296 0.00024 0.00042 -0.00011 0.00017 2.09313 A2 2.09413 -0.00013 0.00204 0.00062 0.00274 2.09687 A3 2.09609 -0.00011 -0.00247 -0.00051 -0.00291 2.09318 A4 2.10456 0.00003 0.00043 0.00069 0.00131 2.10587 A5 2.08761 -0.00005 0.00214 0.00004 0.00208 2.08969 A6 2.09101 0.00001 -0.00257 -0.00073 -0.00339 2.08762 A7 2.08649 -0.00035 -0.00089 -0.00125 -0.00202 2.08446 A8 2.08115 -0.00027 -0.00210 -0.00385 -0.00681 2.07434 A9 2.11554 0.00061 0.00300 0.00507 0.00881 2.12435 A10 2.08392 -0.00015 -0.00027 0.00090 0.00008 2.08400 A11 2.15474 0.00050 0.00350 0.00192 0.00758 2.16232 A12 2.04449 -0.00035 -0.00325 -0.00291 -0.00785 2.03664 A13 2.10735 -0.00002 0.00012 0.00000 0.00054 2.10789 A14 2.09074 0.00005 -0.00183 -0.00063 -0.00266 2.08807 A15 2.08510 -0.00003 0.00170 0.00063 0.00213 2.08722 A16 2.09107 0.00024 0.00018 -0.00023 -0.00008 2.09099 A17 2.09698 -0.00011 -0.00232 -0.00039 -0.00269 2.09429 A18 2.09511 -0.00013 0.00214 0.00062 0.00278 2.09789 A19 1.92231 -0.00026 0.00436 -0.00496 -0.00065 1.92165 A20 1.93921 -0.00058 -0.00706 0.00850 0.00182 1.94103 A21 1.95369 0.00022 0.00067 -0.00097 -0.00059 1.95310 A22 1.88048 -0.00015 -0.00106 -0.00778 -0.00891 1.87157 A23 1.85937 -0.00025 -0.00529 -0.00422 -0.00943 1.84994 A24 1.90569 0.00102 0.00850 0.00866 0.01695 1.92264 A25 1.94047 0.00051 -0.00015 0.00420 0.00293 1.94340 A26 2.02251 -0.00137 0.00558 -0.00868 0.00096 2.02347 A27 1.92840 0.00047 0.00475 -0.00242 0.00157 1.92998 A28 1.78149 0.00072 0.00519 -0.00070 0.00351 1.78500 A29 1.90627 -0.00014 0.00199 0.00121 0.00345 1.90973 A30 1.87711 -0.00018 -0.01800 0.00703 -0.01254 1.86457 A31 1.88866 0.00035 -0.00581 0.00318 -0.00226 1.88640 A32 1.64517 0.00108 0.02650 -0.00182 0.02683 1.67200 A33 1.94624 -0.00161 0.00468 -0.01286 -0.00863 1.93761 A34 2.05052 0.00150 0.04833 -0.01583 0.03640 2.08692 D1 0.00181 0.00003 0.00179 -0.00066 0.00109 0.00291 D2 -3.13964 0.00004 0.00410 -0.00067 0.00337 -3.13627 D3 3.13933 0.00004 0.00150 -0.00019 0.00131 3.14065 D4 -0.00213 0.00004 0.00381 -0.00019 0.00360 0.00147 D5 0.00299 0.00000 -0.00090 0.00118 0.00030 0.00329 D6 3.13887 -0.00002 -0.00072 0.00128 0.00059 3.13946 D7 -3.13452 -0.00001 -0.00062 0.00070 0.00006 -3.13446 D8 0.00136 -0.00002 -0.00044 0.00080 0.00036 0.00172 D9 -0.00409 -0.00003 -0.00005 -0.00073 -0.00080 -0.00489 D10 3.13188 -0.00009 0.00341 -0.00723 -0.00393 3.12795 D11 3.13737 -0.00004 -0.00236 -0.00072 -0.00308 3.13429 D12 -0.00985 -0.00010 0.00110 -0.00723 -0.00620 -0.01605 D13 0.00156 0.00001 -0.00253 0.00160 -0.00085 0.00072 D14 -3.13166 0.00044 -0.00006 0.01425 0.01422 -3.11744 D15 -3.13429 0.00007 -0.00606 0.00826 0.00242 -3.13187 D16 0.01567 0.00050 -0.00359 0.02091 0.01749 0.03316 D17 -1.64174 0.00017 -0.03628 0.03138 -0.00480 -1.64654 D18 2.55910 0.00089 -0.03327 0.03888 0.00556 2.56466 D19 0.42344 -0.00017 -0.03962 0.02225 -0.01735 0.40609 D20 1.49413 0.00011 -0.03276 0.02475 -0.00803 1.48610 D21 -0.58822 0.00083 -0.02975 0.03224 0.00233 -0.58589 D22 -2.72388 -0.00023 -0.03610 0.01561 -0.02059 -2.74446 D23 0.00324 0.00002 0.00344 -0.00110 0.00224 0.00548 D24 -3.13726 0.00014 0.00452 -0.00044 0.00401 -3.13325 D25 3.13698 -0.00038 0.00116 -0.01294 -0.01169 3.12529 D26 -0.00351 -0.00026 0.00225 -0.01228 -0.00993 -0.01344 D27 -2.05048 -0.00029 0.10093 -0.08182 0.01891 -2.03158 D28 -0.02710 0.00010 0.11134 -0.08545 0.02626 -0.00084 D29 2.11306 -0.00079 0.09523 -0.08454 0.01144 2.12450 D30 1.09930 0.00013 0.10333 -0.06945 0.03357 1.13287 D31 3.12269 0.00052 0.11374 -0.07308 0.04092 -3.11958 D32 -1.02034 -0.00036 0.09763 -0.07217 0.02611 -0.99424 D33 -0.00554 -0.00003 -0.00172 -0.00029 -0.00197 -0.00751 D34 -3.14142 -0.00001 -0.00189 -0.00039 -0.00225 3.13951 D35 3.13496 -0.00014 -0.00281 -0.00095 -0.00374 3.13123 D36 -0.00092 -0.00013 -0.00297 -0.00105 -0.00402 -0.00494 D37 -0.99310 -0.00023 -0.03455 -0.01202 -0.04672 -1.03982 D38 1.00192 -0.00146 -0.02034 -0.02586 -0.04588 0.95604 D39 -3.10029 0.00052 -0.03500 -0.00607 -0.04134 3.14156 D40 -1.10527 -0.00070 -0.02079 -0.01991 -0.04050 -1.14577 D41 1.17013 0.00037 -0.03260 -0.00141 -0.03412 1.13601 D42 -3.11804 -0.00086 -0.01838 -0.01526 -0.03328 3.13186 D43 0.70041 -0.00063 -0.16448 0.08820 -0.07550 0.62491 D44 2.81155 -0.00025 -0.15793 0.08821 -0.06889 2.74265 D45 -1.46658 -0.00014 -0.16029 0.09194 -0.06828 -1.53486 D46 -1.10614 0.00060 0.11384 -0.03499 0.07763 -1.02852 D47 0.83962 0.00110 0.12095 -0.03533 0.08516 0.92478 Item Value Threshold Converged? Maximum Force 0.001849 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.111363 0.001800 NO RMS Displacement 0.021333 0.001200 NO Predicted change in Energy=-2.891280D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.286506 -1.291474 0.457098 2 6 0 -1.985341 -1.734404 0.684734 3 6 0 -0.906307 -0.830476 0.669016 4 6 0 -1.149059 0.530566 0.414795 5 6 0 -2.466155 0.965261 0.181459 6 6 0 -3.529013 0.064677 0.206204 7 1 0 0.714161 -1.228886 2.009594 8 1 0 -4.114761 -1.998091 0.470308 9 1 0 -1.799879 -2.790207 0.874533 10 6 0 0.465207 -1.344467 0.934676 11 6 0 -0.069343 1.576962 0.344874 12 1 0 -2.657743 2.018240 -0.023749 13 1 0 -4.544844 0.411561 0.026260 14 1 0 -0.186905 2.334304 1.150343 15 16 0 1.718035 -0.409459 -0.015365 16 8 0 1.407077 -0.549492 -1.437028 17 8 0 1.264518 1.113179 0.556629 18 1 0 0.550091 -2.424973 0.716819 19 1 0 -0.080488 2.084327 -0.643844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393211 0.000000 3 C 2.433676 1.407711 0.000000 4 C 2.808967 2.429470 1.405700 0.000000 5 C 2.416983 2.787949 2.428067 1.406466 0.000000 6 C 1.400322 2.418389 2.809641 2.434079 1.393316 7 H 4.291794 3.049281 2.140512 3.018384 4.274432 8 H 1.088801 2.156371 3.420086 3.897765 3.403349 9 H 2.151862 1.088640 2.163621 3.415034 3.876572 10 C 3.782359 2.493934 1.488561 2.528217 3.807239 11 C 4.311688 3.840794 2.569306 1.505198 2.479030 12 H 3.403052 3.877682 3.415060 2.163706 1.089762 13 H 2.160872 3.404382 3.898044 3.420012 2.156761 14 H 4.820205 4.472756 3.281012 2.172612 2.829840 15 S 5.103587 3.995073 2.744595 3.047771 4.408633 16 O 5.115464 4.173056 3.141038 3.336106 4.462724 17 O 5.148211 4.322814 2.915974 2.486948 3.752406 18 H 4.008959 2.627990 2.160047 3.422505 4.569250 19 H 4.784000 4.469485 3.301765 2.162576 2.761311 6 7 8 9 10 6 C 0.000000 7 H 4.788532 0.000000 8 H 2.160523 5.126359 0.000000 9 H 3.403957 3.169619 2.479823 0.000000 10 C 4.297692 1.109407 4.649620 2.687824 0.000000 11 C 3.778300 3.355287 5.400198 4.727309 3.027930 12 H 2.151371 5.103729 4.300919 4.966286 4.688198 13 H 1.088404 5.855068 2.487684 4.301827 5.386045 14 H 4.148769 3.774460 5.887286 5.379439 3.742341 15 S 5.273083 2.404097 6.064745 4.340000 1.829316 16 O 5.238549 3.580630 6.018892 4.544083 2.672842 17 O 4.919359 2.810564 6.214828 4.972727 2.611866 18 H 4.806056 1.768845 4.690825 2.383408 1.105514 19 H 4.085815 4.318516 5.846608 5.387286 3.813940 11 12 13 14 15 11 C 0.000000 12 H 2.651495 0.000000 13 H 4.635708 2.478925 0.000000 14 H 1.111831 2.753803 4.894092 0.000000 15 S 2.696360 5.004121 6.316602 3.537783 0.000000 16 O 3.142737 5.011324 6.204048 4.189457 1.461995 17 O 1.427977 4.066953 5.875564 1.987529 1.688573 18 H 4.066636 5.529990 5.872067 4.835476 2.441820 19 H 1.111354 2.651628 4.814318 1.814641 3.138254 16 17 18 19 16 O 0.000000 17 O 2.599897 0.000000 18 H 2.981763 3.613113 0.000000 19 H 3.127138 2.047756 4.752139 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 -2.909728 -0.871323 -0.148779 2 6 0 -1.681241 -1.437664 0.184559 3 6 0 -0.538132 -0.631305 0.341834 4 6 0 -0.641606 0.757908 0.153755 5 6 0 -1.885907 1.317764 -0.187454 6 6 0 -3.013717 0.512815 -0.333852 7 1 0 0.887643 -1.244344 1.815992 8 1 0 -3.788315 -1.503042 -0.269207 9 1 0 -1.602980 -2.514651 0.322806 10 6 0 0.750168 -1.276587 0.715608 11 6 0 0.519561 1.708988 0.266704 12 1 0 -1.968766 2.393350 -0.341821 13 1 0 -3.972476 0.956168 -0.596230 14 1 0 0.375020 2.426643 1.103512 15 16 0 2.170868 -0.401263 -0.033935 16 8 0 2.008207 -0.432732 -1.486512 17 8 0 1.780518 1.119975 0.586342 18 1 0 0.771719 -2.346241 0.437154 19 1 0 0.658076 2.270805 -0.682129 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0731871 0.7569898 0.6348716 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 343.7461853963 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004722 0.001839 -0.001801 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.778102926590E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-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 -0.000292027 0.000210212 -0.000079947 2 6 0.000279369 0.000023731 0.000191825 3 6 0.000178307 0.000290171 -0.000074398 4 6 -0.000112273 -0.000250422 -0.000172466 5 6 0.000451729 0.000221930 0.000172820 6 6 -0.000290643 -0.000316078 0.000015516 7 1 -0.000155467 -0.000118488 0.000052211 8 1 0.000074448 -0.000096308 0.000036650 9 1 -0.000095864 -0.000069995 -0.000035687 10 6 0.000593986 0.000887804 0.000093336 11 6 -0.000066575 -0.000253684 0.000213128 12 1 -0.000128770 -0.000001269 -0.000001696 13 1 0.000076868 0.000113318 -0.000004134 14 1 -0.000101603 0.000003143 -0.000112481 15 16 -0.001463788 -0.000013272 0.000923394 16 8 0.000108224 0.000102530 0.000409011 17 8 0.000327362 -0.001234676 -0.000711340 18 1 0.000481009 0.000527960 -0.000805631 19 1 0.000135709 -0.000026604 -0.000110112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001463788 RMS 0.000394110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001651839 RMS 0.000271162 Search for a local minimum. Step number 22 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 16 18 20 21 22 DE= -2.64D-04 DEPred=-2.89D-04 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 8.9703D-01 6.6041D-01 Trust test= 9.15D-01 RLast= 2.20D-01 DXMaxT set to 6.60D-01 ITU= 1 -1 0 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00053 0.01114 0.01446 0.01599 0.01701 Eigenvalues --- 0.02120 0.02131 0.02140 0.02143 0.02146 Eigenvalues --- 0.02157 0.04788 0.05209 0.05648 0.06705 Eigenvalues --- 0.06917 0.09602 0.10380 0.12120 0.12381 Eigenvalues --- 0.13651 0.16000 0.16002 0.16005 0.16718 Eigenvalues --- 0.18485 0.20828 0.21998 0.22276 0.22830 Eigenvalues --- 0.24502 0.25330 0.29757 0.33042 0.33887 Eigenvalues --- 0.34135 0.34415 0.35104 0.35178 0.35232 Eigenvalues --- 0.35270 0.35732 0.35946 0.38297 0.42616 Eigenvalues --- 0.45078 0.46355 0.47109 0.51591 0.61254 Eigenvalues --- 0.76409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 RFO step: Lambda=-1.25819311D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.60408 -0.01294 -0.59115 Iteration 1 RMS(Cart)= 0.04269083 RMS(Int)= 0.00158043 Iteration 2 RMS(Cart)= 0.00169357 RMS(Int)= 0.00070847 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00070847 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63279 0.00024 0.00015 0.00017 0.00050 2.63329 R2 2.64623 -0.00006 -0.00004 -0.00061 -0.00037 2.64585 R3 2.05754 0.00001 -0.00005 -0.00005 -0.00011 2.05743 R4 2.66019 0.00003 0.00034 -0.00008 0.00017 2.66036 R5 2.05723 0.00005 0.00009 0.00004 0.00013 2.05736 R6 2.65639 -0.00042 -0.00049 0.00169 0.00091 2.65729 R7 2.81297 -0.00012 0.00119 0.00058 0.00237 2.81535 R8 2.65784 -0.00012 -0.00009 -0.00011 -0.00039 2.65745 R9 2.84441 -0.00023 0.00085 0.00171 0.00194 2.84635 R10 2.63299 0.00025 0.00004 0.00047 0.00060 2.63358 R11 2.05935 0.00002 0.00002 -0.00006 -0.00004 2.05931 R12 2.05679 -0.00003 -0.00001 -0.00018 -0.00020 2.05659 R13 2.09648 0.00000 0.00130 0.00044 0.00175 2.09822 R14 3.45691 -0.00165 -0.00064 -0.00171 -0.00178 3.45513 R15 2.08912 -0.00032 0.00054 0.00011 0.00065 2.08977 R16 2.10106 -0.00007 0.00004 -0.00057 -0.00053 2.10052 R17 2.69849 -0.00003 -0.00152 0.00142 -0.00071 2.69777 R18 2.10015 0.00008 0.00011 0.00004 0.00015 2.10031 R19 2.76277 -0.00043 0.00133 0.00003 0.00136 2.76413 R20 3.19094 -0.00140 0.00845 -0.00196 0.00641 3.19736 A1 2.09313 -0.00005 -0.00023 0.00028 0.00017 2.09330 A2 2.09687 -0.00011 0.00001 -0.00087 -0.00092 2.09595 A3 2.09318 0.00015 0.00022 0.00059 0.00075 2.09393 A4 2.10587 0.00000 0.00045 0.00044 0.00064 2.10651 A5 2.08969 -0.00011 -0.00046 -0.00081 -0.00114 2.08855 A6 2.08762 0.00011 0.00001 0.00037 0.00051 2.08813 A7 2.08446 -0.00002 -0.00051 -0.00087 -0.00140 2.08307 A8 2.07434 0.00012 -0.00243 -0.00201 -0.00337 2.07097 A9 2.12435 -0.00010 0.00291 0.00287 0.00469 2.12903 A10 2.08400 0.00018 0.00027 0.00026 0.00107 2.08507 A11 2.16232 -0.00031 0.00177 -0.00024 -0.00084 2.16148 A12 2.03664 0.00013 -0.00214 -0.00005 -0.00042 2.03622 A13 2.10789 -0.00004 0.00022 -0.00004 -0.00025 2.10764 A14 2.08807 0.00015 -0.00015 0.00077 0.00084 2.08891 A15 2.08722 -0.00011 -0.00008 -0.00073 -0.00060 2.08663 A16 2.09099 -0.00008 -0.00020 -0.00007 -0.00023 2.09076 A17 2.09429 0.00017 0.00023 0.00076 0.00097 2.09526 A18 2.09789 -0.00010 -0.00003 -0.00068 -0.00073 2.09716 A19 1.92165 -0.00011 -0.00389 -0.00202 -0.00576 1.91589 A20 1.94103 0.00029 0.00676 0.00372 0.00983 1.95086 A21 1.95310 0.00022 -0.00089 -0.00068 -0.00143 1.95167 A22 1.87157 0.00012 -0.00453 -0.00011 -0.00459 1.86699 A23 1.84994 0.00024 -0.00145 0.00065 -0.00088 1.84906 A24 1.92264 -0.00078 0.00343 -0.00173 0.00201 1.92466 A25 1.94340 -0.00003 0.00189 0.00140 0.00436 1.94776 A26 2.02347 -0.00002 -0.00389 -0.00319 -0.01084 2.01263 A27 1.92998 0.00005 -0.00286 0.00007 -0.00214 1.92784 A28 1.78500 0.00007 -0.00204 -0.00064 -0.00160 1.78340 A29 1.90973 0.00000 0.00049 0.00087 0.00112 1.91085 A30 1.86457 -0.00008 0.00686 0.00161 0.00974 1.87432 A31 1.88640 0.00003 0.00329 -0.00040 0.00259 1.88900 A32 1.67200 0.00006 -0.00504 0.00153 -0.00534 1.66667 A33 1.93761 -0.00007 -0.00897 -0.00349 -0.01204 1.92557 A34 2.08692 0.00017 -0.01678 -0.00397 -0.02397 2.06295 D1 0.00291 0.00001 -0.00078 0.00002 -0.00072 0.00218 D2 -3.13627 -0.00001 -0.00125 0.00062 -0.00060 -3.13688 D3 3.14065 0.00003 -0.00041 0.00021 -0.00019 3.14046 D4 0.00147 0.00001 -0.00088 0.00081 -0.00007 0.00140 D5 0.00329 0.00003 0.00090 -0.00007 0.00084 0.00412 D6 3.13946 0.00001 0.00094 0.00044 0.00136 3.14082 D7 -3.13446 0.00002 0.00054 -0.00026 0.00030 -3.13416 D8 0.00172 -0.00001 0.00057 0.00026 0.00082 0.00254 D9 -0.00489 -0.00006 -0.00044 -0.00010 -0.00059 -0.00548 D10 3.12795 -0.00004 -0.00511 -0.00250 -0.00755 3.12040 D11 3.13429 -0.00005 0.00003 -0.00071 -0.00071 3.13358 D12 -0.01605 -0.00002 -0.00463 -0.00310 -0.00768 -0.02373 D13 0.00072 0.00007 0.00152 0.00025 0.00178 0.00249 D14 -3.11744 0.00011 0.00864 0.00154 0.01032 -3.10712 D15 -3.13187 0.00004 0.00632 0.00274 0.00903 -3.12284 D16 0.03316 0.00008 0.01344 0.00403 0.01757 0.05073 D17 -1.64654 0.00018 0.02620 0.01948 0.04565 -1.60089 D18 2.56466 -0.00009 0.03004 0.01858 0.04891 2.61357 D19 0.40609 0.00055 0.02129 0.01857 0.03998 0.44607 D20 1.48610 0.00021 0.02142 0.01701 0.03846 1.52455 D21 -0.58589 -0.00006 0.02527 0.01611 0.04172 -0.54417 D22 -2.74446 0.00058 0.01651 0.01610 0.03279 -2.71167 D23 0.00548 -0.00003 -0.00140 -0.00031 -0.00169 0.00379 D24 -3.13325 -0.00002 -0.00120 0.00018 -0.00099 -3.13424 D25 3.12529 -0.00008 -0.00800 -0.00151 -0.00963 3.11566 D26 -0.01344 -0.00006 -0.00780 -0.00103 -0.00893 -0.02237 D27 -2.03158 -0.00013 -0.06952 -0.02686 -0.09611 -2.12769 D28 -0.00084 -0.00007 -0.07343 -0.02881 -0.10232 -0.10317 D29 2.12450 -0.00014 -0.06946 -0.02897 -0.09905 2.02545 D30 1.13287 -0.00009 -0.06259 -0.02560 -0.08781 1.04506 D31 -3.11958 -0.00003 -0.06650 -0.02755 -0.09402 3.06959 D32 -0.99424 -0.00010 -0.06252 -0.02772 -0.09075 -1.08498 D33 -0.00751 -0.00002 0.00019 0.00022 0.00038 -0.00713 D34 3.13951 0.00000 0.00015 -0.00030 -0.00015 3.13936 D35 3.13123 -0.00003 -0.00001 -0.00026 -0.00032 3.13091 D36 -0.00494 -0.00001 -0.00004 -0.00078 -0.00084 -0.00578 D37 -1.03982 0.00008 -0.00051 -0.00878 -0.00927 -1.04908 D38 0.95604 0.00004 -0.01140 -0.01205 -0.02379 0.93225 D39 3.14156 -0.00003 0.00310 -0.00842 -0.00506 3.13650 D40 -1.14577 -0.00007 -0.00779 -0.01170 -0.01958 -1.16535 D41 1.13601 0.00001 0.00553 -0.00825 -0.00253 1.13348 D42 3.13186 -0.00003 -0.00536 -0.01152 -0.01706 3.11481 D43 0.62491 -0.00004 0.08630 0.03073 0.11624 0.74115 D44 2.74265 -0.00003 0.08504 0.03027 0.11462 2.85727 D45 -1.53486 -0.00003 0.08730 0.03156 0.11889 -1.41597 D46 -1.02852 0.00005 -0.04441 -0.01178 -0.05499 -1.08351 D47 0.92478 0.00009 -0.04556 -0.01245 -0.05763 0.86715 Item Value Threshold Converged? Maximum Force 0.001652 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.165616 0.001800 NO RMS Displacement 0.042754 0.001200 NO Predicted change in Energy=-3.080903D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.292308 -1.289000 0.470915 2 6 0 -1.989440 -1.735531 0.682854 3 6 0 -0.908034 -0.834501 0.658234 4 6 0 -1.151641 0.528000 0.410071 5 6 0 -2.470096 0.966842 0.194045 6 6 0 -3.534891 0.068353 0.227821 7 1 0 0.694982 -1.280842 2.000877 8 1 0 -4.121212 -1.994606 0.491060 9 1 0 -1.805407 -2.792636 0.867104 10 6 0 0.462985 -1.356557 0.917695 11 6 0 -0.068578 1.570758 0.318717 12 1 0 -2.662241 2.020799 -0.005417 13 1 0 -4.551626 0.418967 0.061341 14 1 0 -0.218675 2.382850 1.062703 15 16 0 1.736117 -0.389718 0.030390 16 8 0 1.460119 -0.476739 -1.403411 17 8 0 1.246889 1.113736 0.632915 18 1 0 0.549519 -2.429143 0.662752 19 1 0 -0.033716 2.006114 -0.703308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393475 0.000000 3 C 2.434424 1.407799 0.000000 4 C 2.808495 2.428968 1.406179 0.000000 5 C 2.416922 2.787971 2.429063 1.406262 0.000000 6 C 1.400125 2.418568 2.810832 2.434002 1.393632 7 H 4.270752 3.024904 2.138123 3.035224 4.281873 8 H 1.088745 2.156004 3.420278 3.897236 3.403612 9 H 2.151456 1.088709 2.164070 3.415101 3.876660 10 C 3.782381 2.492622 1.489818 2.533033 3.811144 11 C 4.312055 3.841074 2.570064 1.506226 2.479425 12 H 3.402741 3.877678 3.416199 2.164022 1.089739 13 H 2.161200 3.404840 3.899132 3.419561 2.156513 14 H 4.824927 4.498995 3.315141 2.176425 2.797953 15 S 5.127166 4.014560 2.753825 3.053770 4.422586 16 O 5.172855 4.223331 3.160146 3.334593 4.481337 17 O 5.138452 4.312150 2.905161 2.479051 3.745685 18 H 4.012027 2.632074 2.160408 3.420890 4.568421 19 H 4.780690 4.443671 3.269148 2.161988 2.796654 6 7 8 9 10 6 C 0.000000 7 H 4.780782 0.000000 8 H 2.160756 5.097521 0.000000 9 H 3.403683 3.134152 2.478147 0.000000 10 C 4.299920 1.110332 4.648009 2.685235 0.000000 11 C 3.778996 3.397691 5.400496 4.728267 3.034881 12 H 2.151270 5.118299 4.300996 4.966348 4.693155 13 H 1.088300 5.846199 2.489026 4.301787 5.388150 14 H 4.129311 3.890704 5.892257 5.416792 3.803795 15 S 5.294557 2.400183 6.090663 4.360791 1.828374 16 O 5.282818 3.580669 6.086394 4.602421 2.675050 17 O 4.911450 2.812458 6.204709 4.962972 2.607288 18 H 4.807188 1.769275 4.694041 2.391561 1.105860 19 H 4.108545 4.318298 5.842935 5.350990 3.765889 11 12 13 14 15 11 C 0.000000 12 H 2.652299 0.000000 13 H 4.635794 2.477923 0.000000 14 H 1.111548 2.691278 4.861485 0.000000 15 S 2.680209 5.015718 6.339609 3.545986 0.000000 16 O 3.081376 5.018559 6.252109 4.132472 1.462715 17 O 1.427600 4.063437 5.867894 1.985761 1.691967 18 H 4.061971 5.528457 5.873254 4.889311 2.442776 19 H 1.111434 2.719634 4.849251 1.815196 3.067676 16 17 18 19 16 O 0.000000 17 O 2.592625 0.000000 18 H 2.984981 3.610984 0.000000 19 H 2.980981 2.054698 4.677371 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 -2.924545 -0.862016 -0.146842 2 6 0 -1.693889 -1.439528 0.159326 3 6 0 -0.543547 -0.642133 0.310237 4 6 0 -0.643311 0.750424 0.142390 5 6 0 -1.889629 1.322000 -0.169962 6 6 0 -3.024265 0.524996 -0.309946 7 1 0 0.865008 -1.321900 1.768133 8 1 0 -3.807689 -1.488174 -0.262380 9 1 0 -1.620536 -2.518946 0.280833 10 6 0 0.743215 -1.304097 0.664644 11 6 0 0.527727 1.692899 0.237925 12 1 0 -1.969678 2.400043 -0.307605 13 1 0 -3.984351 0.977883 -0.549791 14 1 0 0.369148 2.464323 1.022333 15 16 0 2.180263 -0.401851 -0.016382 16 8 0 2.050972 -0.368026 -1.472979 17 8 0 1.759169 1.097036 0.646017 18 1 0 0.765072 -2.360859 0.339529 19 1 0 0.707146 2.189890 -0.739876 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0964281 0.7523220 0.6312021 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 343.7255669198 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.008184 0.001951 0.000199 Ang= -0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.778447332750E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-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 -0.000206112 0.000235229 -0.000088304 2 6 0.000329537 0.000094466 0.000162252 3 6 0.000291464 0.000443654 -0.000092710 4 6 -0.000037373 -0.000166106 -0.000257307 5 6 0.000443528 -0.000059363 0.000131955 6 6 -0.000159378 -0.000288973 0.000042613 7 1 -0.000184787 -0.000238999 -0.000059697 8 1 0.000017192 -0.000053924 0.000021374 9 1 -0.000049616 -0.000011688 -0.000005898 10 6 0.000385760 0.000930160 0.000344009 11 6 -0.000292324 -0.000417859 0.000658946 12 1 -0.000045739 -0.000005259 0.000032146 13 1 0.000017972 0.000049907 -0.000006454 14 1 -0.000120092 -0.000052869 -0.000151267 15 16 -0.001634990 -0.000552140 0.001141617 16 8 0.000212694 -0.000029587 0.000291442 17 8 0.000474538 -0.000702345 -0.001144613 18 1 0.000482339 0.000782241 -0.000952100 19 1 0.000075385 0.000043454 -0.000068003 ------------------------------------------------------------------- Cartesian Forces: Max 0.001634990 RMS 0.000442114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001817278 RMS 0.000289493 Search for a local minimum. Step number 23 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 16 21 22 23 DE= -3.44D-05 DEPred=-3.08D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 1.1107D+00 1.0183D+00 Trust test= 1.12D+00 RLast= 3.39D-01 DXMaxT set to 1.02D+00 ITU= 1 1 -1 0 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00072 0.00975 0.01428 0.01594 0.01701 Eigenvalues --- 0.02122 0.02131 0.02140 0.02143 0.02146 Eigenvalues --- 0.02157 0.04744 0.04980 0.05410 0.06560 Eigenvalues --- 0.06890 0.09655 0.10315 0.12046 0.12337 Eigenvalues --- 0.13678 0.15991 0.16001 0.16003 0.16403 Eigenvalues --- 0.18323 0.20633 0.21994 0.22235 0.22751 Eigenvalues --- 0.24524 0.25094 0.27989 0.33133 0.33918 Eigenvalues --- 0.34124 0.34563 0.35102 0.35186 0.35221 Eigenvalues --- 0.35271 0.35480 0.35755 0.38301 0.42610 Eigenvalues --- 0.45089 0.46357 0.47148 0.50919 0.60923 Eigenvalues --- 0.75658 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 RFO step: Lambda=-1.76381823D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42964 -1.48455 -0.04171 1.09661 Iteration 1 RMS(Cart)= 0.02650576 RMS(Int)= 0.00143244 Iteration 2 RMS(Cart)= 0.00089688 RMS(Int)= 0.00121971 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00121971 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00121971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63329 0.00015 -0.00039 0.00183 0.00113 2.63441 R2 2.64585 -0.00020 0.00017 -0.00193 -0.00225 2.64361 R3 2.05743 0.00002 0.00006 0.00011 0.00017 2.05760 R4 2.66036 -0.00013 -0.00010 -0.00123 -0.00118 2.65918 R5 2.05736 0.00000 -0.00010 0.00017 0.00007 2.05743 R6 2.65729 -0.00063 0.00114 -0.00023 0.00148 2.65878 R7 2.81535 -0.00044 -0.00126 -0.00033 -0.00262 2.81272 R8 2.65745 -0.00027 0.00039 -0.00249 -0.00178 2.65567 R9 2.84635 -0.00040 -0.00056 -0.00088 -0.00032 2.84603 R10 2.63358 0.00016 -0.00009 0.00175 0.00150 2.63508 R11 2.05931 0.00000 -0.00007 0.00002 -0.00005 2.05925 R12 2.05659 0.00000 -0.00007 0.00000 -0.00007 2.05652 R13 2.09822 -0.00011 -0.00152 0.00019 -0.00133 2.09689 R14 3.45513 -0.00182 0.00135 -0.00346 -0.00315 3.45197 R15 2.08977 -0.00050 -0.00075 0.00092 0.00017 2.08994 R16 2.10052 -0.00012 -0.00054 -0.00030 -0.00084 2.09968 R17 2.69777 0.00004 0.00276 0.00021 0.00402 2.70179 R18 2.10031 0.00008 -0.00021 0.00025 0.00003 2.10034 R19 2.76413 -0.00032 -0.00195 0.00112 -0.00084 2.76329 R20 3.19736 -0.00100 -0.01403 0.00493 -0.00902 3.18833 A1 2.09330 -0.00010 0.00052 -0.00049 -0.00018 2.09312 A2 2.09595 -0.00001 -0.00024 -0.00113 -0.00127 2.09468 A3 2.09393 0.00011 -0.00028 0.00162 0.00145 2.09538 A4 2.10651 0.00002 -0.00047 0.00030 0.00026 2.10677 A5 2.08855 -0.00006 0.00049 -0.00162 -0.00134 2.08721 A6 2.08813 0.00004 -0.00002 0.00132 0.00108 2.08920 A7 2.08307 0.00005 0.00021 -0.00014 0.00010 2.08317 A8 2.07097 -0.00008 0.00261 -0.00095 -0.00019 2.07078 A9 2.12903 0.00003 -0.00281 0.00105 0.00014 2.12917 A10 2.08507 0.00009 -0.00003 0.00015 -0.00083 2.08424 A11 2.16148 -0.00028 -0.00315 -0.00064 0.00033 2.16181 A12 2.03622 0.00019 0.00327 0.00055 0.00074 2.03696 A13 2.10764 0.00004 -0.00049 0.00052 0.00079 2.10843 A14 2.08891 0.00002 0.00046 0.00076 0.00084 2.08975 A15 2.08663 -0.00007 0.00003 -0.00128 -0.00163 2.08500 A16 2.09076 -0.00010 0.00026 -0.00034 -0.00014 2.09062 A17 2.09526 0.00011 -0.00019 0.00162 0.00145 2.09672 A18 2.09716 0.00000 -0.00007 -0.00127 -0.00132 2.09584 A19 1.91589 -0.00015 