Entering Link 1 = C:\G09W\l1.exe PID= 13624. 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 15-Dec-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Ch elotropic\second_chelo_products_opt_PM6.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 -4.35394 -1.57311 0.05693 C -2.83705 -1.57311 0.05693 C -2.25933 -0.17046 0.05693 C -3.17222 0.81018 0.76214 C -4.51095 0.93111 0.05858 C -4.91514 -0.35306 -0.64117 H -4.544 -0.33574 -1.69993 H -2.68053 1.8162 0.81098 H -4.46777 1.7594 -0.69634 H -4.72977 -2.50154 -0.44637 S -3.82233 -0.70309 1.82047 O -2.71232 -1.50956 2.77251 O -5.03643 -0.40294 2.92717 C -0.91043 0.20927 -0.58171 C -1.9802 -2.85272 0.05693 H 0.00527 -0.07362 -0.10593 H -0.8889 0.75601 -1.50123 H -0.91256 -2.78167 0.05693 H -2.45249 -3.81284 0.05693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5169 estimate D2E/DX2 ! ! R2 R(1,6) 1.5135 estimate D2E/DX2 ! ! R3 R(1,10) 1.121 estimate D2E/DX2 ! ! R4 R(1,11) 2.0371 estimate D2E/DX2 ! ! R5 R(2,3) 1.517 estimate D2E/DX2 ! ! R6 R(2,15) 1.54 estimate D2E/DX2 ! ! R7 R(3,4) 1.514 estimate D2E/DX2 ! ! R8 R(3,14) 1.54 estimate D2E/DX2 ! ! R9 R(4,5) 1.5172 estimate D2E/DX2 ! ! R10 R(4,8) 1.1208 estimate D2E/DX2 ! ! R11 R(4,11) 1.9577 estimate D2E/DX2 ! ! R12 R(5,6) 1.5173 estimate D2E/DX2 ! ! R13 R(5,9) 1.1215 estimate D2E/DX2 ! ! R14 R(6,7) 1.1221 estimate D2E/DX2 ! ! R15 R(11,12) 1.67 estimate D2E/DX2 ! ! R16 R(11,13) 1.67 estimate D2E/DX2 ! ! R17 R(14,16) 1.07 estimate D2E/DX2 ! ! R18 R(14,17) 1.07 estimate D2E/DX2 ! ! R19 R(15,18) 1.07 estimate D2E/DX2 ! ! R20 R(15,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.764 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.5893 estimate D2E/DX2 ! ! A3 A(2,1,11) 74.8723 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.6479 estimate D2E/DX2 ! ! A5 A(6,1,11) 98.7308 estimate D2E/DX2 ! ! A6 A(10,1,11) 146.0928 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.3857 estimate D2E/DX2 ! ! A8 A(1,2,15) 123.8071 estimate D2E/DX2 ! ! A9 A(3,2,15) 123.8071 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.6698 estimate D2E/DX2 ! ! A11 A(2,3,14) 124.1651 estimate D2E/DX2 ! ! A12 A(4,3,14) 124.1651 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.5712 estimate D2E/DX2 ! ! A14 A(3,4,8) 109.7033 estimate D2E/DX2 ! ! A15 A(3,4,11) 87.2127 estimate D2E/DX2 ! ! A16 A(5,4,8) 109.6182 estimate D2E/DX2 ! ! A17 A(5,4,11) 91.105 estimate D2E/DX2 ! ! A18 A(8,4,11) 144.6793 estimate D2E/DX2 ! ! A19 A(4,5,6) 112.4246 estimate D2E/DX2 ! ! A20 A(4,5,9) 109.6967 estimate D2E/DX2 ! ! A21 A(6,5,9) 108.9593 estimate D2E/DX2 ! ! A22 A(1,6,5) 111.7624 estimate D2E/DX2 ! ! A23 A(1,6,7) 108.9666 estimate D2E/DX2 ! ! A24 A(5,6,7) 109.5112 estimate D2E/DX2 ! ! A25 A(1,11,4) 87.0646 estimate D2E/DX2 ! ! A26 A(1,11,12) 117.4351 estimate D2E/DX2 ! ! A27 A(1,11,13) 117.4351 estimate D2E/DX2 ! ! A28 A(4,11,12) 117.4351 estimate D2E/DX2 ! ! A29 A(4,11,13) 117.4351 estimate D2E/DX2 ! ! A30 A(12,11,13) 101.0829 estimate D2E/DX2 ! ! A31 A(3,14,16) 120.0 estimate D2E/DX2 ! ! A32 A(3,14,17) 120.0 estimate D2E/DX2 ! ! A33 A(16,14,17) 120.0 estimate D2E/DX2 ! ! A34 A(2,15,18) 120.0 estimate D2E/DX2 ! ! A35 A(2,15,19) 120.0 estimate D2E/DX2 ! ! A36 A(18,15,19) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 29.7777 estimate D2E/DX2 ! ! D2 D(6,1,2,15) -150.2223 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 151.5381 estimate D2E/DX2 ! ! D4 D(10,1,2,15) -28.4619 estimate D2E/DX2 ! ! D5 D(11,1,2,3) -63.7412 estimate D2E/DX2 ! ! D6 D(11,1,2,15) 116.2588 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -62.0803 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 59.0821 estimate D2E/DX2 ! ! D9 D(10,1,6,5) 176.193 estimate D2E/DX2 ! ! D10 D(10,1,6,7) -62.6445 estimate D2E/DX2 ! ! D11 D(11,1,6,5) 15.0353 estimate D2E/DX2 ! ! D12 D(11,1,6,7) 136.1978 estimate D2E/DX2 ! ! D13 D(2,1,11,4) 69.0036 estimate D2E/DX2 ! ! D14 D(2,1,11,12) -50.5469 estimate D2E/DX2 ! ! D15 D(2,1,11,13) -171.446 estimate D2E/DX2 ! ! D16 D(6,1,11,4) -41.3053 estimate D2E/DX2 ! ! D17 D(6,1,11,12) -160.8558 estimate D2E/DX2 ! ! D18 D(6,1,11,13) 78.2451 estimate D2E/DX2 ! ! D19 D(10,1,11,4) 171.7356 estimate D2E/DX2 ! ! D20 D(10,1,11,12) 52.1851 estimate D2E/DX2 ! ! D21 D(10,1,11,13) -68.714 estimate D2E/DX2 ! ! D22 D(1,2,3,4) 30.0795 estimate D2E/DX2 ! ! D23 D(1,2,3,14) -149.9205 estimate D2E/DX2 ! ! D24 D(15,2,3,4) -149.9205 estimate D2E/DX2 ! ! D25 D(15,2,3,14) 30.0795 estimate D2E/DX2 ! ! D26 D(1,2,15,18) 180.0 estimate D2E/DX2 ! ! D27 D(1,2,15,19) 0.0 estimate D2E/DX2 ! ! D28 D(3,2,15,18) 0.0 estimate D2E/DX2 ! ! D29 D(3,2,15,19) 180.0 estimate D2E/DX2 ! ! D30 D(2,3,4,5) -62.5713 estimate D2E/DX2 ! ! D31 D(2,3,4,8) 175.7557 estimate D2E/DX2 ! ! D32 D(2,3,4,11) 27.5154 estimate D2E/DX2 ! ! D33 D(14,3,4,5) 117.4287 estimate D2E/DX2 ! ! D34 D(14,3,4,8) -4.2443 estimate D2E/DX2 ! ! D35 D(14,3,4,11) -152.4846 estimate D2E/DX2 ! ! D36 D(2,3,14,16) -73.8484 estimate D2E/DX2 ! ! D37 D(2,3,14,17) 106.1516 estimate D2E/DX2 ! ! D38 D(4,3,14,16) 106.1516 estimate D2E/DX2 ! ! D39 D(4,3,14,17) -73.8484 estimate D2E/DX2 ! ! D40 D(3,4,5,6) 30.2447 estimate D2E/DX2 ! ! D41 D(3,4,5,9) -91.1579 estimate D2E/DX2 ! ! D42 D(8,4,5,6) 151.9669 estimate D2E/DX2 ! ! D43 D(8,4,5,9) 30.5643 estimate D2E/DX2 ! ! D44 D(11,4,5,6) -57.1947 estimate D2E/DX2 ! ! D45 D(11,4,5,9) -178.5973 estimate D2E/DX2 ! ! D46 D(3,4,11,1) -58.2431 estimate D2E/DX2 ! ! D47 D(3,4,11,12) 61.3074 estimate D2E/DX2 ! ! D48 D(3,4,11,13) -177.7936 estimate D2E/DX2 ! ! D49 D(5,4,11,1) 53.3012 estimate D2E/DX2 ! ! D50 D(5,4,11,12) 172.8517 estimate D2E/DX2 ! ! D51 D(5,4,11,13) -66.2492 estimate D2E/DX2 ! ! D52 D(8,4,11,1) -179.2493 estimate D2E/DX2 ! ! D53 D(8,4,11,12) -59.6989 estimate D2E/DX2 ! ! D54 D(8,4,11,13) 61.2002 estimate D2E/DX2 ! ! D55 D(4,5,6,1) 29.5616 estimate D2E/DX2 ! ! D56 D(4,5,6,7) -91.2846 estimate D2E/DX2 ! ! D57 D(9,5,6,1) 151.3844 estimate D2E/DX2 ! ! D58 D(9,5,6,7) 30.5382 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.353943 -1.573108 0.056932 2 6 0 -2.837053 -1.573108 0.056932 3 6 0 -2.259331 -0.170458 0.056932 4 6 0 -3.172218 0.810179 0.762144 5 6 0 -4.510951 0.931108 0.058578 6 6 0 -4.915140 -0.353060 -0.641167 7 1 0 -4.543999 -0.335738 -1.699934 8 1 0 -2.680534 1.816200 0.810980 9 1 0 -4.467774 1.759398 -0.696341 10 1 0 -4.729772 -2.501540 -0.446366 11 16 0 -3.822328 -0.703087 1.820474 12 8 0 -2.712317 -1.509563 2.772510 13 8 0 -5.036428 -0.402944 2.927170 14 6 0 -0.910430 0.209275 -0.581714 15 6 0 -1.980199 -2.852717 0.056932 16 1 0 0.005266 -0.073622 -0.105930 17 1 0 -0.888902 0.756012 -1.501233 18 1 0 -0.912560 -2.781671 0.056932 19 1 0 -2.452490 -3.812842 0.056932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516890 0.000000 3 C 2.520878 1.516967 0.000000 4 C 2.752064 2.507931 1.514046 0.000000 5 C 2.509134 3.012148 2.506640 1.517180 0.000000 6 C 1.513539 2.508845 2.752091 2.521940 1.517267 7 H 2.157263 2.744326 2.886798 3.042489 2.167569 8 H 3.854386 3.475701 2.166290 1.120811 2.167931 9 H 3.418475 3.785798 3.028033 2.169484 1.121531 10 H 1.120956 2.167413 3.433705 3.854083 3.476481 11 S 2.037065 2.199496 2.415933 1.957723 2.499814 12 O 3.173852 2.719183 3.061497 3.103914 4.069077 13 O 3.173852 3.800631 4.000573 3.103914 3.206967 14 C 3.929700 2.701228 1.540000 2.698653 3.727569 15 C 2.696676 1.540000 2.696744 3.915999 4.552147 16 H 4.612774 3.217726 2.272510 3.410434 4.629553 17 H 4.456365 3.412912 2.272510 3.215485 3.947519 18 H 3.647430 2.272510 2.938065 4.301717 5.170411 19 H 2.938015 2.272510 3.647503 4.731560 5.171299 6 7 8 9 10 6 C 0.000000 7 H 1.122067 0.000000 8 H 3.436260 3.795791 0.000000 9 H 2.160014 2.324350 2.338690 0.000000 10 H 2.165242 2.509311 4.941981 4.276298 0.000000 11 S 2.715959 3.612344 2.944415 3.579775 3.032565 12 O 4.224111 4.973497 3.861258 5.079435 3.926232 13 O 3.570746 4.653718 3.866923 4.257807 3.984832 14 C 4.044435 3.840609 2.766781 3.882102 4.685532 15 C 3.917845 3.999355 4.780988 5.294059 2.817231 16 H 4.957314 4.827563 3.409644 4.869973 5.332098 17 H 4.263842 3.819834 3.111314 3.803020 5.145548 18 H 4.733513 4.717682 4.983447 5.816208 3.860426 19 H 4.303729 4.421679 5.683900 5.973161 2.675600 11 12 13 14 15 11 S 0.000000 12 O 1.670000 0.000000 13 O 1.670000 2.578763 0.000000 14 C 3.883563 4.177561 5.450774 0.000000 15 C 3.335331 3.116797 4.855944 3.305763 0.000000 16 H 4.331020 4.211009 5.892947 1.070000 3.419351 17 H 4.665586 5.169386 6.177047 1.070000 4.079428 18 H 3.987148 3.497391 5.559038 3.058371 1.070000 19 H 3.828462 3.570289 5.151932 4.354681 1.070000 16 17 18 19 16 H 0.000000 17 H 1.853294 0.000000 18 H 2.863994 3.865700 0.000000 19 H 4.477595 5.074161 1.853294 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163072 0.059237 1.538949 2 6 0 -0.941379 -0.517128 0.673532 3 6 0 -1.244611 0.352929 -0.531558 4 6 0 -0.018068 1.107379 -0.999247 5 6 0 0.488126 2.063328 0.064598 6 6 0 0.198862 1.570792 1.470242 7 1 0 -0.790237 1.974954 1.812835 8 1 0 -0.258630 1.677502 -1.933756 9 1 0 0.012420 3.069463 -0.074066 10 1 0 0.016586 -0.266399 2.601515 11 16 0 1.048633 -0.352605 -0.248731 12 8 0 0.820631 -1.878961 -0.886817 13 8 0 2.710673 -0.213938 -0.334133 14 6 0 -2.629459 0.456104 -1.197254 15 6 0 -1.672367 -1.836695 0.983369 16 1 0 -2.996165 -0.350525 -1.797067 17 1 0 -3.224953 1.334421 -1.059970 18 1 0 -2.443770 -2.187172 0.329915 19 1 0 -1.408858 -2.403060 1.852100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3470565 1.0478982 0.8803057 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 341.6576271316 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) = 0.372727759054 A.U. after 23 cycles NFock= 22 Conv=0.69D-08 -V/T= 1.0112 ********************************************************************** 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 -- -1.15219 -1.00519 -0.97916 -0.96412 -0.91392 Alpha occ. eigenvalues -- -0.88761 -0.87294 -0.77671 -0.76290 -0.73037 Alpha occ. eigenvalues -- -0.63634 -0.61910 -0.60268 -0.57025 -0.56434 Alpha occ. eigenvalues -- -0.56259 -0.54422 -0.51712 -0.50575 -0.49990 Alpha occ. eigenvalues -- -0.49089 -0.47409 -0.39898 -0.38925 -0.37565 Alpha occ. eigenvalues -- -0.37128 -0.36442 -0.35905 -0.32299 Alpha virt. eigenvalues -- -0.08467 -0.06440 -0.06037 -0.01816 0.01950 Alpha virt. eigenvalues -- 0.05271 0.06624 0.08540 0.09175 0.09874 Alpha virt. eigenvalues -- 0.09982 0.11091 0.11712 0.12404 0.13370 Alpha virt. eigenvalues -- 0.16130 0.16682 0.16931 0.17623 0.17968 Alpha virt. eigenvalues -- 0.18243 0.18299 0.19175 0.19654 0.19892 Alpha virt. eigenvalues -- 0.20048 0.20435 0.21062 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.333765 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.198268 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.012009 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.363374 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.183925 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.146671 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.810961 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.776623 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.836043 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.785719 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.151945 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.796264 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.782515 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.316881 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.137732 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.832179 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.840476 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843718 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 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.850931 Mulliken charges: 1 1 C -0.333765 2 C -0.198268 3 C -0.012009 4 C -0.363374 5 C -0.183925 6 C -0.146671 7 H 0.189039 8 H 0.223377 9 H 0.163957 10 H 0.214281 11 S 1.848055 12 O -0.796264 13 O -0.782515 14 C -0.316881 15 C -0.137732 16 H 0.167821 17 H 0.159524 18 H 0.156282 19 H 0.149069 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.119484 2 C -0.198268 3 C -0.012009 4 C -0.139997 5 C -0.019969 6 C 0.042368 11 S 1.848055 12 O -0.796264 13 O -0.782515 14 C 0.010464 15 C 0.167619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7059 Y= 3.6104 Z= 2.6488 Tot= 8.9124 N-N= 3.416576271316D+02 E-N=-6.127899663447D+02 KE=-3.335180104447D+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 0.036513065 0.038845463 0.006474368 2 6 0.110108846 -0.091050567 -0.020326732 3 6 0.093987772 -0.004692482 -0.053132579 4 6 -0.041516811 -0.040757404 -0.020379001 5 6 0.024927351 -0.082231504 -0.110927633 6 6 0.091007268 0.072498843 0.065777854 7 1 -0.045614101 0.000272843 0.001750693 8 1 -0.006594767 -0.013167259 0.026414871 9 1 -0.021540129 0.002496219 0.023934198 10 1 -0.007116381 0.003202960 0.031745964 11 16 -0.042693078 -0.030875281 0.188003747 12 8 -0.076584047 0.062102210 -0.089108826 13 8 0.091580124 -0.015680520 -0.105471242 14 6 -0.111269189 -0.032415821 0.054389764 15 6 -0.086573526 0.127233699 -0.005279933 16 1 -0.003625560 -0.016998200 -0.010004587 17 1 -0.002054018 0.015708606 0.013975034 18 1 -0.002225716 0.002646702 0.002475674 19 1 -0.000717102 0.002861492 -0.000311636 ------------------------------------------------------------------- Cartesian Forces: Max 0.188003747 RMS 0.058993159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.160104068 RMS 0.031107021 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00476 Eigenvalues --- 0.00498 0.00831 0.01195 0.01616 0.02012 Eigenvalues --- 0.02133 0.02800 0.03393 0.05384 0.05551 Eigenvalues --- 0.06525 0.07276 0.08136 0.08512 0.08597 Eigenvalues --- 0.10021 0.11454 0.13171 0.14298 0.15541 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16622 Eigenvalues --- 0.19713 0.25000 0.25000 0.26931 0.27496 Eigenvalues --- 0.28055 0.28519 0.28519 0.29512 0.30313 Eigenvalues --- 0.30589 0.31355 0.31409 0.31467 0.31482 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39757 Eigenvalues --- 0.39757 RFO step: Lambda=-2.23280084D-01 EMin= 2.36824100D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.04139226 RMS(Int)= 0.00058596 Iteration 2 RMS(Cart)= 0.00050970 RMS(Int)= 0.00017561 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00017561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86651 -0.01049 0.00000 -0.00984 -0.00976 2.85675 R2 2.86017 -0.01700 0.00000 -0.01657 -0.01651 2.84366 R3 2.11830 -0.01452 0.00000 -0.01330 -0.01330 2.10500 R4 3.84949 -0.03365 0.00000 -0.04179 -0.04195 3.80755 R5 2.86665 -0.05302 0.00000 -0.05077 -0.05070 2.81595 R6 2.91018 -0.16010 0.00000 -0.15511 -0.15511 2.75507 R7 2.86113 -0.00442 0.00000 -0.00429 -0.00425 2.85688 R8 2.91018 -0.13495 0.00000 -0.13074 -0.13074 2.77944 R9 2.86705 -0.01596 0.00000 -0.01602 -0.01602 2.85103 R10 2.11803 -0.01356 0.00000 -0.01241 -0.01241 2.10561 R11 3.69956 -0.03360 0.00000 -0.03854 -0.03860 3.66096 R12 2.86722 -0.10644 0.00000 -0.10259 -0.10254 2.76468 R13 2.11939 -0.01510 0.00000 -0.01384 -0.01384 2.10555 R14 2.12040 -0.01674 0.00000 -0.01536 -0.01536 2.10504 R15 3.15584 -0.13169 0.00000 -0.10449 -0.10449 3.05135 R16 3.15584 -0.13929 0.00000 -0.11052 -0.11052 3.04532 R17 2.02201 -0.00306 0.00000 -0.00253 -0.00253 2.01948 R18 2.02201 -0.00402 0.00000 -0.00333 -0.00333 2.01868 R19 2.02201 -0.00205 0.00000 -0.00169 -0.00169 2.02032 R20 2.02201 -0.00225 0.00000 -0.00186 -0.00186 2.02015 A1 1.95065 -0.00515 0.00000 -0.00619 -0.00642 1.94423 A2 1.91269 -0.00805 0.00000 -0.00773 -0.00707 1.90562 A3 1.30677 0.02154 0.00000 0.03181 0.03211 1.33887 A4 1.91372 0.01363 0.00000 0.01610 0.01571 1.92943 A5 1.72318 -0.00175 0.00000 0.00042 0.00042 1.72360 A6 2.54980 -0.01942 0.00000 -0.03040 -0.03059 2.51921 A7 1.96150 -0.00600 0.00000 -0.00710 -0.00728 1.95422 A8 2.16084 0.00313 0.00000 0.00369 0.00372 2.16456 A9 2.16084 0.00287 0.00000 0.00342 0.00344 2.16429 A10 1.94901 -0.00473 0.00000 -0.00631 -0.00637 1.94264 A11 2.16709 0.00296 0.00000 0.00377 0.00381 2.17089 A12 2.16709 0.00177 0.00000 0.00253 0.00256 2.16965 A13 1.94728 -0.00880 0.00000 -0.00998 -0.01020 1.93709 A14 1.91468 -0.00018 0.00000 0.00142 0.00173 1.91642 A15 1.52215 0.01647 0.00000 0.02351 0.02374 1.54589 A16 1.91320 0.00882 0.00000 0.01139 0.01129 1.92449 A17 1.59008 0.00414 0.00000 0.00702 0.00712 1.59721 A18 2.52513 -0.02259 0.00000 -0.03502 -0.03517 2.48996 A19 1.96218 0.00520 0.00000 0.00440 0.00421 1.96639 A20 1.91457 0.01850 0.00000 0.03286 0.03244 1.94701 A21 1.90170 0.00382 0.00000 0.01475 0.01407 1.91577 A22 1.95062 0.00696 0.00000 0.00449 0.00451 1.95513 A23 1.90183 0.01486 0.00000 0.02846 0.02810 1.92993 A24 1.91133 0.00348 0.00000 0.01164 0.01111 1.92244 A25 1.51956 -0.01693 0.00000 -0.01752 -0.01771 1.50186 A26 2.04963 0.00179 