0.00470 -0.00181 0.00256 1.91844 A20 1.95086 0.00033 -0.00821 0.00562 -0.00146 1.94940 A21 1.95167 0.00026 0.00101 -0.00147 -0.00065 1.95102 A22 1.86699 0.00023 0.00585 0.00099 0.00674 1.87373 A23 1.84906 0.00028 0.00170 0.00145 0.00329 1.85236 A24 1.92466 -0.00094 -0.00438 -0.00491 -0.00984 1.91482 A25 1.94776 0.00003 -0.00144 -0.00108 -0.00432 1.94344 A26 2.01263 -0.00003 0.00263 0.00269 0.01185 2.02448 A27 1.92784 -0.00004 0.00449 -0.00165 0.00163 1.92946 A28 1.78340 0.00013 0.00334 0.00164 0.00320 1.78660 A29 1.91085 -0.00003 -0.00019 0.00045 0.00067 1.91152 A30 1.87432 -0.00006 -0.00936 -0.00188 -0.01355 1.86077 A31 1.88900 -0.00001 -0.00515 0.00014 -0.00446 1.88454 A32 1.66667 0.00003 0.00882 0.00399 0.01581 1.68247 A33 1.92557 -0.00001 0.01089 -0.00835 0.00179 1.92736 A34 2.06295 0.00017 0.02321 -0.00482 0.02389 2.08684 D1 0.00218 0.00000 0.00120 -0.00071 0.00042 0.00260 D2 -3.13688 -0.00003 0.00228 -0.00114 0.00108 -3.13580 D3 3.14046 0.00002 0.00076 -0.00021 0.00053 3.14099 D4 0.00140 -0.00001 0.00185 -0.00063 0.00120 0.00260 D5 0.00412 0.00003 -0.00130 0.00097 -0.00033 0.00379 D6 3.14082 0.00001 -0.00112 0.00066 -0.00040 3.14041 D7 -3.13416 0.00001 -0.00086 0.00047 -0.00044 -3.13460 D8 0.00254 -0.00001 -0.00068 0.00016 -0.00052 0.00202 D9 -0.00548 -0.00006 0.00052 -0.00084 -0.00026 -0.00574 D10 3.12040 -0.00005 0.00597 -0.00297 0.00286 3.12326 D11 3.13358 -0.00002 -0.00056 -0.00042 -0.00093 3.13265 D12 -0.02373 -0.00002 0.00489 -0.00255 0.00219 -0.02154 D13 0.00249 0.00007 -0.00211 0.00212 0.00002 0.00251 D14 -3.10712 0.00012 -0.01066 -0.00021 -0.01110 -3.11822 D15 -3.12284 0.00007 -0.00769 0.00434 -0.00321 -3.12605 D16 0.05073 0.00012 -0.01624 0.00200 -0.01433 0.03640 D17 -1.60089 0.00021 -0.02931 0.01878 -0.01045 -1.61135 D18 2.61357 -0.00017 -0.03435 0.01521 -0.01961 2.59396 D19 0.44607 0.00062 -0.02346 0.01853 -0.00514 0.44093 D20 1.52455 0.00022 -0.02375 0.01659 -0.00725 1.51730 D21 -0.54417 -0.00017 -0.02879 0.01301 -0.01641 -0.56058 D22 -2.71167 0.00063 -0.01790 0.01633 -0.00193 -2.71360 D23 0.00379 -0.00004 0.00202 -0.00189 0.00006 0.00385 D24 -3.13424 -0.00002 0.00207 -0.00243 -0.00044 -3.13468 D25 3.11566 -0.00009 0.00993 0.00026 0.01040 3.12606 D26 -0.02237 -0.00008 0.00997 -0.00028 0.00989 -0.01248 D27 -2.12769 -0.00014 0.08891 -0.02079 0.06771 -2.05997 D28 -0.10317 0.00003 0.09398 -0.01763 0.07672 -0.02645 D29 2.02545 -0.00010 0.08704 -0.01946 0.06870 2.09415 D30 1.04506 -0.00009 0.08058 -0.02305 0.05690 1.10196 D31 3.06959 0.00008 0.08565 -0.01990 0.06590 3.13549 D32 -1.08498 -0.00005 0.07871 -0.02173 0.05788 -1.02710 D33 -0.00713 -0.00001 -0.00032 0.00034 0.00009 -0.00704 D34 3.13936 0.00001 -0.00050 0.00063 0.00016 3.13952 D35 3.13091 -0.00003 -0.00037 0.00088 0.00060 3.13151 D36 -0.00578 -0.00001 -0.00055 0.00118 0.00066 -0.00512 D37 -1.04908 0.00000 -0.00610 -0.00552 -0.01172 -1.06080 D38 0.93225 -0.00001 0.00792 -0.01292 -0.00456 0.92769 D39 3.13650 -0.00015 -0.01064 -0.00722 -0.01833 3.11817 D40 -1.16535 -0.00016 0.00338 -0.01462 -0.01117 -1.17652 D41 1.13348 -0.00013 -0.01359 -0.00699 -0.02088 1.11260 D42 3.11481 -0.00014 0.00043 -0.01439 -0.01372 3.10109 D43 0.74115 -0.00027 -0.11511 0.01171 -0.10226 0.63889 D44 2.85727 -0.00015 -0.11304 0.01295 -0.09890 2.75837 D45 -1.41597 -0.00015 -0.11536 0.01347 -0.10195 -1.51792 D46 -1.08351 0.00027 0.06385 0.00362 0.06549 -1.01802 D47 0.86715 0.00027 0.06534 0.00342 0.06805 0.93520 Item Value Threshold Converged? Maximum Force 0.001817 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.118791 0.001800 NO RMS Displacement 0.026602 0.001200 NO Predicted change in Energy=-1.321283D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.289900 -1.289487 0.465978 2 6 0 -1.986596 -1.732959 0.685437 3 6 0 -0.907085 -0.830579 0.662883 4 6 0 -1.151799 0.531428 0.408719 5 6 0 -2.469400 0.966020 0.185166 6 6 0 -3.533493 0.065400 0.217050 7 1 0 0.698016 -1.263913 2.007476 8 1 0 -4.116755 -1.997653 0.485409 9 1 0 -1.802710 -2.789498 0.873271 10 6 0 0.462676 -1.349888 0.926507 11 6 0 -0.071640 1.578163 0.332528 12 1 0 -2.664083 2.018663 -0.018576 13 1 0 -4.549452 0.415062 0.044197 14 1 0 -0.201634 2.351635 1.119544 15 16 0 1.731022 -0.402056 0.015593 16 8 0 1.452186 -0.532972 -1.413865 17 8 0 1.261983 1.120834 0.570054 18 1 0 0.549371 -2.423973 0.677618 19 1 0 -0.067962 2.062919 -0.667633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394071 0.000000 3 C 2.434580 1.407175 0.000000 4 C 2.809002 2.429178 1.406964 0.000000 5 C 2.416482 2.787087 2.428336 1.405319 0.000000 6 C 1.398936 2.417928 2.810617 2.434418 1.394427 7 H 4.275552 3.029014 2.138236 3.033329 4.280881 8 H 1.088836 2.155842 3.419874 3.897832 3.404009 9 H 2.151198 1.088747 2.164202 3.415852 3.875806 10 C 3.781212 2.490740 1.488430 2.532584 3.809211 11 C 4.312589 3.841240 2.570825 1.506055 2.479051 12 H 3.401514 3.876762 3.416081 2.163666 1.089711 13 H 2.160985 3.404910 3.898876 3.419132 2.156395 14 H 4.818953 4.478665 3.291305 2.172841 2.817048 15 S 5.118598 4.005081 2.749950 3.055584 4.420853 16 O 5.156889 4.203838 3.157152 3.351939 4.492518 17 O 5.151710 4.325587 2.919158 2.489934 3.754375 18 H 4.008972 2.628439 2.158792 3.420626 4.565911 19 H 4.785874 4.463255 3.293438 2.163030 2.774411 6 7 8 9 10 6 C 0.000000 7 H 4.783134 0.000000 8 H 2.160647 5.102654 0.000000 9 H 3.402452 3.141251 2.476340 0.000000 10 C 4.298341 1.109626 4.646004 2.684639 0.000000 11 C 3.779711 3.387508 5.401184 4.729214 3.035092 12 H 2.150960 5.117020 4.300586 4.965457 4.692221 13 H 1.088261 5.848875 2.490600 4.301297 5.386552 14 H 4.140369 3.830141 5.886137 5.390301 3.765614 15 S 5.289067 2.403642 6.079733 4.350029 1.826705 16 O 5.279672 3.578913 6.063467 4.573538 2.669048 17 O 4.922920 2.840996 6.217953 4.977447 2.621148 18 H 4.804049 1.770976 4.689502 2.388342 1.105947 19 H 4.096663 4.337135 5.848972 5.378632 3.803960 11 12 13 14 15 11 C 0.000000 12 H 2.652938 0.000000 13 H 4.635379 2.475902 0.000000 14 H 1.111104 2.733102 4.879570 0.000000 15 S 2.696536 5.017768 6.333471 3.540718 0.000000 16 O 3.135096 5.039975 6.248549 4.180220 1.462272 17 O 1.429726 4.070206 5.877704 1.989720 1.687192 18 H 4.064705 5.527023 5.870207 4.854456 2.433664 19 H 1.111452 2.676392 4.827616 1.815276 3.127179 16 17 18 19 16 O 0.000000 17 O 2.589823 0.000000 18 H 2.960618 3.617325 0.000000 19 H 3.099414 2.046496 4.724722 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 -2.918237 -0.870465 -0.146981 2 6 0 -1.686256 -1.439045 0.172977 3 6 0 -0.541524 -0.634956 0.325195 4 6 0 -0.646887 0.756360 0.144398 5 6 0 -1.893307 1.317616 -0.181717 6 6 0 -3.023629 0.513349 -0.322971 7 1 0 0.868648 -1.289556 1.793176 8 1 0 -3.796648 -1.503381 -0.262638 9 1 0 -1.609405 -2.517221 0.303361 10 6 0 0.745426 -1.287488 0.690414 11 6 0 0.515906 1.707237 0.253690 12 1 0 -1.979450 2.393849 -0.329267 13 1 0 -3.983477 0.960623 -0.573872 14 1 0 0.364255 2.438885 1.076032 15 16 0 2.176991 -0.399716 -0.016222 16 8 0 2.044735 -0.416939 -1.472399 17 8 0 1.774859 1.121107 0.593700 18 1 0 0.771787 -2.347554 0.376272 19 1 0 0.666722 2.250822 -0.703960 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0849805 0.7532429 0.6308012 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 343.5801066754 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.006027 -0.000517 -0.000681 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.778624944953E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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 0.000015071 -0.000443560 0.000073859 2 6 -0.000073242 -0.000009011 0.000032943 3 6 -0.000352195 0.000873184 -0.000304568 4 6 0.001207984 -0.000746438 0.000379604 5 6 -0.000155777 0.000080839 -0.000006854 6 6 0.000015402 0.000502272 -0.000092629 7 1 -0.000040766 -0.000216400 -0.000012458 8 1 -0.000024808 0.000005694 -0.000002151 9 1 0.000034532 0.000001250 0.000028245 10 6 0.000553025 0.000990049 0.000398875 11 6 0.000628065 -0.001108316 -0.000411671 12 1 0.000004135 0.000071837 -0.000000317 13 1 -0.000042428 0.000006886 -0.000006102 14 1 0.000129535 0.000043208 0.000027177 15 16 -0.001178225 0.000734731 0.000015744 16 8 0.000204065 -0.000319198 0.000085556 17 8 -0.001044994 -0.000883872 0.000357996 18 1 0.000293386 0.000322499 -0.000484494 19 1 -0.000172767 0.000094344 -0.000078754 ------------------------------------------------------------------- Cartesian Forces: Max 0.001207984 RMS 0.000449291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001261894 RMS 0.000289896 Search for a local minimum. Step number 24 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 16 18 20 21 22 23 24 DE= -1.78D-05 DEPred=-1.32D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 1.7126D+00 7.9279D-01 Trust test= 1.34D+00 RLast= 2.64D-01 DXMaxT set to 1.02D+00 ITU= 1 1 1 -1 0 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00043 0.00582 0.01441 0.01595 0.01736 Eigenvalues --- 0.02121 0.02132 0.02140 0.02143 0.02146 Eigenvalues --- 0.02157 0.04759 0.05322 0.05923 0.06736 Eigenvalues --- 0.07054 0.09670 0.10199 0.12297 0.12494 Eigenvalues --- 0.13759 0.15997 0.16002 0.16004 0.16565 Eigenvalues --- 0.18482 0.20958 0.21979 0.22087 0.22674 Eigenvalues --- 0.24481 0.24852 0.27355 0.33236 0.33872 Eigenvalues --- 0.34121 0.34845 0.35112 0.35162 0.35219 Eigenvalues --- 0.35247 0.35429 0.36279 0.38923 0.42639 Eigenvalues --- 0.45258 0.46360 0.47368 0.51944 0.65713 Eigenvalues --- 0.75440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.38402934D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20336 1.17168 -1.97995 0.03133 0.57357 Iteration 1 RMS(Cart)= 0.03429558 RMS(Int)= 0.00090859 Iteration 2 RMS(Cart)= 0.00091901 RMS(Int)= 0.00053479 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00053479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63441 0.00007 0.00087 0.00051 0.00126 2.63567 R2 2.64361 0.00042 -0.00101 0.00000 -0.00118 2.64242 R3 2.05760 0.00002 -0.00006 0.00009 0.00003 2.05763 R4 2.65918 0.00011 -0.00047 -0.00004 -0.00047 2.65871 R5 2.05743 0.00001 0.00010 0.00006 0.00015 2.05759 R6 2.65878 -0.00118 0.00206 -0.00243 -0.00027 2.65851 R7 2.81272 -0.00002 0.00160 0.00002 0.00102 2.81375 R8 2.65567 0.00018 -0.00091 -0.00046 -0.00125 2.65442 R9 2.84603 -0.00092 0.00173 -0.00241 -0.00018 2.84585 R10 2.63508 -0.00010 0.00117 0.00014 0.00126 2.63635 R11 2.05925 0.00007 -0.00008 0.00012 0.00004 2.05930 R12 2.05652 0.00004 -0.00027 0.00019 -0.00008 2.05644 R13 2.09689 -0.00004 0.00082 -0.00023 0.00059 2.09748 R14 3.45197 -0.00105 -0.00273 -0.00023 -0.00347 3.44851 R15 2.08994 -0.00018 0.00042 0.00069 0.00111 2.09105 R16 2.09968 0.00003 -0.00088 0.00019 -0.00069 2.09899 R17 2.70179 -0.00126 0.00124 -0.00260 -0.00077 2.70102 R18 2.10034 0.00011 0.00013 0.00042 0.00055 2.10088 R19 2.76329 -0.00009 0.00043 0.00098 0.00141 2.76470 R20 3.18833 -0.00113 -0.00090 0.00158 0.00086 3.18920 A1 2.09312 -0.00014 0.00042 -0.00062 -0.00029 2.09283 A2 2.09468 0.00009 -0.00159 0.00045 -0.00108 2.09359 A3 2.09538 0.00005 0.00116 0.00017 0.00138 2.09676 A4 2.10677 -0.00004 0.00047 0.00020 0.00080 2.10757 A5 2.08721 0.00006 -0.00144 -0.00010 -0.00161 2.08560 A6 2.08920 -0.00002 0.00097 -0.00010 0.00081 2.09001 A7 2.08317 0.00016 -0.00137 0.00029 -0.00100 2.08217 A8 2.07078 0.00028 -0.00218 -0.00086 -0.00362 2.06716 A9 2.12917 -0.00044 0.00348 0.00055 0.00453 2.13370 A10 2.08424 0.00019 0.00104 0.00005 0.00069 2.08493 A11 2.16181 0.00012 -0.00295 0.00120 -0.00010 2.16171 A12 2.03696 -0.00031 0.00180 -0.00128 -0.00067 2.03629 A13 2.10843 -0.00004 -0.00041 0.00045 0.00033 2.10875 A14 2.08975 0.00000 0.00152 -0.00054 0.00084 2.09059 A15 2.08500 0.00004 -0.00111 0.00009 -0.00117 2.08383 A16 2.09062 -0.00013 -0.00016 -0.00036 -0.00053 2.09009 A17 2.09672 0.00006 0.00146 0.00008 0.00155 2.09826 A18 2.09584 0.00007 -0.00130 0.00028 -0.00101 2.09483 A19 1.91844 -0.00001 -0.00362 -0.00001 -0.00369 1.91476 A20 1.94940 0.00014 0.00662 0.00373 0.01051 1.95991 A21 1.95102 0.00016 -0.00122 -0.00201 -0.00318 1.94784 A22 1.87373 0.00015 -0.00037 0.00041 0.00004 1.87377 A23 1.85236 0.00009 0.00105 -0.00034 0.00071 1.85307 A24 1.91482 -0.00053 -0.00288 -0.00190 -0.00484 1.90998 A25 1.94344 -0.00003 0.00323 -0.00014 0.00226 1.94570 A26 2.02448 0.00011 -0.00873 0.00084 -0.00499 2.01949 A27 1.92946 -0.00002 0.00014 -0.00131 -0.00168 1.92778 A28 1.78660 -0.00017 0.00036 -0.00035 -0.00079 1.78580 A29 1.91152 -0.00002 0.00114 -0.00074 0.00058 1.91210 A30 1.86077 0.00013 0.00423 0.00178 0.00499 1.86576 A31 1.88454 0.00012 -0.00049 -0.00020 -0.00047 1.88407 A32 1.68247 -0.00028 0.00026 0.00182 0.00343 1.68591 A33 1.92736 0.00038 -0.00733 -0.00120 -0.00884 1.91851 A34 2.08684 0.00008 -0.01251 -0.00208 -0.01189 2.07494 D1 0.00260 -0.00001 -0.00018 -0.00067 -0.00087 0.00173 D2 -3.13580 -0.00003 0.00054 -0.00144 -0.00092 -3.13671 D3 3.14099 0.00001 0.00022 -0.00020 0.00002 3.14101 D4 0.00260 -0.00002 0.00094 -0.00096 -0.00003 0.00257 D5 0.00379 0.00001 0.00020 0.00016 0.00036 0.00415 D6 3.14041 0.00001 0.00086 0.00030 0.00117 3.14159 D7 -3.13460 -0.00001 -0.00020 -0.00031 -0.00052 -3.13512 D8 0.00202 -0.00001 0.00046 -0.00018 0.00029 0.00231 D9 -0.00574 -0.00002 -0.00042 0.00076 0.00035 -0.00539 D10 3.12326 -0.00004 -0.00478 -0.00065 -0.00546 3.11780 D11 3.13265 0.00001 -0.00114 0.00152 0.00039 3.13304 D12 -0.02154 -0.00002 -0.00550 0.00012 -0.00542 -0.02695 D13 0.00251 0.00003 0.00099 -0.00034 0.00067 0.00318 D14 -3.11822 0.00005 0.00328 0.00165 0.00485 -3.11337 D15 -3.12605 0.00005 0.00558 0.00112 0.00677 -3.11928 D16 0.03640 0.00007 0.00787 0.00311 0.01095 0.04736 D17 -1.61135 0.00012 0.03531 0.01455 0.04987 -1.56148 D18 2.59396 -0.00015 0.03401 0.01168 0.04556 2.63951 D19 0.44093 0.00033 0.03360 0.01288 0.04646 0.48739 D20 1.51730 0.00010 0.03077 0.01311 0.04384 1.56114 D21 -0.56058 -0.00017 0.02947 0.01023 0.03952 -0.52106 D22 -2.71360 0.00030 0.02906 0.01144 0.04043 -2.67318 D23 0.00385 -0.00003 -0.00099 -0.00016 -0.00118 0.00268 D24 -3.13468 -0.00001 -0.00036 -0.00071 -0.00110 -3.13578 D25 3.12606 -0.00004 -0.00315 -0.00197 -0.00506 3.12100 D26 -0.01248 -0.00002 -0.00252 -0.00253 -0.00498 -0.01746 D27 -2.05997 0.00006 -0.05129 -0.01609 -0.06758 -2.12755 D28 -0.02645 -0.00011 -0.05434 -0.01609 -0.07034 -0.09678 D29 2.09415 0.00013 -0.05505 -0.01414 -0.06869 2.02545 D30 1.10196 0.00007 -0.04908 -0.01417 -0.06351 1.03845 D31 3.13549 -0.00010 -0.05213 -0.01416 -0.06627 3.06921 D32 -1.02710 0.00014 -0.05283 -0.01221 -0.06463 -1.09173 D33 -0.00704 0.00001 0.00039 0.00025 0.00066 -0.00638 D34 3.13952 0.00001 -0.00028 0.00012 -0.00016 3.13936 D35 3.13151 -0.00001 -0.00024 0.00080 0.00058 3.13209 D36 -0.00512 -0.00001 -0.00091 0.00067 -0.00023 -0.00535 D37 -1.06080 -0.00014 -0.01375 -0.01032 -0.02408 -1.08488 D38 0.92769 0.00019 -0.02172 -0.01094 -0.03241 0.89528 D39 3.11817 -0.00030 -0.01291 -0.01280 -0.02588 3.09229 D40 -1.17652 0.00002 -0.02088 -0.01342 -0.03421 -1.21073 D41 1.11260 -0.00022 -0.01245 -0.01165 -0.02428 1.08832 D42 3.10109 0.00010 -0.02042 -0.01227 -0.03261 3.06848 D43 0.63889 0.00030 0.05672 0.01283 0.07020 0.70909 D44 2.75837 0.00020 0.05627 0.01287 0.06969 2.82806 D45 -1.51792 0.00015 0.05932 0.01257 0.07190 -1.44601 D46 -1.01802 -0.00024 -0.02067 0.00048 -0.02095 -1.03897 D47 0.93520 -0.00013 -0.02280 0.00075 -0.02234 0.91286 Item Value Threshold Converged? Maximum Force 0.001262 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.123704 0.001800 NO RMS Displacement 0.034265 0.001200 NO Predicted change in Energy=-4.993809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.295139 -1.286715 0.479223 2 6 0 -1.989735 -1.732196 0.685989 3 6 0 -0.908805 -0.832198 0.653771 4 6 0 -1.154482 0.530145 0.403149 5 6 0 -2.472888 0.967206 0.193745 6 6 0 -3.538967 0.068263 0.234575 7 1 0 0.678299 -1.316452 1.999213 8 1 0 -4.121935 -1.994714 0.506449 9 1 0 -1.807120 -2.789470 0.871388 10 6 0 0.459974 -1.358425 0.911768 11 6 0 -0.073450 1.574571 0.311201 12 1 0 -2.668675 2.020393 -0.006214 13 1 0 -4.555478 0.421355 0.072558 14 1 0 -0.227451 2.385836 1.054083 15 16 0 1.747645 -0.385551 0.059963 16 8 0 1.511475 -0.488205 -1.380214 17 8 0 1.248823 1.126988 0.618144 18 1 0 0.549120 -2.422163 0.620335 19 1 0 -0.038465 2.008478 -0.711768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394735 0.000000 3 C 2.435496 1.406928 0.000000 4 C 2.808768 2.428134 1.406822 0.000000 5 C 2.416145 2.786129 2.428134 1.404659 0.000000 6 C 1.398310 2.417757 2.811460 2.434650 1.395095 7 H 4.254346 3.002633 2.136262 3.052283 4.290080 8 H 1.088851 2.155789 3.420139 3.897610 3.404425 9 H 2.150875 1.088828 2.164542 3.415410 3.874927 10 C 3.780622 2.488323 1.488970 2.536111 3.811272 11 C 4.312130 3.840224 2.570546 1.505958 2.477900 12 H 3.400745 3.875826 3.416137 2.163607 1.089733 13 H 2.161327 3.405455 3.899670 3.418757 2.156345 14 H 4.819627 4.494366 3.313644 2.174095 2.791895 15 S 5.139800 4.021613 2.758410 3.062453 4.434044 16 O 5.215233 4.251492 3.180122 3.365226 4.524458 17 O 5.147121 4.320625 2.914625 2.485623 3.749237 18 H 4.010920 2.631757 2.157464 3.415487 4.560958 19 H 4.783585 4.444528 3.269806 2.161945 2.798324 6 7 8 9 10 6 C 0.000000 7 H 4.776684 0.000000 8 H 2.160935 5.072537 0.000000 9 H 3.401685 3.101464 2.474507 0.000000 10 C 4.299483 1.109939 4.643602 2.681275 0.000000 11 C 3.779502 3.431111 5.400754 4.729088 3.041001 12 H 2.150860 5.134053 4.300682 4.964598 4.695481 13 H 1.088219 5.841609 2.492711 4.301278 5.387639 14 H 4.124181 3.926906 5.886945 5.414104 3.809501 15 S 5.308926 2.402242 6.102518 4.367332 1.824871 16 O 5.331432 3.577806 6.128978 4.623700 2.667605 17 O 4.918430 2.864131 6.213094 4.974089 2.624077 18 H 4.802446 1.772171 4.691954 2.397876 1.106534 19 H 4.112605 4.349521 5.846737 5.353021 3.770988 11 12 13 14 15 11 C 0.000000 12 H 2.652301 0.000000 13 H 4.634159 2.474501 0.000000 14 H 1.110739 2.686513 4.853287 0.000000 15 S 2.687301 5.029594 6.354574 3.545400 0.000000 16 O 3.102889 5.065036 6.304425 4.148467 1.463018 17 O 1.429319 4.066299 5.872435 1.988499 1.687650 18 H 4.056728 5.521147 5.868780 4.889586 2.428636 19 H 1.111740 2.723225 4.851551 1.815584 3.084985 16 17 18 19 16 O 0.000000 17 O 2.582880 0.000000 18 H 2.944235 3.617466 0.000000 19 H 3.013729 2.050074 4.663726 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 -2.931175 -0.865518 -0.143900 2 6 0 -1.696036 -1.440556 0.154508 3 6 0 -0.546701 -0.642022 0.298786 4 6 0 -0.650902 0.751028 0.132345 5 6 0 -1.899350 1.319060 -0.170613 6 6 0 -3.034779 0.519634 -0.304808 7 1 0 0.845405 -1.359859 1.751496 8 1 0 -3.812191 -1.495958 -0.253225 9 1 0 -1.622194 -2.520301 0.273859 10 6 0 0.739190 -1.306561 0.647937 11 6 0 0.516765 1.697172 0.228643 12 1 0 -1.985064 2.396944 -0.306021 13 1 0 -3.995956 0.973640 -0.537695 14 1 0 0.353852 2.465695 1.013864 15 16 0 2.185116 -0.397631 0.005053 16 8 0 2.093040 -0.378598 -1.454940 17 8 0 1.757980 1.111588 0.627929 18 1 0 0.769694 -2.351278 0.284545 19 1 0 0.694360 2.195866 -0.748972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1051117 0.7485221 0.6264540 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 343.4838439444 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004949 0.002008 -0.000288 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.779231741211E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-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 0.000384832 -0.000746812 0.000169623 2 6 -0.000541928 -0.000103519 -0.000049402 3 6 -0.000261267 0.000687652 -0.000165569 4 6 0.001328033 -0.000642538 0.000391427 5 6 -0.000818425 -0.000063619 -0.000114129 6 6 0.000257120 0.000914119 -0.000122436 7 1 0.000026531 -0.000238620 -0.000062318 8 1 -0.000054574 0.000078096 -0.000031132 9 1 0.000097013 0.000050910 0.000040643 10 6 0.000419679 0.000696292 0.000462293 11 6 0.000763290 -0.000872171 -0.000485106 12 1 0.000065247 0.000079342 0.000006794 13 1 -0.000073647 -0.000076134 -0.000007229 14 1 0.000175106 0.000131474 0.000091882 15 16 -0.000896943 0.000679728 -0.000413233 16 8 0.000273536 -0.000467998 0.000086820 17 8 -0.001112413 -0.000548358 0.000578155 18 1 0.000197754 0.000282418 -0.000338997 19 1 -0.000228943 0.000159739 -0.000038087 ------------------------------------------------------------------- Cartesian Forces: Max 0.001328033 RMS 0.000460442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001119587 RMS 0.000244358 Search for a local minimum. Step number 25 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 16 21 22 23 24 25 DE= -6.07D-05 DEPred=-4.99D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 1.7126D+00 7.3802D-01 Trust test= 1.22D+00 RLast= 2.46D-01 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 -1 0 0 1 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00036 0.00508 0.01449 0.01595 0.01723 Eigenvalues --- 0.02121 0.02132 0.02140 0.02143 0.02146 Eigenvalues --- 0.02156 0.04672 0.05335 0.06076 0.06740 Eigenvalues --- 0.07828 0.09741 0.10096 0.12154 0.12427 Eigenvalues --- 0.13586 0.16000 0.16002 0.16010 0.16934 Eigenvalues --- 0.18149 0.20851 0.21418 0.22004 0.22639 Eigenvalues --- 0.24175 0.24805 0.28067 0.33250 0.33839 Eigenvalues --- 0.34114 0.34424 0.35113 0.35158 0.35224 Eigenvalues --- 0.35243 0.35497 0.36139 0.38816 0.42642 Eigenvalues --- 0.45241 0.46377 0.49485 0.50158 0.56868 Eigenvalues --- 0.75105 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.16440494D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.45463 -1.66980 0.35987 -0.11467 -0.03004 Iteration 1 RMS(Cart)= 0.06780040 RMS(Int)= 0.00317622 Iteration 2 RMS(Cart)= 0.00375481 RMS(Int)= 0.00102741 Iteration 3 RMS(Cart)= 0.00000828 RMS(Int)= 0.00102739 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63567 -0.00024 0.00151 -0.00082 0.00097 2.63664 R2 2.64242 0.00061 -0.00118 0.00060 -0.00010 2.64233 R3 2.05763 -0.00001 -0.00001 -0.00009 -0.00010 2.05753 R4 2.65871 0.00025 -0.00019 0.00044 0.00006 2.65877 R5 2.05759 -0.00003 0.00024 -0.00011 0.00013 2.05772 R6 2.65851 -0.00080 -0.00065 0.00045 -0.00093 2.65757 R7 2.81375 0.00004 0.00236 0.00058 0.00345 2.81720 R8 2.65442 0.00054 -0.00131 0.00110 -0.00050 2.65392 R9 2.84585 -0.00058 0.00017 0.00046 -0.00014 2.84570 R10 2.63635 -0.00038 0.00147 -0.00081 0.00086 2.63721 R11 2.05930 0.00006 0.00006 0.00005 0.00011 2.05940 R12 2.05644 0.00005 -0.00014 0.00002 -0.00012 2.05631 R13 2.09748 -0.00006 0.00147 -0.00045 0.00102 2.09850 R14 3.44851 -0.00069 -0.00420 -0.00016 -0.00373 3.44477 R15 2.09105 -0.00017 0.00166 0.00027 0.00193 2.09298 R16 2.09899 0.00013 -0.00101 0.00054 -0.00047 2.09852 R17 2.70102 -0.00112 -0.00197 -0.00050 -0.00304 2.69798 R18 2.10088 0.00009 0.00078 0.00004 0.00082 2.10170 R19 2.76470 -0.00010 0.00240 0.00005 0.00245 2.76716 R20 3.18920 -0.00060 0.00362 -0.00117 0.00271 3.19190 A1 2.09283 -0.00005 -0.00035 0.00018 -0.00001 2.09283 A2 2.09359 0.00013 -0.00135 0.00035 -0.00109 2.09250 A3 2.09676 -0.00008 0.00171 -0.00053 0.00110 2.09785 A4 2.10757 -0.00005 0.00124 0.00011 0.00083 2.10841 A5 2.08560 0.00014 -0.00215 0.00039 -0.00151 2.08409 A6 2.09001 -0.00008 0.00091 -0.00050 0.00067 2.09068 A7 2.08217 0.00015 -0.00173 -0.00012 -0.00166 2.08051 A8 2.06716 0.00023 -0.00592 -0.00146 -0.00526 2.06190 A9 2.13370 -0.00038 0.00751 0.00161 0.00674 2.14045 A10 2.08493 0.00006 0.00135 -0.00025 0.00188 2.08681 A11 2.16171 0.00017 -0.00011 0.00009 -0.00372 2.15799 A12 2.03629 -0.00022 -0.00143 0.00017 0.00160 2.03789 A13 2.10875 -0.00006 0.00029 0.00001 -0.00042 2.10834 A14 2.09059 -0.00005 0.00108 -0.00032 0.00112 2.09171 A15 2.08383 0.00011 -0.00137 0.00031 -0.00070 2.08313 A16 2.09009 -0.00005 -0.00078 0.00008 -0.00063 2.08946 A17 2.09826 -0.00007 0.00200 -0.00056 0.00140 2.09966 A18 2.09483 0.00012 -0.00121 0.00049 -0.00076 2.09407 A19 1.91476 0.00002 -0.00677 0.00090 -0.00547 1.90929 A20 1.95991 0.00008 0.01708 0.00250 0.01776 1.97768 A21 1.94784 0.00014 -0.00471 -0.00176 -0.00589 1.94195 A22 1.87377 0.00013 -0.00232 0.00086 -0.00126 1.87251 A23 1.85307 0.00004 -0.00008 0.00024 -0.00009 1.85298 A24 1.90998 -0.00041 -0.00412 -0.00276 -0.00597 1.90400 A25 1.94570 0.00004 0.00493 0.00110 0.00743 1.95313 A26 2.01949 0.00000 -0.01135 -0.00201 -0.01838 2.00111 A27 1.92778 0.00001 -0.00306 0.00043 -0.00173 1.92605 A28 1.78580 -0.00017 -0.00197 -0.00068 -0.00098 1.78482 A29 1.91210 -0.00008 0.00096 -0.00109 -0.00044 1.91166 A30 1.86576 0.00020 0.01121 0.00220 0.01489 1.88065 A31 1.88407 0.00010 0.00059 -0.00147 -0.00130 1.88277 A32 1.68591 -0.00027 0.00163 0.00144 0.00051 1.68642 A33 1.91851 0.00049 -0.01525 0.00366 -0.01099 1.90753 A34 2.07494 0.00009 -0.02481 -0.00040 -0.02919 2.04575 D1 0.00173 -0.00001 -0.00143 -0.00034 -0.00172 0.00001 D2 -3.13671 -0.00003 -0.00155 -0.00015 -0.00173 -3.13845 D3 3.14101 -0.00001 -0.00007 -0.00056 -0.00059 3.14042 D4 0.00257 -0.00002 -0.00020 -0.00038 -0.00060 0.00196 D5 0.00415 0.00000 0.00073 0.00000 0.00079 0.00494 D6 3.14159 0.00000 0.00201 -0.00034 0.00166 -3.13994 D7 -3.13512 0.00000 -0.00062 0.00023 -0.00034 -3.13547 D8 0.00231 0.00000 0.00066 -0.00011 0.00053 0.00284 D9 -0.00539 0.00000 0.00045 0.00031 0.00063 -0.00476 D10 3.11780 -0.00002 -0.00977 0.00220 -0.00764 3.11016 D11 3.13304 0.00002 0.00057 0.00013 0.00064 3.13368 D12 -0.02695 0.00000 -0.00965 0.00201 -0.00763 -0.03459 D13 0.00318 0.00002 0.00120 0.00003 0.00137 0.00455 D14 -3.11337 0.00003 0.01137 -0.00042 0.01120 -3.10217 D15 -3.11928 0.00004 0.01191 -0.00189 0.01017 -3.10911 D16 0.04736 0.00005 0.02208 -0.00234 0.02000 0.06736 D17 -1.56148 0.00007 0.08125 0.01425 0.09544 -1.46603 D18 2.63951 -0.00016 0.07773 0.01097 0.08930 2.72881 D19 0.48739 0.00021 0.07395 0.01405 0.08839 0.57578 D20 1.56114 0.00005 0.07065 0.01618 0.08677 1.64791 D21 -0.52106 -0.00018 0.06713 0.01290 0.08062 -0.44044 D22 -2.67318 0.00019 0.06335 0.01598 0.07971 -2.59346 D23 0.00268 -0.00002 -0.00190 -0.00037 -0.00232 0.00036 D24 -3.13578 -0.00001 -0.00152 -0.00049 -0.00199 -3.13777 D25 3.12100 -0.00003 -0.01134 0.00005 -0.01156 3.10944 D26 -0.01746 -0.00001 -0.01096 -0.00007 -0.01123 -0.02869 D27 -2.12755 0.00011 -0.12621 -0.00942 -0.13511 -2.26266 D28 -0.09678 -0.00009 -0.13284 -0.01087 -0.14342 -0.24020 D29 2.02545 0.00018 -0.12869 -0.00909 -0.13846 1.88700 D30 1.03845 0.00012 -0.11633 -0.00985 -0.12555 0.91290 D31 3.06921 -0.00008 -0.12296 -0.01130 -0.13385 2.93536 D32 -1.09173 0.00019 -0.11881 -0.00952 -0.12889 -1.22062 D33 -0.00638 0.00001 0.00094 0.00035 0.00124 -0.00514 D34 3.13936 0.00002 -0.00035 0.00070 0.00037 3.13973 D35 3.13209 0.00000 0.00056 0.00047 0.00091 3.13301 D36 -0.00535 0.00000 -0.00072 0.00082 0.00004 -0.00531 D37 -1.08488 -0.00026 -0.03525 -0.01455 -0.04971 -1.13459 D38 0.89528 0.00019 -0.05098 -0.01039 -0.06176 0.83352 D39 3.09229 -0.00042 -0.03568 -0.01775 -0.05295 3.03934 D40 -1.21073 0.00003 -0.05141 -0.01358 -0.06499 -1.27572 D41 1.08832 -0.00032 -0.03222 -0.01709 -0.04917 1.03915 D42 3.06848 0.00013 -0.04795 -0.01293 -0.06122 3.00727 D43 0.70909 0.00030 0.13868 0.01230 0.14997 0.85906 D44 2.82806 0.00023 0.13717 0.01208 0.14849 2.97655 D45 -1.44601 0.00014 0.14168 0.01141 0.15334 -1.29268 D46 -1.03897 -0.00030 -0.05020 -0.00251 -0.05074 -1.08971 D47 0.91286 -0.00017 -0.05292 -0.00250 -0.05488 0.85799 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.261879 0.001800 NO RMS Displacement 0.067755 0.001200 NO Predicted change in Energy=-5.956651D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.304730 -1.281602 0.505304 2 6 0 -1.996535 -1.730962 0.688111 3 6 0 -0.913154 -0.834725 0.637323 4 6 0 -1.160737 0.527931 0.393135 5 6 0 -2.480984 0.970438 0.210231 6 6 0 -3.549412 0.074533 0.268331 7 1 0 0.644846 -1.417195 1.974662 8 1 0 -4.131969 -1.988323 0.546524 9 1 0 -1.815073 -2.789250 0.869199 10 6 0 0.455860 -1.372077 0.881315 11 6 0 -0.075011 1.564071 0.269472 12 1 0 -2.677781 2.024783 0.017182 13 1 0 -4.567269 0.432166 0.126394 14 1 0 -0.268720 2.446287 0.915502 15 16 0 1.773760 -0.349979 0.145513 16 8 0 1.619470 -0.397177 -1.309887 17 8 0 1.210827 1.135885 0.718501 18 1 0 0.552105 -2.410581 0.508584 19 1 0 0.027254 1.892923 -0.788037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395248 0.000000 3 C 2.436547 1.406959 0.000000 4 C 2.807792 2.426554 1.406327 0.000000 5 C 2.416052 2.785789 2.428808 1.404393 0.000000 6 C 1.398259 2.418151 2.812963 2.434526 1.395550 7 H 4.216224 2.954751 2.134271 3.089477 4.311012 8 H 1.088797 2.155542 3.420497 3.896574 3.404866 9 H 2.150466 1.088896 2.165038 3.414452 3.874652 10 C 3.780424 2.486034 1.490798 2.541994 3.816121 11 C 4.310981 3.837285 2.567494 1.505882 2.478833 12 H 3.400516 3.875547 3.416909 2.164100 1.089789 13 H 2.162077 3.406365 3.901104 3.418301 2.156235 14 H 4.825223 4.526197 3.355253 2.179140 2.751300 15 S 5.175754 4.051747 2.774232 3.072997 4.455393 16 O 5.322111 4.341253 3.224478 3.389049 4.582014 17 O 5.126397 4.301965 2.898480 2.469774 3.730305 18 H 4.018679 2.643800 2.155663 3.403235 4.551915 19 H 4.780424 4.405369 3.218087 2.160947 2.852854 6 7 8 9 10 6 C 0.000000 7 H 4.767454 0.000000 8 H 2.161514 5.018339 0.000000 9 H 3.401504 3.025852 2.472573 0.000000 10 C 4.302398 1.110477 4.641123 2.676875 0.000000 11 C 3.780236 3.509105 5.399553 4.726404 3.045840 12 H 2.150881 5.169022 4.301149 4.964385 4.701605 13 H 1.088154 5.831155 2.494947 4.301612 5.390456 14 H 4.099632 4.108883 5.892928 5.459322 3.886655 15 S 5.341484 2.399830 6.141874 4.399259 1.822896 16 O 5.425000 3.574715 6.249565 4.718741 2.665668 17 O 4.897856 2.901119 6.191585 4.958373 2.624187 18 H 4.801662 1.773359 4.703221 2.424245 1.107557 19 H 4.149095 4.355549 5.843309 5.297485 3.691973 11 12 13 14 15 11 C 0.000000 12 H 2.655243 0.000000 13 H 4.634874 2.473565 0.000000 14 H 1.110488 2.605421 4.812161 0.000000 15 S 2.664002 5.046997 6.389113 3.547353 0.000000 16 O 3.035150 5.108166 6.405190 4.074666 1.464315 17 O 1.427708 4.050093 5.850829 1.986208 1.689082 18 H 4.030920 5.508729 5.868157 4.942521 2.422879 19 H 1.112172 2.825416 4.907101 1.815451 2.992057 16 17 18 19 16 O 0.000000 17 O 2.575194 0.000000 18 H 2.915459 3.613226 0.000000 19 H 2.837611 2.060002 4.525134 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 -2.953722 -0.855450 -0.135444 2 6 0 -1.714457 -1.442651 0.121719 3 6 0 -0.556121 -0.654237 0.248981 4 6 0 -0.657081 0.741368 0.108090 5 6 0 -1.908892 1.322944 -0.150863 6 6 0 -3.053086 0.532816 -0.269510 7 1 0 0.806873 -1.492138 1.661525 8 1 0 -3.840416 -1.479860 -0.232223 9 1 0 -1.645942 -2.524782 0.221689 10 6 0 0.729697 -1.339610 0.564284 11 6 0 0.523054 1.674297 0.175943 12 1 0 -1.991797 2.403626 -0.264419 13 1 0 -4.016631 0.997608 -0.468577 14 1 0 0.346477 2.515252 0.879362 15 16 0 2.198189 -0.392952 0.044362 16 8 0 2.182384 -0.305714 -1.417267 17 8 0 1.716182 1.088468 0.697097 18 1 0 0.769266 -2.348542 0.109119 19 1 0 0.756266 2.077175 -0.834121 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1445582 0.7405882 0.6194837 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 343.3916833236 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.009228 0.003745 -0.000384 Ang= -1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.779627430808E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-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 0.000709726 -0.000672123 0.000178807 2 6 -0.000905716 -0.000161898 -0.000084136 3 6 0.000329199 0.000318245 0.000193520 4 6 0.000670957 -0.000054054 -0.000012645 5 6 -0.001157601 -0.000431957 -0.000149475 6 6 0.000519194 0.000919087 -0.000099503 7 1 0.000062870 -0.000192143 -0.000186999 8 1 -0.000108945 0.000150069 -0.000055857 9 1 0.000154750 0.000104398 0.000055597 10 6 -0.000185363 -0.000005745 0.000307920 11 6 -0.000006613 -0.000154430 0.000076508 12 1 0.000171388 0.000025719 0.000035779 13 1 -0.000101658 -0.000181212 0.000008245 14 1 0.000036395 0.000075411 0.000039633 15 16 -0.000219918 -0.000320603 -0.000236286 16 8 0.000286609 -0.000368040 0.000079741 17 8 -0.000148866 0.000380331 0.000040988 18 1 0.000036141 0.000325149 -0.000218464 19 1 -0.000142548 0.000243798 0.000026628 ------------------------------------------------------------------- Cartesian Forces: Max 0.001157601 RMS 0.000336196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000592621 RMS 0.000165509 Search for a local minimum. Step number 26 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 23 25 26 DE= -3.96D-05 DEPred=-5.96D-05 R= 6.64D-01 TightC=F SS= 1.41D+00 RLast= 5.00D-01 DXNew= 1.7126D+00 1.4997D+00 Trust test= 6.64D-01 RLast= 5.00D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 -1 0 0 1 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00049 0.00422 0.01448 0.01593 0.01720 Eigenvalues --- 0.02122 0.02132 0.02140 0.02143 0.02146 Eigenvalues --- 0.02156 0.04617 0.05374 0.06067 0.06694 Eigenvalues --- 0.07850 0.09827 0.10150 0.11968 0.12308 Eigenvalues --- 0.13631 0.16001 0.16003 0.16012 0.16726 Eigenvalues --- 0.18076 0.20507 0.21029 0.22003 0.22632 Eigenvalues --- 0.24284 0.24908 0.28382 0.33246 0.33808 Eigenvalues --- 0.34131 0.34460 0.35113 0.35168 0.35221 Eigenvalues --- 0.35242 0.35477 0.36093 0.38852 0.42642 Eigenvalues --- 0.45252 0.46394 0.49293 0.50557 0.56623 Eigenvalues --- 0.75052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-6.99136880D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.95690 -3.07912 2.67286 -1.63582 1.08519 Iteration 1 RMS(Cart)= 0.06588314 RMS(Int)= 0.00403950 Iteration 2 RMS(Cart)= 0.00425028 RMS(Int)= 0.00208697 Iteration 3 RMS(Cart)= 0.00001140 RMS(Int)= 0.00208695 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00208695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63664 -0.00057 -0.00166 -0.00051 -0.00276 2.63388 R2 2.64233 0.00038 0.00159 0.00064 0.00123 2.64356 R3 2.05753 -0.00002 0.00005 0.00002 0.00008 2.05761 R4 2.65877 0.00029 0.00022 0.00093 0.00154 2.66031 R5 2.05772 -0.00007 -0.00031 0.00008 -0.00023 2.05749 R6 2.65757 -0.00004 -0.00049 -0.00063 0.00063 2.65820 R7 2.81720 -0.00020 -0.00289 0.00002 -0.00373 2.81347 R8 2.65392 0.00049 0.00161 0.00035 0.00254 2.65646 R9 2.84570 -0.00001 -0.00204 -0.00084 -0.00123 2.84447 R10 2.63721 -0.00059 -0.00168 -0.00063 -0.00271 2.63449 R11 2.05940 -0.00001 0.00003 -0.00004 -0.00001 2.05940 R12 2.05631 0.00003 0.00023 -0.00001 0.00022 2.05653 R13 2.09850 -0.00017 -0.00291 -0.00002 -0.00293 2.09556 R14 3.44477 -0.00020 0.00398 0.00053 0.00329 3.44807 R15 2.09298 -0.00023 -0.00112 0.00012 -0.00101 2.09197 R16 2.09852 0.00008 0.00113 -0.00024 0.00089 2.09941 R17 2.69798 0.00006 0.00171 0.00041 0.00306 2.70104 R18 2.10170 0.00003 -0.00052 0.00013 -0.00040 2.10130 R19 2.76716 -0.00010 -0.00258 -0.00005 -0.00264 2.76452 R20 3.19190 0.00055 -0.01117 -0.00072 -0.01270 3.17920 A1 2.09283 0.00005 0.00032 -0.00001 -0.00002 2.09280 A2 2.09250 0.00017 0.00156 0.00053 0.00225 2.09475 A3 2.09785 -0.00022 -0.00188 -0.00051 -0.00223 2.09563 A4 2.10841 -0.00003 -0.00145 -0.00005 -0.00041 2.10800 A5 2.08409 0.00019 0.00247 0.00051 0.00243 2.08653 A6 2.09068 -0.00016 -0.00102 -0.00046 -0.00203 2.08865 A7 2.08051 0.00007 0.00210 -0.00017 0.00147 2.08198 A8 2.06190 -0.00016 0.00620 -0.00037 0.00132 2.06322 A9 2.14045 0.00009 -0.00818 0.00057 -0.00253 2.13791 A10 2.08681 -0.00018 -0.00129 0.00025 -0.00266 2.08415 A11 2.15799 0.00007 -0.00226 0.00016 0.00553 2.16352 A12 2.03789 0.00011 0.00382 -0.00035 -0.00249 2.03540 A13 2.10834 0.00002 -0.00039 -0.00007 0.00101 2.10935 A14 2.09171 -0.00019 -0.00117 -0.00048 -0.00238 2.08933 A15 2.08313 0.00017 0.00155 0.00055 0.00137 2.08451 A16 2.08946 0.00007 0.00070 0.00006 0.00062 2.09008 A17 2.09966 -0.00025 -0.00220 -0.00050 -0.00262 2.09704 A18 2.09407 0.00017 0.00149 0.00044 0.00200 2.09607 A19 1.90929 -0.00002 0.01026 -0.00015 0.00921 1.91850 A20 1.97768 0.00008 -0.01678 0.00104 -0.01209 1.96559 A21 1.94195 0.00009 0.00230 0.00001 0.00114 1.94309 A22 1.87251 0.00006 0.00740 -0.00120 0.00585 1.87836 A23 1.85298 0.00003 0.00116 -0.00025 0.00147 1.85446 A24 1.90400 -0.00026 -0.00305 0.00042 -0.00460 1.89941 A25 1.95313 0.00010 -0.00480 -0.00076 -0.00815 1.94498 A26 2.00111 -0.00018 0.01129 -0.00066 0.02082 2.02194 A27 1.92605 0.00002 0.00513 0.00110 0.00413 1.93018 A28 1.78482 0.00004 0.00425 -0.00010 0.00087 1.78569 A29 1.91166 -0.00012 -0.00250 -0.00016 -0.00198 1.90968 A30 1.88065 0.00013 -0.01439 0.00053 -0.01699 1.86366 A31 1.88277 0.00001 -0.00552 0.00012 -0.00470 1.87807 A32 1.68642 -0.00013 0.00769 0.00003 0.01255 1.69897 A33 1.90753 0.00028 0.02231 -0.00056 0.02061 1.92814 A34 2.04575 0.00012 0.03646 0.00043 0.04491 2.09066 D1 0.00001 -0.00001 0.00121 0.00032 0.00142 0.00143 D2 -3.13845 -0.00002 0.00154 0.00012 0.00171 -3.13673 D3 3.14042 -0.00001 -0.00011 0.00011 -0.00011 3.14031 D4 0.00196 -0.00003 0.00021 -0.00008 0.00018 0.00214 D5 0.00494 0.00000 -0.00111 -0.00058 -0.00181 0.00313 D6 -3.13994 0.00000 -0.00260 0.00047 -0.00210 3.14115 D7 -3.13547 0.00000 0.00020 -0.00038 -0.00028 -3.13574 D8 0.00284 0.00000 -0.00129 0.00067 -0.00057 0.00227 D9 -0.00476 0.00002 0.00037 0.00003 0.00072 -0.00404 D10 3.11016 0.00001 0.01405 0.00107 0.01523 3.12538 D11 3.13368 0.00003 0.00005 0.00023 0.00044 3.13412 D12 -0.03459 0.00003 0.01373 0.00127 0.01495 -0.01964 D13 0.00455 0.00000 -0.00202 -0.00011 -0.00245 0.00210 D14 -3.10217 -0.00001 -0.01689 -0.00234 -0.01989 -3.12206 D15 -3.10911 0.00000 -0.01619 -0.00119 -0.01767 -3.12678 D16 0.06736 0.00000 -0.03106 -0.00341 -0.03511 0.03225 D17 -1.46603 0.00001 -0.06979 0.00373 -0.06597 -1.53201 D18 2.72881 -0.00011 -0.07511 0.00468 -0.07186 2.65695 D19 0.57578 0.00010 -0.06024 0.00334 -0.05774 0.51804 D20 1.64791 0.00001 -0.05573 0.00479 -0.05090 1.59700 D21 -0.44044 -0.00011 -0.06104 0.00575 -0.05679 -0.49722 D22 -2.59346 0.00010 -0.04617 0.00441 -0.04267 -2.63614 D23 0.00036 -0.00001 0.00214 -0.00016 0.00209 0.00245 D24 -3.13777 -0.00001 0.00125 -0.00058 0.00061 -3.13716 D25 3.10944 -0.00001 0.01586 0.00193 0.01842 3.12786 D26 -0.02869 -0.00001 0.01496 0.00151 0.01695 -0.01175 D27 -2.26266 0.00007 0.15571 0.00045 0.15518 -2.10749 D28 -0.24020 0.00008 0.16532 -0.00066 0.16447 -0.07573 D29 1.88700 0.00014 0.15861 0.00040 0.16042 2.04742 D30 0.91290 0.00007 0.14128 -0.00172 0.13819 1.05110 D31 2.93536 0.00008 0.15088 -0.00284 0.14749 3.08285 D32 -1.22062 0.00014 0.14417 -0.00177 0.14344 -1.07718 D33 -0.00514 0.00001 -0.00058 0.00050 0.00005 -0.00509 D34 3.13973 0.00001 0.00093 -0.00054 0.00035 3.14008 D35 3.13301 0.00001 0.00031 0.00092 0.00152 3.13452 D36 -0.00531 0.00001 0.00181 -0.00012 0.00181 -0.00349 D37 -1.13459 -0.00028 0.00713 -0.00362 0.00342 -1.13117 D38 0.83352 -0.00003 0.03299 -0.00419 0.02955 0.86307 D39 3.03934 -0.00036 -0.00035 -0.00325 -0.00458 3.03476 D40 -1.27572 -0.00010 0.02551 -0.00382 0.02154 -1.25418 D41 1.03915 -0.00030 -0.00427 -0.00254 -0.00705 1.03210 D42 3.00727 -0.00005 0.02158 -0.00311 0.01908 3.02634 D43 0.85906 -0.00011 -0.18794 0.00232 -0.18425 0.67481 D44 2.97655 -0.00005 -0.18465 0.00096 -0.18239 2.79416 D45 -1.29268 -0.00012 -0.19102 0.00095 -0.19078 -1.48345 D46 -1.08971 0.00003 0.09165 0.00024 0.08814 -1.00158 D47 0.85799 0.00006 0.09490 0.00023 0.09417 0.95215 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.278276 0.001800 NO RMS Displacement 0.066309 0.001200 NO Predicted change in Energy=-9.715196D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.295998 -1.285611 0.486644 2 6 0 -1.990945 -1.728569 0.694668 3 6 0 -0.909672 -0.827918 0.655869 4 6 0 -1.156410 0.532860 0.398777 5 6 0 -2.476644 0.967337 0.188276 6 6 0 -3.541157 0.068304 0.234142 7 1 0 0.674347 -1.348235 1.994372 8 1 0 -4.122989 -1.993184 0.518202 9 1 0 -1.806365 -2.784353 0.886205 10 6 0 0.458301 -1.359245 0.906751 11 6 0 -0.079302 1.580534 0.309706 12 1 0 -2.672909 2.019775 -0.015402 13 1 0 -4.558539 0.418395 0.070744 14 1 0 -0.230324 2.383236 1.062760 15 16 0 1.754711 -0.380134 0.076108 16 8 0 1.555576 -0.516013 -1.366812 17 8 0 1.247827 1.136129 0.599899 18 1 0 0.545823 -2.414600 0.584153 19 1 0 -0.052586 2.028439 -0.707705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393789 0.000000 3 C 2.435707 1.407775 0.000000 4 C 2.809341 2.428592 1.406660 0.000000 5 C 2.415810 2.785722 2.428371 1.405738 0.000000 6 C 1.398909 2.417435 2.811722 2.435147 1.394114 7 H 4.247446 2.989593 2.138091 3.071825 4.307273 8 H 1.088839 2.155638 3.420848 3.898173 3.403525 9 H 2.150553 1.088777 2.164428 3.415249 3.874475 10 C 3.778448 2.485999 1.488826 2.538777 3.813541 11 C 4.311987 3.840930 2.570989 1.505230 2.477500 12 H 3.400863 3.875482 3.415987 2.163846 1.089785 13 H 2.161162 3.404596 3.899987 3.419824 2.156256 14 H 4.815672 4.488008 3.307353 2.173108 2.795612 15 S 5.147629 4.028751 2.763254 3.067946 4.442142 16 O 5.250272 4.277594 3.204056 3.401809 4.569182 17 O 5.150145 4.324942 2.918119 2.486914 3.750948 18 H 4.005460 2.630218 2.154337 3.408735 4.552968 19 H 4.788436 4.454099 3.279132 2.163212 2.793703 6 7 8 9 10 6 C 0.000000 7 H 4.782830 0.000000 8 H 2.160775 5.060580 0.000000 9 H 3.401814 3.073175 2.475505 0.000000 10 C 4.299531 1.108925 4.641236 2.675831 0.000000 11 C 3.778491 3.461758 5.400587 4.729412 3.047586 12 H 2.150435 5.156239 4.300152 4.964216 4.698151 13 H 1.088268 5.848454 2.491110 4.300817 5.387727 14 H 4.123970 3.950975 5.882383 5.405465 3.808504 15 S 5.317170 2.405024 6.111034 4.372390 1.824638 16 O 5.374121 3.573054 6.162907 4.639408 2.661605 17 O 4.920204 2.906114 6.216506 4.977975 2.635223 18 H 4.794865 1.772673 4.688257 2.400155 1.107025 19 H 4.110881 4.385382 5.851879 5.364630 3.787331 11 12 13 14 15 11 C 0.000000 12 H 2.650552 0.000000 13 H 4.633707 2.475367 0.000000 14 H 1.110958 2.694579 4.855733 0.000000 15 S 2.694882 5.037038 6.363553 3.542606 0.000000 16 O 3.143096 5.112398 6.349968 4.183050 1.462921 17 O 1.429328 4.065907 5.874439 1.988580 1.682361 18 H 4.053048 5.512112 5.860372 4.883717 2.420449 19 H 1.111962 2.710249 4.847870 1.814392 3.111576 16 17 18 19 16 O 0.000000 17 O 2.586935 0.000000 18 H 2.903532 3.619493 0.000000 19 H 3.081371 2.048687 4.665575 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 -2.933716 -0.872429 -0.140703 2 6 0 -1.697413 -1.441957 0.159033 3 6 0 -0.549149 -0.639408 0.297719 4 6 0 -0.657491 0.752469 0.125576 5 6 0 -1.909265 1.315079 -0.178778 6 6 0 -3.041525 0.512168 -0.308677 7 1 0 0.839250 -1.389651 1.740258 8 1 0 -3.813646 -1.504983 -0.246380 9 1 0 -1.619320 -2.520710 0.284050 10 6 0 0.737941 -1.305285 0.639197 11 6 0 0.503716 1.705001 0.225558 12 1 0 -1.997940 2.392387 -0.317250 13 1 0 -4.004799 0.960985 -0.543186 14 1 0 0.339771 2.463058 1.020982 15 16 0 2.188573 -0.388144 0.019661 16 8 0 2.131147 -0.404415 -1.442041 17 8 0 1.753193 1.126328 0.608864 18 1 0 0.773622 -2.339005 0.244667 19 1 0 0.672586 2.219090 -0.745861 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1065063 0.7453322 0.6226376 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 343.2077422995 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.011771 -0.002434 -0.000763 Ang= 1.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.779015909999E-01 A.U. after 17 cycles NFock= 16 Conv=0.64D-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 0.000030081 -0.000557150 0.000115988 2 6 -0.000170811 -0.000008504 -0.000019657 3 6 -0.000324725 0.001031798 -0.000597783 4 6 0.001009835 -0.001141372 0.000809668 5 6 -0.000103928 0.000158364 -0.000043733 6 6 -0.000018860 0.000589145 -0.000101185 7 1 0.000023382 -0.000021255 0.000080893 8 1 -0.000042946 0.000009993 -0.000000827 9 1 0.000041285 -0.000029516 0.000043673 10 6 0.000299653 0.000778465 0.000116698 11 6 0.000938709 -0.000869624 -0.000924117 12 1 0.000040512 0.000067790 -0.000047405 13 1 -0.000047423 -0.000007375 -0.000020977 14 1 0.000141497 0.000081228 0.000151040 15 16 -0.000273468 0.000335533 -0.000881634 16 8 0.000012473 -0.000158561 0.000151124 17 8 -0.001447406 -0.000063760 0.001123567 18 1 0.000088585 -0.000115415 0.000006797 19 1 -0.000196446 -0.000079786 0.000037870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001447406 RMS 0.000477064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001385925 RMS 0.000259728 Search for a local minimum. Step number 27 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 16 21 22 23 24 25 26 27 DE= 6.12D-05 DEPred=-9.72D-05 R=-6.29D-01 Trust test=-6.29D-01 RLast= 5.37D-01 DXMaxT set to 7.50D-01 ITU= -1 1 1 1 1 1 -1 0 0 1 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00051 0.00385 0.01493 0.01594 0.01737 Eigenvalues --- 0.02118 0.02131 0.02140 0.02143 0.02146 Eigenvalues --- 0.02157 0.04680 0.05163 0.05837 0.06561 Eigenvalues --- 0.07353 0.09793 0.10201 0.11948 0.12426 Eigenvalues --- 0.13573 0.16001 0.16003 0.16013 0.17234 Eigenvalues --- 0.17924 0.20579 0.21404 0.22003 0.22611 Eigenvalues --- 0.24038 0.24866 0.29837 0.33119 0.33737 Eigenvalues --- 0.34076 0.34190 0.35109 0.35168 0.35231 Eigenvalues --- 0.35242 0.35649 0.36511 0.38447 0.42620 Eigenvalues --- 0.45106 0.46386 0.46787 0.49411 0.55956 Eigenvalues --- 0.75050 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.50980623D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87136 0.71353 -0.65228 -0.11429 0.18168 Iteration 1 RMS(Cart)= 0.05022632 RMS(Int)= 0.00180751 Iteration 2 RMS(Cart)= 0.00220550 RMS(Int)= 0.00021381 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00021380 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63388 0.00007 0.00063 -0.00019 0.00039 2.63427 R2 2.64356 0.00051 0.00027 0.00037 0.00059 2.64414 R3 2.05761 0.00003 -0.00010 0.00005 -0.00005 2.05756 R4 2.66031 0.00024 0.00008 0.00039 0.00049 2.66080 R5 2.05749 0.00004 0.00008 0.00003 0.00011 2.05760 R6 2.65820 -0.00135 -0.00088 -0.00131 -0.00220 2.65601 R7 2.81347 0.00005 0.00291 -0.00041 0.00221 2.81568 R8 2.65646 0.00016 -0.00021 0.00007 -0.00010 2.65636 R9 2.84447 -0.00067 0.00015 -0.00043 -0.00008 2.84440 R10 2.63449 -0.00007 0.00049 -0.00027 0.00022 2.63471 R11 2.05940 0.00007 0.00007 0.00002 0.00009 2.05948 R12 2.05653 0.00005 -0.00008 0.00008 0.00000 2.05653 R13 2.09556 0.00008 0.00117 -0.00004 0.00113 2.09670 R14 3.44807 -0.00033 -0.00180 -0.00101 -0.00303 3.44503 R15 2.09197 0.00012 0.00116 0.00015 0.00130 2.09328 R16 2.09941 0.00014 -0.00019 0.00025 0.00005 2.09946 R17 2.70104 -0.00139 -0.00285 -0.00067 -0.00324 2.69780 R18 2.10130 -0.00007 0.00049 -0.00013 0.00036 2.10166 R19 2.76452 -0.00014 0.00183 -0.00024 0.00159 2.76611 R20 3.17920 -0.00027 0.00480 0.00184 0.00677 3.18597 A1 2.09280 -0.00018 0.00005 -0.00022 -0.00021 2.09259 A2 2.09475 0.00012 -0.00062 0.00054 -0.00006 2.09469 A3 2.09563 0.00005 0.00057 -0.00032 0.00027 2.09589 A4 2.10800 -0.00002 0.00044 0.00003 0.00050 2.10850 A5 2.08653 0.00005 -0.00084 0.00028 -0.00058 2.08595 A6 2.08865 -0.00003 0.00040 -0.00031 0.00008 2.08873 A7 2.08198 0.00012 -0.00111 0.00011 -0.00093 2.08105 A8 2.06322 0.00028 -0.00296 -0.00018 -0.00328 2.05994 A9 2.13791 -0.00040 0.00394 0.00006 0.00410 2.14201 A10 2.08415 0.00027 0.00155 0.00008 0.00147 2.08562 A11 2.16352 0.00026 -0.00294 0.00016 -0.00216 2.16135 A12 2.03540 -0.00053 0.00117 -0.00027 0.00048 2.03588 A13 2.10935 -0.00003 -0.00054 0.00013 -0.00031 2.10904 A14 2.08933 -0.00004 0.00075 -0.00059 0.00011 2.08944 A15 2.08451 0.00007 -0.00021 0.00046 0.00019 2.08470 A16 2.09008 -0.00016 -0.00039 -0.00013 -0.00052 2.08956 A17 2.09704 0.00006 0.00079 -0.00038 0.00041 2.09744 A18 2.09607 0.00010 -0.00040 0.00051 0.00011 2.09618 A19 1.91850 0.00005 -0.00460 0.00014 -0.00445 1.91405 A20 1.96559 0.00005 0.01150 0.00072 0.01217 1.97776 A21 1.94309 -0.00001 -0.00326 -0.00045 -0.00365 1.93944 A22 1.87836 0.00003 -0.00271 0.00019 -0.00255 1.87582 A23 1.85446 -0.00002 -0.00089 -0.00004 -0.00095 1.85351 A24 1.89941 -0.00010 -0.00079 -0.00059 -0.00132 1.89808 A25 1.94498 -0.00011 0.00603 -0.00050 0.00518 1.95016 A26 2.02194 0.00021 -0.01524 0.00026 -0.01379 2.00814 A27 1.93018 -0.00005 -0.00173 -0.00012 -0.00205 1.92813 A28 1.78569 -0.00026 -0.00121 -0.00008 -0.00164 1.78406 A29 1.90968 0.00005 -0.00016 -0.00028 -0.00037 1.90931 A30 1.86366 0.00016 0.01302 0.00074 0.01338 1.87704 A31 1.87807 0.00009 0.00069 0.00004 0.00085 1.87892 A32 1.69897 -0.00035 -0.00442 -0.00018 -0.00413 1.69484 A33 1.92814 0.00031 -0.00881 -0.00028 -0.00919 1.91895 A34 2.09066 -0.00019 -0.02639 -0.00042 -0.02569 2.06497 D1 0.00143 0.00000 -0.00121 -0.00005 -0.00126 0.00016 D2 -3.13673 0.00000 -0.00137 -0.00024 -0.00162 -3.13835 D3 3.14031 -0.00001 -0.00043 -0.00049 -0.00091 3.13939 D4 0.00214 -0.00001 -0.00059 -0.00068 -0.00127 0.00087 D5 0.00313 -0.00003 0.00073 -0.00099 -0.00026 0.00288 D6 3.14115 -0.00002 0.00123 -0.00079 0.00045 -3.14159 D7 -3.13574 -0.00002 -0.00005 -0.00055 -0.00060 -3.13635 D8 0.00227 -0.00001 0.00045 -0.00036 0.00010 0.00237 D9 -0.00404 0.00004 0.00030 0.00178 0.00208 -0.00196 D10 3.12538 0.00000 -0.00658 0.00060 -0.00600 3.11939 D11 3.13412 0.00005 0.00046 0.00197 0.00243 3.13655 D12 -0.01964 0.00000 -0.00642 0.00079 -0.00564 -0.02529 D13 0.00210 -0.00006 0.00107 -0.00246 -0.00137 0.00072 D14 -3.12206 -0.00004 0.01080 -0.00099 0.00984 -3.11222 D15 -3.12678 -0.00002 0.00835 -0.00122 0.00716 -3.11963 D16 0.03225 0.00001 0.01808 0.00025 0.01836 0.05061 D17 -1.53201 0.00002 0.06285 0.00256 0.06542 -1.46658 D18 2.65695 -0.00009 0.06197 0.00175 0.06372 2.72067 D19 0.51804 0.00001 0.05693 0.00232 0.05927 0.57731 D20 1.59700 -0.00003 0.05566 0.00134 0.05701 1.65401 D21 -0.49722 -0.00013 0.05478 0.00053 0.05530 -0.44192 D22 -2.63614 -0.00003 0.04974 0.00110 0.05086 -2.58528 D23 0.00245 0.00004 -0.00156 0.00145 -0.00012 0.00232 D24 -3.13716 0.00004 -0.00109 0.00139 0.00029 -3.13687 D25 3.12786 0.00002 -0.01068 0.00009 -0.01057 3.11729 D26 -0.01175 