0.00000 -0.00179 -0.00196 2.04767 A27 2.04963 -0.00024 0.00000 -0.00275 -0.00273 2.04690 A28 2.04963 -0.00059 0.00000 -0.00361 -0.00369 2.04594 A29 2.04963 0.00102 0.00000 -0.00280 -0.00284 2.04679 A30 1.76423 0.01167 0.00000 0.02239 0.02239 1.78662 A31 2.09440 -0.00130 0.00000 -0.00167 -0.00167 2.09272 A32 2.09440 -0.00135 0.00000 -0.00173 -0.00173 2.09267 A33 2.09440 0.00265 0.00000 0.00340 0.00340 2.09779 A34 2.09440 -0.00247 0.00000 -0.00318 -0.00318 2.09121 A35 2.09440 -0.00069 0.00000 -0.00089 -0.00089 2.09351 A36 2.09440 0.00316 0.00000 0.00407 0.00406 2.09846 D1 0.51972 0.00892 0.00000 0.02313 0.02313 0.54285 D2 -2.62187 0.00138 0.00000 0.00711 0.00718 -2.61470 D3 2.64484 0.01720 0.00000 0.03405 0.03386 2.67870 D4 -0.49675 0.00966 0.00000 0.01804 0.01791 -0.47884 D5 -1.11249 0.00133 0.00000 0.00894 0.00904 -1.10346 D6 2.02910 -0.00621 0.00000 -0.00707 -0.00691 2.02219 D7 -1.08351 -0.01194 0.00000 -0.01647 -0.01655 -1.10006 D8 1.03118 0.00692 0.00000 0.02020 0.02037 1.05155 D9 3.07515 -0.00772 0.00000 -0.01366 -0.01410 3.06105 D10 -1.09335 0.01114 0.00000 0.02301 0.02282 -1.07053 D11 0.26242 0.01030 0.00000 0.01759 0.01774 0.28016 D12 2.37710 0.02915 0.00000 0.05427 0.05466 2.43176 D13 1.20434 -0.00807 0.00000 -0.01372 -0.01362 1.19071 D14 -0.88221 0.00180 0.00000 0.00081 0.00095 -0.88126 D15 -2.99230 -0.01657 0.00000 -0.02754 -0.02738 -3.01968 D16 -0.72091 -0.00450 0.00000 -0.00923 -0.00917 -0.73008 D17 -2.80746 0.00537 0.00000 0.00530 0.00540 -2.80206 D18 1.36564 -0.01300 0.00000 -0.02305 -0.02293 1.34271 D19 2.99735 0.00789 0.00000 0.01719 0.01687 3.01422 D20 0.91080 0.01775 0.00000 0.03172 0.03144 0.94224 D21 -1.19928 -0.00061 0.00000 0.00337 0.00311 -1.19617 D22 0.52499 -0.01244 0.00000 -0.02203 -0.02196 0.50303 D23 -2.61661 -0.01286 0.00000 -0.02378 -0.02366 -2.64026 D24 -2.61661 -0.00490 0.00000 -0.00602 -0.00601 -2.62262 D25 0.52499 -0.00532 0.00000 -0.00777 -0.00771 0.51728 D26 3.14159 0.00636 0.00000 0.01364 0.01365 -3.12794 D27 0.00000 0.00447 0.00000 0.00950 0.00952 0.00952 D28 0.00000 -0.00203 0.00000 -0.00418 -0.00419 -0.00419 D29 3.14159 -0.00392 0.00000 -0.00831 -0.00833 3.13327 D30 -1.09208 -0.00647 0.00000 -0.01098 -0.01085 -1.10292 D31 3.06752 -0.01165 0.00000 -0.01973 -0.01950 3.04802 D32 0.48023 0.00491 0.00000 0.00635 0.00638 0.48661 D33 2.04952 -0.00605 0.00000 -0.00924 -0.00915 2.04037 D34 -0.07408 -0.01123 0.00000 -0.01798 -0.01780 -0.09188 D35 -2.66136 0.00533 0.00000 0.00810 0.00807 -2.65328 D36 -1.28890 0.01751 0.00000 0.03868 0.03866 -1.25024 D37 1.85270 0.01831 0.00000 0.04044 0.04042 1.89311 D38 1.85270 0.01703 0.00000 0.03672 0.03674 1.88944 D39 -1.28890 0.01784 0.00000 0.03848 0.03850 -1.25039 D40 0.52787 0.01501 0.00000 0.02865 0.02879 0.55666 D41 -1.59101 -0.00634 0.00000 -0.01614 -0.01631 -1.60732 D42 2.65232 0.01499 0.00000 0.03163 0.03187 2.68420 D43 0.53345 -0.00635 0.00000 -0.01316 -0.01322 0.52022 D44 -0.99824 -0.00432 0.00000 0.00062 0.00065 -0.99759 D45 -3.11711 -0.02566 0.00000 -0.04418 -0.04445 3.12162 D46 -1.01653 0.00445 0.00000 0.00695 0.00700 -1.00954 D47 1.07002 -0.00323 0.00000 -0.00592 -0.00595 1.06406 D48 -3.10308 0.01410 0.00000 0.02072 0.02065 -3.08243 D49 0.93028 -0.00451 0.00000 -0.00333 -0.00318 0.92710 D50 3.01683 -0.01220 0.00000 -0.01619 -0.01613 3.00070 D51 -1.15627 0.00514 0.00000 0.01045 0.01047 -1.14580 D52 -3.12849 -0.00396 0.00000 -0.00606 -0.00586 -3.13435 D53 -1.04194 -0.01164 0.00000 -0.01892 -0.01881 -1.06075 D54 1.06815 0.00569 0.00000 0.00771 0.00779 1.07594 D55 0.51595 -0.00921 0.00000 -0.01878 -0.01880 0.49714 D56 -1.59322 -0.03479 0.00000 -0.06539 -0.06546 -1.65867 D57 2.64216 0.02034 0.00000 0.03608 0.03611 2.67827 D58 0.53299 -0.00524 0.00000 -0.01053 -0.01054 0.52245 Item Value Threshold Converged? Maximum Force 0.160104 0.000450 NO RMS Force 0.031107 0.000300 NO Maximum Displacement 0.131056 0.001800 NO RMS Displacement 0.041463 0.001200 NO Predicted change in Energy=-9.624264D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.318842 -1.563240 0.075588 2 6 0 -2.807437 -1.572467 0.045880 3 6 0 -2.241377 -0.194034 0.049202 4 6 0 -3.160673 0.775567 0.756517 5 6 0 -4.481024 0.891923 0.035882 6 6 0 -4.874312 -0.352741 -0.624819 7 1 0 -4.556119 -0.337662 -1.692241 8 1 0 -2.671760 1.774120 0.829939 9 1 0 -4.471407 1.724683 -0.704305 10 1 0 -4.699946 -2.497374 -0.396611 11 16 0 -3.815962 -0.701012 1.825833 12 8 0 -2.743700 -1.475092 2.752294 13 8 0 -5.007733 -0.388668 2.864635 14 6 0 -0.952828 0.176190 -0.555675 15 6 0 -1.999171 -2.785790 0.036634 16 1 0 -0.039567 -0.135113 -0.096238 17 1 0 -0.932618 0.756851 -1.452089 18 1 0 -0.932519 -2.713934 0.027904 19 1 0 -2.474111 -3.743490 0.042433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511725 0.000000 3 C 2.488230 1.490139 0.000000 4 C 2.697228 2.478517 1.511795 0.000000 5 C 2.460835 2.978962 2.489077 1.508702 0.000000 6 C 1.504801 2.491895 2.722470 2.473404 1.463008 7 H 2.164154 2.757480 2.900221 3.030340 2.122246 8 H 3.797354 3.439884 2.160650 1.114241 2.163847 9 H 3.382595 3.768657 3.036822 2.180103 1.114208 10 H 1.113920 2.152404 3.398336 3.796210 3.423786 11 S 2.014866 2.223689 2.427502 1.937299 2.486700 12 O 3.107025 2.708916 3.033174 3.036850 3.999994 13 O 3.103703 3.766705 3.951869 3.035001 3.149472 14 C 3.841115 2.619016 1.470816 2.637362 3.648340 15 C 2.622408 1.457920 2.603079 3.814522 4.436798 16 H 4.514562 3.122065 2.207395 3.361225 4.560571 17 H 4.379856 3.344336 2.207013 3.137279 3.850129 18 H 3.576808 2.195128 2.839623 4.203827 5.059067 19 H 2.856156 2.196465 3.557085 4.626355 5.051218 6 7 8 9 10 6 C 0.000000 7 H 1.113940 0.000000 8 H 3.389851 3.791018 0.000000 9 H 2.117627 2.288331 2.365392 0.000000 10 H 2.163777 2.522637 4.885040 4.239419 0.000000 11 S 2.692043 3.613406 2.902978 3.565839 2.991254 12 O 4.147780 4.932799 3.775977 5.017132 3.845460 13 O 3.492188 4.579483 3.778148 4.182251 3.895779 14 C 3.957598 3.813074 2.725442 3.847118 4.605881 15 C 3.824093 3.939584 4.677016 5.196664 2.750468 16 H 4.868421 4.794528 3.381038 4.844564 5.233511 17 H 4.177622 3.792808 3.044192 3.744183 5.088887 18 H 4.641014 4.662193 4.879636 5.723739 3.797449 19 H 4.207538 4.352415 5.577029 5.869219 2.588419 11 12 13 14 15 11 S 0.000000 12 O 1.614707 0.000000 13 O 1.611516 2.513720 0.000000 14 C 3.826043 4.108115 5.334776 0.000000 15 C 3.293670 3.105971 4.774435 3.196715 0.000000 16 H 4.275016 4.149941 5.789104 1.068662 3.299059 17 H 4.602588 5.092978 6.045897 1.068239 3.987999 18 H 3.949513 3.498200 5.482816 2.948524 1.069105 19 H 3.773295 3.544243 5.063487 4.246873 1.069015 16 17 18 19 16 H 0.000000 17 H 1.852423 0.000000 18 H 2.731866 3.773159 0.000000 19 H 4.355069 4.986268 1.853835 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147379 0.067545 1.504591 2 6 0 -0.965451 -0.515831 0.663998 3 6 0 -1.252574 0.318038 -0.537141 4 6 0 -0.019242 1.061464 -0.997289 5 6 0 0.450023 2.033963 0.056380 6 6 0 0.172883 1.569504 1.415741 7 1 0 -0.788054 1.999598 1.779723 8 1 0 -0.235462 1.598545 -1.949300 9 1 0 0.007352 3.045369 -0.093817 10 1 0 0.017690 -0.259448 2.561508 11 16 0 1.059826 -0.358447 -0.240590 12 8 0 0.853983 -1.842959 -0.841530 13 8 0 2.660457 -0.181062 -0.299739 14 6 0 -2.566217 0.405461 -1.192884 15 6 0 -1.660721 -1.757846 0.979480 16 1 0 -2.937568 -0.424357 -1.754612 17 1 0 -3.145580 1.298877 -1.107568 18 1 0 -2.430897 -2.115684 0.330045 19 1 0 -1.396695 -2.309370 1.856352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4060383 1.0776873 0.9089435 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 345.5994307617 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_products_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.007432 0.004489 -0.003415 Ang= 1.07 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) = 0.273068815948 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 1.0081 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 0.029236989 0.032022317 0.012509149 2 6 0.087129772 -0.079939590 -0.017914981 3 6 0.080062091 0.006819039 -0.042541531 4 6 -0.040266466 -0.033668198 -0.011769897 5 6 0.021541859 -0.059284387 -0.097756961 6 6 0.076707484 0.055946257 0.049601988 7 1 -0.044235942 -0.002591863 -0.001457846 8 1 -0.005721117 -0.010386422 0.024880438 9 1 -0.018368371 0.006361832 0.022190517 10 1 -0.008617181 0.001844418 0.028800965 11 16 -0.041309791 -0.025176969 0.163093859 12 8 -0.063318458 0.052265618 -0.079293807 13 8 0.077495369 -0.013302943 -0.090547564 14 6 -0.088464294 -0.025283611 0.042940008 15 6 -0.066903104 0.096607944 -0.004259962 16 1 0.000643625 -0.017550312 -0.012281698 17 1 0.001549589 0.018452891 0.012362376 18 1 0.001656444 -0.001064369 0.002260113 19 1 0.001181503 -0.002071652 -0.000815166 ------------------------------------------------------------------- Cartesian Forces: Max 0.163093859 RMS 0.049287546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118256790 RMS 0.024634442 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.97D-02 DEPred=-9.62D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 5.0454D-01 1.0372D+00 Trust test= 1.04D+00 RLast= 3.46D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06996453 RMS(Int)= 0.01242008 Iteration 2 RMS(Cart)= 0.01915126 RMS(Int)= 0.00106488 Iteration 3 RMS(Cart)= 0.00002236 RMS(Int)= 0.00106468 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85675 0.00104 -0.01952 0.00000 -0.01907 2.83768 R2 2.84366 -0.00786 -0.03303 0.00000 -0.03264 2.81102 R3 2.10500 -0.01081 -0.02659 0.00000 -0.02659 2.07841 R4 3.80755 -0.02848 -0.08390 0.00000 -0.08489 3.72265 R5 2.81595 -0.02676 -0.10140 0.00000 -0.10099 2.71496 R6 2.75507 -0.11329 -0.31022 0.00000 -0.31022 2.44485 R7 2.85688 0.00489 -0.00851 0.00000 -0.00833 2.84855 R8 2.77944 -0.09941 -0.26148 0.00000 -0.26148 2.51796 R9 2.85103 -0.00768 -0.03204 0.00000 -0.03199 2.81904 R10 2.10561 -0.01018 -0.02483 0.00000 -0.02483 2.08078 R11 3.66096 -0.02708 -0.07719 0.00000 -0.07760 3.58336 R12 2.76468 -0.07723 -0.20507 0.00000 -0.20464 2.56004 R13 2.10555 -0.01015 -0.02768 0.00000 -0.02768 2.07787 R14 2.10504 -0.01127 -0.03071 0.00000 -0.03071 2.07433 R15 3.05135 -0.11260 -0.20898 0.00000 -0.20898 2.84237 R16 3.04532 -0.11826 -0.22104 0.00000 -0.22104 2.82429 R17 2.01948 0.00038 -0.00506 0.00000 -0.00506 2.01442 R18 2.01868 -0.00031 -0.00666 0.00000 -0.00666 2.01202 R19 2.02032 0.00156 -0.00338 0.00000 -0.00338 2.01693 R20 2.02015 0.00133 -0.00372 0.00000 -0.00372 2.01642 A1 1.94423 -0.00297 -0.01284 0.00000 -0.01424 1.92999 A2 1.90562 -0.00729 -0.01414 0.00000 -0.01026 1.89536 A3 1.33887 0.02069 0.06421 0.00000 0.06594 1.40481 A4 1.92943 0.01091 0.03142 0.00000 0.02907 1.95850 A5 1.72360 -0.00128 0.00084 0.00000 0.00093 1.72453 A6 2.51921 -0.01767 -0.06119 0.00000 -0.06236 2.45685 A7 1.95422 -0.00771 -0.01456 0.00000 -0.01562 1.93861 A8 2.16456 0.00259 0.00743 0.00000 0.00763 2.17219 A9 2.16429 0.00499 0.00689 0.00000 0.00706 2.17134 A10 1.94264 -0.00671 -0.01274 0.00000 -0.01311 1.92953 A11 2.17089 0.00521 0.00761 0.00000 0.00779 2.17869 A12 2.16965 0.00151 0.00513 0.00000 0.00530 2.17496 A13 1.93709 -0.00652 -0.02039 0.00000 -0.02164 1.91545 A14 1.91642 -0.00129 0.00346 0.00000 0.00531 1.92173 A15 1.54589 0.01647 0.04748 0.00000 0.04881 1.59470 A16 1.92449 0.00751 0.02258 0.00000 0.02199 1.94648 A17 1.59721 0.00303 0.01425 0.00000 0.01493 1.61213 A18 2.48996 -0.01995 -0.07034 0.00000 -0.07121 2.41875 A19 1.96639 0.00406 0.00842 0.00000 0.00722 1.97362 A20 1.94701 0.01472 0.06488 0.00000 0.06229 2.00930 A21 1.91577 0.00676 0.02813 0.00000 0.02395 1.93971 A22 1.95513 0.00397 0.00902 0.00000 0.00909 1.96422 A23 1.92993 0.01256 0.05620 0.00000 0.05394 1.98386 A24 1.92244 0.00650 0.02222 0.00000 0.01891 1.94135 A25 1.50186 -0.01075 -0.03541 0.00000 -0.03653 1.46533 A26 2.04767 -0.00050 -0.00393 0.00000 -0.00497 2.04270 A27 2.04690 -0.00261 -0.00546 0.00000 -0.00533 2.04156 A28 2.04594 -0.00202 -0.00738 0.00000 -0.00786 2.03808 A29 2.04679 -0.00194 -0.00568 0.00000 -0.00591 2.04088 A30 1.78662 0.01359 0.04479 0.00000 0.04480 1.83142 A31 2.09272 0.00073 -0.00334 0.00000 -0.00334 2.08938 A32 2.09267 0.00089 -0.00346 0.00000 -0.00346 2.08920 A33 2.09779 -0.00162 0.00680 0.00000 0.00680 2.10459 A34 2.09121 0.00023 -0.00636 0.00000 -0.00638 2.08483 A35 2.09351 0.00189 -0.00178 0.00000 -0.00179 2.09171 A36 2.09846 -0.00213 0.00813 0.00000 0.00811 2.10657 D1 0.54285 0.01111 0.04625 0.00000 0.04620 0.58904 D2 -2.61470 0.00297 0.01436 0.00000 0.01474 -2.59995 D3 2.67870 0.01792 0.06773 0.00000 0.06640 2.74510 D4 -0.47884 0.00977 0.03583 0.00000 0.03495 -0.44389 D5 -1.10346 0.00413 0.01807 0.00000 0.01858 -1.08488 D6 2.02219 -0.00401 -0.01383 0.00000 -0.01288 2.00931 D7 -1.10006 -0.01283 -0.03310 0.00000 -0.03356 -1.13362 D8 1.05155 0.00758 0.04074 0.00000 0.04170 1.09325 D9 3.06105 -0.00907 -0.02820 0.00000 -0.03063 3.03042 D10 -1.07053 0.01134 0.04564 0.00000 0.04463 -1.02590 D11 0.28016 0.00874 0.03548 0.00000 0.03632 0.31648 D12 2.43176 0.02915 0.10932 0.00000 0.11158 2.54334 D13 1.19071 -0.00556 -0.02725 0.00000 -0.02660 1.16412 D14 -0.88126 0.00278 0.00189 0.00000 0.00273 -0.87853 D15 -3.01968 -0.01423 -0.05476 0.00000 -0.05374 -3.07341 D16 -0.73008 -0.00436 -0.01834 0.00000 -0.01790 -0.74798 D17 -2.80206 0.00398 0.01080 0.00000 0.01143 -2.79063 D18 1.34271 -0.01303 -0.04585 0.00000 -0.04504 1.29767 D19 3.01422 0.00837 0.03374 0.00000 0.03176 3.04597 D20 0.94224 0.01672 0.06288 0.00000 0.06108 1.00332 D21 -1.19617 -0.00029 0.00623 0.00000 0.00461 -1.19156 D22 0.50303 -0.01180 -0.04392 0.00000 -0.04344 0.45958 D23 -2.64026 -0.01299 -0.04731 0.00000 -0.04651 -2.68677 D24 -2.62262 -0.00362 -0.01203 0.00000 -0.01201 -2.63463 D25 0.51728 -0.00482 -0.01542 0.00000 -0.01508 0.50220 D26 -3.12794 0.00661 0.02731 0.00000 0.02735 -3.10059 D27 0.00952 0.00532 0.01903 0.00000 0.01908 0.02860 D28 -0.00419 -0.00263 -0.00838 0.00000 -0.00842 -0.01261 D29 3.13327 -0.00391 -0.01665 0.00000 -0.01670 3.11657 D30 -1.10292 -0.00773 -0.02169 0.00000 -0.02080 -1.12372 D31 3.04802 -0.01198 -0.03899 0.00000 -0.03759 3.01043 D32 0.48661 0.00195 0.01276 0.00000 0.01299 0.49960 D33 2.04037 -0.00654 -0.01830 0.00000 -0.01775 2.02262 D34 -0.09188 -0.01079 -0.03560 0.00000 -0.03453 -0.12641 D35 -2.65328 0.00313 0.01615 0.00000 0.01604 -2.63724 D36 -1.25024 0.01941 0.07731 0.00000 0.07715 -1.17309 D37 1.89311 0.02012 0.08083 0.00000 0.08067 1.97378 D38 1.88944 0.01805 0.07349 0.00000 0.07365 1.96308 D39 -1.25039 0.01877 0.07700 0.00000 0.07717 -1.17323 D40 0.55666 0.01730 0.05757 0.00000 0.05830 0.61495 D41 -1.60732 -0.00605 -0.03262 0.00000 -0.03366 -1.64097 D42 2.68420 0.01640 0.06375 0.00000 0.06514 2.74933 D43 0.52022 -0.00695 -0.02645 0.00000 -0.02682 0.49341 D44 -0.99759 -0.00137 0.00130 0.00000 0.00148 -0.99611 D45 3.12162 -0.02472 -0.08890 0.00000 -0.09048 3.03115 D46 -1.00954 0.00304 0.01399 0.00000 0.01422 -0.99532 D47 1.06406 -0.00385 -0.01190 0.00000 -0.01217 1.05190 D48 -3.08243 0.01233 0.04130 0.00000 0.04078 -3.04165 D49 0.92710 -0.00322 -0.00637 0.00000 -0.00551 0.92159 D50 3.00070 -0.01012 -0.03226 0.00000 -0.03190 2.96880 D51 -1.14580 0.00607 0.02094 0.00000 0.02105 -1.12474 D52 -3.13435 -0.00415 -0.01172 0.00000 -0.01045 3.13839 D53 -1.06075 -0.01104 -0.03762 0.00000 -0.03683 -1.09758 D54 1.07594 0.00514 0.01559 0.00000 0.01612 1.09206 D55 0.49714 -0.00902 -0.03761 0.00000 -0.03773 0.45942 D56 -1.65867 -0.03276 -0.13091 0.00000 -0.13108 -1.78975 D57 2.67827 0.01833 0.07223 0.00000 0.07218 2.75045 D58 0.52245 -0.00541 -0.02107 0.00000 -0.02117 0.50129 Item Value Threshold Converged? Maximum Force 0.118257 0.000450 NO RMS Force 0.024634 0.000300 NO Maximum Displacement 0.264698 0.001800 NO RMS Displacement 0.083273 0.001200 NO Predicted change in Energy=-1.310093D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.248001 -1.542323 0.111725 2 6 0 -2.749228 -1.570484 0.023440 3 6 0 -2.206050 -0.240466 0.033681 4 6 0 -3.138305 0.706456 0.745334 5 6 0 -4.420780 0.813216 -0.009152 6 6 0 -4.791112 -0.351063 -0.594436 7 1 0 -4.576108 -0.340883 -1.670814 8 1 0 -2.658301 1.689884 0.867370 9 1 0 -4.475585 1.649710 -0.720707 10 1 0 -4.641268 -2.483995 -0.298468 11 16 0 -3.804518 -0.695700 1.834289 12 8 0 -2.808178 -1.406153 2.708896 13 8 0 -4.945804 -0.364939 2.740787 14 6 0 -1.038462 0.108892 -0.504931 15 6 0 -2.037593 -2.650656 -0.001438 16 1 0 -0.130936 -0.256979 -0.082010 17 1 0 -1.020026 0.754948 -1.351034 18 1 0 -0.973118 -2.577328 -0.027461 19 1 0 -2.517732 -3.603419 0.015695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501635 0.000000 3 C 2.422909 1.436696 0.000000 4 C 2.586482 2.420117 1.507385 0.000000 5 C 2.364959 2.911558 2.452979 1.491774 0.000000 6 C 1.487526 2.457244 2.662576 2.375943 1.354714 7 H 2.174524 2.778471 2.921055 3.000328 2.029086 8 H 3.680394 3.369048 2.150771 1.101102 2.154801 9 H 3.306632 3.728768 3.048385 2.197117 1.099562 10 H 1.099847 2.125545 3.327767 3.677961 3.317216 11 S 1.969942 2.271136 2.450413 1.896234 2.460667 12 O 2.972697 2.691124 2.979624 2.903046 3.861848 13 O 2.963971 3.696249 3.853591 2.897718 3.037411 14 C 3.661682 2.454832 1.332447 2.515867 3.490264 15 C 2.475300 1.293760 2.416326 3.611016 4.204527 16 H 4.317391 2.931189 2.078402 3.264502 4.421921 17 H 4.223380 3.207328 2.077243 2.980641 3.656388 18 H 3.437363 2.042277 2.642875 4.008552 4.835545 19 H 2.692799 2.046088 3.377414 4.415032 4.809249 6 7 8 9 10 6 C 0.000000 7 H 1.097688 0.000000 8 H 3.294120 3.774172 0.000000 9 H 2.029433 2.208001 2.413736 0.000000 10 H 2.158575 2.545684 4.765774 4.158516 0.000000 11 S 2.644021 3.606520 2.817757 3.532602 2.906338 12 O 3.994652 4.841718 3.605430 4.886791 3.683232 13 O 3.338838 4.427129 3.600647 4.032600 3.717555 14 C 3.781793 3.751869 2.647003 3.772863 4.443636 15 C 3.636157 3.816533 4.469943 4.995428 2.625857 16 H 4.689208 4.721323 3.328539 4.787418 5.034833 17 H 4.002099 3.734813 2.911935 3.624748 4.971121 18 H 4.455872 4.547948 4.674362 5.533147 3.679331 19 H 4.014764 4.210150 5.363223 5.654276 2.420994 11 12 13 14 15 11 S 0.000000 12 O 1.504120 0.000000 13 O 1.494548 2.377938 0.000000 14 C 3.710847 3.969374 5.101619 0.000000 15 C 3.211506 3.080340 4.604562 2.977729 0.000000 16 H 4.166519 4.034523 5.582364 1.065986 3.061294 17 H 4.472590 4.934660 5.780042 1.064716 3.801972 18 H 3.876011 3.496675 5.323541 2.729107 1.067315 19 H 3.663049 3.487931 4.879488 4.029955 1.067044 16 17 18 19 16 H 0.000000 17 H 1.850648 0.000000 18 H 2.469062 3.585821 0.000000 19 H 4.111569 4.806915 1.854873 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116666 0.087136 1.434704 2 6 0 -1.010914 -0.513874 0.645871 3 6 0 -1.267809 0.243705 -0.547517 4 6 0 -0.022728 0.966914 -0.993557 5 6 0 0.369619 1.975329 0.033357 6 6 0 0.117152 1.568612 1.300675 7 1 0 -0.786651 2.047396 1.699202 8 1 0 -0.188293 1.434677 -1.976518 9 1 0 -0.012454 2.991619 -0.140453 10 1 0 0.023131 -0.235593 2.481968 11 16 0 1.083017 -0.365868 -0.221081 12 8 0 0.922550 -1.766642 -0.744971 13 8 0 2.556359 -0.115452 -0.236218 14 6 0 -2.440693 0.296705 -1.177558 15 6 0 -1.631695 -1.602047 0.968866 16 1 0 -2.822368 -0.575103 -1.657767 17 1 0 -2.986121 1.210804 -1.201017 18 1 0 -2.398391 -1.978566 0.328889 19 1 0 -1.365984 -2.119469 1.863436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5369193 1.1416971 0.9696995 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 354.0723602439 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_products_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999785 0.016771 0.008993 -0.008200 Ang= 2.37 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) = 0.169277138034 A.U. after 17 cycles NFock= 16 Conv=0.75D-08 -V/T= 1.0049 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 0.010591122 0.014962383 0.021056879 2 6 -0.018346974 0.013084672 -0.008605880 3 6 0.001300333 0.026231758 0.003947521 4 6 -0.035722288 -0.014047290 0.005620536 5 6 0.025674333 0.020954957 -0.056114759 6 6 0.035429626 -0.011210911 0.002138921 7 1 -0.042137800 -0.009077373 -0.009940909 8 1 -0.003522409 -0.004298762 0.021858676 9 1 -0.012672833 0.016474448 0.018105025 10 1 -0.012043509 -0.001639016 0.022863817 11 16 -0.032550462 -0.011981401 0.091722774 12 8 -0.019180794 0.020687054 -0.045553078 13 8 0.025989146 -0.000277831 -0.046920676 14 6 0.013090751 0.007769761 -0.005213007 15 6 0.025783713 -0.048937258 -0.005672797 16 1 0.011171937 -0.017994733 -0.016607866 17 1 0.009688926 0.024739286 0.007845763 18 1 0.012584177 -0.010245637 0.001406807 19 1 0.004873006 -0.015194106 -0.001937747 ------------------------------------------------------------------- Cartesian Forces: Max 0.091722774 RMS 0.024362265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086002063 RMS 0.016242671 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.00238 0.00477 Eigenvalues --- 0.00497 0.00787 0.01207 0.01642 0.02023 Eigenvalues --- 0.02449 0.02613 0.03307 0.05333 0.05956 Eigenvalues --- 0.06203 0.06530 0.07913 0.08374 0.09278 Eigenvalues --- 0.10477 0.12138 0.13032 0.13909 0.15503 Eigenvalues --- 0.15954 0.16000 0.16000 0.16000 0.16446 Eigenvalues --- 0.19586 0.24895 0.24967 0.25830 0.27319 Eigenvalues --- 0.27951 0.28269 0.29247 0.30116 0.30616 Eigenvalues --- 0.31199 0.31380 0.31428 0.31475 0.33208 Eigenvalues --- 0.37145 0.37230 0.37230 0.37231 0.39756 Eigenvalues --- 0.60637 RFO step: Lambda=-1.08530221D-01 EMin= 2.34490008D-03 Quartic linear search produced a step of 0.05269. Iteration 1 RMS(Cart)= 0.10097043 RMS(Int)= 0.00709575 Iteration 2 RMS(Cart)= 0.00693639 RMS(Int)= 0.00197160 Iteration 3 RMS(Cart)= 0.00004211 RMS(Int)= 0.00197124 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00197124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83768 0.02759 -0.00100 0.06441 0.06449 2.90217 R2 2.81102 0.01136 -0.00172 0.01904 0.01805 2.82906 R3 2.07841 -0.00282 -0.00140 -0.01085 -0.01225 2.06616 R4 3.72265 -0.01042 -0.00447 -0.06866 -0.07527 3.64738 R5 2.71496 0.04537 -0.00532 0.09001 0.08694 2.80190 R6 2.44485 0.08600 -0.01635 0.13626 0.11992 2.56477 R7 2.84855 0.02659 -0.00044 0.05718 0.05753 2.90607 R8 2.51796 0.03921 -0.01378 0.03928 0.02550 2.54346 R9 2.81904 0.00944 -0.00169 0.01757 0.01565 2.83470 R10 2.08078 -0.00295 -0.00131 -0.01082 -0.01213 2.06865 R11 3.58336 -0.00717 -0.00409 -0.04881 -0.05480 3.52856 R12 2.56004 0.01854 -0.01078 0.00471 -0.00554 2.55450 R13 2.07787 0.00145 -0.00146 -0.00187 -0.00333 2.07454 R14 2.07433 0.00141 -0.00162 -0.00249 -0.00411 2.07022 R15 2.84237 -0.04896 -0.01101 -0.12865 -0.13966 2.70272 R16 2.82429 -0.04837 -0.01165 -0.12992 -0.14157 2.68272 R17 2.01442 0.00910 -0.00027 0.01635 0.01608 2.03050 R18 2.01202 0.00894 -0.00035 0.01577 0.01541 2.02744 R19 2.01693 0.01181 -0.00018 0.02174 0.02156 2.03849 R20 2.01642 0.01134 -0.00020 0.02079 0.02060 2.03702 A1 1.92999 0.00314 -0.00075 -0.00221 -0.00606 1.92394 A2 1.89536 -0.00509 -0.00054 -0.00295 0.00330 1.89866 A3 1.40481 0.01601 0.00347 0.09342 0.09846 1.50327 A4 1.95850 0.00335 0.00153 0.01843 0.01540 1.97389 A5 1.72453 0.00109 0.00005 0.01052 0.01052 1.73505 A6 2.45685 -0.01299 -0.00329 -0.08911 -0.09535 2.36150 A7 1.93861 -0.01082 -0.00082 -0.03945 -0.04257 1.89604 A8 2.17219 -0.00009 0.00040 0.00481 0.00562 2.17781 A9 2.17134 0.01049 0.00037 0.03205 0.03274 2.20408 A10 1.92953 -0.01037 -0.00069 -0.02600 -0.02662 1.90291 A11 2.17869 0.01113 0.00041 0.02835 0.02875 2.20744 A12 2.17496 -0.00078 0.00028 -0.00239 -0.00218 2.17278 A13 1.91545 0.00073 -0.00114 -0.01528 -0.01882 1.89663 A14 1.92173 -0.00361 0.00028 0.00344 0.00721 1.92894 A15 1.59470 0.01431 0.00257 0.06843 0.07111 1.66580 A16 1.94648 0.00322 0.00116 0.01749 0.01727 1.96374 A17 1.61213 0.00050 0.00079 0.02185 0.02448 1.63662 A18 2.41875 -0.01276 -0.00375 -0.09028 -0.09561 2.32314 A19 1.97362 -0.00086 0.00038 -0.00548 -0.00878 1.96484 A20 2.00930 0.00711 0.00328 0.06778 0.06435 2.07366 A21 1.93971 0.01540 0.00126 0.09038 0.08503 2.02475 A22 1.96422 -0.00540 0.00048 -0.01367 -0.01346 1.95076 A23 1.98386 0.00885 0.00284 0.06293 0.06118 2.04504 A24 1.94135 0.01464 0.00100 0.07698 0.07321 2.01456 A25 1.46533 0.00673 -0.00192 0.00204 -0.00164 1.46369 A26 2.04270 -0.00776 -0.00026 -0.02779 -0.02924 2.01346 A27 2.04156 -0.00808 -0.00028 -0.02795 -0.02705 2.01451 A28 2.03808 -0.00663 -0.00041 -0.02465 -0.02641 2.01168 A29 2.04088 -0.00941 -0.00031 -0.03276 -0.03168 2.00920 A30 1.83142 0.01946 0.00236 0.08414 0.08675 1.91817 A31 2.08938 0.00556 -0.00018 0.01837 0.01819 2.10757 A32 2.08920 0.00576 -0.00018 0.01911 0.01892 2.10812 A33 2.10459 -0.01132 0.00036 -0.03751 -0.03716 2.06743 A34 2.08483 0.00733 -0.00034 0.02382 0.02349 2.10832 A35 2.09171 0.00768 -0.00009 0.02593 0.02584 2.11755 A36 2.10657 -0.01501 0.00043 -0.04975 -0.04932 2.05725 D1 0.58904 0.01754 0.00243 0.10730 0.10899 0.69803 D2 -2.59995 0.00806 0.00078 0.04977 0.05200 -2.54795 D3 2.74510 0.02036 0.00350 0.12693 0.12654 2.87164 D4 -0.44389 0.01088 0.00184 0.06940 0.06955 -0.37434 D5 -1.08488 0.01101 0.00098 0.06205 0.06181 -1.02307 D6 2.00931 0.00153 -0.00068 0.00451 0.00482 2.01413 D7 -1.13362 -0.01347 -0.00177 -0.05028 -0.05194 -1.18556 D8 1.09325 0.00979 0.00220 0.09904 0.10255 1.19580 D9 3.03042 -0.01149 -0.00161 -0.05764 -0.06253 2.96788 D10 -1.02590 0.01178 0.00235 0.09168 0.09196 -0.93394 D11 0.31648 0.00446 0.00191 0.05358 0.05696 0.37344 D12 2.54334 0.02773 0.00588 0.20290 0.21146 2.75480 D13 1.16412 0.00007 -0.00140 -0.02488 -0.02708 1.13704 D14 -0.87853 0.00518 0.00014 0.00588 0.00691 -0.87162 D15 -3.07341 -0.00824 -0.00283 -0.06486 -0.06672 -3.14013 D16 -0.74798 -0.00467 -0.00094 -0.03114 -0.03286 -0.78084 D17 -2.79063 0.00044 0.00060 -0.00038 0.00112 -2.78951 D18 1.29767 -0.01299 -0.00237 -0.07112 -0.07250 1.22517 D19 3.04597 0.00886 0.00167 0.06615 0.06308 3.10906 D20 1.00332 0.01397 0.00322 0.09691 0.09707 1.10039 D21 -1.19156 0.00054 0.00024 0.02617 0.02344 -1.16811 D22 0.45958 -0.00882 -0.00229 -0.06882 -0.07027 0.38931 D23 -2.68677 -0.01266 -0.00245 -0.07655 -0.07723 -2.76400 D24 -2.63463 0.00101 -0.00063 -0.01044 -0.01127 -2.64591 D25 0.50220 -0.00284 -0.00079 -0.01816 -0.01823 0.48397 D26 -3.10059 0.00716 0.00144 0.04689 0.04844 -3.05214 D27 0.02860 0.00730 0.00101 0.04714 0.04825 0.07685 D28 -0.01261 -0.00418 -0.00044 -0.02019 -0.02074 -0.03335 D29 3.11657 -0.00404 -0.00088 -0.01994 -0.02093 3.09564 D30 -1.12372 -0.01131 -0.00110 -0.04819 -0.04753 -1.17125 D31 3.01043 -0.01344 -0.00198 -0.06222 -0.06130 2.94913 D32 0.49960 -0.00559 0.00068 -0.00093 0.00206 0.50166 D33 2.02262 -0.00752 -0.00094 -0.04059 -0.04085 1.98178 D34 -0.12641 -0.00965 -0.00182 -0.05461 -0.05461 -0.18102 D35 -2.63724 -0.00179 0.00085 0.00668 0.00874 -2.62850 D36 -1.17309 0.02313 0.00407 0.18597 0.18953 -0.98355 D37 1.97378 0.02385 0.00425 0.19217 0.19593 2.16971 D38 1.96308 0.01874 0.00388 0.17713 0.18151 2.14459 D39 -1.17323 0.01946 0.00407 0.18334 0.18790 -0.98533 D40 0.61495 0.02229 0.00307 0.12575 0.12874 0.74370 D41 -1.64097 -0.00579 -0.00177 -0.06301 -0.06607 -1.70704 D42 2.74933 0.02039 0.00343 0.13131 0.13629 2.88562 D43 0.49341 -0.00769 -0.00141 -0.05745 -0.05852 0.43489 D44 -0.99611 0.00684 0.00008 0.04592 0.04609 -0.95003 D45 3.03115 -0.02124 -0.00477 -0.14284 -0.14873 2.88242 D46 -0.99532 0.00047 0.00075 0.01459 0.01651 -0.97881 D47 1.05190 -0.00577 -0.00064 -0.01922 -0.02024 1.03165 D48 -3.04165 0.00747 0.00215 0.04980 0.05146 -2.99019 D49 0.92159 0.00198 -0.00029 0.00376 0.00514 0.92673 D50 2.96880 -0.00427 -0.00168 -0.03004 -0.03161 2.93719 D51 -1.12474 0.00898 0.00111 0.03898 0.04009 -1.08465 D52 3.13839 -0.00320 -0.00055 -0.01554 -0.01314 3.12525 D53 -1.09758 -0.00944 -0.00194 -0.04934 -0.04989 -1.14747 D54 1.09206 0.00380 0.00085 0.01968 0.02181 1.11387 D55 0.45942 -0.00822 -0.00199 -0.07604 -0.07829 0.38113 D56 -1.78975 -0.02820 -0.00691 -0.21578 -0.22460 -2.01435 D57 2.75045 0.01495 0.00380 0.09615 0.10195 2.85241 D58 0.50129 -0.00504 -0.00112 -0.04359 -0.04436 0.45693 Item Value Threshold Converged? Maximum Force 0.086002 0.000450 NO RMS Force 0.016243 0.000300 NO Maximum Displacement 0.410437 0.001800 NO RMS Displacement 0.101220 0.001200 NO Predicted change in Energy=-8.807106D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.233348 -1.526152 0.176299 2 6 0 -2.710834 -1.604601 -0.009056 3 6 0 -2.158369 -0.229005 0.021246 4 6 0 -3.145132 0.691483 0.758752 5 6 0 -4.392698 0.816110 -0.064789 6 6 0 -4.788929 -0.365368 -0.588649 7 1 0 -4.761928 -0.427769 -1.682049 8 1 0 -2.682283 1.661215 0.967843 9 1 0 -4.513847 1.694512 -0.712010 10 1 0 -4.673493 -2.483125 -0.116817 11 16 0 -3.852701 -0.646861 1.851795 12 8 0 -2.905971 -1.312768 2.691908 13 8 0 -4.989391 -0.265734 2.612083 14 6 0 -0.980807 0.171849 -0.492786 15 6 0 -1.995056 -2.756754 -0.056442 16 1 0 -0.061687 -0.295286 -0.190225 17 1 0 -0.936900 0.972142 -1.205989 18 1 0 -0.917711 -2.735999 -0.106866 19 1 0 -2.480020 -3.719171 -0.033482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535761 0.000000 3 C 2.451973 1.482701 0.000000 4 C 2.537985 2.459704 1.537828 0.000000 5 C 2.360023 2.948155 2.468176 1.500057 0.000000 6 C 1.497075 2.487992 2.703778 2.373708 1.351784 7 H 2.222454 2.896692 3.117570 3.134368 2.073427 8 H 3.632032 3.408915 2.177949 1.094682 2.169343 9 H 3.352678 3.824807 3.128236 2.245571 1.097799 10 H 1.093363 2.153009 3.380232 3.630515 3.311572 11 S 1.930111 2.384091 2.529085 1.867233 2.470866 12 O 2.852324 2.723683 2.977564 2.794872 3.787064 13 O 2.844871 3.722197 3.837769 2.784312 2.948232 14 C 3.729598 2.526413 1.345943 2.553560 3.498464 15 C 2.564859 1.357218 2.534211 3.725259 4.302803 16 H 4.364874 2.960593 2.108361 3.373707 4.473096 17 H 4.361051 3.349492 2.107331 2.969051 3.642694 18 H 3.540814 2.122479 2.800119 4.178317 4.969385 19 H 2.815582 2.127269 3.505383 4.530328 4.922204 6 7 8 9 10 6 C 0.000000 7 H 1.095512 0.000000 8 H 3.311746 3.963674 0.000000 9 H 2.081824 2.346614 2.485487 0.000000 10 H 2.172751 2.585006 4.724083 4.222842 0.000000 11 S 2.628978 3.655510 2.734678 3.534436 2.814427 12 O 3.899378 4.833146 3.444853 4.818263 3.518921 13 O 3.208550 4.303204 3.426282 3.888226 3.530369 14 C 3.847022 4.008836 2.691963 3.853431 4.563569 15 C 3.715871 3.965142 4.586926 5.156341 2.693055 16 H 4.744519 4.933088 3.469371 4.904414 5.104976 17 H 4.124096 4.100881 2.871711 3.682443 5.204546 18 H 4.564902 4.752592 4.858416 5.738277 3.764298 19 H 4.109411 4.331074 5.476506 5.822784 2.519143 11 12 13 14 15 11 S 0.000000 12 O 1.430216 0.000000 13 O 1.419634 2.333086 0.000000 14 C 3.796724 4.006571 5.089246 0.000000 15 C 3.397625 3.235474 4.721466 3.129826 0.000000 16 H 4.320328 4.175154 5.668868 1.074495 3.132832 17 H 4.524722 4.928656 5.703744 1.072873 4.042996 18 H 4.100611 3.716437 5.483928 2.934023 1.078724 19 H 3.857150 3.660596 5.022169 4.195072 1.077944 16 17 18 19 16 H 0.000000 17 H 1.845033 0.000000 18 H 2.587819 3.867654 0.000000 19 H 4.194745 5.075865 1.847382 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162020 -0.110425 1.382386 2 6 0 -1.106240 -0.525331 0.622170 3 6 0 -1.284572 0.385185 -0.534360 4 6 0 0.072484 1.014658 -0.890837 5 6 0 0.489755 1.921994 0.228447 6 6 0 0.262286 1.381909 1.446596 7 1 0 -0.475302 1.906792 2.063531 8 1 0 0.013519 1.534783 -1.852254 9 1 0 0.298068 2.998961 0.135926 10 1 0 0.151644 -0.582414 2.368570 11 16 0 1.099455 -0.418642 -0.276393 12 8 0 0.833067 -1.674688 -0.906397 13 8 0 2.499108 -0.184412 -0.238059 14 6 0 -2.433511 0.627571 -1.192198 15 6 0 -1.850492 -1.625665 0.900367 16 1 0 -2.996272 -0.176412 -1.629750 17 1 0 -2.803235 1.628821 -1.301092 18 1 0 -2.683787 -1.901799 0.273458 19 1 0 -1.623688 -2.257026 1.744112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5343842 1.1055994 0.9594086 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7633079846 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_products_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998103 -0.050553 -0.000817 0.035119 Ang= -7.06 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) = 0.901137199231E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 1.0026 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 0.029105678 0.009310540 0.011507830 2 6 0.018491688 -0.025636416 0.000750989 3 6 0.000376092 0.003709817 0.004532033 4 6 -0.022411032 -0.015890999 -0.008021259 5 6 0.024079129 0.017077365 -0.046673117 6 6 0.033884593 -0.009794131 -0.003458656 7 1 -0.035345768 -0.008163459 0.001856079 8 1 -0.002502998 -0.003479014 0.016043918 9 1 -0.007549509 0.007889427 0.017101330 10 1 -0.008881247 -0.000030189 0.017791635 11 16 -0.011091860 -0.002679552 0.002770324 12 8 0.020132172 -0.009324703 -0.006086238 13 8 -0.024079036 0.012981573 -0.004480787 14 6 -0.009157630 -0.002181330 0.004653619 15 6 -0.019646253 0.028583379 -0.002601092 16 1 0.003237335 -0.012070619 -0.017609579 17 1 0.007329350 0.015680304 0.013043025 18 1 0.000817380 -0.003708076 0.000596925 19 1 0.003211913 -0.002273916 -0.001716980 ------------------------------------------------------------------- Cartesian Forces: Max 0.046673117 RMS 0.015305388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027292746 RMS 0.008337642 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.92D-02 DEPred=-8.81D-02 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 7.82D-01 DXNew= 8.4853D-01 2.3445D+00 Trust test= 8.99D-01 RLast= 7.82D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00249 0.00482 Eigenvalues --- 0.00499 0.00760 0.01200 0.01393 0.02073 Eigenvalues --- 0.02549 0.02689 0.03477 0.05118 0.05735 Eigenvalues --- 0.06345 0.06407 0.07773 0.08247 0.10270 Eigenvalues --- 0.10782 0.12692 0.12950 0.13576 0.15128 Eigenvalues --- 0.15750 0.16000 0.16000 0.16010 0.16383 Eigenvalues --- 0.19404 0.24709 0.24977 0.27068 0.27737 Eigenvalues --- 0.27938 0.28880 0.29115 0.30625 0.30731 Eigenvalues --- 0.31271 0.31384 0.31454 0.31477 0.36925 