0.00003 -0.01021 0.00003 -0.01016 -0.02190 D27 -2.10749 0.00007 -0.10674 -0.00101 -0.10785 -2.21534 D28 -0.07573 -0.00021 -0.11424 -0.00131 -0.11553 -0.19126 D29 2.04742 0.00011 -0.10947 -0.00022 -0.10952 1.93791 D30 1.05110 0.00009 -0.09727 0.00042 -0.09694 0.95415 D31 3.08285 -0.00019 -0.10477 0.00012 -0.10462 2.97823 D32 -1.07718 0.00013 -0.10000 0.00121 -0.09861 -1.17579 D33 -0.00509 0.00001 0.00066 0.00028 0.00095 -0.00414 D34 3.14008 0.00000 0.00015 0.00009 0.00025 3.14033 D35 3.13452 0.00000 0.00019 0.00034 0.00054 3.13507 D36 -0.00349 0.00000 -0.00031 0.00015 -0.00016 -0.00365 D37 -1.13117 0.00001 -0.02577 -0.00059 -0.02638 -1.15755 D38 0.86307 0.00023 -0.03691 -0.00096 -0.03779 0.82528 D39 3.03476 -0.00011 -0.02531 -0.00135 -0.02669 3.00807 D40 -1.25418 0.00012 -0.03645 -0.00172 -0.03810 -1.29228 D41 1.03210 -0.00004 -0.02242 -0.00110 -0.02359 1.00851 D42 3.02634 0.00018 -0.03357 -0.00146 -0.03500 2.99135 D43 0.67481 0.00046 0.12527 0.00061 0.12613 0.80095 D44 2.79416 0.00026 0.12358 0.00008 0.12389 2.91805 D45 -1.48345 0.00026 0.12790 0.00001 0.12789 -1.35556 D46 -1.00158 -0.00033 -0.05150 0.00060 -0.05122 -1.05280 D47 0.95215 -0.00030 -0.05507 0.00048 -0.05474 0.89741 Item Value Threshold Converged? Maximum Force 0.001386 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.196804 0.001800 NO RMS Displacement 0.050312 0.001200 NO Predicted change in Energy=-6.900858D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.302906 -1.282117 0.505201 2 6 0 -1.996081 -1.728481 0.695446 3 6 0 -0.912600 -0.830765 0.643210 4 6 0 -1.160066 0.530030 0.393365 5 6 0 -2.481475 0.969367 0.201489 6 6 0 -3.548033 0.073234 0.258713 7 1 0 0.651199 -1.417870 1.975028 8 1 0 -4.130976 -1.987896 0.546272 9 1 0 -1.812161 -2.785010 0.883828 10 6 0 0.455444 -1.369812 0.883968 11 6 0 -0.079188 1.571345 0.279514 12 1 0 -2.677057 2.022996 0.003138 13 1 0 -4.566458 0.426622 0.109536 14 1 0 -0.263061 2.431171 0.958616 15 16 0 1.772641 -0.355746 0.135561 16 8 0 1.626224 -0.440563 -1.318387 17 8 0 1.220618 1.140263 0.682943 18 1 0 0.547570 -2.407507 0.507493 19 1 0 -0.000888 1.937884 -0.767577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393996 0.000000 3 C 2.436458 1.408032 0.000000 4 C 2.808584 2.427148 1.405497 0.000000 5 C 2.415816 2.785316 2.428365 1.405687 0.000000 6 C 1.399220 2.417740 2.812571 2.434990 1.394229 7 H 4.220636 2.956671 2.136328 3.094617 4.319489 8 H 1.088812 2.155766 3.421447 3.897389 3.403694 9 H 2.150434 1.088837 2.164759 3.413981 3.874133 10 C 3.778406 2.484786 1.489993 2.541645 3.816153 11 C 4.311095 3.838793 2.568459 1.505190 2.477791 12 H 3.401106 3.875126 3.415692 2.163906 1.089831 13 H 2.161689 3.405084 3.900834 3.419760 2.156428 14 H 4.820244 4.513904 3.340899 2.176802 2.762512 15 S 5.172617 4.049832 2.773782 3.074383 4.456206 16 O 5.322594 4.339971 3.231988 3.411093 4.601208 17 O 5.134372 4.310104 2.904676 2.474650 3.737177 18 H 4.011568 2.639425 2.153284 3.399730 4.546650 19 H 4.784526 4.423061 3.238357 2.161836 2.833801 6 7 8 9 10 6 C 0.000000 7 H 4.775214 0.000000 8 H 2.161196 5.023492 0.000000 9 H 3.401995 3.021247 2.475123 0.000000 10 C 4.301296 1.109524 4.640185 2.672980 0.000000 11 C 3.778578 3.513352 5.399662 4.727179 3.049852 12 H 2.150695 5.177374 4.300713 4.963928 4.701018 13 H 1.088268 5.840047 2.492043 4.301192 5.389472 14 H 4.103751 4.084616 5.887185 5.441861 3.869017 15 S 5.339359 2.401953 6.138835 4.394546 1.823033 16 O 5.433614 3.571048 6.246323 4.708362 2.661690 17 O 4.904951 2.921946 6.200291 4.964460 2.631801 18 H 4.794781 1.773071 4.697486 2.419188 1.107715 19 H 4.136717 4.382715 5.847699 5.321050 3.725143 11 12 13 14 15 11 C 0.000000 12 H 2.651282 0.000000 13 H 4.634099 2.475796 0.000000 14 H 1.110986 2.628103 4.822694 0.000000 15 S 2.676504 5.047352 6.387249 3.548015 0.000000 16 O 3.083746 5.131645 6.414069 4.123226 1.463761 17 O 1.427614 4.053791 5.859037 1.985886 1.685942 18 H 4.034360 5.502904 5.860370 4.926808 2.418440 19 H 1.112152 2.786239 4.888524 1.814335 3.036742 16 17 18 19 16 O 0.000000 17 O 2.582411 0.000000 18 H 2.892438 3.615307 0.000000 19 H 2.933921 2.057252 4.561692 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 -2.950090 -0.863423 -0.134354 2 6 0 -1.711284 -1.443213 0.134773 3 6 0 -0.555484 -0.648997 0.260883 4 6 0 -0.660254 0.744425 0.109819 5 6 0 -1.913956 1.318727 -0.162879 6 6 0 -3.053337 0.524112 -0.282352 7 1 0 0.813105 -1.482826 1.673537 8 1 0 -3.835221 -1.490044 -0.231323 9 1 0 -1.637530 -2.523865 0.245755 10 6 0 0.731126 -1.330476 0.577584 11 6 0 0.511289 1.686285 0.187172 12 1 0 -1.998534 2.398378 -0.285070 13 1 0 -4.018192 0.981511 -0.492510 14 1 0 0.334959 2.502994 0.919418 15 16 0 2.197463 -0.387408 0.044737 16 8 0 2.189013 -0.342786 -1.418319 17 8 0 1.723333 1.105431 0.668462 18 1 0 0.771394 -2.339146 0.121520 19 1 0 0.723779 2.125722 -0.812141 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1354528 0.7400625 0.6183822 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 343.2002228323 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007566 0.002464 -0.000032 Ang= -0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.779991768196E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-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 0.000268968 -0.000366062 0.000058815 2 6 -0.000410501 -0.000083264 -0.000030990 3 6 0.000053303 0.000316329 -0.000019462 4 6 0.000341155 -0.000300965 0.000168901 5 6 -0.000439864 -0.000041175 -0.000054489 6 6 0.000142987 0.000450645 -0.000036873 7 1 0.000022836 -0.000029376 0.000019564 8 1 -0.000030975 0.000045147 -0.000000549 9 1 0.000048615 0.000014294 0.000018225 10 6 0.000013885 0.000062837 0.000074431 11 6 0.000317138 -0.000152488 -0.000342150 12 1 0.000045046 0.000019660 -0.000009947 13 1 -0.000019876 -0.000049644 -0.000006375 14 1 0.000046399 0.000037151 0.000061863 15 16 -0.000017411 0.000036247 -0.000410018 16 8 0.000046990 -0.000087865 0.000094553 17 8 -0.000401427 0.000144640 0.000371716 18 1 0.000026964 0.000002282 -0.000036342 19 1 -0.000054233 -0.000018396 0.000079127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450645 RMS 0.000184461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312166 RMS 0.000078361 Search for a local minimum. Step number 28 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 23 25 26 27 28 DE= -9.76D-05 DEPred=-6.90D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 1.2611D+00 1.1594D+00 Trust test= 1.41D+00 RLast= 3.86D-01 DXMaxT set to 1.16D+00 ITU= 1 -1 1 1 1 1 1 -1 0 0 1 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00030 0.00321 0.01433 0.01594 0.01694 Eigenvalues --- 0.02107 0.02128 0.02140 0.02143 0.02146 Eigenvalues --- 0.02157 0.04694 0.05043 0.05484 0.06448 Eigenvalues --- 0.06874 0.09829 0.10221 0.11881 0.12352 Eigenvalues --- 0.13586 0.15845 0.16002 0.16003 0.16111 Eigenvalues --- 0.17871 0.20243 0.21414 0.22003 0.22595 Eigenvalues --- 0.24100 0.24900 0.27536 0.33167 0.33870 Eigenvalues --- 0.34077 0.34316 0.35100 0.35155 0.35204 Eigenvalues --- 0.35249 0.35438 0.35898 0.38291 0.39668 Eigenvalues --- 0.42641 0.45256 0.46433 0.50172 0.57093 Eigenvalues --- 0.75015 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.82436167D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11466 0.03805 0.32413 -0.85857 0.38173 Iteration 1 RMS(Cart)= 0.01712558 RMS(Int)= 0.00020069 Iteration 2 RMS(Cart)= 0.00022885 RMS(Int)= 0.00008688 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63427 -0.00019 -0.00039 -0.00036 -0.00077 2.63350 R2 2.64414 0.00028 0.00066 0.00025 0.00088 2.64503 R3 2.05756 -0.00001 -0.00005 0.00001 -0.00004 2.05752 R4 2.66080 0.00021 0.00050 0.00040 0.00090 2.66170 R5 2.05760 0.00000 -0.00002 0.00001 -0.00001 2.05759 R6 2.65601 -0.00023 -0.00050 -0.00043 -0.00091 2.65510 R7 2.81568 0.00003 0.00094 -0.00018 0.00065 2.81633 R8 2.65636 0.00025 0.00061 0.00014 0.00077 2.65714 R9 2.84440 -0.00004 -0.00020 0.00001 -0.00009 2.84431 R10 2.63471 -0.00022 -0.00046 -0.00037 -0.00084 2.63387 R11 2.05948 0.00001 0.00004 -0.00002 0.00002 2.05950 R12 2.05653 0.00000 0.00001 0.00000 0.00001 2.05654 R13 2.09670 0.00002 -0.00006 0.00009 0.00003 2.09673 R14 3.44503 0.00000 -0.00030 0.00005 -0.00036 3.44468 R15 2.09328 0.00001 0.00049 0.00013 0.00062 2.09390 R16 2.09946 0.00006 0.00018 0.00001 0.00019 2.09965 R17 2.69780 -0.00031 -0.00106 -0.00011 -0.00107 2.69673 R18 2.10166 -0.00008 0.00016 -0.00029 -0.00013 2.10154 R19 2.76611 -0.00009 0.00041 -0.00007 0.00034 2.76645 R20 3.18597 0.00012 -0.00020 0.00163 0.00146 3.18742 A1 2.09259 0.00001 0.00008 -0.00002 0.00005 2.09264 A2 2.09469 0.00005 0.00023 0.00034 0.00058 2.09528 A3 2.09589 -0.00006 -0.00031 -0.00033 -0.00063 2.09526 A4 2.10850 -0.00002 0.00009 -0.00001 0.00010 2.10860 A5 2.08595 0.00006 0.00020 0.00026 0.00045 2.08640 A6 2.08873 -0.00004 -0.00029 -0.00025 -0.00055 2.08819 A7 2.08105 0.00002 -0.00029 -0.00004 -0.00032 2.08073 A8 2.05994 0.00005 -0.00130 -0.00036 -0.00174 2.05819 A9 2.14201 -0.00006 0.00157 0.00042 0.00206 2.14407 A10 2.08562 0.00002 0.00039 0.00005 0.00037 2.08599 A11 2.16135 0.00006 -0.00114 -0.00006 -0.00091 2.16044 A12 2.03588 -0.00008 0.00070 0.00001 0.00050 2.03638 A13 2.10904 -0.00003 -0.00020 0.00003 -0.00013 2.10891 A14 2.08944 -0.00004 -0.00014 -0.00038 -0.00054 2.08890 A15 2.08470 0.00006 0.00034 0.00036 0.00067 2.08537 A16 2.08956 0.00000 -0.00006 0.00000 -0.00007 2.08949 A17 2.09744 -0.00005 -0.00028 -0.00033 -0.00061 2.09683 A18 2.09618 0.00005 0.00034 0.00034 0.00068 2.09686 A19 1.91405 0.00003 -0.00030 -0.00010 -0.00041 1.91364 A20 1.97776 -0.00002 0.00401 0.00069 0.00468 1.98244 A21 1.93944 0.00002 -0.00184 -0.00030 -0.00213 1.93732 A22 1.87582 0.00001 -0.00001 -0.00021 -0.00024 1.87558 A23 1.85351 0.00000 -0.00020 0.00010 -0.00009 1.85341 A24 1.89808 -0.00004 -0.00186 -0.00022 -0.00206 1.89603 A25 1.95016 -0.00002 0.00203 -0.00040 0.00148 1.95165 A26 2.00814 0.00003 -0.00526 0.00005 -0.00471 2.00343 A27 1.92813 0.00001 0.00021 0.00007 0.00021 1.92834 A28 1.78406 -0.00008 -0.00022 -0.00006 -0.00042 1.78364 A29 1.90931 0.00000 -0.00077 0.00007 -0.00068 1.90863 A30 1.87704 0.00005 0.00413 0.00028 0.00425 1.88129 A31 1.87892 0.00004 -0.00106 0.00022 -0.00079 1.87813 A32 1.69484 -0.00007 0.00037 0.00031 0.00082 1.69566 A33 1.91895 0.00011 0.00023 -0.00104 -0.00084 1.91811 A34 2.06497 -0.00009 -0.00547 -0.00126 -0.00633 2.05864 D1 0.00016 0.00000 -0.00042 -0.00008 -0.00050 -0.00034 D2 -3.13835 0.00000 -0.00040 -0.00020 -0.00061 -3.13896 D3 3.13939 0.00000 -0.00041 0.00016 -0.00025 3.13914 D4 0.00087 0.00000 -0.00039 0.00004 -0.00036 0.00052 D5 0.00288 0.00000 -0.00007 -0.00008 -0.00014 0.00273 D6 -3.14159 -0.00001 0.00007 -0.00018 -0.00011 3.14148 D7 -3.13635 0.00000 -0.00008 -0.00032 -0.00040 -3.13675 D8 0.00237 -0.00001 0.00006 -0.00043 -0.00036 0.00200 D9 -0.00196 0.00001 0.00052 0.00039 0.00090 -0.00106 D10 3.11939 0.00002 0.00008 0.00102 0.00108 3.12046 D11 3.13655 0.00001 0.00050 0.00051 0.00101 3.13756 D12 -0.02529 0.00002 0.00006 0.00114 0.00118 -0.02410 D13 0.00072 -0.00001 -0.00013 -0.00054 -0.00066 0.00006 D14 -3.11222 -0.00001 0.00158 -0.00053 0.00106 -3.11116 D15 -3.11963 -0.00003 0.00039 -0.00119 -0.00079 -3.12042 D16 0.05061 -0.00003 0.00210 -0.00118 0.00093 0.05154 D17 -1.46658 -0.00001 0.02390 0.00307 0.02699 -1.43960 D18 2.72067 -0.00003 0.02152 0.00295 0.02447 2.74514 D19 0.57731 0.00002 0.02239 0.00295 0.02535 0.60266 D20 1.65401 0.00001 0.02340 0.00372 0.02713 1.68115 D21 -0.44192 -0.00002 0.02102 0.00359 0.02462 -0.41731 D22 -2.58528 0.00003 0.02189 0.00360 0.02549 -2.55978 D23 0.00232 0.00001 -0.00035 0.00039 0.00003 0.00235 D24 -3.13687 0.00001 -0.00040 0.00021 -0.00020 -3.13708 D25 3.11729 0.00001 -0.00198 0.00038 -0.00160 3.11570 D26 -0.02190 0.00001 -0.00203 0.00020 -0.00183 -0.02373 D27 -2.21534 0.00003 -0.02730 -0.00245 -0.02979 -2.24513 D28 -0.19126 -0.00007 -0.02967 -0.00278 -0.03244 -0.22369 D29 1.93791 0.00004 -0.02786 -0.00231 -0.03010 1.90781 D30 0.95415 0.00004 -0.02563 -0.00244 -0.02812 0.92604 D31 2.97823 -0.00006 -0.02800 -0.00277 -0.03076 2.94747 D32 -1.17579 0.00004 -0.02619 -0.00230 -0.02842 -1.20421 D33 -0.00414 0.00000 0.00045 -0.00008 0.00038 -0.00376 D34 3.14033 0.00000 0.00032 0.00003 0.00035 3.14068 D35 3.13507 0.00000 0.00051 0.00010 0.00061 3.13568 D36 -0.00365 0.00000 0.00037 0.00021 0.00058 -0.00307 D37 -1.15755 -0.00004 -0.01702 -0.00156 -0.01859 -1.17614 D38 0.82528 0.00007 -0.01690 -0.00250 -0.01938 0.80590 D39 3.00807 -0.00007 -0.01913 -0.00173 -0.02087 2.98721 D40 -1.29228 0.00003 -0.01901 -0.00266 -0.02166 -1.31394 D41 1.00851 -0.00006 -0.01796 -0.00163 -0.01960 0.98891 D42 2.99135 0.00005 -0.01784 -0.00257 -0.02040 2.97095 D43 0.80095 0.00013 0.03104 0.00300 0.03414 0.83508 D44 2.91805 0.00006 0.03055 0.00250 0.03315 2.95120 D45 -1.35556 0.00005 0.03120 0.00266 0.03385 -1.32171 D46 -1.05280 -0.00012 -0.00861 -0.00035 -0.00911 -1.06191 D47 0.89741 -0.00008 -0.00954 -0.00026 -0.00985 0.88756 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.062314 0.001800 NO RMS Displacement 0.017123 0.001200 NO Predicted change in Energy=-9.675430D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.305145 -1.280822 0.513004 2 6 0 -1.998222 -1.727699 0.698317 3 6 0 -0.913897 -0.830614 0.640243 4 6 0 -1.161782 0.529658 0.390669 5 6 0 -2.484021 0.970018 0.203933 6 6 0 -3.550566 0.074889 0.266138 7 1 0 0.643931 -1.447291 1.965700 8 1 0 -4.133898 -1.985514 0.558222 9 1 0 -1.813769 -2.783977 0.887548 10 6 0 0.454177 -1.373160 0.875022 11 6 0 -0.079942 1.569110 0.269741 12 1 0 -2.679055 2.023834 0.005981 13 1 0 -4.569607 0.428096 0.120746 14 1 0 -0.273019 2.444472 0.926229 15 16 0 1.778857 -0.346685 0.157855 16 8 0 1.656910 -0.420790 -1.299114 17 8 0 1.210232 1.143495 0.706514 18 1 0 0.547444 -2.402073 0.474517 19 1 0 0.014118 1.912198 -0.783907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393589 0.000000 3 C 2.436585 1.408509 0.000000 4 C 2.808347 2.426920 1.405017 0.000000 5 C 2.415792 2.785336 2.428566 1.406095 0.000000 6 C 1.399688 2.417825 2.812812 2.434874 1.393787 7 H 4.211086 2.943783 2.136341 3.106389 4.327966 8 H 1.088792 2.155739 3.421832 3.897133 3.403349 9 H 2.150340 1.088831 2.164846 3.413525 3.874151 10 C 3.777841 2.484186 1.490336 2.542958 3.817571 11 C 4.310826 3.838284 2.567377 1.505145 2.478475 12 H 3.401443 3.875161 3.415545 2.163947 1.089841 13 H 2.161742 3.404858 3.901082 3.420006 2.156447 14 H 4.821033 4.520540 3.349433 2.177897 2.753953 15 S 5.181296 4.057786 2.778095 3.077261 4.461834 16 O 5.352142 4.365517 3.246246 3.421074 4.619612 17 O 5.128683 4.305578 2.900590 2.470426 3.732317 18 H 4.012621 2.642968 2.152316 3.394632 4.542465 19 H 4.784858 4.415354 3.226830 2.161894 2.846793 6 7 8 9 10 6 C 0.000000 7 H 4.774866 0.000000 8 H 2.161215 5.009824 0.000000 9 H 3.402312 2.998237 2.475682 0.000000 10 C 4.301807 1.109541 4.639587 2.670980 0.000000 11 C 3.778616 3.535384 5.399364 4.726225 3.051000 12 H 2.150721 5.189552 4.300746 4.963963 4.702334 13 H 1.088273 5.839684 2.491333 4.301167 5.389977 14 H 4.097921 4.131237 5.887835 5.450879 3.886612 15 S 5.347167 2.401603 6.148718 4.402250 1.822844 16 O 5.460176 3.569152 6.279452 4.734105 2.660910 17 O 4.899086 2.935715 6.194547 4.960079 2.633167 18 H 4.792958 1.773286 4.700584 2.427297 1.108045 19 H 4.145511 4.386704 5.848034 5.309330 3.706653 11 12 13 14 15 11 C 0.000000 12 H 2.651742 0.000000 13 H 4.634782 2.476638 0.000000 14 H 1.111087 2.610135 4.814067 0.000000 15 S 2.671689 5.051278 6.395675 3.548401 0.000000 16 O 3.072078 5.145878 6.442525 4.109320 1.463940 17 O 1.427048 4.048740 5.853328 1.985157 1.686712 18 H 4.025647 5.497133 5.858260 4.936213 2.416873 19 H 1.112085 2.808837 4.902192 1.813926 3.017246 16 17 18 19 16 O 0.000000 17 O 2.582451 0.000000 18 H 2.881348 3.614438 0.000000 19 H 2.899490 2.059841 4.525594 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 -2.955517 -0.861697 -0.131209 2 6 0 -1.716247 -1.443708 0.128719 3 6 0 -0.558058 -0.651286 0.249403 4 6 0 -0.662204 0.742222 0.103248 5 6 0 -1.917085 1.319329 -0.160050 6 6 0 -3.057876 0.526831 -0.274872 7 1 0 0.804553 -1.519317 1.647176 8 1 0 -3.842449 -1.486313 -0.224352 9 1 0 -1.642897 -2.524659 0.236963 10 6 0 0.728781 -1.338058 0.555166 11 6 0 0.511913 1.681297 0.174296 12 1 0 -2.000290 2.399556 -0.278113 13 1 0 -4.023668 0.985440 -0.478002 14 1 0 0.332226 2.513945 0.887685 15 16 0 2.200494 -0.385697 0.055336 16 8 0 2.214753 -0.327753 -1.407387 17 8 0 1.711977 1.101261 0.684069 18 1 0 0.771381 -2.334698 0.072820 19 1 0 0.737160 2.099549 -0.831220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1449179 0.7378648 0.6164242 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 343.1481264066 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001940 0.001031 -0.000181 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.780072576137E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-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 0.000123157 -0.000144024 0.000031671 2 6 -0.000206436 -0.000052829 0.000007337 3 6 0.000118962 0.000135718 -0.000003068 4 6 0.000037530 -0.000112963 0.000019649 5 6 -0.000178842 -0.000003560 -0.000009243 6 6 0.000042445 0.000171071 -0.000022650 7 1 0.000013434 0.000009572 0.000009824 8 1 -0.000016644 0.000015734 0.000001998 9 1 0.000021301 0.000002450 0.000006123 10 6 -0.000052504 -0.000090951 -0.000022997 11 6 0.000005044 0.000081280 -0.000115859 12 1 0.000019818 0.000002402 -0.000013405 13 1 -0.000004384 -0.000021266 -0.000001722 14 1 -0.000006138 -0.000002087 0.000024552 15 16 0.000106821 -0.000066475 -0.000115407 16 8 -0.000018757 0.000018560 0.000067678 17 8 -0.000010053 0.000096346 0.000082388 18 1 -0.000004030 -0.000009314 0.000001478 19 1 0.000009274 -0.000029666 0.000051652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206436 RMS 0.000070364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124894 RMS 0.000031608 Search for a local minimum. Step number 29 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 25 26 27 28 29 DE= -8.08D-06 DEPred=-9.68D-06 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.9499D+00 3.7373D-01 Trust test= 8.35D-01 RLast= 1.25D-01 DXMaxT set to 1.16D+00 ITU= 1 1 -1 1 1 1 1 1 -1 0 0 1 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00045 0.00332 0.01441 0.01596 0.01701 Eigenvalues --- 0.02107 0.02127 0.02140 0.02143 0.02146 Eigenvalues --- 0.02158 0.04713 0.05116 0.05582 0.06447 Eigenvalues --- 0.06948 0.09854 0.10250 0.11850 0.12335 Eigenvalues --- 0.13533 0.15726 0.16002 0.16004 0.16079 Eigenvalues --- 0.17921 0.20330 0.21430 0.22003 0.22600 Eigenvalues --- 0.24243 0.24899 0.26885 0.33190 0.33812 Eigenvalues --- 0.34140 0.34399 0.35036 0.35114 0.35210 Eigenvalues --- 0.35246 0.35404 0.35955 0.38791 0.39066 Eigenvalues --- 0.42647 0.45289 0.46460 0.50446 0.58347 Eigenvalues --- 0.74976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.19062930D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55529 -0.75948 0.11819 0.03993 0.04607 Iteration 1 RMS(Cart)= 0.00249946 RMS(Int)= 0.00009185 Iteration 2 RMS(Cart)= 0.00000432 RMS(Int)= 0.00009179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63350 -0.00008 -0.00032 -0.00009 -0.00043 2.63307 R2 2.64503 0.00011 0.00027 0.00022 0.00045 2.64548 R3 2.05752 0.00000 -0.00001 0.00003 0.00001 2.05753 R4 2.66170 0.00012 0.00026 0.00023 0.00051 2.66221 R5 2.05759 0.00000 -0.00002 0.00001 0.00000 2.05759 R6 2.65510 -0.00002 -0.00007 -0.00026 -0.00027 2.65483 R7 2.81633 0.00002 0.00007 -0.00002 0.00000 2.81633 R8 2.65714 0.00011 0.00025 0.00015 0.00043 2.65756 R9 2.84431 0.00006 0.00008 -0.00002 0.00013 2.84444 R10 2.63387 -0.00007 -0.00031 -0.00007 -0.00040 2.63347 R11 2.05950 0.00000 -0.00001 0.00001 0.00000 2.05950 R12 2.05654 0.00000 -0.00001 0.00001 0.00000 2.05654 R13 2.09673 0.00001 -0.00001 0.00002 0.00001 2.09674 R14 3.44468 0.00007 0.00031 -0.00002 0.00023 3.44491 R15 2.09390 0.00001 0.00008 -0.00002 0.00005 2.09395 R16 2.09965 0.00001 0.00004 -0.00001 0.00003 2.09968 R17 2.69673 0.00004 -0.00006 0.00015 0.00016 2.69689 R18 2.10154 -0.00006 -0.00015 -0.00008 -0.00023 2.10131 R19 2.76645 -0.00007 -0.00002 -0.00006 -0.00008 2.76637 R20 3.18742 0.00012 0.00039 0.00013 0.00051 3.18793 A1 2.09264 0.00001 0.00007 -0.00001 0.00005 2.09269 A2 2.09528 0.00002 0.00019 0.00013 0.00033 2.09561 A3 2.09526 -0.00003 -0.00026 -0.00012 -0.00037 2.09489 A4 2.10860 0.00000 -0.00005 0.00004 0.00003 2.10862 A5 2.08640 0.00002 0.00023 0.00011 0.00032 2.08672 A6 2.08819 -0.00002 -0.00018 -0.00015 -0.00035 2.08784 A7 2.08073 -0.00002 -0.00003 -0.00008 -0.00012 2.08061 A8 2.05819 -0.00002 -0.00017 -0.00017 -0.00052 2.05767 A9 2.14407 0.00004 0.00021 0.00024 0.00065 2.14472 A10 2.08599 0.00001 0.00005 0.00012 0.00010 2.08609 A11 2.16044 0.00000 -0.00037 -0.00001 -0.00005 2.16039 A12 2.03638 -0.00001 0.00032 -0.00011 -0.00004 2.03634 A13 2.10891 -0.00001 -0.00008 -0.00003 -0.00004 2.10887 A14 2.08890 -0.00001 -0.00017 -0.00011 -0.00031 2.08859 A15 2.08537 0.00003 0.00025 0.00013 0.00035 2.08572 A16 2.08949 0.00001 0.00004 -0.00004 0.00000 2.08949 A17 2.09683 -0.00002 -0.00026 -0.00009 -0.00035 2.09648 A18 2.09686 0.00002 0.00022 0.00013 0.00035 2.09721 A19 1.91364 0.00002 0.00014 0.00000 0.00011 1.91376 A20 1.98244 -0.00002 0.00034 0.00018 0.00067 1.98311 A21 1.93732 0.00000 -0.00026 -0.00004 -0.00034 1.93697 A22 1.87558 -0.00002 -0.00006 -0.00018 -0.00025 1.87533 A23 1.85341 0.00000 0.00002 0.00001 0.00005 1.85347 A24 1.89603 0.00002 -0.00020 0.00001 -0.00027 1.89576 A25 1.95165 -0.00002 0.00012 -0.00008 -0.00008 1.95157 A26 2.00343 0.00000 -0.00074 -0.00020 -0.00049 2.00294 A27 1.92834 0.00001 0.00026 0.00005 0.00022 1.92855 A28 1.78364 0.00000 0.00007 0.00004 -0.00004 1.78360 A29 1.90863 0.00001 -0.00011 0.00019 0.00011 1.90874 A30 1.88129 0.00000 0.00041 0.00002 0.00029 1.88158 A31 1.87813 -0.00001 -0.00015 -0.00008 -0.00019 1.87794 A32 1.69566 0.00000 0.00020 0.00006 0.00050 1.69616 A33 1.91811 -0.00002 0.00014 -0.00051 -0.00042 1.91769 A34 2.05864 -0.00003 -0.00079 -0.00005 -0.00046 2.05818 D1 -0.00034 0.00000 -0.00006 0.00014 0.00008 -0.00026 D2 -3.13896 0.00001 -0.00007 0.00021 0.00014 -3.13882 D3 3.13914 0.00000 0.00008 -0.00017 -0.00009 3.13906 D4 0.00052 0.00000 0.00007 -0.00010 -0.00003 0.00049 D5 0.00273 -0.00001 0.00009 -0.00063 -0.00054 0.00219 D6 3.14148 -0.00001 -0.00005 -0.00029 -0.00033 3.14115 D7 -3.13675 0.00000 -0.00006 -0.00032 -0.00038 -3.13712 D8 0.00200 0.00000 -0.00020 0.00002 -0.00017 0.00183 D9 -0.00106 0.00001 -0.00001 0.00063 0.00063 -0.00043 D10 3.12046 0.00001 0.00086 -0.00002 0.00085 3.12132 D11 3.13756 0.00001 0.00000 0.00057 0.00057 3.13813 D12 -0.02410 0.00001 0.00088 -0.00009 0.00079 -0.02331 D13 0.00006 -0.00001 0.00006 -0.00092 -0.00087 -0.00081 D14 -3.11116 -0.00002 -0.00022 -0.00110 -0.00135 -3.11251 D15 -3.12042 -0.00002 -0.00085 -0.00022 -0.00109 -3.12151 D16 0.05154 -0.00002 -0.00114 -0.00041 -0.00157 0.04998 D17 -1.43960 -0.00001 0.00290 0.00175 0.00465 -1.43495 D18 2.74514 0.00002 0.00264 0.00186 0.00445 2.74959 D19 0.60266 0.00000 0.00287 0.00175 0.00458 0.60724 D20 1.68115 0.00000 0.00381 0.00106 0.00487 1.68602 D21 -0.41731 0.00002 0.00355 0.00117 0.00467 -0.41264 D22 -2.55978 0.00001 0.00377 0.00106 0.00480 -2.55499 D23 0.00235 0.00001 -0.00003 0.00045 0.00042 0.00277 D24 -3.13708 0.00001 -0.00013 0.00058 0.00045 -3.13663 D25 3.11570 0.00001 0.00022 0.00062 0.00086 3.11656 D26 -0.02373 0.00001 0.00012 0.00076 0.00089 -0.02284 D27 -2.24513 0.00001 -0.00164 -0.00049 -0.00218 -2.24731 D28 -0.22369 -0.00001 -0.00196 -0.00062 -0.00261 -0.22631 D29 1.90781 -0.00001 -0.00177 -0.00071 -0.00242 1.90539 D30 0.92604 0.00000 -0.00192 -0.00067 -0.00264 0.92339 D31 2.94747 -0.00001 -0.00223 -0.00081 -0.00308 2.94440 D32 -1.20421 -0.00001 -0.00204 -0.00089 -0.00289 -1.20709 D33 -0.00376 0.00000 -0.00004 0.00033 0.00029 -0.00347 D34 3.14068 0.00000 0.00010 -0.00001 0.00009 3.14077 D35 3.13568 0.00000 0.00006 0.00020 0.00026 3.13594 D36 -0.00307 0.00000 0.00020 -0.00014 0.00006 -0.00302 D37 -1.17614 0.00001 -0.00294 -0.00041 -0.00336 -1.17949 D38 0.80590 -0.00001 -0.00274 -0.00095 -0.00366 0.80224 D39 2.98721 0.00002 -0.00330 -0.00040 -0.00375 2.98346 D40 -1.31394 0.00000 -0.00311 -0.00094 -0.00405 -1.31799 D41 0.98891 0.00002 -0.00320 -0.00033 -0.00354 0.98537 D42 2.97095 -0.00001 -0.00300 -0.00087 -0.00385 2.96710 D43 0.83508 0.00001 0.00214 0.00075 0.00298 0.83806 D44 2.95120 -0.00001 0.00195 0.00057 0.00259 2.95379 D45 -1.32171 0.00000 0.00203 0.00081 0.00281 -1.31890 D46 -1.06191 -0.00001 0.00016 0.00000 -0.00001 -1.06192 D47 0.88756 -0.00002 0.00014 -0.00019 -0.00011 0.88745 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.011125 0.001800 NO RMS Displacement 0.002499 0.001200 NO Predicted