Eigenvalues --- 0.37226 0.37230 0.37230 0.39390 0.40085 Eigenvalues --- 0.68593 RFO step: Lambda=-7.81744786D-02 EMin= 2.36676410D-03 Quartic linear search produced a step of 0.78461. Iteration 1 RMS(Cart)= 0.10644223 RMS(Int)= 0.03513206 Iteration 2 RMS(Cart)= 0.04010040 RMS(Int)= 0.00608323 Iteration 3 RMS(Cart)= 0.00291921 RMS(Int)= 0.00539162 Iteration 4 RMS(Cart)= 0.00001295 RMS(Int)= 0.00539160 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00539160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90217 -0.00339 0.05060 -0.04326 0.00805 2.91022 R2 2.82906 0.00288 0.01416 -0.00120 0.01534 2.84440 R3 2.06616 -0.00117 -0.00961 0.00206 -0.00756 2.05860 R4 3.64738 -0.01633 -0.05906 -0.06991 -0.13355 3.51384 R5 2.80190 0.00269 0.06821 -0.04045 0.03091 2.83280 R6 2.56477 -0.02729 0.09409 -0.17201 -0.07792 2.48685 R7 2.90607 0.00083 0.04514 -0.03314 0.01350 2.91957 R8 2.54346 0.00162 0.02001 -0.01499 0.00502 2.54849 R9 2.83470 0.00207 0.01228 0.00007 0.01291 2.84761 R10 2.06865 -0.00108 -0.00952 0.00236 -0.00716 2.06149 R11 3.52856 -0.00893 -0.04300 -0.02517 -0.07319 3.45537 R12 2.55450 0.01211 -0.00435 0.04348 0.04290 2.59740 R13 2.07454 -0.00294 -0.00261 -0.00889 -0.01150 2.06303 R14 2.07022 -0.00226 -0.00322 -0.00632 -0.00955 2.06067 R15 2.70272 0.01409 -0.10958 0.11036 0.00079 2.70350 R16 2.68272 0.02037 -0.11107 0.12817 0.01710 2.69982 R17 2.03050 0.00306 0.01262 -0.00055 0.01207 2.04257 R18 2.02744 0.00333 0.01209 0.00054 0.01263 2.04007 R19 2.03849 0.00072 0.01692 -0.01034 0.00657 2.04506 R20 2.03702 0.00055 0.01616 -0.01030 0.00586 2.04288 A1 1.92394 -0.00246 -0.00475 -0.01778 -0.02926 1.89468 A2 1.89866 0.00287 0.00259 0.04052 0.05953 1.95819 A3 1.50327 0.00795 0.07726 0.03609 0.11720 1.62047 A4 1.97389 0.00093 0.01208 0.00255 0.00328 1.97718 A5 1.73505 0.00445 0.00825 0.01777 0.02553 1.76057 A6 2.36150 -0.01220 -0.07481 -0.07096 -0.15372 2.20778 A7 1.89604 -0.00072 -0.03340 0.01132 -0.02933 1.86671 A8 2.17781 -0.00051 0.00441 -0.00278 0.00344 2.18125 A9 2.20408 0.00067 0.02568 -0.01122 0.01652 2.22060 A10 1.90291 -0.00303 -0.02089 0.00477 -0.01787 1.88504 A11 2.20744 0.00255 0.02256 -0.00661 0.01682 2.22425 A12 2.17278 0.00046 -0.00171 0.00197 0.00111 2.17389 A13 1.89663 -0.00243 -0.01477 -0.02167 -0.04242 1.85421 A14 1.92894 0.00255 0.00566 0.02192 0.03396 1.96290 A15 1.66580 0.00462 0.05579 0.00726 0.06276 1.72856 A16 1.96374 0.00060 0.01355 0.00843 0.02115 1.98490 A17 1.63662 0.00481 0.01921 0.03219 0.05736 1.69397 A18 2.32314 -0.00978 -0.07502 -0.05104 -0.12930 2.19384 A19 1.96484 -0.00449 -0.00689 -0.01365 -0.03230 1.93254 A20 2.07366 0.00382 0.05049 0.03387 0.06111 2.13476 A21 2.02475 0.01233 0.06672 0.07422 0.12083 2.14558 A22 1.95076 -0.00396 -0.01056 -0.00772 -0.02016 1.93060 A23 2.04504 0.00365 0.04800 0.02741 0.06017 2.10521 A24 2.01456 0.01099 0.05744 0.06163 0.10343 2.11799 A25 1.46369 0.00202 -0.00128 0.00318 -0.00277 1.46093 A26 2.01346 -0.00676 -0.02294 -0.02397 -0.04870 1.96476 A27 2.01451 -0.00447 -0.02122 -0.01889 -0.03830 1.97622 A28 2.01168 -0.00530 -0.02072 -0.01797 -0.04207 1.96960 A29 2.00920 -0.00518 -0.02486 -0.01739 -0.03893 1.97027 A30 1.91817 0.01484 0.06806 0.05608 0.12484 2.04301 A31 2.10757 0.00347 0.01427 0.00916 0.02343 2.13100 A32 2.10812 0.00346 0.01485 0.00867 0.02351 2.13164 A33 2.06743 -0.00692 -0.02915 -0.01779 -0.04695 2.02048 A34 2.10832 0.00235 0.01843 0.00022 0.01863 2.12695 A35 2.11755 0.00288 0.02027 0.00187 0.02211 2.13966 A36 2.05725 -0.00522 -0.03870 -0.00195 -0.04067 2.01658 D1 0.69803 0.01312 0.08551 0.07409 0.15708 0.85511 D2 -2.54795 0.00763 0.04080 0.04696 0.08930 -2.45865 D3 2.87164 0.01461 0.09928 0.09307 0.18200 3.05364 D4 -0.37434 0.00912 0.05457 0.06594 0.11422 -0.26013 D5 -1.02307 0.00546 0.04849 0.04185 0.08975 -0.93332 D6 2.01413 -0.00003 0.00378 0.01472 0.02197 2.03610 D7 -1.18556 -0.00583 -0.04076 0.01217 -0.02612 -1.21168 D8 1.19580 0.01109 0.08046 0.13163 0.21570 1.41150 D9 2.96788 -0.00839 -0.04906 -0.02900 -0.08381 2.88407 D10 -0.93394 0.00852 0.07215 0.09045 0.15801 -0.77593 D11 0.37344 0.00398 0.04469 0.05472 0.10377 0.47721 D12 2.75480 0.02089 0.16591 0.17418 0.34559 3.10039 D13 1.13704 -0.00378 -0.02125 -0.03184 -0.05292 1.08412 D14 -0.87162 0.00185 0.00542 -0.01089 -0.00185 -0.87348 D15 -3.14013 -0.00904 -0.05235 -0.05160 -0.10000 3.04305 D16 -0.78084 -0.00244 -0.02578 -0.01908 -0.04639 -0.82724 D17 -2.78951 0.00319 0.00088 0.00186 0.00467 -2.78483 D18 1.22517 -0.00770 -0.05688 -0.03884 -0.09348 1.13170 D19 3.10906 0.00459 0.04950 0.04092 0.07791 -3.09622 D20 1.10039 0.01023 0.07616 0.06186 0.12898 1.22937 D21 -1.16811 -0.00067 0.01839 0.02116 0.03083 -1.13729 D22 0.38931 -0.00572 -0.05514 -0.05282 -0.10702 0.28229 D23 -2.76400 -0.00733 -0.06060 -0.04033 -0.09768 -2.86168 D24 -2.64591 -0.00004 -0.00884 -0.02584 -0.03616 -2.68206 D25 0.48397 -0.00165 -0.01430 -0.01335 -0.02682 0.45715 D26 -3.05214 0.00384 0.03801 0.01791 0.05579 -2.99636 D27 0.07685 0.00462 0.03786 0.03149 0.06923 0.14608 D28 -0.03335 -0.00271 -0.01627 -0.01257 -0.02871 -0.06207 D29 3.09564 -0.00193 -0.01642 0.00102 -0.01527 3.08037 D30 -1.17125 -0.00741 -0.03729 -0.01536 -0.04912 -1.22038 D31 2.94913 -0.00821 -0.04809 -0.02568 -0.06844 2.88070 D32 0.50166 -0.00100 0.00162 0.01859 0.02560 0.52726 D33 1.98178 -0.00586 -0.03205 -0.02747 -0.05826 1.92351 D34 -0.18102 -0.00665 -0.04285 -0.03779 -0.07758 -0.25860 D35 -2.62850 0.00056 0.00686 0.00648 0.01646 -2.61204 D36 -0.98355 0.01907 0.14871 0.20477 0.35215 -0.63140 D37 2.16971 0.01901 0.15372 0.20085 0.35325 2.52295 D38 2.14459 0.01721 0.14241 0.21910 0.36284 2.50744 D39 -0.98533 0.01714 0.14743 0.21518 0.36394 -0.62139 D40 0.74370 0.01309 0.10101 0.08273 0.18134 0.92503 D41 -1.70704 -0.00730 -0.05184 -0.07266 -0.12534 -1.83238 D42 2.88562 0.01501 0.10693 0.10087 0.20794 3.09357 D43 0.43489 -0.00537 -0.04592 -0.05453 -0.09873 0.33615 D44 -0.95003 0.00676 0.03616 0.06615 0.10194 -0.84808 D45 2.88242 -0.01362 -0.11669 -0.08924 -0.20473 2.67769 D46 -0.97881 0.00269 0.01295 0.01149 0.02555 -0.95326 D47 1.03165 -0.00441 -0.01588 -0.01548 -0.03233 0.99932 D48 -2.99019 0.00722 0.04038 0.03273 0.07185 -2.91833 D49 0.92673 0.00131 0.00403 -0.00566 0.00075 0.92748 D50 2.93719 -0.00579 -0.02480 -0.03264 -0.05712 2.88007 D51 -1.08465 0.00585 0.03146 0.01558 0.04706 -1.03759 D52 3.12525 0.00061 -0.01031 0.00750 0.00186 3.12711 D53 -1.14747 -0.00649 -0.03915 -0.01948 -0.05602 -1.20349 D54 1.11387 0.00515 0.01711 0.02874 0.04817 1.16204 D55 0.38113 -0.00768 -0.06142 -0.08223 -0.14227 0.23886 D56 -2.01435 -0.02103 -0.17622 -0.18428 -0.36557 -2.37992 D57 2.85241 0.00876 0.07999 0.05283 0.14106 2.99346 D58 0.45693 -0.00459 -0.03481 -0.04922 -0.08225 0.37468 Item Value Threshold Converged? Maximum Force 0.027293 0.000450 NO RMS Force 0.008338 0.000300 NO Maximum Displacement 0.631332 0.001800 NO RMS Displacement 0.131639 0.001200 NO Predicted change in Energy=-7.721483D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.177785 -1.518614 0.253561 2 6 0 -2.670751 -1.623282 -0.045700 3 6 0 -2.113591 -0.233380 0.024381 4 6 0 -3.144146 0.658068 0.752541 5 6 0 -4.312841 0.804979 -0.187291 6 6 0 -4.761324 -0.426318 -0.601994 7 1 0 -5.017951 -0.614928 -1.644909 8 1 0 -2.718303 1.609091 1.075439 9 1 0 -4.500592 1.724010 -0.745827 10 1 0 -4.687561 -2.474442 0.138525 11 16 0 -3.892246 -0.602099 1.846041 12 8 0 -2.932163 -1.248365 2.687048 13 8 0 -5.100644 -0.155230 2.463470 14 6 0 -0.927402 0.199261 -0.449435 15 6 0 -1.994213 -2.749113 -0.127037 16 1 0 -0.038486 -0.414941 -0.419585 17 1 0 -0.802805 1.184879 -0.871902 18 1 0 -0.915164 -2.762615 -0.208467 19 1 0 -2.473137 -3.718242 -0.118094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540021 0.000000 3 C 2.442385 1.499055 0.000000 4 C 2.460759 2.462895 1.544972 0.000000 5 C 2.368897 2.934784 2.441248 1.506889 0.000000 6 C 1.505192 2.472384 2.727647 2.371903 1.374484 7 H 2.264225 3.013900 3.371560 3.298398 2.153594 8 H 3.547973 3.421616 2.205697 1.090894 2.187152 9 H 3.408459 3.878513 3.181567 2.285013 1.091711 10 H 1.089363 2.196801 3.414778 3.545668 3.316801 11 S 1.859442 2.472560 2.572549 1.828502 2.508228 12 O 2.747083 2.770707 2.964802 2.724288 3.792666 13 O 2.755754 3.788864 3.857167 2.723346 2.927313 14 C 3.743032 2.554199 1.348601 2.563046 3.449175 15 C 2.535147 1.315984 2.523111 3.702011 4.243964 16 H 4.336476 2.920394 2.129820 3.488603 4.451098 17 H 4.468337 3.472406 2.129071 2.897969 3.596300 18 H 3.522173 2.099204 2.808465 4.194398 4.926701 19 H 2.807546 2.105504 3.506256 4.512244 4.883525 6 7 8 9 10 6 C 0.000000 7 H 1.090460 0.000000 8 H 3.336257 4.199397 0.000000 9 H 2.170848 2.558640 2.550837 0.000000 10 H 2.179133 2.597612 4.629366 4.294652 0.000000 11 S 2.603665 3.667984 2.619415 3.535343 2.655900 12 O 3.852193 4.849495 3.287564 4.804125 3.328612 13 O 3.096077 4.134844 3.273378 3.767119 3.309796 14 C 3.887619 4.338738 2.742297 3.896203 4.651148 15 C 3.643881 4.000209 4.578668 5.164656 2.720311 16 H 4.726374 5.131909 3.676034 4.959026 5.115363 17 H 4.282369 4.648043 2.764277 3.739009 5.431660 18 H 4.517311 4.848586 4.900158 5.768350 3.799267 19 H 4.038158 4.293926 5.464897 5.841466 2.552756 11 12 13 14 15 11 S 0.000000 12 O 1.430633 0.000000 13 O 1.428683 2.438696 0.000000 14 C 3.834278 3.994023 5.101629 0.000000 15 C 3.479258 3.324315 4.805087 3.151973 0.000000 16 H 4.474322 4.326562 5.831372 1.080883 3.059218 17 H 4.486107 4.808428 5.602858 1.079558 4.177388 18 H 4.213294 3.839954 5.608560 2.971687 1.082201 19 H 3.947409 3.765609 5.124774 4.224442 1.081045 16 17 18 19 16 H 0.000000 17 H 1.829808 0.000000 18 H 2.514898 4.004433 0.000000 19 H 4.114635 5.234389 1.829937 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195828 -0.266112 1.285163 2 6 0 -1.168627 -0.529561 0.621447 3 6 0 -1.296589 0.440018 -0.514647 4 6 0 0.107767 1.007951 -0.818250 5 6 0 0.465651 1.892682 0.347891 6 6 0 0.329820 1.212244 1.534383 7 1 0 -0.141426 1.674096 2.402555 8 1 0 0.152948 1.514284 -1.783462 9 1 0 0.442464 2.982186 0.282504 10 1 0 0.340901 -0.868710 2.181010 11 16 0 1.114738 -0.435522 -0.322453 12 8 0 0.764564 -1.627308 -1.032196 13 8 0 2.506044 -0.130565 -0.211070 14 6 0 -2.419305 0.779620 -1.180159 15 6 0 -1.950267 -1.554944 0.884969 16 1 0 -3.201754 0.063832 -1.389270 17 1 0 -2.588374 1.780465 -1.547817 18 1 0 -2.834995 -1.764590 0.298057 19 1 0 -1.756107 -2.241619 1.697025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5595650 1.0803731 0.9607240 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.6836289008 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_products_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999407 -0.030572 -0.003745 0.015376 Ang= -3.95 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) = 0.203062213610E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0006 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 0.014184793 0.002152653 -0.003406635 2 6 -0.011051733 0.023047089 0.013044814 3 6 0.009253167 0.006981929 0.002009301 4 6 -0.009444082 -0.001886446 -0.015039022 5 6 0.005983586 -0.016475169 -0.034963406 6 6 0.031017514 0.020490958 -0.001106037 7 1 -0.021102565 -0.003029756 0.011860518 8 1 -0.000411957 -0.000858890 0.008838113 9 1 -0.002378269 -0.001679369 0.011724688 10 1 -0.004113759 -0.001423322 0.009216183 11 16 -0.005807575 -0.000957392 -0.007494038 12 8 0.007461157 -0.004887912 0.004392244 13 8 -0.009076688 0.004066350 0.002024969 14 6 -0.018298986 -0.006751275 0.007883772 15 6 0.008262023 -0.014141877 -0.006293166 16 1 -0.002760975 -0.003353679 -0.013500740 17 1 0.004947275 0.004113749 0.012270507 18 1 0.000965880 -0.003275073 -0.000678967 19 1 0.002371193 -0.002132569 -0.000783097 ------------------------------------------------------------------- Cartesian Forces: Max 0.034963406 RMS 0.010917768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023167044 RMS 0.005467518 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.98D-02 DEPred=-7.72D-02 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 1.19D+00 DXNew= 1.4270D+00 3.5832D+00 Trust test= 9.04D-01 RLast= 1.19D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00301 0.00486 Eigenvalues --- 0.00516 0.00673 0.01036 0.01298 0.01776 Eigenvalues --- 0.02711 0.02981 0.03800 0.04444 0.05426 Eigenvalues --- 0.06122 0.06655 0.07592 0.08515 0.11225 Eigenvalues --- 0.12237 0.12404 0.13112 0.14344 0.14836 Eigenvalues --- 0.15745 0.16000 0.16000 0.16015 0.16605 Eigenvalues --- 0.19069 0.24220 0.24982 0.27231 0.27842 Eigenvalues --- 0.28282 0.28816 0.30476 0.30737 0.31210 Eigenvalues --- 0.31383 0.31442 0.31477 0.35207 0.36925 Eigenvalues --- 0.37230 0.37230 0.37265 0.39466 0.40320 Eigenvalues --- 0.70114 RFO step: Lambda=-3.36827177D-02 EMin= 2.36489622D-03 Quartic linear search produced a step of 0.84692. Iteration 1 RMS(Cart)= 0.10394269 RMS(Int)= 0.06104924 Iteration 2 RMS(Cart)= 0.04950873 RMS(Int)= 0.01958232 Iteration 3 RMS(Cart)= 0.02193312 RMS(Int)= 0.00716118 Iteration 4 RMS(Cart)= 0.00102845 RMS(Int)= 0.00709274 Iteration 5 RMS(Cart)= 0.00000182 RMS(Int)= 0.00709274 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00709274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91022 -0.00560 0.00682 -0.03321 -0.02778 2.88244 R2 2.84440 0.00074 0.01299 -0.01197 0.00472 2.84913 R3 2.05860 0.00220 -0.00640 0.01415 0.00774 2.06634 R4 3.51384 -0.00763 -0.11310 0.01496 -0.10131 3.41253 R5 2.83280 -0.00289 0.02617 -0.03980 -0.01368 2.81913 R6 2.48685 0.02317 -0.06599 0.13675 0.07076 2.55761 R7 2.91957 -0.00802 0.01143 -0.05137 -0.03856 2.88101 R8 2.54849 -0.01843 0.00425 -0.11122 -0.10696 2.44152 R9 2.84761 -0.00014 0.01093 -0.01206 0.00051 2.84812 R10 2.06149 0.00171 -0.00606 0.01173 0.00566 2.06716 R11 3.45537 -0.00243 -0.06199 0.02947 -0.03912 3.41625 R12 2.59740 -0.01891 0.03633 -0.12951 -0.08589 2.51151 R13 2.06303 -0.00700 -0.00974 -0.02659 -0.03633 2.02670 R14 2.06067 -0.00585 -0.00809 -0.02263 -0.03071 2.02996 R15 2.70350 0.00980 0.00067 0.03594 0.03661 2.74011 R16 2.69982 0.00982 0.01448 0.02587 0.04035 2.74017 R17 2.04257 -0.00074 0.01022 -0.01179 -0.00157 2.04100 R18 2.04007 -0.00048 0.01070 -0.01113 -0.00043 2.03964 R19 2.04506 0.00106 0.00557 -0.00186 0.00371 2.04877 R20 2.04288 0.00085 0.00496 -0.00216 0.00280 2.04568 A1 1.89468 -0.00271 -0.02478 -0.00056 -0.03059 1.86409 A2 1.95819 0.00264 0.05042 0.01939 0.08490 2.04309 A3 1.62047 0.00500 0.09926 -0.01542 0.08817 1.70864 A4 1.97718 0.00240 0.00278 0.01459 0.00521 1.98239 A5 1.76057 -0.00002 0.02162 -0.02542 -0.00453 1.75605 A6 2.20778 -0.00727 -0.13019 0.00096 -0.13897 2.06881 A7 1.86671 -0.00233 -0.02484 0.01297 -0.02120 1.84551 A8 2.18125 0.00180 0.00291 0.00796 0.01446 2.19571 A9 2.22060 0.00042 0.01399 -0.01120 0.00702 2.22761 A10 1.88504 0.00058 -0.01513 0.02138 0.00220 1.88724 A11 2.22425 -0.00054 0.01424 -0.01798 -0.00270 2.22155 A12 2.17389 -0.00004 0.00094 -0.00329 -0.00085 2.17303 A13 1.85421 -0.00350 -0.03592 -0.00950 -0.04927 1.80494 A14 1.96290 0.00197 0.02876 0.00505 0.03691 1.99982 A15 1.72856 0.00237 0.05315 -0.02852 0.02435 1.75291 A16 1.98490 0.00267 0.01792 0.02091 0.04087 2.02577 A17 1.69397 0.00182 0.04858 -0.00478 0.04874 1.74272 A18 2.19384 -0.00567 -0.10950 0.00910 -0.10226 2.09159 A19 1.93254 0.00037 -0.02736 0.02996 -0.01348 1.91906 A20 2.13476 -0.00116 0.05175 -0.01012 0.00902 2.14379 A21 2.14558 0.00429 0.10233 -0.00027 0.07150 2.21708 A22 1.93060 0.00211 -0.01707 0.03438 0.01111 1.94171 A23 2.10521 -0.00141 0.05096 -0.00959 0.01640 2.12161 A24 2.11799 0.00366 0.08759 0.00667 0.07005 2.18804 A25 1.46093 -0.00268 -0.00234 -0.00618 -0.01413 1.44679 A26 1.96476 0.00040 -0.04125 0.03182 -0.01014 1.95462 A27 1.97622 -0.00028 -0.03243 0.01716 -0.01359 1.96262 A28 1.96960 0.00071 -0.03563 0.02815 -0.01002 1.95959 A29 1.97027 -0.00043 -0.03297 0.01913 -0.01050 1.95977 A30 2.04301 0.00118 0.10573 -0.06640 0.03940 2.08241 A31 2.13100 0.00133 0.01984 -0.00534 0.01448 2.14548 A32 2.13164 0.00128 0.01991 -0.00585 0.01403 2.14567 A33 2.02048 -0.00260 -0.03976 0.01135 -0.02844 1.99204 A34 2.12695 0.00234 0.01577 0.00549 0.02104 2.14798 A35 2.13966 0.00202 0.01873 0.00062 0.01912 2.15878 A36 2.01658 -0.00436 -0.03444 -0.00613 -0.04080 1.97579 D1 0.85511 0.00328 0.13304 -0.01902 0.11048 0.96559 D2 -2.45865 0.00264 0.07563 0.03650 0.11225 -2.34641 D3 3.05364 0.00624 0.15414 0.01320 0.15604 -3.07350 D4 -0.26013 0.00560 0.09673 0.06872 0.15781 -0.10232 D5 -0.93332 0.00187 0.07601 0.01352 0.08972 -0.84360 D6 2.03610 0.00123 0.01861 0.06905 0.09148 2.12758 D7 -1.21168 -0.00075 -0.02212 0.06460 0.04660 -1.16508 D8 1.41150 0.00844 0.18268 0.12538 0.31016 1.72166 D9 2.88407 -0.00384 -0.07098 0.02932 -0.04481 2.83926 D10 -0.77593 0.00535 0.13382 0.09009 0.21874 -0.55719 D11 0.47721 0.00401 0.08789 0.03864 0.13256 0.60976 D12 3.10039 0.01320 0.29269 0.09942 0.39611 -2.78668 D13 1.08412 -0.00156 -0.04482 -0.00087 -0.04457 1.03956 D14 -0.87348 -0.00128 -0.00157 -0.03049 -0.02779 -0.90127 D15 3.04305 -0.00317 -0.08469 0.01835 -0.06228 2.98077 D16 -0.82724 0.00011 -0.03929 0.00619 -0.03285 -0.86009 D17 -2.78483 0.00040 0.00396 -0.02343 -0.01608 -2.80091 D18 1.13170 -0.00149 -0.07917 0.02541 -0.05057 1.08113 D19 -3.09622 0.00282 0.06598 0.01185 0.06466 -3.03156 D20 1.22937 0.00311 0.10923 -0.01777 0.08143 1.31080 D21 -1.13729 0.00121 0.02611 0.03108 0.04694 -1.09034 D22 0.28229 -0.00371 -0.09064 -0.02931 -0.11876 0.16353 D23 -2.86168 -0.00257 -0.08272 0.01720 -0.06193 -2.92361 D24 -2.68206 -0.00322 -0.03062 -0.08902 -0.12145 -2.80351 D25 0.45715 -0.00208 -0.02271 -0.04252 -0.06462 0.39253 D26 -2.99636 0.00005 0.04725 -0.06817 -0.02166 -3.01802 D27 0.14608 0.00096 0.05863 -0.03947 0.01841 0.16449 D28 -0.06207 -0.00094 -0.02432 0.00161 -0.02195 -0.08402 D29 3.08037 -0.00003 -0.01294 0.03030 0.01812 3.09848 D30 -1.22038 -0.00034 -0.04160 0.05108 0.01415 -1.20622 D31 2.88070 -0.00249 -0.05796 0.02821 -0.02542 2.85528 D32 0.52726 0.00162 0.02168 0.03473 0.06196 0.58921 D33 1.92351 -0.00144 -0.04934 0.00628 -0.04071 1.88280 D34 -0.25860 -0.00359 -0.06570 -0.01659 -0.08028 -0.33888 D35 -2.61204 0.00052 0.01394 -0.01008 0.00710 -2.60495 D36 -0.63140 0.01150 0.29824 0.17006 0.46692 -0.16448 D37 2.52295 0.01118 0.29917 0.15466 0.45244 2.97540 D38 2.50744 0.01281 0.30730 0.22379 0.53247 3.03991 D39 -0.62139 0.01249 0.30823 0.20838 0.51800 -0.10339 D40 0.92503 0.00561 0.15358 0.01019 0.15930 1.08433 D41 -1.83238 -0.00454 -0.10615 -0.04161 -0.14376 -1.97614 D42 3.09357 0.00730 0.17611 0.02330 0.19605 -2.99357 D43 0.33615 -0.00285 -0.08362 -0.02850 -0.10701 0.22914 D44 -0.84808 0.00317 0.08634 0.04368 0.12914 -0.71894 D45 2.67769 -0.00698 -0.17339 -0.00812 -0.17392 2.50377 D46 -0.95326 0.00092 0.02164 -0.01680 0.00521 -0.94806 D47 0.99932 0.00030 -0.02738 0.01665 -0.01180 0.98752 D48 -2.91833 0.00235 0.06085 -0.03399 0.02605 -2.89229 D49 0.92748 -0.00187 0.00064 -0.03272 -0.02988 0.89760 D50 2.88007 -0.00250 -0.04838 0.00073 -0.04689 2.83318 D51 -1.03759 -0.00044 0.03986 -0.04991 -0.00904 -1.04663 D52 3.12711 -0.00018 0.00158 -0.00187 0.00213 3.12924 D53 -1.20349 -0.00080 -0.04744 0.03158 -0.01489 -1.21838 D54 1.16204 0.00125 0.04079 -0.01906 0.02297 1.18500 D55 0.23886 -0.00459 -0.12049 -0.05018 -0.16783 0.07103 D56 -2.37992 -0.01211 -0.30961 -0.10596 -0.42407 -2.80399 D57 2.99346 0.00421 0.11946 -0.00050 0.13377 3.12723 D58 0.37468 -0.00331 -0.06966 -0.05629 -0.12247 0.25221 Item Value Threshold Converged? Maximum Force 0.023167 0.000450 NO RMS Force 0.005468 0.000300 NO Maximum Displacement 0.942181 0.001800 NO RMS Displacement 0.150832 0.001200 NO Predicted change in Energy=-4.468860D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.114755 -1.497296 0.313194 2 6 0 -2.637660 -1.611143 -0.049902 3 6 0 -2.085135 -0.230170 0.064767 4 6 0 -3.145870 0.652975 0.712218 5 6 0 -4.214378 0.749292 -0.346339 6 6 0 -4.709662 -0.457228 -0.601944 7 1 0 -5.252329 -0.731741 -1.487424 8 1 0 -2.770119 1.602766 1.103763 9 1 0 -4.451190 1.665055 -0.851827 10 1 0 -4.690385 -2.426148 0.352454 11 16 0 -3.924063 -0.535883 1.829886 12 8 0 -2.970558 -1.140465 2.739734 13 8 0 -5.192135 -0.057446 2.345343 14 6 0 -0.939833 0.192235 -0.358456 15 6 0 -1.950416 -2.764831 -0.218637 16 1 0 -0.170844 -0.469078 -0.729716 17 1 0 -0.668554 1.236812 -0.373322 18 1 0 -0.876981 -2.797685 -0.367199 19 1 0 -2.416238 -3.741302 -0.255826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525322 0.000000 3 C 2.405552 1.491817 0.000000 4 C 2.391992 2.442403 1.524565 0.000000 5 C 2.343516 2.854044 2.379502 1.507160 0.000000 6 C 1.507692 2.435049 2.717389 2.324870 1.329033 7 H 2.263267 3.110677 3.562582 3.345600 2.138429 8 H 3.470365 3.417265 2.215485 1.093892 2.217454 9 H 3.386876 3.829549 3.167056 2.274732 1.072483 10 H 1.093461 2.244950 3.419417 3.463518 3.286078 11 S 1.805833 2.518852 2.567247 1.807802 2.543995 12 O 2.706401 2.848583 2.961090 2.712560 3.826502 13 O 2.713586 3.830994 3.858019 2.712747 2.975229 14 C 3.658655 2.495996 1.291999 2.495040 3.321612 15 C 2.563952 1.353430 2.554011 3.738583 4.182211 16 H 4.207056 2.802078 2.086334 3.491269 4.240468 17 H 4.452297 3.477475 2.085824 2.767012 3.579284 18 H 3.554873 2.146753 2.870254 4.268495 4.870287 19 H 2.871290 2.151514 3.541251 4.558415 4.838071 6 7 8 9 10 6 C 0.000000 7 H 1.074207 0.000000 8 H 3.303762 4.280835 0.000000 9 H 2.152517 2.605847 2.579577 0.000000 10 H 2.188126 2.563581 4.525930 4.271469 0.000000 11 S 2.556785 3.578715 2.536269 3.509070 2.518562 12 O 3.828591 4.821037 3.200296 4.791923 3.210901 13 O 3.013156 3.892095 3.188101 3.706468 3.135938 14 C 3.833106 4.552573 2.734526 3.839563 4.629035 15 C 3.617374 4.079939 4.636439 5.126275 2.819270 16 H 4.540631 5.144376 3.796105 4.784433 5.042565 17 H 4.387778 5.111499 2.594663 3.836756 5.488092 18 H 4.496920 4.966558 5.011154 5.738107 3.898460 19 H 4.020539 4.314823 5.525648 5.807318 2.696550 11 12 13 14 15 11 S 0.000000 12 O 1.450005 0.000000 13 O 1.450037 2.502774 0.000000 14 C 3.771554 3.936841 5.045290 0.000000 15 C 3.613853 3.525792 4.940918 3.128110 0.000000 16 H 4.543421 4.508463 5.902440 1.080052 2.949332 17 H 4.312181 4.543323 5.434062 1.079331 4.204789 18 H 4.384932 4.096641 5.786825 2.990593 1.084165 19 H 4.110772 4.005622 5.295515 4.202740 1.082529 16 17 18 19 16 H 0.000000 17 H 1.812400 0.000000 18 H 2.460174 4.039882 0.000000 19 H 3.996726 5.277294 1.808903 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163342 -0.344090 1.204407 2 6 0 -1.220333 -0.502819 0.582430 3 6 0 -1.262216 0.454312 -0.561102 4 6 0 0.144122 1.004146 -0.771325 5 6 0 0.369085 1.863764 0.446041 6 6 0 0.323737 1.116102 1.543890 7 1 0 0.158321 1.483252 2.539761 8 1 0 0.303015 1.489623 -1.738623 9 1 0 0.465256 2.930693 0.394733 10 1 0 0.418052 -1.015477 2.029039 11 16 0 1.131706 -0.440232 -0.316797 12 8 0 0.790959 -1.609020 -1.104415 13 8 0 2.527446 -0.108040 -0.106640 14 6 0 -2.300988 0.824434 -1.234319 15 6 0 -2.117587 -1.470283 0.883629 16 1 0 -3.267516 0.354257 -1.128156 17 1 0 -2.279073 1.631416 -1.950738 18 1 0 -3.043638 -1.609156 0.337225 19 1 0 -2.003929 -2.157800 1.712044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5922816 1.0631722 0.9657315 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 353.4190390280 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_products_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 -0.011845 0.012957 0.010775 Ang= -2.36 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) = -0.113202469524E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9997 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 -0.003336068 -0.016304204 -0.008389166 2 6 0.010740924 -0.031135611 0.008256445 3 6 -0.041212870 -0.017206448 0.018008015 4 6 0.001972453 0.013906182 -0.000435625 5 6 0.007470622 0.023742852 0.001264993 6 6 -0.002136005 -0.021998755 -0.016390658 7 1 -0.011458243 -0.003372858 0.004045256 8 1 -0.000195716 0.001294383 0.002011869 9 1 0.000574154 0.004583184 0.001392820 10 1 0.001514650 -0.003964645 0.000293673 11 16 -0.003809683 0.001565296 0.014039719 12 8 -0.007964389 0.004488115 -0.002503676 13 8 0.008610787 -0.003666503 -0.000447430 14 6 0.049096452 0.017050402 -0.017653314 15 6 -0.015041365 0.024919107 -0.003054913 16 1 0.002735442 0.000508945 -0.004383203 17 1 0.004875595 0.002052138 0.002223189 18 1 -0.002290576 0.001043803 0.000346122 19 1 -0.000146161 0.002494616 0.001375883 ------------------------------------------------------------------- Cartesian Forces: Max 0.049096452 RMS 0.013203275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063170846 RMS 0.008001291 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.16D-02 DEPred=-4.47D-02 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 1.40D+00 DXNew= 2.4000D+00 4.2065D+00 Trust test= 7.08D-01 RLast= 1.40D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00242 0.00334 0.00494 Eigenvalues --- 0.00520 0.00556 0.00793 0.01235 0.01685 Eigenvalues --- 0.02567 0.03255 0.03639 0.04540 0.05184 Eigenvalues --- 0.05933 0.06931 0.07486 0.08606 0.11521 Eigenvalues --- 0.12238 0.12970 0.14171 0.15272 0.15603 Eigenvalues --- 0.15962 0.16000 0.16001 0.16038 0.16864 Eigenvalues --- 0.18664 0.24202 0.24898 0.27350 0.27722 Eigenvalues --- 0.28437 0.28901 0.30692 0.30806 0.31238 Eigenvalues --- 0.31383 0.31441 0.31476 0.36909 0.37174 Eigenvalues --- 0.37230 0.37230 0.39118 0.39884 0.55480 Eigenvalues --- 0.70072 RFO step: Lambda=-2.02658912D-02 EMin= 2.36614273D-03 Quartic linear search produced a step of -0.01440. Iteration 1 RMS(Cart)= 0.05755514 RMS(Int)= 0.00216034 Iteration 2 RMS(Cart)= 0.00223957 RMS(Int)= 0.00048964 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00048962 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88244 -0.00105 0.00040 -0.01444 -0.01376 2.86868 R2 2.84913 0.00609 -0.00007 0.01066 0.01083 2.85996 R3 2.06634 0.00258 -0.00011 0.01032 0.01020 2.07655 R4 3.41253 0.01216 0.00146 0.05977 0.06124 3.47377 R5 2.81913 0.01196 0.00020 0.01092 0.01106 2.83018 R6 2.55761 -0.03297 -0.00102 -0.06818 -0.06920 2.48841 R7 2.88101 0.01012 0.00056 0.00597 0.00615 2.88716 R8 2.44152 0.06317 0.00154 0.12486 0.12640 2.56792 R9 2.84812 0.00578 -0.00001 0.01382 0.01362 2.86174 R10 2.06716 0.00178 -0.00008 0.00769 0.00761 2.07477 R11 3.41625 0.00930 0.00056 0.04195 0.04250 3.45875 R12 2.51151 0.03165 0.00124 0.04191 0.04327 2.55477 R13 2.02670 0.00313 0.00052 -0.00059 -0.00007 2.02663 R14 2.02996 0.00332 0.00044 0.00101 0.00145 2.03141 R15 2.74011 -0.00868 -0.00053 -0.00489 -0.00542 2.73470 R16 2.74017 -0.00890 -0.00058 -0.00826 -0.00884 2.73134 R17 2.04100 0.00314 0.00002 0.00243 0.00246 2.04346 R18 2.03964 0.00318 0.00001 0.00271 0.00272 2.04236 R19 2.04877 -0.00235 -0.00005 -0.00643 -0.00648 2.04229 R20 2.04568 -0.00223 -0.00004 -0.00624 -0.00628 2.03940 A1 1.86409 0.00099 0.00044 -0.00097 -0.00051 1.86357 A2 2.04309 0.00121 -0.00122 0.00784 0.00643 2.04952 A3 1.70864 -0.00333 -0.00127 -0.01440 -0.01603 1.69261 A4 1.98239 -0.00060 -0.00008 0.01384 0.01354 1.99592 A5 1.75605 -0.00032 0.00007 -0.02206 -0.02160 1.73445 A6 2.06881 0.00166 0.00200 0.00848 0.01070 2.07951 A7 1.84551 0.00643 0.00031 0.03117 0.03151 1.87702 A8 2.19571 -0.00304 -0.00021 -0.00705 -0.00816 2.18755 A9 2.22761 -0.00332 -0.00010 -0.01417 -0.01513 2.21248 A10 1.88724 -0.00254 -0.00003 0.00377 0.00352 1.89076 A11 2.22155 0.00021 0.00004 -0.00835 -0.00823 2.21332 A12 2.17303 0.00234 0.00001 0.00357 0.00357 2.17661 A13 1.80494 0.00147 0.00071 0.00495 0.00547 1.81041 A14 1.99982 0.00156 -0.00053 0.01136 0.01073 2.01055 A15 1.75291 -0.00257 -0.00035 -0.01800 -0.01824 1.73467 A16 2.02577 -0.00046 -0.00059 0.01111 0.01036 2.03613 A17 1.74272 -0.00039 -0.00070 -0.01084 -0.01165 1.73106 A18 2.09159 0.00016 0.00147 -0.00274 -0.00118 2.09041 A19 1.91906 -0.00097 0.00019 0.01109 0.01172 1.93078 A20 2.14379 -0.00276 -0.00013 -0.01817 -0.01888 2.12490 A21 2.21708 0.00385 -0.00103 0.01167 0.01004 2.22712 A22 1.94171 -0.00293 -0.00016 0.00742 0.00638 1.94809 A23 2.12161 -0.00155 -0.00024 -0.00680 -0.00977 2.11185 A24 2.18804 0.00528 -0.00101 0.02852 0.02532 2.21336 A25 1.44679 0.00436 0.00020 0.01133 0.01118 1.45798 A26 1.95462 -0.00036 0.00015 0.01715 0.01725 1.97187 A27 1.96262 0.00037 0.00020 0.00985 0.00993 1.97255 A28 1.95959 -0.00128 0.00014 0.00976 0.00960 1.96919 A29 1.95977 0.00087 0.00015 0.01149 0.01169 1.97146 A30 2.08241 -0.00197 -0.00057 -0.04037 -0.04084 2.04157 A31 2.14548 0.00171 -0.00021 0.00496 0.00473 2.15020 A32 2.14567 0.00223 -0.00020 0.00718 0.00696 2.15262 A33 1.99204 -0.00393 0.00041 -0.01213 -0.01174 1.98030 A34 2.14798 -0.00039 -0.00030 -0.00153 -0.00192 2.14606 A35 2.15878 -0.00118 -0.00028 -0.00633 -0.00669 2.15209 A36 1.97579 0.00160 0.00059 0.00868 0.00918 1.98497 D1 0.96559 0.00147 -0.00159 0.00345 0.00180 0.96739 D2 -2.34641 0.00175 -0.00162 0.06105 0.05980 -2.28661 D3 -3.07350 0.00248 -0.00225 0.02784 0.02530 -3.04820 D4 -0.10232 0.00276 -0.00227 0.08544 0.08330 -0.01901 D5 -0.84360 0.00275 -0.00129 0.03215 0.03032 -0.81328 D6 2.12758 0.00303 -0.00132 0.08975 0.08832 2.21591 D7 -1.16508 0.00259 -0.00067 0.04628 0.04568 -1.11940 D8 1.72166 0.00651 -0.00447 0.16506 0.15968 1.88134 D9 2.83926 0.00061 0.00065 0.02593 0.02678 2.86603 D10 -0.55719 0.00453 -0.00315 0.14471 0.14078 -0.41641 D11 0.60976 -0.00086 -0.00191 0.02290 0.02100 0.63077 D12 -2.78668 0.00306 -0.00570 0.14168 0.13501 -2.65168 D13 1.03956 -0.00164 0.00064 -0.01885 -0.01808 1.02148 D14 -0.90127 -0.00192 0.00040 -0.03413 -0.03355 -0.93482 D15 2.98077 0.00104 0.00090 -0.00168 -0.00049 2.98028 D16 -0.86009 -0.00177 0.00047 -0.00966 -0.00960 -0.86969 D17 -2.80091 -0.00206 0.00023 -0.02494 -0.02508 -2.82599 D18 1.08113 0.00090 0.00073 0.00751 0.00798 1.08911 D19 -3.03156 -0.00174 -0.00093 -0.01518 -0.01630 -3.04786 D20 1.31080 -0.00202 -0.00117 -0.03046 -0.03178 1.27902 D21 -1.09034 0.00093 -0.00068 0.00199 0.00129 -1.08906 D22 0.16353 -0.00049 0.00171 -0.02998 -0.02859 0.13494 D23 -2.92361 -0.00083 0.00089 -0.01006 -0.00957 -2.93318 D24 -2.80351 -0.00084 0.00175 -0.09004 -0.08867 -2.89218 D25 0.39253 -0.00118 0.00093 -0.07012 -0.06965 0.32288 D26 -3.01802 -0.00069 0.00031 -0.05216 -0.05136 -3.06938 D27 0.16449 -0.00157 -0.00027 -0.07889 -0.07867 0.08582 D28 -0.08402 0.00058 0.00032 0.02250 0.02233 -0.06169 D29 3.09848 -0.00031 -0.00026 -0.00423 -0.00498 3.09351 D30 -1.20622 0.00067 -0.00020 0.04072 0.04034 -1.16588 D31 2.85528 -0.00087 0.00037 0.01543 0.01556 2.87084 D32 0.58921 -0.00012 -0.00089 0.02532 0.02411 0.61333 D33 1.88280 0.00092 0.00059 0.02103 0.02136 1.90417 D34 -0.33888 -0.00062 0.00116 -0.00427 -0.00342 -0.34230 D35 -2.60495 0.00013 -0.00010 0.00562 0.00513 -2.59981 D36 -0.16448 0.00275 -0.00672 0.11679 0.11009 -0.05439 D37 2.97540 0.00329 -0.00651 0.13056 0.12408 3.09947 D38 3.03991 0.00251 -0.00767 0.13985 0.13215 -3.11112 D39 -0.10339 0.00305 -0.00746 0.15362 0.14614 0.04274 D40 1.08433 -0.00130 -0.00229 0.00128 -0.00134 1.08299 D41 -1.97614 -0.00295 0.00207 -0.05654 -0.05467 -2.03081 D42 -2.99357 0.00157 -0.00282 0.02713 0.02408 -2.96949 D43 0.22914 -0.00008 0.00154 -0.03069 -0.02925 0.19990 D44 -0.71894 0.00118 -0.00186 0.02219 0.01996 -0.69898 D45 2.50377 -0.00047 0.00250 -0.03563 -0.03336 2.47041 D46 -0.94806 0.00056 -0.00007 -0.00325 -0.00335 -0.95140 D47 0.98752 0.00185 0.00017 0.01995 0.02016 1.00768 D48 -2.89229 -0.00156 -0.00038 -0.01864 -0.01905 -2.91134 D49 0.89760 0.00140 0.00043 -0.00487 -0.00440 0.89320 D50 2.83318 0.00269 0.00068 0.01833 0.01911 2.85229 D51 -1.04663 -0.00072 0.00013 -0.02026 -0.02010 -1.06673 D52 3.12924 0.00057 -0.00003 -0.00124 -0.00141 3.12782 D53 -1.21838 0.00186 0.00021 0.02195 0.02210 -1.19628 D54 1.18500 -0.00156 -0.00033 -0.01663 -0.01711 1.16789 D55 0.07103 -0.00047 0.00242 -0.03098 -0.02882 0.04221 D56 -2.80399 -0.00329 0.00611 -0.14881 -0.14450 -2.94850 D57 3.12723 0.00087 -0.00193 0.02814 0.02674 -3.12921 D58 0.25221 -0.00195 0.00176 -0.08969 -0.08894 0.16327 Item Value Threshold Converged? Maximum Force 0.063171 0.000450 NO RMS Force 0.008001 0.000300 NO Maximum Displacement 0.283813 0.001800 NO RMS Displacement 0.057525 0.001200 NO Predicted change in Energy=-1.289438D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.118131 -1.535913 0.310273 2 6 0 -2.641236 -1.615009 -0.031740 3 6 0 -2.075045 -0.233830 0.089846 4 6 0 -3.146308 0.673305 0.692949 5 6 0 -4.213655 0.731337 -0.379763 6 6 0 -4.724697 -0.498899 -0.610126 7 1 0 -5.369190 -0.787293 -1.420698 8 1 0 -2.781980 1.634797 1.077951 9 1 0 -4.467387 1.648493 -0.874325 10 1 0 -4.677502 -2.480442 0.359928 11 16 0 -3.941001 -0.519235 1.831492 12 8 0 -3.013599 -1.087543 2.786041 13 8 0 -5.206524 -0.048651 2.347310 14 6 0 -0.856446 0.187351 -0.339331 15 6 0 -1.969420 -2.725453 -0.254385 16 1 0 -0.126264 -0.472138 -0.787918 17 1 0 -0.518367 1.210486 -0.255884 18 1 0 -0.903429 -2.742272 -0.431498 19 1 0 -2.430924 -3.700374 -0.289354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518040 0.000000 3 C 2.432737 1.497669 0.000000 4 C 2.443671 2.452887 1.527820 0.000000 5 C 2.371856 2.845868 2.392851 1.514368 0.000000 6 C 1.513425 2.433319 2.753340 2.358682 1.351929 7 H 2.263149 3.171128 3.665987 3.397360 2.173716 8 H 3.525341 3.436927 2.228873 1.097919 2.234024 9 H 3.415508 3.833435 3.193128 2.269932 1.072449 10 H 1.098861 2.246943 3.448621 3.521588 3.328336 11 S 1.838238 2.522250 2.568380 1.830292 2.554979 12 O 2.747809 2.890807 2.979794 2.738472 3.843276 13 O 2.747011 3.833283 3.864789 2.739091 3.005178 14 C 3.745692 2.555111 1.358885 2.558363 3.401236 15 C 2.520079 1.316811 2.517505 3.719417 4.123313 16 H 4.274651 2.864096 2.150583 3.553262 4.280386 17 H 4.563063 3.541220 2.151470 2.845158 3.728282 18 H 3.512810 2.109621 2.817226 4.238049 4.798566 19 H 2.809112 2.111716 3.505335 4.539358 4.777695 6 7 8 9 10 6 C 0.000000 7 H 1.074974 