change in Energy=-3.532683D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.305440 -1.280606 0.514786 2 6 0 -1.998679 -1.727452 0.699600 3 6 0 -0.914005 -0.830471 0.639858 4 6 0 -1.162003 0.529559 0.389870 5 6 0 -2.484485 0.969982 0.203288 6 6 0 -3.550895 0.075104 0.266592 7 1 0 0.643201 -1.452481 1.963693 8 1 0 -4.134511 -1.984859 0.561152 9 1 0 -1.813930 -2.783516 0.889726 10 6 0 0.453931 -1.373969 0.873229 11 6 0 -0.080181 1.569118 0.268850 12 1 0 -2.679154 2.023727 0.004602 13 1 0 -4.570097 0.427891 0.121305 14 1 0 -0.274681 2.445616 0.923428 15 16 0 1.779919 -0.345560 0.160952 16 8 0 1.661765 -0.418011 -1.296372 17 8 0 1.209056 1.144182 0.709304 18 1 0 0.547020 -2.401324 0.468630 19 1 0 0.015916 1.910215 -0.785136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393360 0.000000 3 C 2.436641 1.408780 0.000000 4 C 2.808313 2.426945 1.404877 0.000000 5 C 2.415811 2.785406 2.428709 1.406322 0.000000 6 C 1.399928 2.417867 2.812931 2.434857 1.393573 7 H 4.209589 2.941610 2.136429 3.108724 4.330101 8 H 1.088799 2.155738 3.422056 3.897107 3.403196 9 H 2.150330 1.088830 2.164875 3.413405 3.874221 10 C 3.777574 2.484027 1.490336 2.543285 3.818011 11 C 4.310881 3.838431 2.567282 1.505213 2.478697 12 H 3.401637 3.875231 3.415515 2.163958 1.089840 13 H 2.161746 3.404721 3.901202 3.420171 2.156470 14 H 4.820499 4.520704 3.349909 2.177911 2.753058 15 S 5.182700 4.059257 2.778798 3.077848 4.462912 16 O 5.357003 4.370056 3.248646 3.422714 4.622433 17 O 5.128167 4.305338 2.900253 2.470166 3.732109 18 H 4.012428 2.643488 2.152090 3.393677 4.541600 19 H 4.785659 4.415388 3.225945 2.162023 2.848336 6 7 8 9 10 6 C 0.000000 7 H 4.775365 0.000000 8 H 2.161209 5.007702 0.000000 9 H 3.402507 2.993752 2.476067 0.000000 10 C 4.301912 1.109549 4.639437 2.670260 0.000000 11 C 3.778616 3.539186 5.399424 4.726182 3.051607 12 H 2.150744 5.192312 4.300764 4.964035 4.702666 13 H 1.088274 5.840263 2.490897 4.301170 5.390079 14 H 4.096869 4.137611 5.887159 5.451078 3.888781 15 S 5.348430 2.401516 6.150443 4.403464 1.822967 16 O 5.464233 3.568700 6.285080 4.738681 2.660806 17 O 4.898577 2.938765 6.194074 4.959618 2.634040 18 H 4.792329 1.773349 4.700929 2.428472 1.108073 19 H 4.146794 4.388311 5.848943 5.308918 3.705117 11 12 13 14 15 11 C 0.000000 12 H 2.651633 0.000000 13 H 4.635031 2.477090 0.000000 14 H 1.111104 2.608394 4.813026 0.000000 15 S 2.671630 5.051861 6.397070 3.548721 0.000000 16 O 3.071314 5.147640 6.446818 4.108246 1.463899 17 O 1.427131 4.048256 5.852984 1.985209 1.686982 18 H 4.024637 5.495871 5.857472 4.937090 2.416790 19 H 1.111965 2.810689 4.904124 1.813916 3.015843 16 17 18 19 16 O 0.000000 17 O 2.582271 0.000000 18 H 2.879483 3.614807 0.000000 19 H 2.896690 2.060034 4.521434 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 -2.956396 -0.861475 -0.130303 2 6 0 -1.717248 -1.443740 0.128412 3 6 0 -0.558429 -0.651552 0.247732 4 6 0 -0.662521 0.741877 0.102126 5 6 0 -1.917640 1.319402 -0.160330 6 6 0 -3.058514 0.527277 -0.274299 7 1 0 0.803489 -1.525827 1.642419 8 1 0 -3.843821 -1.485540 -0.222514 9 1 0 -1.643790 -2.524666 0.236823 10 6 0 0.728313 -1.339517 0.551211 11 6 0 0.511736 1.680864 0.173456 12 1 0 -2.000306 2.399677 -0.278325 13 1 0 -4.024502 0.985744 -0.476825 14 1 0 0.331205 2.514460 0.885550 15 16 0 2.201019 -0.385614 0.056826 16 8 0 2.218868 -0.325344 -1.405722 17 8 0 1.710622 1.100774 0.686166 18 1 0 0.771020 -2.333926 0.064228 19 1 0 0.738675 2.097644 -0.832159 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1460293 0.7374695 0.6160614 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 343.1292443042 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000333 0.000158 -0.000024 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.780078567818E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-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 0.000031915 -0.000038465 -0.000006709 2 6 -0.000059097 -0.000011653 0.000003584 3 6 0.000023395 0.000094802 -0.000005719 4 6 0.000018124 -0.000077768 0.000022256 5 6 -0.000031955 0.000004098 -0.000003792 6 6 0.000006913 0.000044262 0.000008390 7 1 -0.000000051 0.000009091 0.000003982 8 1 -0.000002466 0.000003356 0.000007720 9 1 0.000002105 -0.000002284 0.000002986 10 6 0.000002748 -0.000030249 -0.000019354 11 6 0.000019237 0.000006176 -0.000052920 12 1 0.000002199 -0.000001471 -0.000009503 13 1 0.000004067 -0.000003703 -0.000004564 14 1 0.000002701 -0.000007325 0.000012753 15 16 0.000024587 0.000009393 -0.000027821 16 8 -0.000020346 0.000012315 0.000013970 17 8 -0.000032940 0.000022169 0.000040056 18 1 -0.000002108 -0.000014061 0.000001760 19 1 0.000010971 -0.000018682 0.000012925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094802 RMS 0.000025504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057838 RMS 0.000012646 Search for a local minimum. Step number 30 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 25 26 27 28 29 30 DE= -5.99D-07 DEPred=-3.53D-07 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.72D-02 DXMaxT set to 1.16D+00 ITU= 0 1 1 -1 1 1 1 1 1 -1 0 0 1 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00044 0.00326 0.01253 0.01568 0.01702 Eigenvalues --- 0.02110 0.02113 0.02140 0.02142 0.02147 Eigenvalues --- 0.02161 0.04445 0.05106 0.05677 0.06437 Eigenvalues --- 0.06830 0.09559 0.09865 0.11594 0.12232 Eigenvalues --- 0.12909 0.15902 0.16001 0.16003 0.16165 Eigenvalues --- 0.17570 0.20031 0.21435 0.22003 0.22613 Eigenvalues --- 0.23759 0.24661 0.26764 0.32780 0.33408 Eigenvalues --- 0.33972 0.34198 0.34990 0.35111 0.35214 Eigenvalues --- 0.35238 0.35371 0.36030 0.37880 0.39711 Eigenvalues --- 0.42601 0.45350 0.46278 0.49512 0.55706 Eigenvalues --- 0.74935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-6.51058693D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53142 -0.35560 -0.27233 0.03356 0.06295 Iteration 1 RMS(Cart)= 0.00377691 RMS(Int)= 0.00001627 Iteration 2 RMS(Cart)= 0.00001106 RMS(Int)= 0.00001368 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63307 -0.00003 -0.00023 0.00000 -0.00023 2.63284 R2 2.64548 0.00003 0.00026 -0.00005 0.00021 2.64569 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66221 0.00004 0.00029 0.00001 0.00030 2.66251 R5 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R6 2.65483 -0.00006 -0.00013 -0.00015 -0.00027 2.65456 R7 2.81633 0.00001 0.00014 -0.00001 0.00011 2.81643 R8 2.65756 0.00002 0.00021 -0.00005 0.00016 2.65773 R9 2.84444 0.00000 0.00014 -0.00006 0.00009 2.84453 R10 2.63347 -0.00002 -0.00021 0.00001 -0.00021 2.63326 R11 2.05950 0.00000 -0.00001 -0.00001 -0.00001 2.05949 R12 2.05654 0.00000 -0.00001 -0.00001 -0.00002 2.05652 R13 2.09674 0.00000 0.00009 -0.00003 0.00005 2.09680 R14 3.44491 0.00002 0.00015 -0.00014 0.00000 3.44490 R15 2.09395 0.00001 0.00008 0.00002 0.00009 2.09405 R16 2.09968 0.00000 -0.00001 -0.00003 -0.00004 2.09964 R17 2.69689 -0.00003 0.00002 -0.00002 0.00001 2.69690 R18 2.10131 -0.00002 -0.00015 0.00004 -0.00011 2.10120 R19 2.76637 -0.00001 0.00003 0.00003 0.00006 2.76643 R20 3.18793 0.00000 0.00067 -0.00007 0.00061 3.18854 A1 2.09269 0.00000 0.00005 -0.00003 0.00002 2.09271 A2 2.09561 0.00000 0.00014 0.00000 0.00014 2.09575 A3 2.09489 0.00000 -0.00020 0.00003 -0.00016 2.09472 A4 2.10862 0.00000 0.00001 0.00002 0.00003 2.10866 A5 2.08672 0.00000 0.00015 -0.00004 0.00011 2.08683 A6 2.08784 0.00000 -0.00016 0.00002 -0.00015 2.08769 A7 2.08061 -0.00001 -0.00012 -0.00001 -0.00013 2.08048 A8 2.05767 0.00000 -0.00035 -0.00009 -0.00045 2.05722 A9 2.14472 0.00001 0.00047 0.00010 0.00059 2.14531 A10 2.08609 0.00001 0.00014 0.00002 0.00015 2.08623 A11 2.16039 0.00001 -0.00033 0.00001 -0.00027 2.16013 A12 2.03634 -0.00002 0.00018 -0.00003 0.00012 2.03646 A13 2.10887 0.00000 -0.00008 0.00002 -0.00005 2.10882 A14 2.08859 0.00000 -0.00012 0.00001 -0.00012 2.08847 A15 2.08572 0.00000 0.00020 -0.00003 0.00017 2.08589 A16 2.08949 0.00000 0.00000 -0.00002 -0.00002 2.08947 A17 2.09648 0.00000 -0.00017 0.00003 -0.00014 2.09635 A18 2.09721 0.00000 0.00017 -0.00001 0.00016 2.09737 A19 1.91376 0.00001 -0.00016 -0.00006 -0.00022 1.91353 A20 1.98311 -0.00002 0.00076 0.00008 0.00085 1.98396 A21 1.93697 0.00000 -0.00028 -0.00005 -0.00033 1.93664 A22 1.87533 -0.00001 -0.00030 0.00002 -0.00028 1.87505 A23 1.85347 0.00000 0.00001 0.00005 0.00006 1.85353 A24 1.89576 0.00002 -0.00009 -0.00004 -0.00013 1.89563 A25 1.95157 -0.00001 0.00023 -0.00002 0.00018 1.95175 A26 2.00294 0.00001 -0.00107 -0.00005 -0.00104 2.00189 A27 1.92855 0.00001 0.00009 0.00006 0.00014 1.92869 A28 1.78360 -0.00001 0.00001 -0.00002 -0.00003 1.78357 A29 1.90874 0.00001 0.00010 0.00008 0.00019 1.90893 A30 1.88158 -0.00001 0.00068 -0.00006 0.00060 1.88218 A31 1.87794 -0.00001 -0.00002 -0.00008 -0.00010 1.87785 A32 1.69616 0.00001 0.00002 0.00018 0.00024 1.69640 A33 1.91769 -0.00001 -0.00078 -0.00022 -0.00101 1.91669 A34 2.05818 -0.00003 -0.00170 -0.00011 -0.00175 2.05643 D1 -0.00026 0.00000 -0.00002 0.00000 -0.00001 -0.00027 D2 -3.13882 0.00000 0.00001 -0.00002 0.00000 -3.13883 D3 3.13906 0.00000 0.00001 0.00011 0.00012 3.13918 D4 0.00049 0.00000 0.00003 0.00009 0.00013 0.00062 D5 0.00219 0.00000 -0.00017 -0.00001 -0.00018 0.00201 D6 3.14115 0.00000 -0.00011 -0.00015 -0.00026 3.14089 D7 -3.13712 0.00000 -0.00019 -0.00012 -0.00031 -3.13744 D8 0.00183 -0.00001 -0.00013 -0.00026 -0.00039 0.00144 D9 -0.00043 0.00000 0.00025 0.00014 0.00039 -0.00004 D10 3.12132 0.00001 0.00026 0.00018 0.00044 3.12175 D11 3.13813 0.00000 0.00022 0.00016 0.00038 3.13851 D12 -0.02331 0.00001 0.00023 0.00020 0.00043 -0.02288 D13 -0.00081 -0.00001 -0.00029 -0.00027 -0.00056 -0.00137 D14 -3.11251 -0.00001 -0.00023 -0.00026 -0.00049 -3.11300 D15 -3.12151 -0.00001 -0.00030 -0.00031 -0.00061 -3.12211 D16 0.04998 -0.00001 -0.00023 -0.00030 -0.00053 0.04944 D17 -1.43495 0.00000 0.00506 0.00082 0.00587 -1.42907 D18 2.74959 0.00001 0.00504 0.00078 0.00582 2.75541 D19 0.60724 0.00000 0.00480 0.00081 0.00561 0.61285 D20 1.68602 0.00000 0.00506 0.00086 0.00592 1.69193 D21 -0.41264 0.00002 0.00505 0.00082 0.00586 -0.40677 D22 -2.55499 0.00001 0.00481 0.00085 0.00566 -2.54933 D23 0.00277 0.00001 0.00011 0.00027 0.00038 0.00315 D24 -3.13663 0.00001 0.00014 0.00026 0.00040 -3.13623 D25 3.11656 0.00001 0.00004 0.00026 0.00030 3.11686 D26 -0.02284 0.00001 0.00007 0.00026 0.00033 -0.02251 D27 -2.24731 0.00000 -0.00575 -0.00031 -0.00607 -2.25338 D28 -0.22631 -0.00001 -0.00629 -0.00038 -0.00667 -0.23298 D29 1.90539 -0.00001 -0.00611 -0.00044 -0.00654 1.89885 D30 0.92339 0.00000 -0.00569 -0.00030 -0.00600 0.91739 D31 2.94440 -0.00001 -0.00623 -0.00037 -0.00661 2.93779 D32 -1.20709 -0.00001 -0.00604 -0.00044 -0.00647 -1.21356 D33 -0.00347 0.00000 0.00013 -0.00013 0.00000 -0.00347 D34 3.14077 0.00000 0.00006 0.00001 0.00007 3.14084 D35 3.13594 0.00000 0.00010 -0.00012 -0.00002 3.13592 D36 -0.00302 0.00000 0.00003 0.00002 0.00005 -0.00296 D37 -1.17949 0.00001 -0.00272 -0.00044 -0.00316 -1.18266 D38 0.80224 0.00000 -0.00357 -0.00063 -0.00419 0.79805 D39 2.98346 0.00002 -0.00280 -0.00043 -0.00323 2.98023 D40 -1.31799 0.00001 -0.00364 -0.00062 -0.00425 -1.32225 D41 0.98537 0.00001 -0.00261 -0.00048 -0.00309 0.98228 D42 2.96710 0.00000 -0.00345 -0.00067 -0.00412 2.96299 D43 0.83806 0.00002 0.00701 0.00038 0.00741 0.84547 D44 2.95379 0.00000 0.00673 0.00032 0.00706 2.96084 D45 -1.31890 0.00001 0.00711 0.00038 0.00749 -1.31141 D46 -1.06192 -0.00001 -0.00221 0.00007 -0.00216 -1.06408 D47 0.88745 -0.00002 -0.00243 0.00000 -0.00245 0.88500 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.013912 0.001800 NO RMS Displacement 0.003777 0.001200 NO Predicted change in Energy=-4.088399D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.305922 -1.280282 0.516794 2 6 0 -1.999186 -1.727265 0.700529 3 6 0 -0.914226 -0.830494 0.639130 4 6 0 -1.162331 0.529352 0.389049 5 6 0 -2.484945 0.970006 0.203309 6 6 0 -3.551385 0.075434 0.268015 7 1 0 0.641707 -1.458955 1.961267 8 1 0 -4.135210 -1.984190 0.564523 9 1 0 -1.814354 -2.783235 0.891111 10 6 0 0.453656 -1.374938 0.870974 11 6 0 -0.080242 1.568576 0.266969 12 1 0 -2.679401 2.023699 0.004175 13 1 0 -4.570687 0.428151 0.123341 14 1 0 -0.276955 2.448101 0.916775 15 16 0 1.781153 -0.343659 0.165696 16 8 0 1.667499 -0.412256 -1.292202 17 8 0 1.206828 1.144822 0.714854 18 1 0 0.546902 -2.400307 0.461268 19 1 0 0.019847 1.904585 -0.788218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393238 0.000000 3 C 2.436695 1.408937 0.000000 4 C 2.808216 2.426863 1.404734 0.000000 5 C 2.415796 2.785401 2.428765 1.406408 0.000000 6 C 1.400039 2.417874 2.813013 2.434804 1.393463 7 H 4.207398 2.938668 2.136337 3.111236 4.332000 8 H 1.088800 2.155715 3.422180 3.897011 3.403105 9 H 2.150292 1.088833 2.164930 3.413273 3.874220 10 C 3.777410 2.483872 1.490393 2.543616 3.818365 11 C 4.310848 3.838344 2.567016 1.505260 2.478898 12 H 3.401704 3.875220 3.415469 2.163955 1.089833 13 H 2.161754 3.404641 3.901273 3.420195 2.156460 14 H 4.820317 4.521782 3.351475 2.178068 2.751185 15 S 5.184483 4.060957 2.779607 3.078332 4.463935 16 O 5.362914 4.375477 3.251195 3.423619 4.624931 17 O 5.126916 4.304372 2.899393 2.469386 3.731143 18 H 4.012704 2.644390 2.151939 3.392579 4.540666 19 H 4.786143 4.413977 3.223426 2.162121 2.851411 6 7 8 9 10 6 C 0.000000 7 H 4.775298 0.000000 8 H 2.161208 5.004568 0.000000 9 H 3.402574 2.988510 2.476187 0.000000 10 C 4.302033 1.109578 4.639266 2.669752 0.000000 11 C 3.778665 3.543699 5.399394 4.725987 3.051908 12 H 2.150745 5.195079 4.300761 4.964028 4.702990 13 H 1.088263 5.840222 2.490718 4.301144 5.390186 14 H 4.095403 4.147287 5.886885 5.452625 3.892494 15 S 5.349959 2.401311 6.152541 4.405159 1.822965 16 O 5.468900 3.568317 6.292045 4.744649 2.660733 17 O 4.897331 2.941524 6.192794 4.958653 2.634546 18 H 4.791930 1.773451 4.701701 2.430418 1.108122 19 H 4.149110 4.388596 5.849528 5.306608 3.700861 11 12 13 14 15 11 C 0.000000 12 H 2.651759 0.000000 13 H 4.635223 2.477284 0.000000 14 H 1.111084 2.604746 4.811015 0.000000 15 S 2.670522 5.052426 6.398699 3.548781 0.000000 16 O 3.067460 5.148787 6.451745 4.103916 1.463930 17 O 1.427137 4.047255 5.851768 1.985175 1.687305 18 H 4.022822 5.494524 5.856969 4.938956 2.416721 19 H 1.111908 2.815673 4.907524 1.813974 3.011104 16 17 18 19 16 O 0.000000 17 O 2.581663 0.000000 18 H 2.877975 3.614934 0.000000 19 H 2.887301 2.060435 4.513435 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 -2.957655 -0.860714 -0.129390 2 6 0 -1.718531 -1.443710 0.127124 3 6 0 -0.558949 -0.652147 0.245029 4 6 0 -0.662721 0.741292 0.100671 5 6 0 -1.917945 1.319686 -0.159821 6 6 0 -3.059292 0.528266 -0.272605 7 1 0 0.801632 -1.534364 1.635874 8 1 0 -3.845662 -1.484126 -0.220424 9 1 0 -1.645364 -2.524717 0.234945 10 6 0 0.727697 -1.341664 0.545662 11 6 0 0.512243 1.679523 0.171298 12 1 0 -2.000028 2.400068 -0.277185 13 1 0 -4.025372 0.987159 -0.473663 14 1 0 0.330862 2.516121 0.879614 15 16 0 2.201588 -0.385703 0.058852 16 8 0 2.223645 -0.320611 -1.403464 17 8 0 1.708391 1.099274 0.690199 18 1 0 0.770648 -2.333243 0.052851 19 1 0 0.742505 2.091848 -0.835334 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1481498 0.7370560 0.6157092 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 343.1239695408 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000603 0.000198 0.000013 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.780082424980E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-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 -0.000017216 0.000009094 -0.000004357 2 6 0.000022328 -0.000000624 0.000005583 3 6 -0.000017359 0.000004560 -0.000002402 4 6 0.000006330 -0.000000229 -0.000005279 5 6 0.000019205 0.000011312 0.000002446 6 6 -0.000012471 -0.000014556 0.000000715 7 1 -0.000000884 -0.000000471 -0.000000343 8 1 0.000002330 -0.000003518 0.000003129 9 1 -0.000003701 -0.000001876 0.000000100 10 6 0.000015806 -0.000008097 -0.000003450 11 6 -0.000001817 -0.000004678 0.000007020 12 1 -0.000004795 0.000000600 -0.000003249 13 1 0.000001414 0.000004953 -0.000001114 14 1 0.000001167 -0.000001888 0.000001552 15 16 0.000003741 0.000030349 0.000033575 16 8 -0.000011000 0.000000839 -0.000021551 17 8 -0.000002364 -0.000020661 -0.000005112 18 1 -0.000003498 -0.000004934 0.000000747 19 1 0.000002782 -0.000000175 -0.000008008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033575 RMS 0.000010198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024522 RMS 0.000005271 Search for a local minimum. Step number 31 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 25 26 27 28 29 30 31 DE= -3.86D-07 DEPred=-4.09D-07 R= 9.43D-01 Trust test= 9.43D-01 RLast= 2.67D-02 DXMaxT set to 1.16D+00 ITU= 0 0 1 1 -1 1 1 1 1 1 -1 0 0 1 -1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00043 0.00340 0.01177 0.01565 0.01707 Eigenvalues --- 0.02101 0.02113 0.02140 0.02142 0.02148 Eigenvalues --- 0.02162 0.04286 0.05005 0.05646 0.06351 Eigenvalues --- 0.06690 0.09482 0.09871 0.11540 0.12208 Eigenvalues --- 0.12861 0.15957 0.16001 0.16004 0.16287 Eigenvalues --- 0.17301 0.19737 0.21473 0.22004 0.22610 Eigenvalues --- 0.23716 0.24639 0.26936 0.32868 0.33498 Eigenvalues --- 0.33962 0.34254 0.35039 0.35110 0.35218 Eigenvalues --- 0.35246 0.35404 0.36080 0.37814 0.39831 Eigenvalues --- 0.42550 0.45225 0.46217 0.49448 0.55812 Eigenvalues --- 0.75232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-5.39143713D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.26505 -0.38742 0.13480 -0.01909 0.00666 Iteration 1 RMS(Cart)= 0.00075806 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63284 0.00002 -0.00002 0.00004 0.00002 2.63285 R2 2.64569 0.00000 0.00001 0.00001 0.00001 2.64570 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66251 0.00000 0.00002 -0.00001 0.00002 2.66252 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65456 0.00000 -0.00004 0.00003 -0.00001 2.65456 R7 2.81643 0.00001 0.00002 0.00003 0.00005 2.81649 R8 2.65773 0.00000 0.00000 0.00001 0.00001 2.65773 R9 2.84453 -0.00001 0.00001 -0.00002 0.00000 2.84452 R10 2.63326 0.00001 -0.00002 0.00004 0.00002 2.63328 R11 2.05949 0.00000 0.00000 0.00001 0.00000 2.05949 R12 2.05652 0.00000 -0.00001 0.00000 0.00000 2.05652 R13 2.09680 0.00000 0.00001 -0.00001 0.00000 2.09680 R14 3.44490 0.00000 -0.00001 0.00003 0.00001 3.44491 R15 2.09405 0.00000 0.00002 0.00000 0.00002 2.09407 R16 2.09964 0.00000 -0.00001 0.00000 -0.00001 2.09963 R17 2.69690 -0.00001 -0.00001 0.00002 0.00002 2.69692 R18 2.10120 0.00001 -0.00001 0.00002 0.00002 2.10122 R19 2.76643 0.00002 0.00002 0.00004 0.00006 2.76648 R20 3.18854 -0.00002 0.00007 -0.00009 -0.00002 3.18853 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09575 0.00000 0.00001 -0.00003 -0.00002 2.09573 A3 2.09472 0.00001 -0.00001 0.00003 0.00002 2.09474 A4 2.10866 0.00000 0.00000 0.00000 0.00001 2.10866 A5 2.08683 0.00000 0.00000 -0.00002 -0.00002 2.08681 A6 2.08769 0.00000 0.00000 0.00002 0.00001 2.08771 A7 2.08048 0.00000 -0.00002 0.00000 -0.00002 2.08046 A8 2.05722 0.00000 -0.00006 -0.00002 -0.00009 2.05713 A9 2.14531 0.00000 0.00007 0.00002 0.00011 2.14541 A10 2.08623 0.00000 0.00002 0.00001 0.00003 2.08626 A11 2.16013 0.00000 -0.00006 0.00000 -0.00005 2.16008 A12 2.03646 0.00000 0.00004 0.00000 0.00003 2.03649 A13 2.10882 0.00000 -0.00001 0.00000 -0.00001 2.10882 A14 2.08847 0.00001 0.00000 0.00003 0.00002 2.08849 A15 2.08589 0.00000 0.00001 -0.00002 -0.00002 2.08588 A16 2.08947 0.00000 0.00000 -0.00001 -0.00001 2.08946 A17 2.09635 0.00001 0.00000 0.00003 0.00003 2.09637 A18 2.09737 0.00000 0.00001 -0.00003 -0.00002 2.09735 A19 1.91353 0.00000 -0.00005 0.00002 -0.00003 1.91350 A20 1.98396 -0.00001 0.00012 0.00002 0.00015 1.98411 A21 1.93664 0.00000 -0.00005 -0.00004 -0.00009 1.93655 A22 1.87505 0.00000 -0.00003 0.00003 0.00000 1.87504 A23 1.85353 0.00000 0.00001 0.00001 0.00003 1.85355 A24 1.89563 0.00001 -0.00002 -0.00003 -0.00005 1.89557 A25 1.95175 0.00000 0.00004 0.00001 0.00005 1.95180 A26 2.00189 0.00000 -0.00018 -0.00005 -0.00021 2.00169 A27 1.92869 0.00000 0.00003 0.00000 0.00002 1.92872 A28 1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A29 1.90893 0.00000 0.00003 0.00001 0.00004 1.90898 A30 1.88218 0.00000 0.00009 0.00002 0.00010 1.88227 A31 1.87785 -0.00001 -0.00002 -0.00007 -0.00008 1.87776 A32 1.69640 0.00001 0.00004 0.00003 0.00008 1.69647 A33 1.91669 0.00000 -0.00017 -0.00002 -0.00019 1.91650 A34 2.05643 0.00000 -0.00032 0.00000 -0.00030 2.05613 D1 -0.00027 0.00000 -0.00001 0.00004 0.00003 -0.00024 D2 -3.13883 0.00000 -0.00001 0.00006 0.00005 -3.13878 D3 3.13918 0.00000 0.00005 -0.00001 0.00004 3.13921 D4 0.00062 0.00000 0.00004 0.00001 0.00005 0.00067 D5 0.00201 0.00000 0.00002 -0.00013 -0.00011 0.00190 D6 3.14089 0.00000 -0.00003 -0.00002 -0.00005 3.14084 D7 -3.13744 0.00000 -0.00004 -0.00008 -0.00012 -3.13756 D8 0.00144 0.00000 -0.00009 0.00003 -0.00005 0.00139 D9 -0.00004 0.00000 0.00002 0.00008 0.00010 0.00006 D10 3.12175 0.00000 0.00007 0.00000 0.00006 3.12181 D11 3.13851 0.00000 0.00003 0.00006 0.00009 3.13860 D12 -0.02288 0.00000 0.00007 -0.00002 0.00005 -0.02283 D13 -0.00137 0.00000 -0.00004 -0.00011 -0.00016 -0.00153 D14 -3.11300 0.00000 -0.00002 -0.00021 -0.00023 -3.11323 D15 -3.12211 0.00000 -0.00008 -0.00003 -0.00011 -3.12223 D16 0.04944 0.00000 -0.00006 -0.00012 -0.00018 0.04926 D17 -1.42907 0.00000 0.00089 0.00043 0.00132 -1.42775 D18 2.75541 0.00001 0.00088 0.00037 0.00125 2.75665 D19 0.61285 0.00000 0.00085 0.00043 0.00128 0.61413 D20 1.69193 0.00000 0.00093 0.00034 0.00128 1.69321 D21 -0.40677 0.00001 0.00092 0.00029 0.00120 -0.40557 D22 -2.54933 0.00000 0.00089 0.00035 0.00123 -2.54809 D23 0.00315 0.00000 0.00005 0.00003 0.00008 0.00323 D24 -3.13623 0.00000 0.00005 0.00006 0.00010 -3.13613 D25 3.11686 0.00000 0.00003 0.00012 0.00014 3.11701 D26 -0.02251 0.00000 0.00002 0.00014 0.00017 -0.02235 D27 -2.25338 0.00000 -0.00099 -0.00010 -0.00109 -2.25447 D28 -0.23298 0.00000 -0.00108 -0.00011 -0.00120 -0.23418 D29 1.89885 0.00000 -0.00108 -0.00012 -0.00120 1.89765 D30 0.91739 0.00000 -0.00097 -0.00019 -0.00116 0.91623 D31 2.93779 0.00000 -0.00106 -0.00020 -0.00126 2.93653 D32 -1.21356 0.00000 -0.00106 -0.00021 -0.00127 -1.21483 D33 -0.00347 0.00000 -0.00004 0.00009 0.00006 -0.00341 D34 3.14084 0.00000 0.00001 -0.00002 -0.00001 3.14083 D35 3.13592 0.00000 -0.00003 0.00007 0.00003 3.13595 D36 -0.00296 0.00000 0.00001 -0.00005 -0.00003 -0.00300 D37 -1.18266 0.00000 -0.00048 -0.00017 -0.00065 -1.18331 D38 0.79805 0.00000 -0.00065 -0.00020 -0.00085 0.79721 D39 2.98023 0.00001 -0.00048 -0.00022 -0.00070 2.97953 D40 -1.32225 0.00000 -0.00065 -0.00025 -0.00090 -1.32314 D41 0.98228 0.00000 -0.00047 -0.00023 -0.00071 0.98157 D42 2.96299 0.00000 -0.00064 -0.00026 -0.00090 2.96208 D43 0.84547 0.00000 0.00118 0.00019 0.00137 0.84684 D44 2.96084 0.00000 0.00114 0.00018 0.00133 2.96217 D45 -1.31141 0.00000 0.00121 0.00020 0.00141 -1.31000 D46 -1.06408 0.00000 -0.00034 -0.00004 -0.00039 -1.06447 D47 0.88500 -0.00001 -0.00039 -0.00011 -0.00050 0.88450 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002945 0.001800 NO RMS Displacement 0.000758 0.001200 YES Predicted change in Energy=-1.827646D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.306035 -1.280203 0.517239 2 6 0 -1.999270 -1.727220 0.700749 3 6 0 -0.914267 -0.830516 0.638956 4 6 0 -1.162390 0.529315 0.388828 5 6 0 -2.485017 0.970009 0.203247 6 6 0 -3.551491 0.075484 0.268250 7 1 0 0.641394 -1.460333 1.960770 8 1 0 -4.135333 -1.984077 0.565314 9 1 0 -1.814466 -2.783175 0.891451 10 6 0 0.453621 -1.375140 0.870520 11 6 0 -0.080261 1.568479 0.266627 12 1 0 -2.679480 2.023678 0.003982 13 1 0 -4.570795 0.428245 0.123703 14 1 0 -0.277406 2.448555 0.915544 15 16 0 1.781398 -0.343237 0.166671 16 8 0 1.668603 -0.411125 -1.291357 17 8 0 1.206389 1.144926 0.715943 18 1 0 0.546916 -2.400073 0.459709 19 1 0 0.020634 1.903554 -0.788790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393246 0.000000 3 C 2.436716 1.408946 0.000000 4 C 2.808212 2.426852 1.404731 0.000000 5 C 2.415804 2.785409 2.428783 1.406412 0.000000 6 C 1.400046 2.417889 2.813042 2.434811 1.393473 7 H 4.206949 2.938024 2.136338 3.111805 4.332424 8 H 1.088800 2.155710 3.422191 3.897009 3.403124 9 H 2.150288 1.088835 2.164946 3.413271 3.874230 10 C 3.777410 2.483838 1.490420 2.543710 3.818451 11 C 4.310848 3.838319 2.566977 1.505257 2.478919 12 H 3.401710 3.875230 3.415493 2.163976 1.089835 13 H 2.161778 3.404666 3.901302 3.420194 2.156456 14 H 4.820256 4.521952 3.351775 2.178098 2.750821 15 S 5.184860 4.061293 2.779766 3.078406 4.464107 16 O 5.364079 4.376516 3.251648 3.423736 4.625358 17 O 5.126665 4.304150 2.899220 2.469229 3.730943 18 H 4.012811 2.644597 2.151905 3.392353 4.540467 19 H 4.786308 4.413758 3.222985 2.162143 2.852005 