0.000000 8 H 3.343114 4.336291 0.000000 9 H 2.178830 2.654209 2.579179 0.000000 10 H 2.206750 2.552610 4.587347 4.314584 0.000000 11 S 2.564389 3.562067 2.559493 3.506789 2.560131 12 O 3.848156 4.830695 3.222166 4.795588 3.254960 13 O 3.030067 3.843167 3.213048 3.715582 3.184833 14 C 3.937973 4.741745 2.794900 3.931927 4.712382 15 C 3.560287 4.083527 4.631107 5.074994 2.787672 16 H 4.601946 5.290369 3.869557 4.832173 5.105350 17 H 4.554196 5.373863 2.661410 4.021080 5.594692 18 H 4.434718 4.974283 4.996611 5.672452 3.865040 19 H 3.951422 4.289452 5.518770 5.753239 2.637596 11 12 13 14 15 11 S 0.000000 12 O 1.447139 0.000000 13 O 1.445361 2.465908 0.000000 14 C 3.837475 4.005822 5.118292 0.000000 15 C 3.620140 3.607943 4.940944 3.119351 0.000000 16 H 4.627715 4.635581 5.984817 1.081352 2.959612 17 H 4.366177 4.556362 5.508254 1.080771 4.194898 18 H 4.392022 4.188497 5.787400 2.931449 1.080735 19 H 4.110714 4.077310 5.290656 4.194745 1.079204 16 17 18 19 16 H 0.000000 17 H 1.807768 0.000000 18 H 2.425805 3.975350 0.000000 19 H 3.997691 5.270251 1.808703 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168564 -0.372560 1.228815 2 6 0 -1.199423 -0.535543 0.591247 3 6 0 -1.274247 0.412686 -0.565591 4 6 0 0.108657 1.028289 -0.772575 5 6 0 0.317132 1.869483 0.469296 6 6 0 0.316844 1.093020 1.576010 7 1 0 0.277660 1.426815 2.597095 8 1 0 0.257349 1.529698 -1.737928 9 1 0 0.417196 2.936030 0.418190 10 1 0 0.432195 -1.060403 2.044209 11 16 0 1.146388 -0.412124 -0.327274 12 8 0 0.868393 -1.576936 -1.139765 13 8 0 2.535962 -0.066515 -0.130537 14 6 0 -2.386422 0.754690 -1.267496 15 6 0 -2.089880 -1.447660 0.921584 16 1 0 -3.359954 0.322104 -1.081951 17 1 0 -2.382487 1.476477 -2.071904 18 1 0 -3.027464 -1.570703 0.398340 19 1 0 -1.958881 -2.132852 1.745011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5830410 1.0337925 0.9605661 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 351.9192874275 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_products_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.001208 -0.003401 -0.010593 Ang= -1.28 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) = -0.190187417230E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 0.9995 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 -0.004685360 0.002263373 -0.000683251 2 6 -0.006944505 0.015059979 0.007971074 3 6 0.031445387 0.014445481 -0.011626473 4 6 0.002049942 -0.000785559 -0.003912991 5 6 0.000446682 -0.003496274 0.002529071 6 6 0.006693816 0.000457640 -0.003414708 7 1 -0.005820336 -0.000626426 0.003417428 8 1 -0.001578245 -0.001784085 0.000234257 9 1 0.000279247 0.002167867 0.000044346 10 1 0.003209468 0.000582806 0.000813881 11 16 -0.002207680 0.000516575 0.007302129 12 8 -0.003360072 0.002173482 -0.005496803 13 8 0.003626953 -0.001085304 -0.003726652 14 6 -0.030555512 -0.011335390 0.012508844 15 6 0.008744654 -0.014107801 -0.006791762 16 1 -0.001791096 0.000241826 0.000483753 17 1 -0.001291180 -0.001336719 0.000719315 18 1 0.001471074 -0.001306450 -0.000308057 19 1 0.000266763 -0.002045021 -0.000063400 ------------------------------------------------------------------- Cartesian Forces: Max 0.031445387 RMS 0.007892912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038348493 RMS 0.004315678 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -7.70D-03 DEPred=-1.29D-02 R= 5.97D-01 TightC=F SS= 1.41D+00 RLast= 5.08D-01 DXNew= 4.0363D+00 1.5225D+00 Trust test= 5.97D-01 RLast= 5.08D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00239 0.00335 0.00496 Eigenvalues --- 0.00506 0.00545 0.00741 0.01425 0.01641 Eigenvalues --- 0.02496 0.03295 0.03622 0.04557 0.05070 Eigenvalues --- 0.06097 0.06723 0.07646 0.08629 0.11337 Eigenvalues --- 0.12249 0.13160 0.14429 0.15447 0.15750 Eigenvalues --- 0.15981 0.16000 0.16001 0.16043 0.16865 Eigenvalues --- 0.18742 0.24642 0.24844 0.27463 0.27751 Eigenvalues --- 0.28600 0.29178 0.30793 0.31045 0.31301 Eigenvalues --- 0.31383 0.31475 0.31882 0.36899 0.37173 Eigenvalues --- 0.37230 0.37230 0.38723 0.39858 0.67219 Eigenvalues --- 0.76728 RFO step: Lambda=-5.04978862D-03 EMin= 2.37310321D-03 Quartic linear search produced a step of -0.18672. Iteration 1 RMS(Cart)= 0.05863251 RMS(Int)= 0.00248101 Iteration 2 RMS(Cart)= 0.00245771 RMS(Int)= 0.00065483 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00065483 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86868 0.00228 0.00257 -0.00063 0.00217 2.87085 R2 2.85996 -0.00110 -0.00202 0.00387 0.00251 2.86247 R3 2.07655 -0.00210 -0.00191 -0.00162 -0.00353 2.07302 R4 3.47377 -0.00171 -0.01143 0.00932 -0.00233 3.47144 R5 2.83018 0.00079 -0.00206 0.00667 0.00440 2.83458 R6 2.48841 0.02128 0.01292 0.00977 0.02269 2.51111 R7 2.88716 -0.00203 -0.00115 -0.00210 -0.00359 2.88357 R8 2.56792 -0.03835 -0.02360 -0.03909 -0.06269 2.50523 R9 2.86174 -0.00230 -0.00254 0.00384 0.00087 2.86261 R10 2.07477 -0.00200 -0.00142 -0.00243 -0.00385 2.07091 R11 3.45875 -0.00178 -0.00794 0.00533 -0.00260 3.45615 R12 2.55477 -0.00074 -0.00808 0.03116 0.02345 2.57822 R13 2.02663 0.00177 0.00001 0.00380 0.00381 2.03044 R14 2.03141 0.00108 -0.00027 0.00295 0.00268 2.03409 R15 2.73470 -0.00663 0.00101 -0.01289 -0.01188 2.72282 R16 2.73134 -0.00486 0.00165 -0.00853 -0.00688 2.72445 R17 2.04346 -0.00156 -0.00046 -0.00058 -0.00104 2.04242 R18 2.04236 -0.00161 -0.00051 -0.00052 -0.00102 2.04134 R19 2.04229 0.00152 0.00121 0.00057 0.00178 2.04408 R20 2.03940 0.00174 0.00117 0.00104 0.00221 2.04161 A1 1.86357 0.00102 0.00010 0.00300 0.00358 1.86715 A2 2.04952 -0.00077 -0.00120 -0.00203 -0.00342 2.04610 A3 1.69261 0.00064 0.00299 0.01132 0.01428 1.70689 A4 1.99592 0.00044 -0.00253 0.01357 0.01048 2.00641 A5 1.73445 -0.00099 0.00403 -0.01589 -0.01151 1.72294 A6 2.07951 -0.00027 -0.00200 -0.01188 -0.01375 2.06576 A7 1.87702 -0.00178 -0.00588 0.00795 0.00174 1.87876 A8 2.18755 0.00109 0.00152 0.00219 0.00257 2.19012 A9 2.21248 0.00074 0.00283 -0.00041 0.00125 2.21373 A10 1.89076 0.00086 -0.00066 0.00031 -0.00048 1.89028 A11 2.21332 -0.00052 0.00154 -0.00142 0.00000 2.21332 A12 2.17661 -0.00033 -0.00067 0.00283 0.00206 2.17867 A13 1.81041 0.00128 -0.00102 0.01180 0.01085 1.82126 A14 2.01055 -0.00005 -0.00200 0.01083 0.00875 2.01930 A15 1.73467 0.00052 0.00341 0.00214 0.00571 1.74038 A16 2.03613 0.00001 -0.00193 0.00420 0.00208 2.03821 A17 1.73106 -0.00093 0.00218 -0.00925 -0.00725 1.72381 A18 2.09041 -0.00065 0.00022 -0.01904 -0.01890 2.07150 A19 1.93078 0.00048 -0.00219 -0.00047 -0.00182 1.92895 A20 2.12490 -0.00149 0.00353 -0.01562 -0.01255 2.11235 A21 2.22712 0.00103 -0.00187 0.01709 0.01476 2.24188 A22 1.94809 -0.00043 -0.00119 -0.00391 -0.00645 1.94164 A23 2.11185 -0.00090 0.00182 -0.00307 -0.00534 2.10651 A24 2.21336 0.00160 -0.00473 0.03051 0.02166 2.23502 A25 1.45798 0.00020 -0.00209 0.00423 0.00191 1.45989 A26 1.97187 -0.00068 -0.00322 -0.00067 -0.00377 1.96810 A27 1.97255 -0.00059 -0.00185 -0.00515 -0.00695 1.96560 A28 1.96919 -0.00084 -0.00179 -0.00175 -0.00365 1.96554 A29 1.97146 -0.00015 -0.00218 -0.00212 -0.00401 1.96745 A30 2.04157 0.00153 0.00763 0.00471 0.01227 2.05384 A31 2.15020 -0.00061 -0.00088 0.00191 0.00093 2.15113 A32 2.15262 -0.00081 -0.00130 0.00198 0.00059 2.15321 A33 1.98030 0.00142 0.00219 -0.00418 -0.00209 1.97821 A34 2.14606 0.00100 0.00036 0.00524 0.00519 2.15125 A35 2.15209 0.00062 0.00125 0.00173 0.00257 2.15466 A36 1.98497 -0.00162 -0.00171 -0.00631 -0.00843 1.97653 D1 0.96739 0.00015 -0.00034 0.02197 0.02206 0.98945 D2 -2.28661 0.00068 -0.01117 0.11066 0.09988 -2.18673 D3 -3.04820 0.00108 -0.00472 0.04204 0.03725 -3.01095 D4 -0.01901 0.00161 -0.01555 0.13073 0.11508 0.09606 D5 -0.81328 0.00079 -0.00566 0.03448 0.02878 -0.78450 D6 2.21591 0.00132 -0.01649 0.12317 0.10661 2.32252 D7 -1.11940 0.00028 -0.00853 0.02042 0.01184 -1.10756 D8 1.88134 0.00235 -0.02982 0.18940 0.15861 2.03995 D9 2.86603 0.00007 -0.00500 0.00963 0.00477 2.87080 D10 -0.41641 0.00215 -0.02629 0.17860 0.15154 -0.26487 D11 0.63077 0.00086 -0.00392 0.02783 0.02397 0.65474 D12 -2.65168 0.00293 -0.02521 0.19681 0.17074 -2.48094 D13 1.02148 -0.00016 0.00338 -0.02150 -0.01822 1.00326 D14 -0.93482 0.00071 0.00627 -0.02130 -0.01485 -0.94967 D15 2.98028 -0.00027 0.00009 -0.02233 -0.02214 2.95814 D16 -0.86969 -0.00117 0.00179 -0.02410 -0.02274 -0.89242 D17 -2.82599 -0.00030 0.00468 -0.02390 -0.01937 -2.84536 D18 1.08911 -0.00128 -0.00149 -0.02493 -0.02666 1.06246 D19 -3.04786 -0.00079 0.00304 -0.02196 -0.01929 -3.06714 D20 1.27902 0.00007 0.00593 -0.02176 -0.01592 1.26311 D21 -1.08906 -0.00090 -0.00024 -0.02279 -0.02321 -1.11226 D22 0.13494 -0.00070 0.00534 -0.03468 -0.02914 0.10580 D23 -2.93318 -0.00091 0.00179 -0.06009 -0.05811 -2.99129 D24 -2.89218 -0.00127 0.01656 -0.12523 -0.10843 -3.00061 D25 0.32288 -0.00147 0.01301 -0.15064 -0.13740 0.18548 D26 -3.06938 -0.00018 0.00959 -0.05051 -0.04105 -3.11043 D27 0.08582 -0.00042 0.01469 -0.11342 -0.09885 -0.01303 D28 -0.06169 0.00031 -0.00417 0.05572 0.05167 -0.01002 D29 3.09351 0.00007 0.00093 -0.00719 -0.00612 3.08738 D30 -1.16588 0.00074 -0.00753 0.02586 0.01842 -1.14746 D31 2.87084 -0.00026 -0.00290 0.00349 0.00057 2.87141 D32 0.61333 0.00019 -0.00450 0.01933 0.01486 0.62819 D33 1.90417 0.00093 -0.00399 0.05038 0.04657 1.95074 D34 -0.34230 -0.00007 0.00064 0.02801 0.02872 -0.31358 D35 -2.59981 0.00038 -0.00096 0.04385 0.04301 -2.55680 D36 -0.05439 0.00039 -0.02056 -0.02968 -0.05020 -0.10459 D37 3.09947 0.00050 -0.02317 0.00130 -0.02183 3.07764 D38 -3.11112 0.00010 -0.02468 -0.05888 -0.08359 3.08848 D39 0.04274 0.00022 -0.02729 -0.02790 -0.05522 -0.01248 D40 1.08299 0.00009 0.00025 0.01019 0.01054 1.09353 D41 -2.03081 -0.00063 0.01021 -0.02568 -0.01557 -2.04638 D42 -2.96949 0.00110 -0.00450 0.03715 0.03281 -2.93668 D43 0.19990 0.00037 0.00546 0.00129 0.00670 0.20660 D44 -0.69898 -0.00047 -0.00373 0.00800 0.00428 -0.69469 D45 2.47041 -0.00120 0.00623 -0.02787 -0.02182 2.44858 D46 -0.95140 -0.00019 0.00062 0.00255 0.00310 -0.94830 D47 1.00768 -0.00089 -0.00377 0.00346 -0.00039 1.00729 D48 -2.91134 0.00038 0.00356 0.00652 0.01007 -2.90126 D49 0.89320 0.00105 0.00082 0.01322 0.01396 0.90717 D50 2.85229 0.00035 -0.00357 0.01413 0.01047 2.86276 D51 -1.06673 0.00162 0.00375 0.01719 0.02093 -1.04580 D52 3.12782 -0.00016 0.00026 -0.00154 -0.00123 3.12659 D53 -1.19628 -0.00086 -0.00413 -0.00062 -0.00473 -1.20100 D54 1.16789 0.00041 0.00320 0.00244 0.00574 1.17363 D55 0.04221 -0.00025 0.00538 -0.02408 -0.01864 0.02357 D56 -2.94850 -0.00221 0.02698 -0.20152 -0.17599 -3.12449 D57 -3.12921 0.00048 -0.00499 0.01373 0.00934 -3.11987 D58 0.16327 -0.00148 0.01661 -0.16371 -0.14801 0.01526 Item Value Threshold Converged? Maximum Force 0.038348 0.000450 NO RMS Force 0.004316 0.000300 NO Maximum Displacement 0.283873 0.001800 NO RMS Displacement 0.058368 0.001200 NO Predicted change in Energy=-3.919410D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.100568 -1.540391 0.327292 2 6 0 -2.624983 -1.614523 -0.026378 3 6 0 -2.058625 -0.230740 0.093500 4 6 0 -3.139140 0.681307 0.667164 5 6 0 -4.207459 0.718912 -0.406140 6 6 0 -4.728717 -0.525991 -0.605931 7 1 0 -5.489111 -0.822151 -1.307865 8 1 0 -2.791194 1.646773 1.051566 9 1 0 -4.464425 1.637978 -0.899860 10 1 0 -4.644424 -2.489183 0.413376 11 16 0 -3.945732 -0.484599 1.822592 12 8 0 -3.029210 -1.025016 2.794188 13 8 0 -5.219935 -0.005891 2.297773 14 6 0 -0.850297 0.168043 -0.278551 15 6 0 -1.961852 -2.722289 -0.340819 16 1 0 -0.087521 -0.508208 -0.637699 17 1 0 -0.518695 1.194371 -0.218693 18 1 0 -0.902719 -2.737634 -0.559978 19 1 0 -2.416499 -3.702051 -0.364770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519187 0.000000 3 C 2.437083 1.499996 0.000000 4 C 2.444545 2.452793 1.525920 0.000000 5 C 2.377772 2.844885 2.401868 1.514828 0.000000 6 C 1.514755 2.438540 2.775926 2.367508 1.364335 7 H 2.262225 3.236247 3.752576 3.418113 2.197866 8 H 3.520944 3.438843 2.231502 1.095881 2.234198 9 H 3.426416 3.837353 3.204176 2.264324 1.074464 10 H 1.096993 2.244227 3.448077 3.518848 3.339823 11 S 1.837007 2.537676 2.572037 1.828918 2.546407 12 O 2.738430 2.909727 2.977688 2.729076 3.830360 13 O 2.736872 3.837075 3.860473 2.731453 2.976843 14 C 3.721566 2.527972 1.325710 2.529153 3.404449 15 C 2.533251 1.328820 2.530971 3.739854 4.109609 16 H 4.254545 2.834848 2.120588 3.525619 4.305036 17 H 4.539476 3.516152 2.121272 2.813309 3.724001 18 H 3.528013 2.124218 2.836841 4.265749 4.784630 19 H 2.826271 2.125029 3.519671 4.560803 4.770132 6 7 8 9 10 6 C 0.000000 7 H 1.076393 0.000000 8 H 3.349954 4.352155 0.000000 9 H 2.199774 2.696050 2.570572 0.000000 10 H 2.213642 2.540701 4.576885 4.334794 0.000000 11 S 2.551961 3.506526 2.543656 3.490863 2.548022 12 O 3.833818 4.787391 3.198725 4.774659 3.228153 13 O 2.990535 3.706665 3.191099 3.673957 3.170000 14 C 3.953606 4.853717 2.779017 3.950778 4.683482 15 C 3.542535 4.121561 4.659962 5.058392 2.796309 16 H 4.641339 5.452052 3.848040 4.881817 5.078817 17 H 4.564415 5.473363 2.642438 4.028593 5.566841 18 H 4.419472 5.026272 5.038495 5.652189 3.874210 19 H 3.935970 4.315576 5.545838 5.744234 2.653339 11 12 13 14 15 11 S 0.000000 12 O 1.440855 0.000000 13 O 1.441718 2.466641 0.000000 14 C 3.797691 3.951301 5.075572 0.000000 15 C 3.690987 3.721325 4.995607 3.097330 0.000000 16 H 4.575957 4.549558 5.933885 1.080801 2.916061 17 H 4.327860 4.506198 5.465793 1.080228 4.175865 18 H 4.473560 4.324980 5.853846 2.919744 1.081679 19 H 4.180324 4.185803 5.348830 4.175889 1.080375 16 17 18 19 16 H 0.000000 17 H 1.805617 0.000000 18 H 2.375063 3.965427 0.000000 19 H 3.962229 5.253375 1.805474 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147419 -0.428896 1.206416 2 6 0 -1.225417 -0.528795 0.563556 3 6 0 -1.265524 0.445077 -0.576598 4 6 0 0.127632 1.044693 -0.743954 5 6 0 0.348902 1.840480 0.525875 6 6 0 0.340964 1.017165 1.613762 7 1 0 0.456806 1.285378 2.649747 8 1 0 0.310392 1.565042 -1.690945 9 1 0 0.484330 2.905936 0.495282 10 1 0 0.393506 -1.165072 1.981580 11 16 0 1.144888 -0.419493 -0.336167 12 8 0 0.862463 -1.545536 -1.189586 13 8 0 2.528092 -0.088478 -0.100100 14 6 0 -2.327098 0.784369 -1.294545 15 6 0 -2.190205 -1.365400 0.931034 16 1 0 -3.291857 0.309213 -1.186852 17 1 0 -2.304679 1.536878 -2.069220 18 1 0 -3.146434 -1.425392 0.428983 19 1 0 -2.084744 -2.080136 1.734303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5953221 1.0220487 0.9663683 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.0502964309 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_products_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 -0.011019 0.004214 0.010882 Ang= -1.84 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) = -0.219303082201E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9994 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 -0.002618241 0.002962302 -0.000957427 2 6 -0.001821851 0.001213234 0.001184374 3 6 -0.005138438 -0.000675140 0.002703911 4 6 -0.001341906 -0.000873447 -0.005983271 5 6 -0.004666616 -0.015255766 0.000427467 6 6 0.006298169 0.013096937 0.004000452 7 1 0.000128501 0.000704439 0.000698583 8 1 -0.000462438 -0.000551352 -0.000664809 9 1 -0.000329569 -0.000345587 -0.000319962 10 1 0.002537571 -0.000103441 -0.000348154 11 16 -0.000272766 -0.000228229 0.002356297 12 8 -0.000524187 0.000188870 -0.000966223 13 8 0.000583029 -0.000082655 -0.001107415 14 6 0.006121443 0.001043034 0.001606905 15 6 0.001259631 -0.001422479 0.001424352 16 1 0.000002040 0.000247676 -0.002441901 17 1 0.000710233 0.000353949 0.000559057 18 1 0.000013412 -0.000110714 -0.000638836 19 1 -0.000478018 -0.000161633 -0.001533401 ------------------------------------------------------------------- Cartesian Forces: Max 0.015255766 RMS 0.003380297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014581083 RMS 0.001767930 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.91D-03 DEPred=-3.92D-03 R= 7.43D-01 TightC=F SS= 1.41D+00 RLast= 5.01D-01 DXNew= 4.0363D+00 1.5020D+00 Trust test= 7.43D-01 RLast= 5.01D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00239 0.00243 0.00411 0.00488 Eigenvalues --- 0.00515 0.00603 0.00777 0.01268 0.01650 Eigenvalues --- 0.02484 0.03353 0.03671 0.04620 0.04969 Eigenvalues --- 0.06097 0.06688 0.07654 0.08449 0.11439 Eigenvalues --- 0.12222 0.13081 0.14438 0.15474 0.15971 Eigenvalues --- 0.16000 0.16000 0.16023 0.16045 0.16816 Eigenvalues --- 0.18737 0.24903 0.24971 0.27531 0.27711 Eigenvalues --- 0.28670 0.30319 0.30806 0.31205 0.31306 Eigenvalues --- 0.31383 0.31475 0.36767 0.37162 0.37229 Eigenvalues --- 0.37230 0.38187 0.38408 0.39917 0.64743 Eigenvalues --- 0.69139 RFO step: Lambda=-2.94732557D-03 EMin= 2.38472176D-03 Quartic linear search produced a step of -0.07243. Iteration 1 RMS(Cart)= 0.06352005 RMS(Int)= 0.00552156 Iteration 2 RMS(Cart)= 0.00566806 RMS(Int)= 0.00193481 Iteration 3 RMS(Cart)= 0.00005960 RMS(Int)= 0.00193387 