6 7 8 9 10 6 C 0.000000 7 H 4.775315 0.000000 8 H 2.161228 5.003871 0.000000 9 H 3.402582 2.987407 2.476156 0.000000 10 C 4.302087 1.109577 4.639230 2.669685 0.000000 11 C 3.778687 3.544659 5.399396 4.725967 3.051984 12 H 2.150744 5.195725 4.300779 4.964040 4.703102 13 H 1.088262 5.840244 2.490772 4.301163 5.390239 14 H 4.095130 4.149228 5.886806 5.452902 3.893208 15 S 5.350266 2.401312 6.152965 4.405547 1.822970 16 O 5.469784 3.568239 6.293416 4.745845 2.660680 17 O 4.897096 2.942140 6.192523 4.958462 2.634632 18 H 4.791866 1.773476 4.701879 2.430904 1.108132 19 H 4.149608 4.388753 5.849729 5.306245 3.700083 11 12 13 14 15 11 C 0.000000 12 H 2.651817 0.000000 13 H 4.635241 2.477258 0.000000 14 H 1.111077 2.604117 4.810598 0.000000 15 S 2.670285 5.052543 6.399014 3.548744 0.000000 16 O 3.066704 5.148980 6.452676 4.103063 1.463960 17 O 1.427147 4.047107 5.851515 1.985179 1.687295 18 H 4.022441 5.494260 5.856897 4.939279 2.416690 19 H 1.111917 2.816653 4.908197 1.814003 3.010193 16 17 18 19 16 O 0.000000 17 O 2.581510 0.000000 18 H 2.877556 3.614910 0.000000 19 H 2.885500 2.060522 4.511865 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 -2.957929 -0.860541 -0.129158 2 6 0 -1.718776 -1.443701 0.126889 3 6 0 -0.559048 -0.652286 0.244451 4 6 0 -0.662745 0.741180 0.100345 5 6 0 -1.917976 1.319751 -0.159744 6 6 0 -3.059452 0.528465 -0.272284 7 1 0 0.801246 -1.536188 1.634509 8 1 0 -3.846032 -1.483861 -0.219889 9 1 0 -1.645717 -2.524729 0.234595 10 6 0 0.727592 -1.342119 0.544520 11 6 0 0.512343 1.679256 0.170930 12 1 0 -1.999986 2.400151 -0.277007 13 1 0 -4.025527 0.987505 -0.473022 14 1 0 0.330800 2.516383 0.878569 15 16 0 2.201701 -0.385694 0.059265 16 8 0 2.224546 -0.319666 -1.403026 17 8 0 1.707960 1.098928 0.690994 18 1 0 0.770614 -2.333077 0.050448 19 1 0 0.743277 2.090790 -0.835881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1485769 0.7369761 0.6156414 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 343.1229532598 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000126 0.000038 0.000004 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.780082646285E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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 -0.000010186 0.000014072 -0.000005992 2 6 0.000016638 0.000004488 0.000001429 3 6 -0.000015038 -0.000003777 0.000003754 4 6 -0.000002192 0.000005286 -0.000003795 5 6 0.000016061 -0.000000110 0.000000291 6 6 -0.000002880 -0.000016109 0.000005836 7 1 -0.000000381 -0.000001056 -0.000001749 8 1 0.000001926 -0.000001138 0.000001448 9 1 -0.000002585 -0.000000049 0.000000242 10 6 0.000008342 -0.000000407 -0.000006758 11 6 0.000000026 -0.000004072 0.000006156 12 1 -0.000002005 -0.000000771 -0.000000907 13 1 0.000001312 0.000001935 -0.000001437 14 1 0.000000952 -0.000000952 -0.000000247 15 16 0.000002756 0.000012851 0.000022122 16 8 -0.000005207 -0.000000130 -0.000012688 17 8 -0.000004752 -0.000006811 -0.000006344 18 1 -0.000003765 -0.000004686 0.000001961 19 1 0.000000975 0.000001436 -0.000003323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022122 RMS 0.000006901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013043 RMS 0.000003219 Search for a local minimum. Step number 32 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 25 26 27 28 29 30 31 32 DE= -2.21D-08 DEPred=-1.83D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 5.34D-03 DXMaxT set to 1.16D+00 ITU= 0 0 0 1 1 -1 1 1 1 1 1 -1 0 0 1 -1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00040 0.00360 0.01075 0.01565 0.01708 Eigenvalues --- 0.02089 0.02114 0.02140 0.02142 0.02153 Eigenvalues --- 0.02169 0.04286 0.04992 0.05629 0.06340 Eigenvalues --- 0.06630 0.09503 0.09878 0.11549 0.12193 Eigenvalues --- 0.12911 0.14696 0.16002 0.16004 0.16047 Eigenvalues --- 0.17105 0.19482 0.21506 0.22005 0.22630 Eigenvalues --- 0.23592 0.24647 0.26365 0.32007 0.33422 Eigenvalues --- 0.33962 0.34187 0.35047 0.35111 0.35215 Eigenvalues --- 0.35242 0.35444 0.36226 0.37737 0.38929 Eigenvalues --- 0.42606 0.45447 0.46235 0.50136 0.56269 Eigenvalues --- 0.74073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.92277672D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.47118 -0.45712 -0.03212 0.01669 0.00137 Iteration 1 RMS(Cart)= 0.00044836 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63285 0.00001 0.00001 0.00000 0.00001 2.63287 R2 2.64570 -0.00001 0.00000 -0.00003 -0.00003 2.64568 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66252 -0.00001 0.00000 -0.00001 -0.00001 2.66251 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65456 0.00000 0.00000 0.00000 -0.00001 2.65455 R7 2.81649 0.00000 0.00003 0.00001 0.00003 2.81652 R8 2.65773 -0.00001 0.00000 -0.00002 -0.00002 2.65771 R9 2.84452 -0.00001 0.00000 -0.00001 -0.00002 2.84451 R10 2.63328 0.00000 0.00001 0.00000 0.00001 2.63329 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09680 0.00000 0.00000 -0.00001 -0.00001 2.09679 R14 3.44491 0.00000 0.00000 -0.00002 -0.00002 3.44490 R15 2.09407 0.00000 0.00001 0.00001 0.00002 2.09408 R16 2.09963 0.00000 -0.00001 0.00000 -0.00001 2.09962 R17 2.69692 -0.00001 0.00001 -0.00002 -0.00001 2.69691 R18 2.10122 0.00000 0.00001 0.00000 0.00002 2.10123 R19 2.76648 0.00001 0.00003 0.00001 0.00004 2.76652 R20 3.18853 -0.00001 -0.00001 -0.00001 -0.00002 3.18850 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09573 0.00000 -0.00002 0.00000 -0.00002 2.09571 A3 2.09474 0.00000 0.00001 0.00001 0.00002 2.09477 A4 2.10866 0.00000 0.00000 0.00000 0.00001 2.10867 A5 2.08681 0.00000 -0.00001 -0.00001 -0.00002 2.08679 A6 2.08771 0.00000 0.00001 0.00001 0.00002 2.08772 A7 2.08046 0.00000 -0.00001 0.00000 -0.00001 2.08045 A8 2.05713 0.00000 -0.00004 -0.00002 -0.00005 2.05708 A9 2.14541 0.00000 0.00004 0.00002 0.00006 2.14548 A10 2.08626 0.00000 0.00001 -0.00001 0.00000 2.08626 A11 2.16008 0.00000 -0.00002 0.00001 -0.00001 2.16006 A12 2.03649 0.00000 0.00001 0.00000 0.00001 2.03650 A13 2.10882 0.00000 0.00000 0.00001 0.00000 2.10882 A14 2.08849 0.00000 0.00002 0.00000 0.00002 2.08851 A15 2.08588 0.00000 -0.00001 -0.00001 -0.00002 2.08586 A16 2.08946 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09637 0.00000 0.00002 0.00000 0.00002 2.09640 A18 2.09735 0.00000 -0.00001 0.00000 -0.00002 2.09733 A19 1.91350 0.00000 -0.00002 0.00000 -0.00002 1.91348 A20 1.98411 0.00000 0.00006 0.00004 0.00010 1.98421 A21 1.93655 0.00000 -0.00004 -0.00004 -0.00007 1.93648 A22 1.87504 0.00000 0.00000 0.00000 0.00000 1.87504 A23 1.85355 0.00000 0.00001 -0.00002 -0.00001 1.85355 A24 1.89557 0.00001 -0.00002 0.00001 -0.00001 1.89557 A25 1.95180 0.00000 0.00003 0.00000 0.00003 1.95183 A26 2.00169 0.00000 -0.00010 -0.00002 -0.00011 2.00158 A27 1.92872 0.00000 0.00001 0.00001 0.00002 1.92874 A28 1.78357 0.00000 0.00000 -0.00001 -0.00001 1.78356 A29 1.90898 0.00000 0.00002 -0.00001 0.00001 1.90899 A30 1.88227 0.00000 0.00004 0.00001 0.00006 1.88233 A31 1.87776 0.00000 -0.00004 -0.00003 -0.00006 1.87770 A32 1.69647 0.00000 0.00003 0.00005 0.00008 1.69655 A33 1.91650 0.00000 -0.00009 -0.00002 -0.00012 1.91638 A34 2.05613 0.00000 -0.00015 0.00001 -0.00014 2.05599 D1 -0.00024 0.00000 0.00002 -0.00001 0.00000 -0.00023 D2 -3.13878 0.00000 0.00002 -0.00001 0.00001 -3.13877 D3 3.13921 0.00000 0.00002 0.00001 0.00003 3.13924 D4 0.00067 0.00000 0.00003 0.00001 0.00004 0.00071 D5 0.00190 0.00000 -0.00005 0.00002 -0.00002 0.00187 D6 3.14084 0.00000 -0.00002 -0.00003 -0.00005 3.14079 D7 -3.13756 0.00000 -0.00005 0.00000 -0.00005 -3.13760 D8 0.00139 0.00000 -0.00003 -0.00005 -0.00008 0.00131 D9 0.00006 0.00000 0.00004 0.00001 0.00005 0.00011 D10 3.12181 0.00000 0.00002 0.00009 0.00010 3.12192 D11 3.13860 0.00000 0.00004 0.00000 0.00004 3.13864 D12 -0.02283 0.00000 0.00001 0.00008 0.00009 -0.02274 D13 -0.00153 0.00000 -0.00006 -0.00002 -0.00008 -0.00161 D14 -3.11323 0.00000 -0.00009 -0.00003 -0.00012 -3.11335 D15 -3.12223 0.00000 -0.00004 -0.00010 -0.00014 -3.12237 D16 0.04926 0.00000 -0.00007 -0.00011 -0.00018 0.04908 D17 -1.42775 0.00000 0.00058 0.00021 0.00080 -1.42696 D18 2.75665 0.00000 0.00056 0.00019 0.00074 2.75739 D19 0.61413 0.00000 0.00056 0.00017 0.00073 0.61486 D20 1.69321 0.00000 0.00056 0.00029 0.00085 1.69406 D21 -0.40557 0.00000 0.00053 0.00027 0.00080 -0.40477 D22 -2.54809 0.00000 0.00054 0.00025 0.00079 -2.54731 D23 0.00323 0.00000 0.00004 0.00003 0.00006 0.00329 D24 -3.13613 0.00000 0.00005 0.00002 0.00006 -3.13606 D25 3.11701 0.00000 0.00006 0.00004 0.00010 3.11711 D26 -0.02235 0.00000 0.00007 0.00003 0.00010 -0.02225 D27 -2.25447 0.00000 -0.00052 -0.00006 -0.00058 -2.25505 D28 -0.23418 0.00000 -0.00057 -0.00007 -0.00064 -0.23481 D29 1.89765 0.00000 -0.00057 -0.00005 -0.00063 1.89703 D30 0.91623 0.00000 -0.00055 -0.00007 -0.00062 0.91561 D31 2.93653 0.00000 -0.00059 -0.00009 -0.00068 2.93585 D32 -1.21483 0.00000 -0.00060 -0.00007 -0.00067 -1.21550 D33 -0.00341 0.00000 0.00002 -0.00003 -0.00001 -0.00342 D34 3.14083 0.00000 0.00000 0.00002 0.00002 3.14085 D35 3.13595 0.00000 0.00001 -0.00002 -0.00001 3.13594 D36 -0.00300 0.00000 -0.00002 0.00004 0.00002 -0.00298 D37 -1.18331 0.00000 -0.00026 -0.00021 -0.00048 -1.18379 D38 0.79721 0.00000 -0.00036 -0.00022 -0.00059 0.79662 D39 2.97953 0.00000 -0.00028 -0.00024 -0.00052 2.97901 D40 -1.32314 0.00000 -0.00038 -0.00025 -0.00063 -1.32377 D41 0.98157 0.00000 -0.00029 -0.00022 -0.00051 0.98106 D42 2.96208 0.00000 -0.00039 -0.00023 -0.00062 2.96147 D43 0.84684 0.00000 0.00065 0.00007 0.00072 0.84756 D44 2.96217 0.00000 0.00063 0.00007 0.00070 2.96287 D45 -1.31000 0.00000 0.00067 0.00006 0.00073 -1.30927 D46 -1.06447 0.00000 -0.00020 0.00006 -0.00014 -1.06462 D47 0.88450 0.00000 -0.00026 0.00005 -0.00021 0.88429 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001831 0.001800 NO RMS Displacement 0.000448 0.001200 YES Predicted change in Energy=-4.566235D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.306096 -1.280147 0.517505 2 6 0 -1.999314 -1.727177 0.700911 3 6 0 -0.914296 -0.830517 0.638895 4 6 0 -1.162423 0.529299 0.388710 5 6 0 -2.485047 0.969998 0.203197 6 6 0 -3.551543 0.075504 0.268397 7 1 0 0.641226 -1.461213 1.960449 8 1 0 -4.135394 -1.984007 0.565783 9 1 0 -1.814538 -2.783122 0.891694 10 6 0 0.453599 -1.375262 0.870237 11 6 0 -0.080286 1.568435 0.266433 12 1 0 -2.679521 2.023645 0.003829 13 1 0 -4.570841 0.428292 0.123879 14 1 0 -0.277670 2.448814 0.914856 15 16 0 1.781539 -0.342985 0.167266 16 8 0 1.669295 -0.410498 -1.290844 17 8 0 1.206127 1.145012 0.716531 18 1 0 0.546883 -2.399930 0.458741 19 1 0 0.021046 1.903007 -0.789111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393253 0.000000 3 C 2.436721 1.408939 0.000000 4 C 2.808205 2.426838 1.404727 0.000000 5 C 2.415794 2.785392 2.428774 1.406401 0.000000 6 C 1.400032 2.417880 2.813043 2.434809 1.393478 7 H 4.206688 2.937622 2.136336 3.112178 4.332702 8 H 1.088799 2.155704 3.422185 3.897001 3.403124 9 H 2.150279 1.088834 2.164950 3.413265 3.874212 10 C 3.777403 2.483807 1.490438 2.543767 3.818485 11 C 4.310836 3.838293 2.566957 1.505249 2.478911 12 H 3.401691 3.875213 3.415490 2.163975 1.089835 13 H 2.161778 3.404668 3.901302 3.420182 2.156448 14 H 4.820208 4.522028 3.351933 2.178108 2.750613 15 S 5.185072 4.061479 2.779865 3.078446 4.464188 16 O 5.364786 4.377147 3.251961 3.423850 4.625633 17 O 5.126516 4.304017 2.899127 2.469130 3.730806 18 H 4.012832 2.644686 2.151874 3.392200 4.540300 19 H 4.786396 4.413644 3.222765 2.162159 2.852312 6 7 8 9 10 6 C 0.000000 7 H 4.775338 0.000000 8 H 2.161228 5.003449 0.000000 9 H 3.402562 2.986714 2.476121 0.000000 10 C 4.302104 1.109574 4.639194 2.669640 0.000000 11 C 3.778686 3.545283 5.399384 4.725952 3.052042 12 H 2.150737 5.196149 4.300771 4.964022 4.703156 13 H 1.088261 5.840279 2.490798 4.301154 5.390255 14 H 4.094967 4.150415 5.886747 5.453041 3.893623 15 S 5.350432 2.401302 6.153199 4.405773 1.822961 16 O 5.470336 3.568169 6.294235 4.746567 2.660630 17 O 4.896948 2.942592 6.192361 4.958360 2.634711 18 H 4.791775 1.773477 4.701933 2.431171 1.108141 19 H 4.149876 4.388926 5.849837 5.306060 3.699673 11 12 13 14 15 11 C 0.000000 12 H 2.651830 0.000000 13 H 4.635227 2.477227 0.000000 14 H 1.111072 2.603773 4.810350 0.000000 15 S 2.670159 5.052594 6.399178 3.548714 0.000000 16 O 3.066320 5.149119 6.453239 4.102615 1.463981 17 O 1.427142 4.047000 5.851349 1.985167 1.687283 18 H 4.022219 5.494056 5.856797 4.939458 2.416683 19 H 1.111925 2.817156 4.908539 1.814012 3.009729 16 17 18 19 16 O 0.000000 17 O 2.581412 0.000000 18 H 2.877272 3.614923 0.000000 19 H 2.884574 2.060566 4.510976 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 -2.958087 -0.860436 -0.129032 2 6 0 -1.718918 -1.443686 0.126769 3 6 0 -0.559117 -0.652361 0.244144 4 6 0 -0.662763 0.741118 0.100161 5 6 0 -1.917986 1.319773 -0.159715 6 6 0 -3.059540 0.528567 -0.272097 7 1 0 0.801028 -1.537333 1.633663 8 1 0 -3.846239 -1.483709 -0.219590 9 1 0 -1.645934 -2.524725 0.234414 10 6 0 0.727529 -1.342389 0.543824 11 6 0 0.512381 1.679112 0.170722 12 1 0 -1.999959 2.400180 -0.276944 13 1 0 -4.025601 0.987697 -0.472692 14 1 0 0.330751 2.516522 0.877995 15 16 0 2.201761 -0.385684 0.059527 16 8 0 2.225114 -0.319147 -1.402754 17 8 0 1.707705 1.098753 0.691413 18 1 0 0.770558 -2.332965 0.048967 19 1 0 0.743679 2.090234 -0.836183 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488337 0.7369308 0.6156008 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 343.1226146353 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000071 0.000023 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.780082698069E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-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 -0.000006936 0.000006132 -0.000001173 2 6 0.000010453 0.000001045 0.000000745 3 6 -0.000004505 -0.000010112 0.000001742 4 6 -0.000003644 0.000007990 -0.000002285 5 6 0.000007864 0.000001415 0.000000397 6 6 -0.000003350 -0.000008028 0.000000422 7 1 0.000000564 -0.000001034 -0.000000093 8 1 0.000000519 -0.000000915 0.000000122 9 1 -0.000001026 -0.000000139 0.000000429 10 6 0.000000216 0.000001743 -0.000003883 11 6 0.000000886 0.000000117 0.000002129 12 1 -0.000000795 0.000000172 0.000000057 13 1 -0.000000255 0.000001063 -0.000000121 14 1 -0.000000233 0.000000922 -0.000000370 15 16 0.000004104 0.000003505 0.000008233 16 8 -0.000001160 -0.000000781 -0.000004987 17 8 -0.000000382 -0.000001344 -0.000002788 18 1 -0.000002063 -0.000002926 0.000001475 19 1 -0.000000256 0.000001173 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010453 RMS 0.000003568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006989 RMS 0.000001573 Search for a local minimum. Step number 33 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 25 26 27 28 29 30 31 32 33 DE= -5.18D-09 DEPred=-4.57D-09 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.14D-03 DXMaxT set to 1.16D+00 ITU= 0 0 0 0 1 1 -1 1 1 1 1 1 -1 0 0 1 -1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00039 0.00332 0.01115 0.01577 0.01708 Eigenvalues --- 0.02089 0.02114 0.02140 0.02142 0.02155 Eigenvalues --- 0.02180 0.04259 0.04974 0.05592 0.06367 Eigenvalues --- 0.06663 0.09508 0.09790 0.11564 0.12015 Eigenvalues --- 0.12292 0.13171 0.16002 0.16004 0.16029 Eigenvalues --- 0.17087 0.19672 0.21452 0.22005 0.22588 Eigenvalues --- 0.23387 0.24646 0.25799 0.30870 0.33377 Eigenvalues --- 0.33954 0.34122 0.35055 0.35112 0.35214 Eigenvalues --- 0.35253 0.35468 0.36184 0.36881 0.38132 Eigenvalues --- 0.42599 0.45367 0.46235 0.50184 0.57987 Eigenvalues --- 0.73088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-4.71989895D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.34246 -0.27124 -0.13378 0.07807 -0.01551 Iteration 1 RMS(Cart)= 0.00004319 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63287 0.00001 0.00001 0.00001 0.00002 2.63289 R2 2.64568 0.00000 -0.00001 0.00000 -0.00002 2.64566 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66251 0.00000 -0.00001 -0.00001 -0.00002 2.66249 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65455 0.00001 0.00001 0.00001 0.00002 2.65457 R7 2.81652 0.00000 0.00001 0.00000 0.00000 2.81652 R8 2.65771 0.00000 -0.00001 -0.00001 -0.00002 2.65770 R9 2.84451 0.00000 -0.00001 0.00001 0.00000 2.84451 R10 2.63329 0.00001 0.00001 0.00001 0.00002 2.63331 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09679 0.00000 -0.00001 0.00000 0.00000 2.09679 R14 3.44490 0.00000 0.00000 0.00000 0.00000 3.44490 R15 2.09408 0.00000 0.00000 0.00000 0.00001 2.09409 R16 2.09962 0.00000 0.00000 0.00000 0.00000 2.09962 R17 2.69691 0.00000 0.00000 0.00000 0.00000 2.69691 R18 2.10123 0.00000 0.00001 0.00000 0.00001 2.10124 R19 2.76652 0.00001 0.00001 0.00000 0.00001 2.76654 R20 3.18850 0.00000 -0.00004 0.00001 -0.00003 3.18848 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09571 0.00000 -0.00001 0.00000 -0.00001 2.09569 A3 2.09477 0.00000 0.00001 0.00000 0.00002 2.09478 A4 2.10867 0.00000 0.00000 0.00000 0.00000 2.10867 A5 2.08679 0.00000 -0.00001 0.00000 -0.00002 2.08677 A6 2.08772 0.00000 0.00001 0.00000 0.00001 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 A9 2.14548 0.00000 0.00000 0.00000 0.00000 2.14548 A10 2.08626 0.00000 0.00000 0.00000 -0.00001 2.08626 A11 2.16006 0.00000 0.00001 0.00000 0.00000 2.16007 A12 2.03650 0.00000 0.00000 0.00000 0.00000 2.03650 A13 2.10882 0.00000 0.00000 0.00000 0.00001 2.10883 A14 2.08851 0.00000 0.00001 0.00000 0.00001 2.08852 A15 2.08586 0.00000 -0.00001 0.00000 -0.00002 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09640 0.00000 0.00001 0.00000 0.00002 2.09641 A18 2.09733 0.00000 -0.00001 0.00000 -0.00001 2.09732 A19 1.91348 0.00000 0.00001 0.00000 0.00000 1.91348 A20 1.98421 0.00000 0.00000 0.00001 0.00002 1.98423 A21 1.93648 0.00000 -0.00002 0.00000 -0.00002 1.93645 A22 1.87504 0.00000 0.00001 -0.00001 0.00000 1.87505 A23 1.85355 0.00000 0.00000 -0.00001 -0.00002 1.85353 A24 1.89557 0.00000 0.00000 0.00002 0.00001 1.89558 A25 1.95183 0.00000 0.00000 0.00000 0.00000 1.95183 A26 2.00158 0.00000 0.00000 0.00000 0.00000 2.00158 A27 1.92874 0.00000 0.00000 0.00000 0.00001 1.92875 A28 1.78356 0.00000 0.00000 0.00000 0.00000 1.78356 A29 1.90899 0.00000 0.00000 -0.00001 -0.00001 1.90898 A30 1.88233 0.00000 -0.00001 0.00001 0.00000 1.88233 A31 1.87770 0.00000 -0.00002 0.00000 -0.00002 1.87768 A32 1.69655 0.00000 0.00003 0.00000 0.00003 1.69658 A33 1.91638 0.00000 0.00000 0.00000 0.00000 1.91638 A34 2.05599 0.00000 0.00003 0.00000 0.00003 2.05602 D1 -0.00023 0.00000 0.00001 0.00000 0.00000 -0.00023 D2 -3.13877 0.00000 0.00001 -0.00001 0.00000 -3.13877 D3 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D4 0.00071 0.00000 0.00001 -0.00001 0.00000 0.00071 D5 0.00187 0.00000 -0.00001 -0.00001 -0.00002 0.00185 D6 3.14079 0.00000 -0.00001 0.00000 -0.00001 3.14078 D7 -3.13760 0.00000 -0.00001 -0.00001 -0.00002 -3.13762 D8 0.00131 0.00000 -0.00001 0.00000 -0.00001 0.00131 D9 0.00011 0.00000 0.00001 0.00001 0.00002 0.00013 D10 3.12192 0.00000 0.00003 0.00000 0.00003 3.12195 D11 3.13864 0.00000 0.00000 0.00002 0.00003 3.13867 D12 -0.02274 0.00000 0.00002 0.00001 0.00003 -0.02270 D13 -0.00161 0.00000 -0.00002 -0.00001 -0.00003 -0.00164 D14 -3.11335 0.00000 -0.00005 0.00000 -0.00005 -3.11341 D15 -3.12237 0.00000 -0.00003 0.00000 -0.00004 -3.12240 D16 0.04908 0.00000 -0.00007 0.00001 -0.00006 0.04902 D17 -1.42696 0.00000 0.00007 0.00003 0.00010 -1.42686 D18 2.75739 0.00000 0.00005 0.00003 0.00008 2.75748 D19 0.61486 0.00000 0.00006 0.00001 0.00007 0.61493 D20 1.69406 0.00000 0.00009 0.00001 0.00010 1.69416 D21 -0.40477 0.00000 0.00006 0.00002 0.00009 -0.40469 D22 -2.54731 0.00000 0.00008 -0.00001 0.00007 -2.54724 D23 0.00329 0.00000 0.00001 0.00000 0.00001 0.00331 D24 -3.13606 0.00000 0.00001 0.00000 0.00001 -3.13605 D25 3.11711 0.00000 0.00004 0.00000 0.00004 3.11715 D26 -0.02225 0.00000 0.00004 -0.00001 0.00003 -0.02221 D27 -2.25505 0.00000 0.00007 -0.00004 0.00003 -2.25501 D28 -0.23481 0.00000 0.00007 -0.00004 0.00004 -0.23478 D29 1.89703 0.00000 0.00007 -0.00003 0.00004 1.89707 D30 0.91561 0.00000 0.00004 -0.00003 0.00001 0.91563 D31 2.93585 0.00000 0.00004 -0.00003 0.00001 2.93586 D32 -1.21550 0.00000 0.00004 -0.00002 0.00002 -1.21548 D33 -0.00342 0.00000 0.00001 0.00001 0.00001 -0.00341 D34 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D35 3.13594 0.00000 0.00000 0.00001 0.00001 3.13595 D36 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00297 D37 -1.18379 0.00000 -0.00006 -0.00002 -0.00008 -1.18387 D38 0.79662 0.00000 -0.00006 -0.00002 -0.00008 0.79654 D39 2.97901 0.00000 -0.00008 -0.00001 -0.00010 2.97891 D40 -1.32377 0.00000 -0.00008 -0.00002 -0.00010 -1.32387 D41 0.98106 0.00000 -0.00009 0.00000 -0.00009 0.98098 D42 2.96147 0.00000 -0.00008 -0.00001 -0.00009 2.96138 D43 0.84756 0.00000 -0.00007 0.00003 -0.00004 0.84752 D44 2.96287 0.00000 -0.00007 0.00003 -0.00004 2.96283 D45 -1.30927 0.00000 -0.00007 0.00003 -0.00005 -1.30932 D46 -1.06462 0.00000 0.00006 0.00000 0.00006 -1.06456 D47 0.88429 0.00000 0.00004 0.00000 0.00004 0.88433 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000184 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-6.076909D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,15) 1.823 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1081 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,17) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,16) 1.464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.6873 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9034 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0752 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0212 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.818 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.564 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6178 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2009 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.862 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9268 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5341 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7625 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6827 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8265 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6626 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5108 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7168 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1147 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1683 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6343 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.687 -DE/DX = 0.0 ! ! A21 A(3,10,18) 110.9518 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.4321 -DE/DX = 0.0 ! ! A23 A(7,10,18) 106.2003 -DE/DX = 0.0 ! ! A24 A(15,10,18) 108.608 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8317 -DE/DX = 0.0 ! ! A26 A(4,11,17) 114.6818 -DE/DX = 0.0 ! ! A27 A(4,11,19) 110.5087 -DE/DX = 0.0 ! ! A28 A(14,11,17) 102.1906 -DE/DX = 0.0 ! ! A29 A(14,11,19) 109.3768 -DE/DX = 0.0 ! ! A30 A(17,11,19) 107.8496 -DE/DX = 0.0 ! ! A31 A(10,15,16) 107.5843 -DE/DX = 0.0 ! ! A32 A(10,15,17) 97.2054 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.8007 -DE/DX = 0.0 ! ! A34 A(11,17,15) 117.7997 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0134 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8381 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8653 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0406 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1074 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.954 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7714 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0753 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0063 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.8728 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8309 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.3026 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0923 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.3819 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.8984 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.812 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -81.7585 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 157.987 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) 35.2289 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 97.0626 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -23.1918 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) -145.9499 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1886 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6832 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.5972 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2746 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -129.2047 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) -13.4538 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 108.6917 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 52.4608 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) 168.2117 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -69.6428 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.196 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9575 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.6761 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1705 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -67.826 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 45.6428 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 170.6846 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -75.8467 -DE/DX = 0.0 ! ! D41 D(18,10,15,16) 56.2108 -DE/DX = 0.0 ! ! D42 D(18,10,15,17) 169.6795 -DE/DX = 0.0 ! ! D43 D(4,11,17,15) 48.5618 -DE/DX = 0.0 ! ! D44 D(14,11,17,15) 169.7598 -DE/DX = 0.0 ! ! D45 D(19,11,17,15) -75.0156 -DE/DX = 0.0 ! ! D46 D(10,15,17,11) -60.9982 -DE/DX = 0.0 ! ! D47 D(16,15,17,11) 50.6661 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.306096 -1.280147 0.517505 2 6 0 -1.999314 -1.727177 0.700911 3 6 0 -0.914296 -0.830517 0.638895 4 6 0 -1.162423 0.529299 0.388710 5 6 0 -2.485047 0.969998 0.203197 6 6 0 -3.551543 0.075504 0.268397 7 1 0 0.641226 -1.461213 1.960449 8 1 0 -4.135394 -1.984007 0.565783 9 1 0 -1.814538 -2.783122 0.891694 10 6 0 0.453599 -1.375262 0.870237 11 6 0 -0.080286 1.568435 0.266433 12 1 0 -2.679521 2.023645 0.003829 13 1 0 -4.570841 0.428292 0.123879 14 1 0 -0.277670 2.448814 0.914856 15 16 0 1.781539 -0.342985 0.167266 16 8 0 1.669295 -0.410498 -1.290844 17 8 0 1.206127 1.145012 0.716531 18 1 0 0.546883 -2.399930 0.458741 19 1 0 0.021046 1.903007 -0.789111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393253 0.000000 3 C 2.436721 1.408939 0.000000 4 C 2.808205 2.426838 1.404727 0.000000 5 C 2.415794 2.785392 2.428774 1.406401 0.000000 6 C 1.400032 2.417880 2.813043 2.434809 1.393478 7 H 4.206688 2.937622 2.136336 3.112178 4.332702 8 H 1.088799 2.155704 3.422185 3.897001 3.403124 9 H 2.150279 1.088834 2.164950 3.413265 3.874212 10 C 3.777403 2.483807 1.490438 2.543767 3.818485 11 C 4.310836 3.838293 2.566957 1.505249 2.478911 12 H 3.401691 3.875213 3.415490 2.163975 1.089835 13 H 2.161778 3.404668 3.901302 3.420182 2.156448 14 H 4.820208 4.522028 3.351933 2.178108 2.750613 15 S 5.185072 4.061479 2.779865 3.078446 4.464188 16 O 5.364786 4.377147 3.251961 3.423850 4.625633 17 O 5.126516 4.304017 2.899127 2.469130 3.730806 18 H 4.012832 2.644686 2.151874 3.392200 4.540300 19 H 4.786396 4.413644 3.222765 2.162159 2.852312 6 7 8 9 10 6 C 0.000000 7 H 4.775338 0.000000 8 H 2.161228 5.003449 0.000000 9 H 3.402562 2.986714 2.476121 0.000000 10 C 4.302104 1.109574 4.639194 2.669640 0.000000 11 C 3.778686 3.545283 5.399384 4.725952 3.052042 12 H 2.150737 5.196149 4.300771 4.964022 4.703156 13 H 1.088261 5.840279 2.490798 4.301154 5.390255 14 H 4.094967 4.150415 5.886747 5.453041 3.893623 15 S 5.350432 2.401302 6.153199 4.405773 1.822961 16 O 5.470336 3.568169 6.294235 4.746567 2.660630 17 O 4.896948 2.942592 6.192361 4.958360 2.634711 18 H 4.791775 1.773477 4.701933 2.431171 1.108141 19 H 4.149876 4.388926 5.849837 5.306060 3.699673 11 12 13 14 15 11 C 0.000000 12 H 2.651830 0.000000 13 H 4.635227 2.477227 0.000000 14 H 1.111072 2.603773 4.810350 0.000000 15 S 2.670159 5.052594 6.399178 3.548714 0.000000 16 O 3.066320 5.149119 6.453239 4.102615 1.463981 17 O 1.427142 4.047000 5.851349 1.985167 1.687283 18 H 4.022219 5.494056 5.856797 4.939458 2.416683 19 H 1.111925 2.817156 4.908539 1.814012 3.009729 16 17 18 19 16 O 0.000000 17 O 2.581412 0.000000 18 H 2.877272 3.614923 0.000000 19 H 2.884574 2.060566 4.510976 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 -2.958087 -0.860436 -0.129032 2 6 0 -1.718918 -1.443686 0.126769 3 6 0 -0.559117 -0.652361 0.244144 4 6 0 -0.662763 0.741118 0.100161 5 6 0 -1.917986 1.319773 -0.159715 6 6 0 -3.059540 0.528567 -0.272097 7 1 0 0.801028 -1.537333 1.633663 8 1 0 -3.846239 -1.483709 -0.219590 9 1 0 -1.645934 -2.524725 0.234414 10 6 0 0.727529 -1.342389 0.543824 11 6 0 0.512381 1.679112 0.170722 12 1 0 -1.999959 2.400180 -0.276944 13 1 0 -4.025601 0.987697 -0.472692 14 1 0 0.330751 2.516522 0.877995 15 16 0 2.201761 -0.385684 0.059527 16 8 0 2.225114 -0.319147 -1.402754 17 8 0 1.707705 1.098753 0.691413 18 1 0 0.770558 -2.332965 0.048967 19 1 0 0.743679 2.090234 -0.836183 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488337 0.7369308 0.6156008 ********************************************************************** 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 -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119040 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201218 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896944 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092859 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142135 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158018 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.805158 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847929 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606978 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019426 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852360 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844778 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784076 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691589 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572253 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807122 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852898 Mulliken charges: 1 1 C -0.119040 2 C -0.201218 3 C 0.103056 4 C -0.092859 5 C -0.142135 6 C -0.158018 7 H 0.194842 8 H 0.145599 9 H 0.152071 10 C -0.606978 11 C -0.019426 12 H 0.147640 13 H 0.149182 14 H 0.155222 15 S 1.215924 16 O -0.691589 17 O -0.572253 18 H 0.192878 19 H 0.147102 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026559 2 C -0.049147 3 C 0.103056 4 C -0.092859 5 C 0.005505 6 C -0.008836 10 C -0.219258 11 C 0.282898 15 S 1.215924 16 O -0.691589 17 O -0.572253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4428 Y= -0.9231 Z= 2.6668 Tot= 3.1695 N-N= 3.431226146353D+02 E-N=-6.145757894773D+02 KE=-3.440785784944D+01 1|1| IMPERIAL COLLEGE-CHWS-101|FOpt|RPM6|ZDO|C8H8O2S1|DK1814|02-Feb-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.3060961643,-1.2801469222,0.5175052293|C,-1.999 3139263,-1.7271773296,0.7009107171|C,-0.9142963655,-0.8305169321,0.638 8952376|C,-1.1624233886,0.5292990851,0.3887103124|C,-2.4850473132,0.96 99975968,0.2031971907|C,-3.5515428129,0.0755042265,0.2683966841|H,0.64 12261159,-1.4612128859,1.9604489251|H,-4.1353938977,-1.9840066637,0.56 57825742|H,-1.8145377996,-2.783122277,0.8916935607|C,0.4535992393,-1.3 752616807,0.8702366949|C,-0.0802861929,1.5684345748,0.266432736|H,-2.6 795213889,2.0236449503,0.0038286157|H,-4.5708405009,0.4282917481,0.123 8785388|H,-0.2776697284,2.4488137729,0.9148564891|S,1.7815388206,-0.34 29850428,0.1672660817|O,1.6692946111,-0.4104983412,-1.2908435565|O,1.2 061273326,1.1450115203,0.7165311572|H,0.5468834843,-2.3999304207,0.458 7406142|H,0.0210455555,1.903006561,-0.7891105824||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.0780083|RMSD=7.618e-009|RMSF=3.568e-006|Dipole=-0 .4356594,-0.3123526,1.1258808|PG=C01 [X(C8H8O2S1)]||@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 1 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 14:32:59 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\dk1814\Desktop\TS\Exercise 3\endoproduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.3060961643,-1.2801469222,0.5175052293 C,0,-1.9993139263,-1.7271773296,0.7009107171 C,0,-0.9142963655,-0.8305169321,0.6388952376 C,0,-1.1624233886,0.5292990851,0.3887103124 C,0,-2.4850473132,0.9699975968,0.2031971907 C,0,-3.5515428129,0.0755042265,0.2683966841 H,0,0.6412261159,-1.4612128859,1.9604489251 H,0,-4.1353938977,-1.9840066637,0.5657825742 H,0,-1.8145377996,-2.783122277,0.8916935607 C,0,0.4535992393,-1.3752616807,0.8702366949 C,0,-0.0802861929,1.5684345748,0.266432736 H,0,-2.6795213889,2.0236449503,0.0038286157 H,0,-4.5708405009,0.4282917481,0.1238785388 H,0,-0.2776697284,2.4488137729,0.9148564891 S,0,1.7815388206,-0.3429850428,0.1672660817 O,0,1.6692946111,-0.4104983412,-1.2908435565 O,0,1.2061273326,1.1450115203,0.7165311572 H,0,0.5468834843,-2.3999304207,0.4587406142 H,0,0.0210455555,1.903006561,-0.7891105824 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4089 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4047 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1096 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.823 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1081 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1111 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.1119 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.464 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.6873 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9034 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0752 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0212 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.818 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.564 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6178 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2009 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.862 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9268 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5341 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7625 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6827 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8265 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6626 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5108 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7168 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1147 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1683 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.6343 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.687 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 110.9518 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 107.4321 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 106.2003 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 108.608 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.8317 calculate D2E/DX2 analytically ! ! A26 A(4,11,17) 114.6818 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 110.5087 calculate D2E/DX2 analytically ! ! A28 A(14,11,17) 102.1906 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 109.3768 calculate D2E/DX2 analytically ! ! A30 A(17,11,19) 107.8496 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 107.5843 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 97.2054 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.8007 calculate D2E/DX2 analytically ! ! A34 A(11,17,15) 117.7997 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0134 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8381 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.8653 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0406 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1074 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.954 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7714 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0753 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0063 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.8728 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8309 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.3026 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0923 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.3819 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.8984 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.812 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -81.7585 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 157.987 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) 35.2289 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 97.0626 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -23.1918 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) -145.9499 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1886 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.6832 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 178.5972 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -1.2746 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -129.2047 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,17) -13.4538 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 108.6917 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 52.4608 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,17) 168.2117 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -69.6428 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.196 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.9575 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.6761 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1705 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -67.826 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) 45.6428 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 170.6846 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -75.8467 calculate D2E/DX2 analytically ! ! D41 D(18,10,15,16) 56.2108 calculate D2E/DX2 analytically ! ! D42 D(18,10,15,17) 169.6795 calculate D2E/DX2 analytically ! ! D43 D(4,11,17,15) 48.5618 calculate D2E/DX2 analytically ! ! D44 D(14,11,17,15) 169.7598 calculate D2E/DX2 analytically ! ! D45 D(19,11,17,15) -75.0156 calculate D2E/DX2 analytically ! ! D46 D(10,15,17,11) -60.9982 calculate D2E/DX2 analytically ! ! D47 D(16,15,17,11) 50.6661 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 -3.306096 -1.280147 0.517505 2 6 0 -1.999314 -1.727177 0.700911 3 6 0 -0.914296 -0.830517 0.638895 4 6 0 -1.162423 0.529299 0.388710 5 6 0 -2.485047 0.969998 0.203197 6 6 0 -3.551543 0.075504 0.268397 7 1 0 0.641226 -1.461213 1.960449 8 1 0 -4.135394 -1.984007 0.565783 9 1 0 -1.814538 -2.783122 0.891694 10 6 0 0.453599 -1.375262 0.870237 11 6 0 -0.080286 1.568435 0.266433 12 1 0 -2.679521 2.023645 0.003829 13 1 0 -4.570841 0.428292 0.123879 14 1 0 -0.277670 2.448814 0.914856 15 16 0 1.781539 -0.342985 0.167266 16 8 0 1.669295 -0.410498 -1.290844 17 8 0 1.206127 1.145012 0.716531 18 1 0 0.546883 -2.399930 0.458741 19 1 0 0.021046 1.903007 -0.789111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393253 0.000000 3 C 2.436721 1.408939 0.000000 4 C 2.808205 2.426838 1.404727 0.000000 5 C 2.415794 2.785392 2.428774 1.406401 0.000000 6 C 1.400032 2.417880 2.813043 2.434809 1.393478 7 H 4.206688 2.937622 2.136336 3.112178 4.332702 8 H 1.088799 2.155704 3.422185 3.897001 3.403124 9 H 2.150279 1.088834 2.164950 3.413265 3.874212 10 C 3.777403 2.483807 1.490438 2.543767 3.818485 11 C 4.310836 3.838293 2.566957 1.505249 2.478911 12 H 3.401691 3.875213 3.415490 2.163975 1.089835 13 H 2.161778 3.404668 3.901302 3.420182 2.156448 14 H 4.820208 4.522028 3.351933 2.178108 2.750613 15 S 5.185072 4.061479 2.779865 3.078446 4.464188 16 O 5.364786 4.377147 3.251961 3.423850 4.625633 17 O 5.126516 4.304017 2.899127 2.469130 3.730806 18 H 4.012832 2.644686 2.151874 3.392200 4.540300 19 H 4.786396 4.413644 3.222765 2.162159 2.852312 6 7 8 9 10 6 C 0.000000 7 H 4.775338 0.000000 8 H 2.161228 5.003449 0.000000 9 H 3.402562 2.986714 2.476121 0.000000 10 C 4.302104 1.109574 4.639194 2.669640 0.000000 11 C 3.778686 3.545283 5.399384 4.725952 3.052042 12 H 2.150737 5.196149 4.300771 4.964022 4.703156 13 H 1.088261 5.840279 2.490798 4.301154 5.390255 14 H 4.094967 4.150415 5.886747 5.453041 3.893623 15 S 5.350432 2.401302 6.153199 4.405773 1.822961 16 O 5.470336 3.568169 6.294235 4.746567 2.660630 17 O 4.896948 2.942592 6.192361 4.958360 2.634711 18 H 4.791775 1.773477 4.701933 2.431171 1.108141 19 H 4.149876 4.388926 5.849837 5.306060 3.699673 11 12 13 14 15 11 C 0.000000 12 H 2.651830 0.000000 13 H 4.635227 2.477227 0.000000 14 H 1.111072 2.603773 4.810350 0.000000 15 S 2.670159 5.052594 6.399178 3.548714 0.000000 16 O 3.066320 5.149119 6.453239 4.102615 1.463981 17 O 1.427142 4.047000 5.851349 1.985167 1.687283 18 H 4.022219 5.494056 5.856797 4.939458 2.416683 19 H 1.111925 2.817156 4.908539 1.814012 3.009729 16 17 18 19 16 O 0.000000 17 O 2.581412 0.000000 18 H 2.877272 3.614923 0.000000 19 H 2.884574 2.060566 4.510976 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 -2.958087 -0.860436 -0.129032 2 6 0 -1.718918 -1.443686 0.126769 3 6 0 -0.559117 -0.652361 0.244144 4 6 0 -0.662763 0.741118 0.100161 5 6 0 -1.917986 1.319773 -0.159715 6 6 0 -3.059540 0.528567 -0.272097 7 1 0 0.801028 -1.537333 1.633663 8 1 0 -3.846239 -1.483709 -0.219590 9 1 0 -1.645934 -2.524725 0.234414 10 6 0 0.727529 -1.342389 0.543824 11 6 0 0.512381 1.679112 0.170722 12 1 0 -1.999959 2.400180 -0.276944 13 1 0 -4.025601 0.987697 -0.472692 14 1 0 0.330751 2.516522 0.877995 15 16 0 2.201761 -0.385684 0.059527 16 8 0 2.225114 -0.319147 -1.402754 17 8 0 1.707705 1.098753 0.691413 18 1 0 0.770558 -2.332965 0.048967 19 1 0 0.743679 2.090234 -0.836183 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488337 0.7369308 0.6156008 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 343.1226146353 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\dk1814\Desktop\TS\Exercise 3\endoproduct.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=1902523. 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) = -0.780082698051E-01 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.86D+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=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=3.56D-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=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-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 -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119040 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201218 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896944 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092859 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142135 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158018 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.805158 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847929 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606978 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019426 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852360 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844778 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784076 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691589 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572253 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807122 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852898 Mulliken charges: 1 1 C -0.119040 2 C -0.201218 3 C 0.103056 4 C -0.092859 5 C -0.142135 6 C -0.158018 7 H 0.194842 8 H 0.145599 9 H 0.152071 10 C -0.606978 11 C -0.019426 12 H 0.147640 13 H 0.149182 14 H 0.155222 15 S 1.215924 16 O -0.691589 17 O -0.572253 18 H 0.192878 19 H 0.147102 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026559 2 C -0.049147 3 C 0.103056 4 C -0.092859 5 C 0.005505 6 C -0.008836 10 C -0.219258 11 C 0.282898 15 S 1.215924 16 O -0.691589 17 O -0.572253 APT charges: 1 1 C -0.133475 2 C -0.242683 3 C 0.192384 4 C -0.109858 5 C -0.124387 6 C -0.241848 7 H 0.200786 8 H 0.180705 9 H 0.178503 10 C -0.813825 11 C 0.083892 12 H 0.170478 13 H 0.188374 14 H 0.131722 15 S 1.564334 16 O -0.775188 17 O -0.781137 18 H 0.217861 19 H 0.113374 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047229 2 C -0.064179 3 C 0.192384 4 C -0.109858 5 C 0.046091 6 C -0.053473 10 C -0.395178 11 C 0.328988 15 S 1.564334 16 O -0.775188 17 O -0.781137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4428 Y= -0.9231 Z= 2.6668 Tot= 3.1695 N-N= 3.431226146353D+02 E-N=-6.145757895037D+02 KE=-3.440785784929D+01 Exact polarizability: 119.843 0.596 102.527 1.171 -0.675 50.091 Approx polarizability: 87.923 -0.839 93.851 2.990 -0.607 44.292 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.7011 -0.6302 -0.1314 0.1252 0.8827 1.1254 Low frequencies --- 27.8831 97.2420 141.3314 Diagonal vibrational polarizability: 184.9047571 48.9489845 59.0207993 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 -- 27.8830 97.2420 141.3314 Red. masses -- 4.1165 5.3640 2.9706 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7005 9.0823 11.3933 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 0.12 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 0.28 -0.05 0.01 0.15 9 1 -0.06 0.01 0.02 -0.09 0.02 0.41 -0.05 0.03 0.21 10 6 -0.02 -0.06 -0.21 0.01 -0.07 -0.06 -0.01 -0.01 -0.11 11 6 0.00 -0.04 -0.19 0.06 -0.05 0.01 -0.08 0.05 0.22 12 1 -0.03 0.01 0.03 0.14 -0.05 -0.42 -0.01 -0.02 -0.18 13 1 -0.07 0.04 0.22 0.09 0.00 -0.27 0.00 -0.02 -0.19 14 1 -0.01 0.11 -0.37 0.00 -0.03 -0.04 -0.10 -0.19 0.50 15 16 0.03 0.00 0.08 -0.01 -0.02 -0.03 0.01 0.02 -0.03 16 8 0.25 0.06 0.08 -0.14 0.29 -0.03 0.18 -0.11 -0.03 17 8 -0.08 -0.01 0.02 -0.03 -0.10 0.19 0.02 0.01 -0.06 18 1 -0.01 0.05 -0.43 -0.02 -0.02 -0.16 -0.03 0.06 -0.25 19 1 0.09 -0.24 -0.26 0.20 -0.10 0.02 -0.17 0.39 0.34 4 5 6 A A A Frequencies -- 225.4761 254.8587 294.3916 Red. masses -- 3.1025 3.3809 7.3354 Frc consts -- 0.0929 0.1294 0.3746 IR Inten -- 5.3585 3.3148 19.6027 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 -0.16 -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 6 0.01 -0.03 -0.08 0.00 -0.06 0.01 0.03 0.07 -0.02 12 1 -0.04 0.03 0.28 -0.07 0.01 -0.02 -0.24 0.06 0.05 13 1 0.06 -0.02 -0.38 -0.07 -0.01 0.03 -0.07 -0.19 -0.06 14 1 0.11 0.15 -0.27 0.04 -0.05 0.02 0.08 0.23 -0.21 15 16 0.00 -0.01 -0.02 0.04 -0.07 -0.08 0.03 0.03 -0.07 16 8 0.06 0.05 -0.02 0.22 0.13 -0.06 -0.03 -0.28 -0.09 17 8 0.01 0.01 -0.05 -0.03 -0.11 0.03 -0.23 -0.18 0.32 18 1 -0.07 0.05 -0.22 -0.05 -0.08 0.61 -0.06 0.11 -0.17 19 1 -0.05 -0.27 -0.20 0.03 -0.06 0.02 0.29 -0.16 -0.05 7 8 9 A A A Frequencies -- 338.9661 393.0078 410.1125 Red. masses -- 5.8835 9.0046 2.4855 Frc consts -- 0.3983 0.8194 0.2463 IR Inten -- 20.3469 26.3006 12.1186 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 6 -0.07 -0.13 -0.01 -0.09 0.17 -0.05 0.01 -0.03 0.00 12 1 0.28 -0.01 0.05 0.25 0.03 -0.11 0.06 -0.05 -0.54 13 1 0.08 0.26 -0.02 0.18 0.07 0.24 -0.03 -0.01 0.05 14 1 -0.20 -0.02 -0.18 -0.16 0.14 -0.03 0.12 0.14 -0.17 15 16 0.07 0.19 -0.06 -0.31 -0.01 -0.07 0.01 0.00 -0.01 16 8 0.02 -0.16 -0.08 0.22 0.02 -0.04 0.01 0.00 -0.01 17 8 -0.10 0.02 0.16 -0.25 0.01 -0.01 0.02 0.00 0.00 18 1 0.26 -0.04 0.18 -0.07 -0.24 0.19 -0.06 0.08 -0.18 19 1 -0.04 -0.26 -0.07 -0.09 0.24 -0.01 -0.05 -0.26 -0.12 10 11 12 A A A Frequencies -- 437.0457 454.8035 568.7226 Red. masses -- 6.2523 2.7005 6.2539 Frc consts -- 0.7036 0.3291 1.1918 IR Inten -- 21.7278 1.4299 1.5824 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 -0.13 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 6 -0.21 -0.03 -0.02 -0.06 0.01 0.00 0.08 0.16 -0.02 12 1 0.05 0.07 -0.12 0.00 0.06 0.23 -0.06 -0.26 0.17 13 1 -0.15 0.09 0.24 0.10 -0.04 -0.56 -0.14 0.14 -0.14 14 1 -0.16 -0.22 0.25 0.02 0.08 -0.07 0.02 0.15 -0.03 15 16 0.16 -0.06 0.04 0.00 -0.02 0.01 -0.01 -0.01 -0.03 16 8 -0.09 0.07 0.04 -0.01 0.01 0.02 0.03 0.00 -0.03 17 8 -0.22 -0.13 -0.17 -0.07 -0.01 -0.05 0.01 0.06 0.06 18 1 0.08 -0.04 -0.09 0.07 -0.10 0.16 0.06 -0.21 0.12 19 1 -0.28 0.24 0.08 -0.14 -0.09 -0.07 0.14 0.18 0.01 13 14 15 A A A Frequencies -- 613.8973 639.1998 663.1853 Red. masses -- 6.2127 3.4200 5.8251 Frc consts -- 1.3795 0.8233 1.5095 IR Inten -- 36.0370 26.2237 68.2232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.12 0.01 0.02 0.01 0.08 -0.02 0.00 -0.06 2 6 -0.15 -0.04 -0.05 0.03 -0.01 -0.08 0.02 0.10 0.06 3 6 -0.14 0.03 0.09 -0.03 0.03 0.19 0.08 0.00 -0.19 4 6 0.17 0.06 0.02 0.00 -0.02 -0.22 0.01 0.04 0.19 5 6 0.18 -0.07 0.07 -0.05 0.05 0.07 0.02 -0.07 -0.05 6 6 0.19 -0.10 0.02 -0.01 0.00 -0.08 -0.05 -0.02 0.05 7 1 -0.05 0.07 -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 6 0.03 0.24 -0.07 0.06 -0.12 -0.04 0.08 -0.08 0.03 12 1 0.07 -0.08 0.04 -0.10 0.07 0.39 0.05 -0.09 -0.32 13 1 0.30 0.09 -0.10 -0.02 -0.06 -0.20 -0.04 0.04 0.13 14 1 0.13 0.07 0.18 0.00 -0.32 0.19 0.46 -0.01 0.02 15 16 0.13 0.02 0.02 -0.05 0.10 0.01 -0.09 0.18 0.05 16 8 -0.05 0.02 0.02 0.02 0.01 0.00 0.00 0.01 0.05 17 8 -0.21 -0.17 -0.10 0.07 -0.14 -0.04 0.03 -0.32 -0.17 18 1 -0.12 0.12 -0.07 -0.06 0.15 -0.23 0.17 -0.10 0.20 19 1 0.03 0.48 0.05 0.19 0.14 0.10 0.03 -0.23 -0.06 16 17 18 A A A Frequencies -- 746.9470 792.7585 828.0910 Red. masses -- 4.9296 1.2672 4.6025 Frc consts -- 1.6205 0.4692 1.8595 IR Inten -- 22.7534 47.8317 13.0674 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 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 -0.04 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 6 -0.01 -0.06 -0.02 0.02 0.02 -0.03 -0.12 -0.24 0.03 12 1 0.17 -0.15 -0.03 0.03 -0.02 -0.36 0.01 0.08 -0.17 13 1 0.03 0.13 -0.18 0.05 -0.07 -0.53 0.31 -0.02 -0.25 14 1 -0.11 -0.15 0.07 -0.03 -0.06 0.06 -0.26 -0.22 -0.01 15 16 -0.12 -0.08 0.04 0.01 0.01 0.00 -0.02 -0.01 -0.01 16 8 -0.02 -0.01 0.06 0.00 0.00 0.01 0.01 0.00 -0.01 17 8 -0.03 -0.03 -0.02 0.01 0.00 0.01 -0.02 0.06 0.00 18 1 0.22 0.32 -0.15 -0.01 -0.15 0.17 -0.02 0.04 -0.07 19 1 -0.02 0.06 0.03 0.07 0.13 0.04 -0.18 -0.24 -0.01 19 20 21 A A A Frequencies -- 854.8475 873.4838 897.5030 Red. masses -- 1.9675 2.7178 1.4065 Frc consts -- 0.8471 1.2217 0.6675 IR Inten -- 41.3113 16.6081 10.1551 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 -0.02 8 1 0.10 -0.01 -0.11 -0.16 0.07 -0.05 -0.05 0.02 0.43 9 1 0.00 0.02 0.20 -0.19 -0.07 0.25 -0.06 0.06 0.51 10 6 -0.10 0.10 0.15 0.22 0.03 0.11 -0.02 -0.02 -0.05 11 6 -0.02 -0.02 -0.01 0.06 0.11 0.00 0.01 -0.03 -0.06 12 1 0.15 -0.12 -0.26 -0.11 0.10 -0.32 0.09 -0.05 -0.53 13 1 0.03 0.03 -0.31 0.03 -0.08 -0.26 0.03 -0.02 -0.18 14 1 -0.05 -0.04 0.01 0.16 0.12 -0.01 -0.11 -0.19 0.12 15 16 0.02 -0.01 -0.01 -0.04 -0.03 0.00 0.00 0.01 0.00 16 8 0.02 0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.02 17 8 -0.03 0.00 0.00 0.02 -0.03 0.00 0.00 0.01 0.02 18 1 -0.02 0.33 -0.40 0.43 0.16 -0.22 -0.12 -0.10 0.11 19 1 -0.04 0.00 0.00 0.12 0.08 0.01 0.04 0.19 0.05 22 23 24 A A A Frequencies -- 943.8508 971.1626 984.4277 Red. masses -- 1.6089 1.7346 1.7162 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2870 8.7299 0.4706 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 6 -0.04 0.03 0.11 -0.05 0.04 0.13 0.02 -0.01 -0.05 12 1 -0.03 0.01 0.29 0.08 -0.05 -0.43 -0.08 0.05 0.43 13 1 0.09 -0.03 -0.50 0.02 0.02 -0.01 0.09 -0.06 -0.58 14 1 0.12 0.29 -0.22 0.10 0.33 -0.25 -0.03 -0.12 0.09 15 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 -0.01 -0.03 0.01 -0.02 -0.03 0.00 0.01 0.01 18 1 -0.15 -0.04 0.05 0.01 0.01 0.00 0.06 0.00 0.00 19 1 -0.05 -0.35 -0.08 -0.01 -0.38 -0.08 -0.01 0.14 0.03 25 26 27 A A A Frequencies -- 1057.9963 1070.2359 1092.8623 Red. masses -- 2.3407 5.3133 1.7061 Frc consts -- 1.5437 3.5857 1.2006 IR Inten -- 94.6347 124.9423 40.1133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.00 0.05 -0.18 0.02 -0.01 0.05 -0.01 2 6 0.08 0.04 -0.02 -0.17 -0.05 -0.03 0.04 0.00 0.03 3 6 -0.06 -0.07 0.09 0.11 0.17 0.03 -0.02 -0.04 -0.07 4 6 -0.05 0.05 -0.03 0.12 -0.16 0.02 -0.04 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 0.12 0.05 -0.15 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 -0.04 -0.01 0.01 0.03 11 6 -0.02 0.00 0.00 -0.06 0.08 -0.02 -0.01 -0.01 -0.01 12 1 -0.15 -0.01 0.01 0.40 0.05 0.06 -0.13 -0.04 -0.03 13 1 0.07 0.09 0.00 -0.17 -0.25 0.00 0.07 0.11 0.00 14 1 0.06 0.01 0.01 -0.08 0.04 -0.03 0.07 -0.04 0.05 15 16 0.00 -0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 16 8 0.01 0.01 -0.19 0.01 0.01 -0.27 0.00 0.00 -0.13 17 8 0.01 0.00 0.00 0.05 -0.05 0.02 0.00 0.00 0.00 18 1 0.58 -0.05 0.08 -0.16 -0.09 0.13 -0.59 -0.01 -0.02 19 1 0.03 -0.01 0.01 -0.06 -0.06 -0.06 -0.02 0.01 0.00 28 29 30 A A A Frequencies -- 1114.5376 1151.5022 1155.3998 Red. masses -- 5.7752 1.2208 1.3540 Frc consts -- 4.2267 0.9538 1.0649 IR Inten -- 37.1424 4.8638 4.0896 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 0.01 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 0.05 -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 0.00 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 6 0.33 -0.26 0.15 0.00 0.04 -0.03 -0.02 0.02 0.00 12 1 0.07 0.01 -0.03 0.28 0.07 0.01 0.39 0.09 0.06 13 1 -0.07 0.07 -0.02 -0.08 -0.15 0.00 0.16 0.52 -0.02 14 1 0.61 -0.10 0.18 0.58 0.00 0.17 -0.16 0.01 -0.04 15 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 17 8 -0.28 0.18 -0.09 0.01 0.00 0.05 0.01 -0.01 -0.01 18 1 0.03 -0.10 0.12 0.01 0.05 -0.07 0.02 0.00 -0.01 19 1 -0.26 -0.10 0.00 -0.59 0.07 -0.14 0.19 -0.01 0.04 31 32 33 A A A Frequencies -- 1162.5018 1204.4247 1234.9961 Red. masses -- 1.3675 1.1580 1.1517 Frc consts -- 1.0888 0.9897 1.0349 IR Inten -- 22.1979 39.4081 44.0588 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 0.08 -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 6 -0.07 -0.01 -0.04 -0.01 -0.01 0.00 0.02 -0.01 0.01 12 1 -0.26 -0.09 -0.05 -0.05 -0.01 -0.01 -0.28 -0.01 -0.04 13 1 0.24 0.48 -0.01 -0.07 -0.15 0.00 0.19 0.39 0.00 14 1 0.29 -0.07 0.13 -0.03 0.01 -0.02 0.01 0.05 -0.07 15 16 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 16 8 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.04 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.10 -0.04 0.06 0.45 0.22 -0.46 -0.27 0.16 -0.39 19 1 -0.42 0.00 -0.11 0.02 0.01 0.01 -0.04 0.08 0.03 34 35 36 A A A Frequencies -- 1242.6977 1245.3278 1275.8292 Red. masses -- 1.1659 1.2198 1.4352 Frc consts -- 1.0608 1.1146 1.3764 IR Inten -- 19.1691 4.0711 45.5657 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 0.32 0.00 0.05 10 6 -0.01 0.00 0.00 0.02 -0.01 0.01 0.10 -0.02 0.02 11 6 0.01 0.05 0.00 0.03 0.07 -0.01 0.00 -0.01 0.00 12 1 -0.27 -0.02 -0.04 0.29 0.03 0.05 -0.20 0.01 -0.04 13 1 0.04 0.08 0.00 -0.03 -0.06 0.00 -0.22 -0.35 0.00 14 1 -0.27 -0.31 0.33 0.00 -0.30 0.42 -0.41 0.01 -0.14 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.03 -0.04 0.01 18 1 0.25 -0.04 0.11 -0.27 0.08 -0.21 -0.35 0.03 -0.12 19 1 -0.14 -0.48 -0.25 0.18 -0.47 -0.18 -0.48 0.03 -0.10 37 38 39 A A A Frequencies -- 1282.1247 1304.2947 1347.7942 Red. masses -- 2.0793 1.3124 4.2170 Frc consts -- 2.0139 1.3154 4.5134 IR Inten -- 33.0583 16.4717 1.8369 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 0.01 -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 0.17 -0.07 9 1 0.60 0.10 0.09 -0.34 -0.03 -0.05 -0.42 -0.15 -0.05 10 6 -0.09 0.07 -0.02 -0.06 0.01 -0.01 -0.17 0.07 -0.03 11 6 0.14 0.07 0.03 0.11 0.02 0.03 -0.13 -0.06 -0.02 12 1 -0.65 -0.02 -0.11 0.33 0.04 0.05 -0.45 0.10 -0.08 13 1 0.08 0.16 0.00 0.09 0.18 0.00 -0.24 -0.11 -0.03 14 1 -0.09 0.04 -0.02 -0.52 0.05 -0.20 0.14 -0.07 0.09 15 16 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 -0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 0.01 0.00 18 1 -0.09 -0.01 0.09 0.18 0.00 0.04 0.13 0.03 0.03 19 1 -0.05 -0.01 -0.03 -0.50 0.07 -0.09 0.14 -0.09 0.01 40 41 42 A A A Frequencies -- 1477.8462 1535.3134 1645.1215 Red. masses -- 4.6887 4.9088 10.4015 Frc consts -- 6.0334 6.8173 16.5861 IR Inten -- 18.5134 35.4994 0.9196 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 0.19 0.00 2 6 0.01 0.18 -0.02 -0.20 -0.08 -0.03 -0.26 -0.13 -0.03 3 6 -0.24 -0.11 -0.03 0.23 -0.16 0.05 0.17 0.44 -0.01 4 6 0.26 -0.05 0.05 0.17 0.19 0.01 -0.11 -0.32 0.01 5 6 -0.06 0.17 -0.03 -0.20 0.04 -0.04 0.34 0.19 0.04 6 6 -0.17 -0.17 -0.01 0.04 -0.22 0.03 -0.26 -0.40 -0.01 7 1 -0.03 -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 6 -0.07 -0.01 -0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 12 1 0.09 0.15 0.00 0.48 0.09 0.07 -0.18 0.07 -0.03 13 1 0.17 0.52 -0.02 0.18 0.15 0.02 0.02 0.14 -0.01 14 1 0.07 -0.02 0.05 -0.11 -0.05 0.02 0.12 0.04 -0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.00 0.00 -0.09 0.02 -0.03 0.20 0.00 0.04 19 1 0.06 -0.04 -0.01 -0.08 -0.06 -0.04 0.08 0.05 0.06 43 44 45 A A A Frequencies -- 1647.6740 2647.9859 2663.5502 Red. masses -- 10.6687 1.0840 1.0861 Frc consts -- 17.0650 4.4783 4.5398 IR Inten -- 16.7694 51.2257 102.2789 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 0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.26 -0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.35 0.06 -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 6 0.00 0.03 0.00 0.02 -0.01 -0.08 0.00 0.00 0.00 12 1 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.15 0.03 0.01 -0.09 0.45 0.33 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.08 0.00 0.05 0.00 0.00 0.00 -0.04 0.62 0.27 19 1 0.10 0.01 0.02 -0.17 -0.34 0.73 0.00 0.00 0.01 46 47 48 A A A Frequencies -- 2711.6307 2732.1242 2747.7610 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5288 4.6095 4.7578 IR Inten -- 65.6044 102.8147 26.1242 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 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 0.01 0.00 -0.01 0.00 -0.05 0.61 -0.07 13 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.45 -0.22 0.09 14 1 -0.15 0.62 0.51 -0.01 0.03 0.02 0.00 0.02 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 0.02 0.03 -0.64 -0.33 0.00 0.04 0.02 19 1 0.12 0.20 -0.52 0.01 0.01 -0.02 0.00 0.01 -0.02 49 50 51 A A A Frequencies -- 2752.4897 2757.7634 2767.2947 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2518 205.9935 130.5949 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.63 -0.07 -0.02 0.30 -0.03 0.03 -0.33 0.04 13 1 0.10 -0.05 0.02 -0.53 0.25 -0.11 0.54 -0.26 0.11 14 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 0.05 0.02 19 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.870122448.996992931.67471 X 0.99998 0.00115 0.00654 Y -0.00098 0.99966 -0.02609 Z -0.00657 0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14883 0.73693 0.61560 Zero-point vibrational energy 355783.0 (Joules/Mol) 85.03418 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.12 139.91 203.34 324.41 366.68 (Kelvin) 423.56 487.70 565.45 590.06 628.81 654.36 818.26 883.26 919.66 954.17 1074.69 1140.60 1191.44 1229.93 1256.75 1291.30 1357.99 1397.28 1416.37 1522.22 1539.83 1572.38 1603.57 1656.75 1662.36 1672.58 1732.90 1776.88 1787.96 1791.75 1835.63 1844.69 1876.59 1939.17 2126.29 2208.97 2366.96 2370.63 3809.86 3832.25 3901.43 3930.91 3953.41 3960.21 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099706 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021698 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.340 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.896 Vibration 1 0.593 1.984 5.975 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 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 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137600D-45 -45.861381 -105.599733 Total V=0 0.294464D+17 16.469032 37.921348 Vib (Bot) 0.182852D-59 -59.737900 -137.551597 Vib (Bot) 1 0.742633D+01 0.870774 2.005032 Vib (Bot) 2 0.211159D+01 0.324611 0.747443 Vib (Bot) 3 0.143820D+01 0.157818 0.363390 Vib (Bot) 4 0.875236D+00 -0.057875 -0.133261 Vib (Bot) 5 0.764027D+00 -0.116892 -0.269153 Vib (Bot) 6 0.648024D+00 -0.188409 -0.433828 Vib (Bot) 7 0.548156D+00 -0.261096 -0.601196 Vib (Bot) 8 0.455828D+00 -0.341199 -0.785641 Vib (Bot) 9 0.431363D+00 -0.365157 -0.840806 Vib (Bot) 10 0.396473D+00 -0.401786 -0.925147 Vib (Bot) 11 0.375584D+00 -0.425293 -0.979272 Vib (Bot) 12 0.270957D+00 -0.567099 -1.305794 Vib (Bot) 13 0.239750D+00 -0.620242 -1.428160 Vib (V=0) 0.391303D+03 2.592513 5.969483 Vib (V=0) 1 0.794314D+01 0.899992 2.072309 Vib (V=0) 2 0.266998D+01 0.426509 0.982073 Vib (V=0) 3 0.202263D+01 0.305917 0.704400 Vib (V=0) 4 0.150799D+01 0.178398 0.410776 Vib (V=0) 5 0.141309D+01 0.150170 0.345780 Vib (V=0) 6 0.131850D+01 0.120079 0.276491 Vib (V=0) 7 0.124194D+01 0.094101 0.216675 Vib (V=0) 8 0.117659D+01 0.070626 0.162623 Vib (V=0) 9 0.116036D+01 0.064592 0.148729 Vib (V=0) 10 0.113812D+01 0.056186 0.129374 Vib (V=0) 11 0.112535D+01 0.051288 0.118095 Vib (V=0) 12 0.106870D+01 0.028855 0.066441 Vib (V=0) 13 0.105451D+01 0.023050 0.053075 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879032D+06 5.944004 13.686576 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006945 0.000006144 -0.000001175 2 6 0.000010467 0.000001047 0.000000746 3 6 -0.000004510 -0.000010125 0.000001743 4 6 -0.000003653 0.000008000 -0.000002287 5 6 0.000007877 0.000001417 0.000000397 6 6 -0.000003355 -0.000008041 0.000000424 7 1 0.000000564 -0.000001034 -0.000000093 8 1 0.000000519 -0.000000915 0.000000122 9 1 -0.000001026 -0.000000139 0.000000429 10 6 0.000000216 0.000001743 -0.000003882 11 6 0.000000886 0.000000117 0.000002129 12 1 -0.000000795 0.000000172 0.000000057 13 1 -0.000000255 0.000001063 -0.000000121 14 1 -0.000000233 0.000000922 -0.000000370 15 16 0.000004104 0.000003505 0.000008229 16 8 -0.000001160 -0.000000781 -0.000004986 17 8 -0.000000383 -0.000001343 -0.000002788 18 1 -0.000002063 -0.000002925 0.000001475 19 1 -0.000000256 0.000001173 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010467 RMS 0.000003572 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006997 RMS 0.000001574 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 --- 0.00033 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07471 0.08149 0.08910 0.09104 Eigenvalues --- 0.09384 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15869 0.16009 Eigenvalues --- 0.16695 0.19258 0.20706 0.24243 0.24998 Eigenvalues --- 0.25242 0.25460 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37865 0.40882 Eigenvalues --- 0.48204 0.49710 0.52467 0.53123 0.53999 Eigenvalues --- 0.68856 Angle between quadratic step and forces= 75.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63287 0.00001 0.00000 0.00003 0.00003 2.63290 R2 2.64568 0.00000 0.00000 -0.00003 -0.00003 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66251 0.00000 0.00000 -0.00003 -0.00003 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65455 0.00001 0.00000 0.00003 0.00003 2.65458 R7 2.81652 0.00000 0.00000 0.00000 0.00000 2.81652 R8 2.65771 0.00000 0.00000 -0.00002 -0.00002 2.65769 R9 2.84451 0.00000 0.00000 0.00000 0.00000 2.84451 R10 2.63329 0.00001 0.00000 0.00003 0.00003 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 R14 3.44490 0.00000 0.00000 0.00000 0.00000 3.44490 R15 2.09408 0.00000 0.00000 0.00001 0.00001 2.09409 R16 2.09962 0.00000 0.00000 0.00000 0.00000 2.09963 R17 2.69691 0.00000 0.00000 0.00000 0.00000 2.69690 R18 2.10123 0.00000 0.00000 0.00000 0.00000 2.10124 R19 2.76652 0.00001 0.00000 0.00001 0.00001 2.76654 R20 3.18850 0.00000 0.00000 -0.00002 -0.00002 3.18848 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09571 0.00000 0.00000 -0.00002 -0.00002 2.09569 A3 2.09477 0.00000 0.00000 0.00002 0.00002 2.09479 A4 2.10867 0.00000 0.00000 0.00000 0.00000 2.10868 A5 2.08679 0.00000 0.00000 -0.00002 -0.00002 2.08676 A6 2.08772 0.00000 0.00000 0.00002 0.00002 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05708 0.00000 0.00000 -0.00001 -0.00001 2.05707 A9 2.14548 0.00000 0.00000 0.00001 0.00001 2.14548 A10 2.08626 0.00000 0.00000 -0.00001 -0.00001 2.08626 A11 2.16006 0.00000 0.00000 0.00000 0.00000 2.16006 A12 2.03650 0.00000 0.00000 0.00001 0.00001 2.03651 A13 2.10882 0.00000 0.00000 0.00001 0.00001 2.10883 A14 2.08851 0.00000 0.00000 0.00001 0.00001 2.08852 A15 2.08586 0.00000 0.00000 -0.00002 -0.00002 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09640 0.00000 0.00000 0.00002 0.00002 2.09642 A18 2.09733 0.00000 0.00000 -0.00002 -0.00002 2.09731 A19 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A20 1.98421 0.00000 0.00000 0.00004 0.00004 1.98425 A21 1.93648 0.00000 0.00000 -0.00003 -0.00003 1.93645 A22 1.87504 0.00000 0.00000 -0.00001 -0.00001 1.87503 A23 1.85355 0.00000 0.00000 -0.00003 -0.00003 1.85352 A24 1.89557 0.00000 0.00000 0.00002 0.00002 1.89559 A25 1.95183 0.00000 0.00000 0.00000 0.00000 1.95183 A26 2.00158 0.00000 0.00000 0.00000 0.00000 2.00157 A27 1.92874 0.00000 0.00000 0.00001 0.00001 1.92875 A28 1.78356 0.00000 0.00000 0.00000 0.00000 1.78357 A29 1.90899 0.00000 0.00000 -0.00002 -0.00002 1.90897 A30 1.88233 0.00000 0.00000 0.00000 0.00000 1.88234 A31 1.87770 0.00000 0.00000 -0.00003 -0.00003 1.87767 A32 1.69655 0.00000 0.00000 0.00003 0.00003 1.69659 A33 1.91638 0.00000 0.00000 0.00000 0.00000 1.91639 A34 2.05599 0.00000 0.00000 0.00004 0.00004 2.05603 D1 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00024 D2 -3.13877 0.00000 0.00000 -0.00001 -0.00001 -3.13877 D3 3.13924 0.00000 0.00000 -0.00001 -0.00001 3.13924 D4 0.00071 0.00000 0.00000 -0.00001 -0.00001 0.00070 D5 0.00187 0.00000 0.00000 -0.00002 -0.00002 0.00185 D6 3.14079 0.00000 0.00000 -0.00001 -0.00001 3.14078 D7 -3.13760 0.00000 0.00000 -0.00002 -0.00002 -3.13762 D8 0.00131 0.00000 0.00000 -0.00001 -0.00001 0.00131 D9 0.00011 0.00000 0.00000 0.00003 0.00003 0.00014 D10 3.12192 0.00000 0.00000 0.00003 0.00003 3.12195 D11 3.13864 0.00000 0.00000 0.00003 0.00003 3.13867 D12 -0.02274 0.00000 0.00000 0.00004 0.00004 -0.02270 D13 -0.00161 0.00000 0.00000 -0.00003 -0.00003 -0.00164 D14 -3.11335 0.00000 0.00000 -0.00005 -0.00005 -3.11340 D15 -3.12237 0.00000 0.00000 -0.00004 -0.00004 -3.12240 D16 0.04908 0.00000 0.00000 -0.00006 -0.00006 0.04902 D17 -1.42696 0.00000 0.00000 0.00016 0.00016 -1.42680 D18 2.75739 0.00000 0.00000 0.00015 0.00015 2.75754 D19 0.61486 0.00000 0.00000 0.00011 0.00011 0.61497 D20 1.69406 0.00000 0.00000 0.00017 0.00017 1.69423 D21 -0.40477 0.00000 0.00000 0.00015 0.00015 -0.40462 D22 -2.54731 0.00000 0.00000 0.00012 0.00012 -2.54719 D23 0.00329 0.00000 0.00000 0.00001 0.00001 0.00330 D24 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D25 3.11711 0.00000 0.00000 0.00003 0.00003 3.11714 D26 -0.02225 0.00000 0.00000 0.00002 0.00002 -0.02222 D27 -2.25505 0.00000 0.00000 -0.00003 -0.00003 -2.25507 D28 -0.23481 0.00000 0.00000 -0.00002 -0.00002 -0.23484 D29 1.89703 0.00000 0.00000 -0.00001 -0.00001 1.89702 D30 0.91561 0.00000 0.00000 -0.00005 -0.00005 0.91557 D31 2.93585 0.00000 0.00000 -0.00004 -0.00004 2.93580 D32 -1.21550 0.00000 0.00000 -0.00003 -0.00003 -1.21553 D33 -0.00342 0.00000 0.00000 0.00002 0.00002 -0.00340 D34 3.14085 0.00000 0.00000 0.00001 0.00001 3.14086 D35 3.13594 0.00000 0.00000 0.00002 0.00002 3.13596 D36 -0.00298 0.00000 0.00000 0.00001 0.00001 -0.00297 D37 -1.18379 0.00000 0.00000 -0.00016 -0.00016 -1.18395 D38 0.79662 0.00000 0.00000 -0.00015 -0.00015 0.79646 D39 2.97901 0.00000 0.00000 -0.00018 -0.00018 2.97883 D40 -1.32377 0.00000 0.00000 -0.00017 -0.00017 -1.32395 D41 0.98106 0.00000 0.00000 -0.00015 -0.00015 0.98091 D42 2.96147 0.00000 0.00000 -0.00014 -0.00014 2.96132 D43 0.84756 0.00000 0.00000 0.00000 0.00000 0.84757 D44 2.96287 0.00000 0.00000 0.00001 0.00001 2.96287 D45 -1.30927 0.00000 0.00000 -0.00001 -0.00001 -1.30928 D46 -1.06462 0.00000 0.00000 0.00008 0.00008 -1.06454 D47 0.88429 0.00000 0.00000 0.00007 0.00007 0.88435 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000369 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-1.102731D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,15) 1.823 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1081 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,17) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,16) 1.464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.6873 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9034 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0752 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0212 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.818 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.564 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6178 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2009 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.862 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9268 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5341 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7625 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6827 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8265 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6626 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5108 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7168 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1147 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1683 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6343 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.687 -DE/DX = 0.0 ! ! A21 A(3,10,18) 110.9518 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.4321 -DE/DX = 0.0 ! ! A23 A(7,10,18) 106.2003 -DE/DX = 0.0 ! ! A24 A(15,10,18) 108.608 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8317 -DE/DX = 0.0 ! ! A26 A(4,11,17) 114.6818 -DE/DX = 0.0 ! ! A27 A(4,11,19) 110.5087 -DE/DX = 0.0 ! ! A28 A(14,11,17) 102.1906 -DE/DX = 0.0 ! ! A29 A(14,11,19) 109.3768 -DE/DX = 0.0 ! ! A30 A(17,11,19) 107.8496 -DE/DX = 0.0 ! ! A31 A(10,15,16) 107.5843 -DE/DX = 0.0 ! ! A32 A(10,15,17) 97.2054 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.8007 -DE/DX = 0.0 ! ! A34 A(11,17,15) 117.7997 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0134 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8381 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8653 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0406 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1074 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.954 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7714 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0753 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0063 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.8728 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8309 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.3026 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0923 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.3819 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.8984 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.812 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -81.7585 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 157.987 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) 35.2289 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 97.0626 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -23.1918 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) -145.9499 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1886 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6832 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.5972 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2746 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -129.2047 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) -13.4538 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 108.6917 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 52.4608 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) 168.2117 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -69.6428 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.196 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9575 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.6761 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1705 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -67.826 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 45.6428 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 170.6846 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -75.8467 -DE/DX = 0.0 ! ! D41 D(18,10,15,16) 56.2108 -DE/DX = 0.0 ! ! D42 D(18,10,15,17) 169.6795 -DE/DX = 0.0 ! ! D43 D(4,11,17,15) 48.5618 -DE/DX = 0.0 ! ! D44 D(14,11,17,15) 169.7598 -DE/DX = 0.0 ! ! D45 D(19,11,17,15) -75.0156 -DE/DX = 0.0 ! ! D46 D(10,15,17,11) -60.9982 -DE/DX = 0.0 ! ! D47 D(16,15,17,11) 50.6661 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-101|Freq|RPM6|ZDO|C8H8O2S1|DK1814|02-Feb-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-3.3060961643,-1.2801469222,0.5175052293|C,- 1.9993139263,-1.7271773296,0.7009107171|C,-0.9142963655,-0.8305169321, 0.6388952376|C,-1.1624233886,0.5292990851,0.3887103124|C,-2.4850473132 ,0.9699975968,0.2031971907|C,-3.5515428129,0.0755042265,0.2683966841|H ,0.6412261159,-1.4612128859,1.9604489251|H,-4.1353938977,-1.9840066637 ,0.5657825742|H,-1.8145377996,-2.783122277,0.8916935607|C,0.4535992393 ,-1.3752616807,0.8702366949|C,-0.0802861929,1.5684345748,0.266432736|H ,-2.6795213889,2.0236449503,0.0038286157|H,-4.5708405009,0.4282917481, 0.1238785388|H,-0.2776697284,2.4488137729,0.9148564891|S,1.7815388206, 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IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 14:33:05 2017.