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00193387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87085 -0.00082 -0.00016 -0.00006 -0.00008 2.87077 R2 2.86247 -0.00173 -0.00018 -0.01015 -0.01043 2.85205 R3 2.07302 -0.00120 0.00026 -0.00595 -0.00570 2.06732 R4 3.47144 -0.00176 0.00017 0.00705 0.00719 3.47863 R5 2.83458 -0.00049 -0.00032 -0.00358 -0.00377 2.83081 R6 2.51111 0.00199 -0.00164 0.01162 0.00998 2.52108 R7 2.88357 -0.00090 0.00026 -0.00718 -0.00699 2.87658 R8 2.50523 0.00680 0.00454 -0.01850 -0.01396 2.49127 R9 2.86261 -0.00190 -0.00006 -0.00680 -0.00681 2.85580 R10 2.07091 -0.00087 0.00028 -0.00500 -0.00472 2.06619 R11 3.45615 -0.00087 0.00019 0.00359 0.00372 3.45988 R12 2.57822 -0.01458 -0.00170 -0.03508 -0.03684 2.54138 R13 2.03044 -0.00007 -0.00028 0.00422 0.00394 2.03438 R14 2.03409 -0.00074 -0.00019 0.00118 0.00098 2.03507 R15 2.72282 -0.00106 0.00086 -0.01003 -0.00917 2.71365 R16 2.72445 -0.00091 0.00050 -0.00762 -0.00712 2.71734 R17 2.04242 0.00066 0.00008 -0.00018 -0.00010 2.04231 R18 2.04134 0.00059 0.00007 -0.00044 -0.00037 2.04097 R19 2.04408 0.00014 -0.00013 0.00029 0.00016 2.04423 R20 2.04161 0.00038 -0.00016 0.00121 0.00105 2.04267 A1 1.86715 0.00023 -0.00026 0.00768 0.00728 1.87443 A2 2.04610 -0.00136 0.00025 -0.02553 -0.02513 2.02097 A3 1.70689 0.00129 -0.00103 0.00548 0.00439 1.71128 A4 2.00641 0.00119 -0.00076 0.01135 0.01065 2.01706 A5 1.72294 -0.00121 0.00083 -0.01257 -0.01174 1.71120 A6 2.06576 -0.00012 0.00100 0.01489 0.01590 2.08166 A7 1.87876 -0.00059 -0.00013 0.00676 0.00604 1.88480 A8 2.19012 -0.00012 -0.00019 -0.00306 -0.00329 2.18683 A9 2.21373 0.00073 -0.00009 -0.00207 -0.00221 2.21153 A10 1.89028 -0.00140 0.00003 -0.00473 -0.00528 1.88500 A11 2.21332 0.00071 0.00000 0.00152 0.00182 2.21513 A12 2.17867 0.00066 -0.00015 0.00363 0.00377 2.18244 A13 1.82126 0.00086 -0.00079 0.02824 0.02735 1.84861 A14 2.01930 -0.00094 -0.00063 -0.00340 -0.00384 2.01546 A15 1.74038 0.00126 -0.00041 -0.00738 -0.00798 1.73240 A16 2.03821 0.00079 -0.00015 -0.00616 -0.00642 2.03179 A17 1.72381 -0.00138 0.00053 -0.01131 -0.01062 1.71319 A18 2.07150 -0.00046 0.00137 0.00183 0.00315 2.07465 A19 1.92895 0.00180 0.00013 0.01173 0.01163 1.94058 A20 2.11235 -0.00032 0.00091 -0.00694 -0.00601 2.10634 A21 2.24188 -0.00148 -0.00107 -0.00482 -0.00588 2.23599 A22 1.94164 0.00166 0.00047 0.00017 0.00059 1.94223 A23 2.10651 -0.00040 0.00039 -0.00240 -0.00160 2.10491 A24 2.23502 -0.00126 -0.00157 0.00216 0.00100 2.23602 A25 1.45989 -0.00189 -0.00014 -0.00663 -0.00700 1.45289 A26 1.96810 0.00090 0.00027 0.00223 0.00253 1.97063 A27 1.96560 -0.00034 0.00050 -0.00411 -0.00352 1.96208 A28 1.96554 0.00060 0.00026 0.00267 0.00302 1.96856 A29 1.96745 0.00010 0.00029 -0.00078 -0.00048 1.96697 A30 2.05384 0.00011 -0.00089 0.00358 0.00264 2.05648 A31 2.15113 0.00044 -0.00007 0.00274 -0.00350 2.14763 A32 2.15321 0.00014 -0.00004 0.00076 -0.00545 2.14776 A33 1.97821 -0.00054 0.00015 0.00329 -0.00282 1.97540 A34 2.15125 0.00026 -0.00038 0.00476 -0.00561 2.14564 A35 2.15466 -0.00004 -0.00019 0.00163 -0.00855 2.14610 A36 1.97653 -0.00016 0.00061 0.00298 -0.00664 1.96989 D1 0.98945 -0.00119 -0.00160 0.02698 0.02539 1.01484 D2 -2.18673 -0.00064 -0.00723 0.07566 0.06844 -2.11828 D3 -3.01095 -0.00044 -0.00270 0.02857 0.02593 -2.98502 D4 0.09606 0.00011 -0.00833 0.07725 0.06898 0.16504 D5 -0.78450 -0.00039 -0.00208 0.03695 0.03492 -0.74958 D6 2.32252 0.00016 -0.00772 0.08563 0.07796 2.40048 D7 -1.10756 0.00012 -0.00086 0.02228 0.02166 -1.08590 D8 2.03995 -0.00013 -0.01149 0.03435 0.02300 2.06295 D9 2.87080 0.00080 -0.00035 0.04118 0.04099 2.91179 D10 -0.26487 0.00055 -0.01098 0.05325 0.04233 -0.22255 D11 0.65474 0.00114 -0.00174 0.02550 0.02385 0.67858 D12 -2.48094 0.00089 -0.01237 0.03756 0.02519 -2.45575 D13 1.00326 0.00051 0.00132 -0.00911 -0.00786 0.99540 D14 -0.94967 0.00059 0.00108 -0.00942 -0.00841 -0.95808 D15 2.95814 -0.00016 0.00160 -0.01283 -0.01134 2.94680 D16 -0.89242 0.00024 0.00165 -0.01570 -0.01394 -0.90636 D17 -2.84536 0.00032 0.00140 -0.01600 -0.01448 -2.85984 D18 1.06246 -0.00043 0.00193 -0.01942 -0.01741 1.04505 D19 -3.06714 -0.00028 0.00140 -0.02881 -0.02739 -3.09453 D20 1.26311 -0.00021 0.00115 -0.02912 -0.02793 1.23518 D21 -1.11226 -0.00095 0.00168 -0.03254 -0.03086 -1.14313 D22 0.10580 -0.00100 0.00211 -0.05653 -0.05439 0.05141 D23 -2.99129 -0.00009 0.00421 -0.06677 -0.06257 -3.05386 D24 -3.00061 -0.00153 0.00785 -0.10603 -0.09820 -3.09881 D25 0.18548 -0.00063 0.00995 -0.11627 -0.10637 0.07911 D26 -3.11043 -0.00083 0.00297 -0.10983 -0.10585 3.06690 D27 -0.01303 0.00103 0.00716 0.16948 0.17581 0.16278 D28 -0.01002 -0.00020 -0.00374 -0.05171 -0.05462 -0.06464 D29 3.08738 0.00165 0.00044 0.22760 0.22703 -2.96877 D30 -1.14746 0.00241 -0.00133 0.05784 0.05649 -1.09097 D31 2.87141 0.00132 -0.00004 0.04484 0.04467 2.91608 D32 0.62819 0.00152 -0.00108 0.05013 0.04893 0.67712 D33 1.95074 0.00152 -0.00337 0.06776 0.06442 2.01515 D34 -0.31358 0.00044 -0.00208 0.05477 0.05260 -0.26098 D35 -2.55680 0.00064 -0.00312 0.06005 0.05685 -2.49995 D36 -0.10459 0.00144 0.00364 0.21726 0.22050 0.11591 D37 3.07764 0.00004 0.00158 -0.00226 -0.00023 3.07741 D38 3.08848 0.00253 0.00605 0.20563 0.21122 -2.98348 D39 -0.01248 0.00114 0.00400 -0.01390 -0.00950 -0.02198 D40 1.09353 0.00022 -0.00076 0.00068 -0.00053 1.09300 D41 -2.04638 0.00036 0.00113 0.01999 0.02078 -2.02559 D42 -2.93668 0.00028 -0.00238 0.01579 0.01320 -2.92348 D43 0.20660 0.00042 -0.00049 0.03510 0.03452 0.24112 D44 -0.69469 -0.00089 -0.00031 0.00575 0.00541 -0.68928 D45 2.44858 -0.00075 0.00158 0.02505 0.02673 2.47531 D46 -0.94830 -0.00121 -0.00022 -0.02312 -0.02323 -0.97153 D47 1.00729 -0.00097 0.00003 -0.02325 -0.02318 0.98411 D48 -2.90126 -0.00007 -0.00073 -0.01592 -0.01656 -2.91782 D49 0.90717 -0.00037 -0.00101 0.00206 0.00108 0.90825 D50 2.86276 -0.00013 -0.00076 0.00193 0.00113 2.86389 D51 -1.04580 0.00077 -0.00152 0.00926 0.00775 -1.03805 D52 3.12659 -0.00072 0.00009 -0.01388 -0.01376 3.11283 D53 -1.20100 -0.00049 0.00034 -0.01401 -0.01372 -1.21472 D54 1.17363 0.00041 -0.00042 -0.00669 -0.00709 1.16653 D55 0.02357 -0.00002 0.00135 -0.02080 -0.01961 0.00396 D56 -3.12449 0.00026 0.01275 -0.03399 -0.02109 3.13761 D57 -3.11987 -0.00017 -0.00068 -0.04192 -0.04291 3.12041 D58 0.01526 0.00011 0.01072 -0.05512 -0.04439 -0.02913 Item Value Threshold Converged? Maximum Force 0.014581 0.000450 NO RMS Force 0.001768 0.000300 NO Maximum Displacement 0.388417 0.001800 NO RMS Displacement 0.065036 0.001200 NO Predicted change in Energy=-1.896449D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.089731 -1.543630 0.368115 2 6 0 -2.614046 -1.615695 0.014615 3 6 0 -2.040779 -0.237268 0.138351 4 6 0 -3.141245 0.686544 0.641048 5 6 0 -4.212398 0.673537 -0.424906 6 6 0 -4.732374 -0.557420 -0.576446 7 1 0 -5.508825 -0.872354 -1.252968 8 1 0 -2.809221 1.669892 0.984956 9 1 0 -4.457552 1.569931 -0.968352 10 1 0 -4.602735 -2.504678 0.468141 11 16 0 -3.949713 -0.441119 1.835582 12 8 0 -3.041740 -0.943987 2.827960 13 8 0 -5.227846 0.045176 2.280103 14 6 0 -0.816291 0.141716 -0.169836 15 6 0 -1.961920 -2.720814 -0.350442 16 1 0 -0.102926 -0.508338 -0.656201 17 1 0 -0.484411 1.167730 -0.109648 18 1 0 -0.925102 -2.717093 -0.658994 19 1 0 -2.462249 -3.653413 -0.570312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519145 0.000000 3 C 2.440815 1.498001 0.000000 4 C 2.438811 2.443493 1.522222 0.000000 5 C 2.357914 2.826391 2.421313 1.511224 0.000000 6 C 1.509237 2.440617 2.803234 2.358269 1.344840 7 H 2.256624 3.246393 3.790310 3.409237 2.180869 8 H 3.513819 3.431433 2.223624 1.093382 2.224711 9 H 3.408181 3.809586 3.214273 2.259027 1.076548 10 H 1.093979 2.225052 3.437081 3.514221 3.324296 11 S 1.840813 2.545497 2.562456 1.830889 2.534021 12 O 2.740200 2.923872 2.955566 2.729673 3.816800 13 O 2.734100 3.837040 3.850230 2.729791 2.956863 14 C 3.720913 2.520801 1.318324 2.521860 3.446946 15 C 2.535679 1.334100 2.532417 3.739511 4.073305 16 H 4.244487 2.825236 2.111887 3.513115 4.282300 17 H 4.536305 3.506885 2.111351 2.802472 3.773792 18 H 3.528009 2.125878 2.833729 4.264521 4.728370 19 H 2.824983 2.125436 3.514241 4.556716 4.669760 6 7 8 9 10 6 C 0.000000 7 H 1.076913 0.000000 8 H 3.331278 4.331187 0.000000 9 H 2.180536 2.674123 2.557811 0.000000 10 H 2.213545 2.539232 4.572835 4.322849 0.000000 11 S 2.538496 3.486536 2.545713 3.487731 2.560197 12 O 3.820689 4.769237 3.206726 4.768259 3.231286 13 O 2.961163 3.661065 3.188550 3.670244 3.189941 14 C 3.998729 4.921523 2.764170 3.992017 4.663429 15 C 3.522324 4.100231 4.666851 5.002047 2.773210 16 H 4.630395 5.450907 3.842150 4.835225 5.049534 17 H 4.608604 5.542009 2.618218 4.084725 5.548064 18 H 4.377936 4.976584 5.049565 5.563494 3.852341 19 H 3.839099 4.181141 5.556692 5.605621 2.641904 11 12 13 14 15 11 S 0.000000 12 O 1.436004 0.000000 13 O 1.437952 2.461230 0.000000 14 C 3.765598 3.888207 5.047112 0.000000 15 C 3.731893 3.798074 5.023618 3.088553 0.000000 16 H 4.583805 4.578842 5.932374 1.080746 2.905924 17 H 4.287264 4.430442 5.428739 1.080033 4.166748 18 H 4.533347 4.447798 5.897628 2.902396 1.081762 19 H 4.280153 4.384638 5.427057 4.156028 1.080932 16 17 18 19 16 H 0.000000 17 H 1.803734 0.000000 18 H 2.356815 3.948144 0.000000 19 H 3.932592 5.231394 1.802049 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132562 -0.349717 1.231097 2 6 0 -1.236944 -0.477266 0.586126 3 6 0 -1.252360 0.381964 -0.640858 4 6 0 0.132769 0.991340 -0.805901 5 6 0 0.355369 1.851728 0.416383 6 6 0 0.351984 1.111377 1.539087 7 1 0 0.488322 1.443150 2.554508 8 1 0 0.327497 1.461469 -1.773654 9 1 0 0.470613 2.918096 0.324001 10 1 0 0.337808 -1.041569 2.053292 11 16 0 1.148843 -0.445525 -0.300760 12 8 0 0.876463 -1.620761 -1.079693 13 8 0 2.524742 -0.098035 -0.068686 14 6 0 -2.282505 0.619183 -1.428580 15 6 0 -2.241866 -1.221199 1.051441 16 1 0 -3.285337 0.284408 -1.204376 17 1 0 -2.238350 1.297180 -2.268128 18 1 0 -3.224201 -1.232258 0.598556 19 1 0 -2.221525 -1.696170 2.022216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6062655 1.0133973 0.9731116 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3672947586 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_products_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999135 0.041055 0.005160 0.004240 Ang= 4.77 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) = -0.202572378004E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9994 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 0.000013434 -0.000238647 0.002442477 2 6 0.001289110 -0.004914733 -0.001097443 3 6 -0.014373717 -0.004948509 0.007448643 4 6 0.000023231 -0.000180983 0.001070959 5 6 0.004202947 0.006970478 -0.001792393 6 6 -0.002641881 -0.006407745 -0.002188621 7 1 -0.000325025 0.000031322 -0.000045927 8 1 -0.000058018 0.000903411 0.000255266 9 1 -0.000900807 0.000623747 0.000765348 10 1 0.000230385 -0.000619732 0.000893993 11 16 -0.000094517 -0.001775083 -0.000063353 12 8 0.001977715 -0.001073083 0.001849627 13 8 -0.002575993 0.001177090 0.000402395 14 6 0.010303506 0.007394531 -0.015126892 15 6 -0.006015889 0.007960012 -0.015010445 16 1 0.003670222 -0.001631049 0.004908211 17 1 0.002541655 0.000416851 0.003204179 18 1 0.001482766 -0.001377076 0.005143037 19 1 0.001250877 -0.002310802 0.006940941 ------------------------------------------------------------------- Cartesian Forces: Max 0.015126892 RMS 0.004819947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018756321 RMS 0.002455420 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 1.67D-03 DEPred=-1.90D-03 R=-8.82D-01 Trust test=-8.82D-01 RLast= 5.26D-01 DXMaxT set to 1.20D+00 ITU= -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 -0.67786. Iteration 1 RMS(Cart)= 0.04410382 RMS(Int)= 0.00214666 Iteration 2 RMS(Cart)= 0.00224023 RMS(Int)= 0.00042107 Iteration 3 RMS(Cart)= 0.00000672 RMS(Int)= 0.00042104 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87077 0.00004 0.00005 0.00000 0.00002 2.87079 R2 2.85205 0.00136 0.00707 0.00000 0.00708 2.85912 R3 2.06732 0.00052 0.00386 0.00000 0.00386 2.07118 R4 3.47863 0.00038 -0.00488 0.00000 -0.00487 3.47377 R5 2.83081 0.00225 0.00256 0.00000 0.00253 2.83334 R6 2.52108 -0.00434 -0.00676 0.00000 -0.00676 2.51432 R7 2.87658 0.00115 0.00474 0.00000 0.00476 2.88134 R8 2.49127 0.01876 0.00946 0.00000 0.00946 2.50073 R9 2.85580 0.00049 0.00462 0.00000 0.00461 2.86041 R10 2.06619 0.00088 0.00320 0.00000 0.00320 2.06939 R11 3.45988 0.00250 -0.00252 0.00000 -0.00251 3.45737 R12 2.54138 0.00695 0.02497 0.00000 0.02498 2.56636 R13 2.03438 0.00034 -0.00267 0.00000 -0.00267 2.03171 R14 2.03507 0.00025 -0.00067 0.00000 -0.00067 2.03440 R15 2.71365 0.00290 0.00621 0.00000 0.00621 2.71987 R16 2.71734 0.00281 0.00482 0.00000 0.00482 2.72216 R17 2.04231 0.00119 0.00007 0.00000 0.00007 2.04238 R18 2.04097 0.00136 0.00025 0.00000 0.00025 2.04122 R19 2.04423 -0.00005 -0.00011 0.00000 -0.00011 2.04413 R20 2.04267 0.00000 -0.00071 0.00000 -0.00071 2.04195 A1 1.87443 -0.00073 -0.00493 0.00000 -0.00491 1.86952 A2 2.02097 0.00017 0.01703 0.00000 0.01700 2.03797 A3 1.71128 0.00019 -0.00298 0.00000 -0.00297 1.70832 A4 2.01706 0.00012 -0.00722 0.00000 -0.00722 2.00983 A5 1.71120 0.00087 0.00796 0.00000 0.00795 1.71915 A6 2.08166 -0.00057 -0.01078 0.00000 -0.01078 2.07088 A7 1.88480 0.00059 -0.00410 0.00000 -0.00396 1.88084 A8 2.18683 -0.00089 0.00223 0.00000 0.00226 2.18909 A9 2.21153 0.00031 0.00150 0.00000 0.00153 2.21305 A10 1.88500 -0.00037 0.00358 0.00000 0.00371 1.88871 A11 2.21513 0.00030 -0.00123 0.00000 -0.00129 2.21384 A12 2.18244 0.00009 -0.00256 0.00000 -0.00262 2.17982 A13 1.84861 -0.00003 -0.01854 0.00000 -0.01852 1.83009 A14 2.01546 0.00029 0.00261 0.00000 0.00257 2.01802 A15 1.73240 -0.00035 0.00541 0.00000 0.00545 1.73785 A16 2.03179 -0.00057 0.00435 0.00000 0.00438 2.03617 A17 1.71319 0.00092 0.00720 0.00000 0.00717 1.72036 A18 2.07465 -0.00015 -0.00213 0.00000 -0.00212 2.07253 A19 1.94058 -0.00109 -0.00788 0.00000 -0.00784 1.93274 A20 2.10634 0.00044 0.00408 0.00000 0.00408 2.11042 A21 2.23599 0.00067 0.00399 0.00000 0.00399 2.23999 A22 1.94223 -0.00059 -0.00040 0.00000 -0.00037 1.94186 A23 2.10491 0.00036 0.00109 0.00000 0.00107 2.10597 A24 2.23602 0.00022 -0.00068 0.00000 -0.00069 2.23533 A25 1.45289 0.00049 0.00474 0.00000 0.00480 1.45769 A26 1.97063 -0.00027 -0.00171 0.00000 -0.00172 1.96891 A27 1.96208 -0.00014 0.00238 0.00000 0.00236 1.96445 A28 1.96856 -0.00030 -0.00205 0.00000 -0.00206 1.96650 A29 1.96697 -0.00020 0.00032 0.00000 0.00032 1.96729 A30 2.05648 0.00040 -0.00179 0.00000 -0.00178 2.05470 A31 2.14763 0.00146 0.00237 0.00000 0.00373 2.15136 A32 2.14776 0.00109 0.00369 0.00000 0.00505 2.15281 A33 1.97540 -0.00134 0.00191 0.00000 0.00326 1.97866 A34 2.14564 0.00097 0.00380 0.00000 0.00601 2.15165 A35 2.14610 0.00130 0.00580 0.00000 0.00800 2.15411 A36 1.96989 -0.00022 0.00450 0.00000 0.00671 1.97660 D1 1.01484 0.00135 -0.01721 0.00000 -0.01722 0.99762 D2 -2.11828 0.00014 -0.04639 0.00000 -0.04641 -2.16469 D3 -2.98502 0.00099 -0.01758 0.00000 -0.01759 -3.00261 D4 0.16504 -0.00023 -0.04676 0.00000 -0.04677 0.11827 D5 -0.74958 0.00051 -0.02367 0.00000 -0.02368 -0.77326 D6 2.40048 -0.00070 -0.05285 0.00000 -0.05286 2.34762 D7 -1.08590 -0.00056 -0.01468 0.00000 -0.01474 -1.10064 D8 2.06295 -0.00012 -0.01559 0.00000 -0.01560 2.04735 D9 2.91179 -0.00023 -0.02778 0.00000 -0.02782 2.88397 D10 -0.22255 0.00022 -0.02869 0.00000 -0.02869 -0.25123 D11 0.67858 -0.00021 -0.01617 0.00000 -0.01619 0.66240 D12 -2.45575 0.00023 -0.01707 0.00000 -0.01705 -2.47280 D13 0.99540 -0.00039 0.00533 0.00000 0.00535 1.00074 D14 -0.95808 -0.00025 0.00570 0.00000 0.00571 -0.95237 D15 2.94680 -0.00042 0.00768 0.00000 0.00771 2.95451 D16 -0.90636 0.00016 0.00945 0.00000 0.00943 -0.89693 D17 -2.85984 0.00030 0.00981 0.00000 0.00979 -2.85005 D18 1.04505 0.00013 0.01180 0.00000 0.01179 1.05684 D19 -3.09453 -0.00035 0.01857 0.00000 0.01857 -3.07597 D20 1.23518 -0.00021 0.01893 0.00000 0.01893 1.25410 D21 -1.14313 -0.00039 0.02092 0.00000 0.02092 -1.12220 D22 0.05141 -0.00066 0.03687 0.00000 0.03686 0.08827 D23 -3.05386 -0.00139 0.04241 0.00000 0.04241 -3.01145 D24 -3.09881 0.00057 0.06656 0.00000 0.06657 -3.03224 D25 0.07911 -0.00017 0.07211 0.00000 0.07212 0.15122 D26 3.06690 0.00545 0.07175 0.00000 0.07169 3.13859 D27 0.16278 -0.00563 -0.11917 0.00000 -0.11915 0.04362 D28 -0.06464 0.00402 0.03703 0.00000 0.03701 -0.02764 D29 -2.96877 -0.00707 -0.15390 0.00000 -0.15384 -3.12261 D30 -1.09097 -0.00092 -0.03829 0.00000 -0.03829 -1.12926 D31 2.91608 -0.00034 -0.03028 0.00000 -0.03025 2.88583 D32 0.67712 -0.00006 -0.03317 0.00000 -0.03314 0.64398 D33 2.01515 -0.00019 -0.04367 0.00000 -0.04368 1.97148 D34 -0.26098 0.00038 -0.03565 0.00000 -0.03564 -0.29662 D35 -2.49995 0.00066 -0.03854 0.00000 -0.03852 -2.53847 D36 0.11591 -0.00487 -0.14947 0.00000 -0.14946 -0.03355 D37 3.07741 0.00368 0.00015 0.00000 0.00013 3.07755 D38 -2.98348 -0.00572 -0.14318 0.00000 -0.14316 -3.12664 D39 -0.02198 0.00283 0.00644 0.00000 0.00643 -0.01555 D40 1.09300 0.00057 0.00036 0.00000 0.00046 1.09346 D41 -2.02559 -0.00025 -0.01409 0.00000 -0.01401 -2.03961 D42 -2.92348 0.00049 -0.00895 0.00000 -0.00891 -2.93238 D43 0.24112 -0.00033 -0.02340 0.00000 -0.02338 0.21774 D44 -0.68928 0.00065 -0.00367 0.00000 -0.00366 -0.69295 D45 2.47531 -0.00017 -0.01812 0.00000 -0.01813 2.45718 D46 -0.97153 0.00010 0.01575 0.00000 0.01572 -0.95580 D47 0.98411 0.00000 0.01572 0.00000 0.01571 0.99982 D48 -2.91782 0.00007 0.01123 0.00000 0.01121 -2.90662 D49 0.90825 0.00019 -0.00073 0.00000 -0.00074 0.90751 D50 2.86389 0.00009 -0.00076 0.00000 -0.00075 2.86313 D51 -1.03805 0.00016 -0.00525 0.00000 -0.00526 -1.04330 D52 3.11283 0.00010 0.00933 0.00000 0.00932 3.12215 D53 -1.21472 -0.00001 0.00930 0.00000 0.00931 -1.20541 D54 1.16653 0.00006 0.00481 0.00000 0.00481 1.17134 D55 0.00396 0.00004 0.01329 0.00000 0.01333 0.01729 D56 3.13761 -0.00045 0.01430 0.00000 0.01429 -3.13129 D57 3.12041 0.00092 0.02909 0.00000 0.02914 -3.13363 D58 -0.02913 0.00044 0.03009 0.00000 0.03010 0.00098 Item Value Threshold Converged? Maximum Force 0.018756 0.000450 NO RMS Force 0.002455 0.000300 NO Maximum Displacement 0.261979 0.001800 NO RMS Displacement 0.044132 0.001200 NO Predicted change in Energy=-4.992593D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.096992 -1.541196 0.340451 2 6 0 -2.621353 -1.614196 -0.013095 3 6 0 -2.053007 -0.232054 0.108104 4 6 0 -3.140425 0.683816 0.659046 5 6 0 -4.209667 0.704793 -0.412150 6 6 0 -4.730133 -0.535964 -0.596437 7 1 0 -5.495639 -0.838461 -1.290324 8 1 0 -2.797955 1.655325 1.030633 9 1 0 -4.463157 1.616851 -0.921865 10 1 0 -4.630642 -2.494248 0.430871 11 16 0 -3.947281 -0.470330 1.827041 12 8 0 -3.033360 -0.998526 2.805468 13 8 0 -5.222948 0.010522 2.292346 14 6 0 -0.839078 0.160393 -0.243414 15 6 0 -1.961389 -2.721140 -0.343863 16 1 0 -0.092112 -0.510113 -0.644107 17 1 0 -0.506200 1.186261 -0.183870 18 1 0 -0.908684 -2.732713 -0.592388 19 1 0 -2.431085 -3.690301 -0.431679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519155 0.000000 3 C 2.438383 1.499341 0.000000 4 C 2.442786 2.449911 1.524740 0.000000 5 C 2.371407 2.838960 2.408221 1.513664 0.000000 6 C 1.512983 2.439226 2.784913 2.364587 1.358059 7 H 2.260415 3.239536 3.764976 3.415319 2.192384 8 H 3.518749 3.436614 2.228947 1.095076 2.231157 9 H 3.420640 3.828546 3.207508 2.262621 1.075135 10 H 1.096022 2.238043 3.444691 3.517513 3.334931 11 S 1.838238 2.540200 2.569007 1.829559 2.542389 12 O 2.738998 2.914291 2.970579 2.729261 3.825972 13 O 2.735965 3.837065 3.857238 2.730916 2.970363 14 C 3.721600 2.525612 1.323330 2.526776 3.418437 15 C 2.534038 1.330521 2.531446 3.740278 4.098345 16 H 4.251065 2.830943 2.118549 3.523618 4.299309 17 H 4.539573 3.513630 2.118839 2.811067 3.741603 18 H 3.529193 2.126005 2.837862 4.268421 4.769216 19 H 2.826673 2.126412 3.520480 4.563523 4.741370 6 7 8 9 10 6 C 0.000000 7 H 1.076561 0.000000 8 H 3.344011 4.345492 0.000000 9 H 2.193579 2.688928 2.566443 0.000000 10 H 2.213625 2.540150 4.575741 4.331175 0.000000 11 S 2.547629 3.500128 2.544332 3.489834 2.551963 12 O 3.829616 4.781626 3.201309 4.772581 3.229118 13 O 2.981037 3.691972 3.190281 3.672701 3.176443 14 C 3.968607 4.876196 2.774025 3.964279 4.677364 15 C 3.536203 4.114753 4.662888 5.040942 2.788656 16 H 4.638338 5.451927 3.849086 4.869000 5.068592 17 H 4.580161 5.497112 2.635751 4.048155 5.561930 18 H 4.407856 5.011533 5.045633 5.626859 3.867414 19 H 3.906739 4.273378 5.554157 5.703986 2.648129 11 12 13 14 15 11 S 0.000000 12 O 1.439292 0.000000 13 O 1.440505 2.464908 0.000000 14 C 3.787549 3.931112 5.066642 0.000000 15 C 3.704422 3.746305 5.004932 3.094012 0.000000 16 H 4.579355 4.559502 5.934586 1.080783 2.910840 17 H 4.316144 4.482853 5.455431 1.080165 4.172644 18 H 4.495007 4.366586 5.870256 2.914908 1.081706 19 H 4.215315 4.252940 5.376886 4.171064 1.080554 16 17 18 19 16 H 0.000000 17 H 1.805816 0.000000 18 H 2.368420 3.960711 0.000000 19 H 3.953418 5.248566 1.805687 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142513 -0.423753 1.207966 2 6 0 -1.229349 -0.520815 0.562671 3 6 0 -1.261019 0.436421 -0.590897 4 6 0 0.130141 1.040639 -0.747182 5 6 0 0.352425 1.836294 0.521164 6 6 0 0.345412 1.021348 1.607506 7 1 0 0.468088 1.292939 2.641998 8 1 0 0.317146 1.560617 -1.692615 9 1 0 0.482157 2.903073 0.488488 10 1 0 0.374983 -1.159399 1.986457 11 16 0 1.146005 -0.423294 -0.332204 12 8 0 0.866039 -1.551500 -1.180927 13 8 0 2.527106 -0.091972 -0.091704 14 6 0 -2.312642 0.756774 -1.327556 15 6 0 -2.207806 -1.335146 0.949676 16 1 0 -3.291282 0.320855 -1.184973 17 1 0 -2.284297 1.498829 -2.111972 18 1 0 -3.174342 -1.373728 0.465520 19 1 0 -2.131746 -1.993276 1.803302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5987731 1.0186785 0.9687893 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1384314902 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_products_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.004900 0.001566 0.001684 Ang= 0.62 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999336 -0.036166 -0.003547 -0.002598 Ang= -4.18 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) = -0.224126657461E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9994 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 -0.001776914 0.001919497 0.000101798 2 6 -0.000632374 -0.000937235 0.000451262 3 6 -0.007905245 -0.001900143 0.004279574 4 6 -0.000858357 -0.000727987 -0.003738612 5 6 -0.001934950 -0.008327424 -0.000135531 6 6 0.003573309 0.007102070 0.001896422 7 1 -0.000009429 0.000497134 0.000456632 8 1 -0.000329446 -0.000094338 -0.000355214 9 1 -0.000509586 -0.000057376 0.000037653 10 1 0.001794887 -0.000248488 0.000051850 11 16 -0.000188262 -0.000716605 0.001542880 12 8 0.000274421 -0.000236367 -0.000070791 13 8 -0.000433605 0.000315635 -0.000603271 14 6 0.007375430 0.002812332 -0.003918486 15 6 -0.001182733 0.001166048 -0.003997291 16 1 0.001042897 -0.000137536 0.000020859 17 1 0.001232731 0.000320132 0.001417358 18 1 0.000293166 -0.000338375 0.001298186 19 1 0.000174057 -0.000410977 0.001264721 ------------------------------------------------------------------- Cartesian Forces: Max 0.008327424 RMS 0.002515552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010400207 RMS 0.001363198 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 10 ITU= 0 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00241 0.00303 0.00468 0.00490 Eigenvalues --- 0.00555 0.00703 0.00972 0.01637 0.02472 Eigenvalues --- 0.02964 0.03400 0.03721 0.04631 0.04931 Eigenvalues --- 0.06074 0.06775 0.07577 0.08257 0.11484 Eigenvalues --- 0.12204 0.13063 0.14295 0.15493 0.15954 Eigenvalues --- 0.15997 0.16001 0.16009 0.16046 0.16849 Eigenvalues --- 0.18761 0.24907 0.24972 0.27057 0.27715 Eigenvalues --- 0.28677 0.29571 0.30808 0.31074 0.31258 Eigenvalues --- 0.31384 0.31477 0.33477 0.36819 0.37164 Eigenvalues --- 0.37229 0.37230 0.38640 0.39913 0.67946 Eigenvalues --- 0.69783 RFO step: Lambda=-2.93950782D-03 EMin= 2.29138334D-03 Quartic linear search produced a step of 0.00077. Iteration 1 RMS(Cart)= 0.08100009 RMS(Int)= 0.00449810 Iteration 2 RMS(Cart)= 0.00488236 RMS(Int)= 0.00126399 Iteration 3 RMS(Cart)= 0.00004038 RMS(Int)= 0.00126349 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00126349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87079 -0.00058 0.00000 -0.00290 -0.00270 2.86808 R2 2.85912 -0.00074 0.00000 -0.01745 -0.01756 2.84156 R3 2.07118 -0.00065 0.00000 -0.00821 -0.00821 2.06297 R4 3.47377 -0.00111 0.00000 -0.00060 -0.00056 3.47321 R5 2.83334 0.00037 0.00000 -0.00599 -0.00588 2.82747 R6 2.51432 -0.00034 0.00000 0.01289 0.01290 2.52722 R7 2.88134 -0.00028 0.00000 -0.01369 -0.01381 2.86753 R8 2.50073 0.01040 0.00000 0.00843 0.00843 2.50916 R9 2.86041 -0.00113 0.00000 -0.01189 -0.01188 2.84853 R10 2.06939 -0.00031 0.00000 -0.00605 -0.00605 2.06334 R11 3.45737 0.00017 0.00000 0.00515 0.00512 3.46248 R12 2.56636 -0.00790 -0.00001 -0.07568 -0.07581 2.49055 R13 2.03171 0.00005 0.00000 0.00308 0.00308 2.03479 R14 2.03440 -0.00043 0.00000 -0.00154 -0.00154 2.03287 R15 2.71987 0.00021 0.00000 -0.00360 -0.00360 2.71627 R16 2.72216 0.00029 0.00000 -0.00060 -0.00060 2.72156 R17 2.04238 0.00080 0.00000 0.00137 0.00137 2.04376 R18 2.04122 0.00076 0.00000 0.00104 0.00104 2.04226 R19 2.04413 -0.00001 0.00000 0.00002 0.00002 2.04415 R20 2.04195 0.00019 0.00000 0.00153 0.00153 2.04348 A1 1.86952 -0.00010 0.00000 0.00578 0.00525 1.87476 A2 2.03797 -0.00087 -0.00001 -0.03535 -0.03482 2.00315 A3 1.70832 0.00096 0.00000 0.01478 0.01442 1.72274 A4 2.00983 0.00087 0.00000 0.01730 0.01733 2.02717 A5 1.71915 -0.00054 0.00000 -0.01486 -0.01470 1.70445 A6 2.07088 -0.00027 0.00000 0.01492 0.01507 2.08595 A7 1.88084 -0.00022 0.00000 0.00739 0.00561 1.88644 A8 2.18909 -0.00034 0.00000 -0.00545 -0.00458 2.18451 A9 2.21305 0.00056 0.00000 -0.00174 -0.00087 2.21218 A10 1.88871 -0.00110 0.00000 -0.01090 -0.01300 1.87571 A11 2.21384 0.00060 0.00000 0.00460 0.00561 2.21945 A12 2.17982 0.00049 0.00000 0.00676 0.00779 2.18761 A13 1.83009 0.00056 0.00001 0.04013 0.04006 1.87015 A14 2.01802 -0.00055 0.00000 -0.00568 -0.00525 2.01277 A15 1.73785 0.00077 0.00000 -0.01258 -0.01341 1.72444 A16 2.03617 0.00037 0.00000 -0.00796 -0.00828 2.02788 A17 1.72036 -0.00065 0.00000 -0.00956 -0.00931 1.71104 A18 2.07253 -0.00037 0.00000 -0.00117 -0.00111 2.07142 A19 1.93274 0.00090 0.00000 0.01696 0.01648 1.94921 A20 2.11042 -0.00009 0.00000 -0.00689 -0.00668 2.10374 A21 2.23999 -0.00081 0.00000 -0.00997 -0.00976 2.23023 A22 1.94186 0.00096 0.00000 0.00249 0.00186 1.94373 A23 2.10597 -0.00016 0.00000 -0.00113 -0.00083 2.10514 A24 2.23533 -0.00080 0.00000 -0.00131 -0.00101 2.23431 A25 1.45769 -0.00116 0.00000 -0.01487 -0.01556 1.44213 A26 1.96891 0.00055 0.00000 0.00380 0.00383 1.97274 A27 1.96445 -0.00028 0.00000 -0.00714 -0.00686 1.95758 A28 1.96650 0.00033 0.00000 0.00425 0.00443 1.97093 A29 1.96729 0.00000 0.00000 -0.00206 -0.00203 1.96526 A30 2.05470 0.00019 0.00000 0.00884 0.00872 2.06341 A31 2.15136 0.00043 0.00000 0.00435 0.00059 2.15195 A32 2.15281 0.00033 0.00000 0.00128 -0.00248 2.15033 A33 1.97866 -0.00072 0.00000 -0.00162 -0.00541 1.97325 A34 2.15165 0.00020 0.00000 0.00554 -0.00069 2.15097 A35 2.15411 -0.00005 0.00000 0.00087 -0.00536 2.14875 A36 1.97660 -0.00007 0.00000 0.00148 -0.00482 1.97178 D1 0.99762 -0.00038 0.00001 0.05428 0.05452 1.05214 D2 -2.16469 -0.00039 0.00002 0.06440 0.06462 -2.10006 D3 -3.00261 0.00001 0.00001 0.05413 0.05448 -2.94813 D4 0.11827 0.00000 0.00002 0.06426 0.06458 0.18285 D5 -0.77326 -0.00011 0.00001 0.06388 0.06414 -0.70912 D6 2.34762 -0.00012 0.00002 0.07400 0.07424 2.42185 D7 -1.10064 -0.00010 0.00001 0.03557 0.03638 -1.06426 D8 2.04735 -0.00013 0.00001 0.02795 0.02824 2.07559 D9 2.88397 0.00047 0.00001 0.06483 0.06547 2.94944 D10 -0.25123 0.00044 0.00001 0.05721 0.05734 -0.19390 D11 0.66240 0.00072 0.00001 0.04748 0.04778 0.71018 D12 -2.47280 0.00069 0.00001 0.03986 0.03964 -2.43316 D13 1.00074 0.00023 0.00000 -0.01357 -0.01400 0.98675 D14 -0.95237 0.00031 0.00000 -0.01231 -0.01263 -0.96500 D15 2.95451 -0.00026 0.00000 -0.02211 -0.02255 2.93196 D16 -0.89693 0.00024 0.00000 -0.01963 -0.01931 -0.91624 D17 -2.85005 0.00033 0.00000 -0.01836 -0.01794 -2.86799 D18 1.05684 -0.00024 0.00000 -0.02817 -0.02786 1.02897 D19 -3.07597 -0.00029 -0.00001 -0.03857 -0.03853 -3.11450 D20 1.25410 -0.00020 -0.00001 -0.03730 -0.03717 1.21694 D21 -1.12220 -0.00077 -0.00001 -0.04710 -0.04709 -1.16929 D22 0.08827 -0.00087 -0.00001 -0.10249 -0.10210 -0.01384 D23 -3.01145 -0.00049 -0.00002 -0.11437 -0.11420 -3.12565 D24 -3.03224 -0.00085 -0.00002 -0.11274 -0.11235 3.13859 D25 0.15122 -0.00047 -0.00003 -0.12462 -0.12445 0.02678 D26 3.13859 0.00118 -0.00003 0.14183 0.14143 -3.00316 D27 0.04362 -0.00112 0.00004 -0.08100 -0.08049 -0.03687 D28 -0.02764 0.00116 -0.00001 0.15396 0.15348 0.12584 D29 -3.12261 -0.00114 0.00006 -0.06887 -0.06845 3.09213 D30 -1.12926 0.00136 0.00001 0.09495 0.09504 -1.03422 D31 2.88583 0.00080 0.00001 0.07582 0.07547 2.96130 D32 0.64398 0.00103 0.00001 0.09007 0.08970 0.73368 D33 1.97148 0.00099 0.00002 0.10648 0.10680 2.07827 D34 -0.29662 0.00043 0.00001 0.08736 0.08723 -0.20939 D35 -2.53847 0.00066 0.00001 0.10161 0.10146 -2.43701 D36 -0.03355 -0.00058 0.00005 0.04439 0.04480 0.01126 D37 3.07755 0.00119 0.00000 0.21721 0.21716 -2.98848 D38 -3.12664 -0.00010 0.00005 0.03103 0.03113 -3.09551 D39 -0.01555 0.00167 0.00000 0.20385 0.20349 0.18794 D40 1.09346 0.00033 0.00000 0.01420 0.01305 1.10650 D41 -2.03961 0.00017 0.00001 0.00185 0.00096 -2.03865 D42 -2.93238 0.00035 0.00000 0.03529 0.03492 -2.89746 D43 0.21774 0.00018 0.00001 0.02295 0.02283 0.24057 D44 -0.69295 -0.00040 0.00000 0.02187 0.02186 -0.67109 D45 2.45718 -0.00057 0.00001 0.00953 0.00977 2.46694 D46 -0.95580 -0.00080 -0.00001 -0.04250 -0.04216 -0.99796 D47 0.99982 -0.00066 -0.00001 -0.04420 -0.04412 0.95570 D48 -2.90662 -0.00003 0.00000 -0.02864 -0.02842 -2.93503 D49 0.90751 -0.00020 0.00000 -0.00570 -0.00552 0.90199 D50 2.86313 -0.00006 0.00000 -0.00739 -0.00749 2.85565 D51 -1.04330 0.00057 0.00000 0.00817 0.00822 -1.03508 D52 3.12215 -0.00047 0.00000 -0.02430 -0.02412 3.09803 D53 -1.20541 -0.00034 0.00000 -0.02599 -0.02608 -1.23150 D54 1.17134 0.00030 0.00000 -0.01043 -0.01038 1.16096 D55 0.01729 -0.00001 0.00000 -0.04462 -0.04495 -0.02766 D56 -3.13129 0.00003 -0.00001 -0.03630 -0.03606 3.11584 D57 -3.13363 0.00018 -0.00001 -0.03108 -0.03174 3.11782 D58 0.00098 0.00022 -0.00001 -0.02275 -0.02285 -0.02187 Item Value Threshold Converged? Maximum Force 0.010400 0.000450 NO RMS Force 0.001363 0.000300 NO Maximum Displacement 0.507549 0.001800 NO RMS Displacement 0.081901 0.001200 NO Predicted change in Energy=-1.966045D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.088657 -1.533471 0.358630 2 6 0 -2.629749 -1.594199 -0.055357 3 6 0 -2.046352 -0.224824 0.096857 4 6 0 -3.153130 0.689887 0.587716 5 6 0 -4.251985 0.651073 -0.443402 6 6 0 -4.774719 -0.553817 -0.552788 7 1 0 -5.583176 -0.870108 -1.188074 8 1 0 -2.830434 1.681639 0.910949 9 1 0 -4.525951 1.540670 -0.984683 10 1 0 -4.572765 -2.505331 0.472147 11 16 0 -3.917724 -0.430896 1.819157 12 8 0 -2.977177 -0.923098 2.788274 13 8 0 -5.191453 0.049588 2.289145 14 6 0 -0.802830 0.152192 -0.176161 15 6 0 -1.991653 -2.694344 -0.468888 16 1 0 -0.050066 -0.520520 -0.564065 17 1 0 -0.408205 1.123875 0.084713 18 1 0 -0.923937 -2.732228 -0.638186 19 1 0 -2.461142 -3.667372 -0.515216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517724 0.000000 3 C 2.439690 1.496231 0.000000 4 C 2.423016 2.429921 1.517431 0.000000 5 C 2.332844 2.797047 2.433905 1.507379 0.000000 6 C 1.503690 2.435309 2.823874 2.340320 1.317944 7 H 2.250762 3.245010 3.817927 3.390005 2.154205 8 H 3.496443 3.421277 2.216333 1.091873 2.217463 9 H 3.383202 3.779766 3.230342 2.254087 1.076766 10 H 1.091677 2.209918 3.424079 3.498305 3.302123 11 S 1.837942 2.554595 2.551630 1.832268 2.530131 12 O 2.740641 2.942332 2.932191 2.734069 3.814037 13 O 2.729308 3.842012 3.843577 2.731227 2.951474 14 C 3.731503 2.530238 1.327791 2.529137 3.495278 15 C 2.535713 1.337346 2.534085 3.730745 4.037520 16 H 4.264698 2.840129 2.123538 3.524300 4.363864 17 H 4.547773 3.513232 2.121948 2.824176 3.908592 18 H 3.527905 2.131805 2.843797 4.264154 4.749797 19 H 2.822400 2.130245 3.521054 4.547638 4.675601 6 7 8 9 10 6 C 0.000000 7 H 1.075747 0.000000 8 H 3.304548 4.300570 0.000000 9 H 2.152974 2.640255 2.547170 0.000000 10 H 2.213523 2.539925 4.556203 4.300543 0.000000 11 S 2.525009 3.465555 2.543589 3.481168 2.558670 12 O 3.811852 4.754511 3.214115 4.764877 3.227043 13 O 2.935021 3.618057 3.183933 3.658438 3.195601 14 C 4.051691 4.992072 2.762643 4.055023 4.657805 15 C 3.512030 4.091956 4.664411 4.962263 2.753800 16 H 4.724784 5.579150 3.841304 4.945601 5.046585 17 H 4.720964 5.690016 2.619343 4.274712 5.537581 18 H 4.425075 5.047611 5.051413 5.599306 3.820768 19 H 3.879210 4.245529 5.548175 5.622058 2.604645 11 12 13 14 15 11 S 0.000000 12 O 1.437386 0.000000 13 O 1.440187 2.469467 0.000000 14 C 3.744843 3.830392 5.034707 0.000000 15 C 3.750747 3.836362 5.037324 3.098670 0.000000 16 H 4.543849 4.468582 5.907596 1.081510 2.916218 17 H 4.212165 4.254286 5.375228 1.080718 4.170441 18 H 4.505266 4.385131 5.875326 2.923699 1.081718 19 H 4.248023 4.325549 5.397669 4.177802 1.081365 16 17 18 19 16 H 0.000000 17 H 1.803666 0.000000 18 H 2.379243 3.957031 0.000000 19 H 3.964638 5.246952 1.803501 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140424 0.553919 1.149924 2 6 0 -1.247618 0.096425 0.740627 3 6 0 -1.249414 -0.113680 -0.740777 4 6 0 0.136408 0.233988 -1.251875 5 6 0 0.399170 1.671331 -0.881480 6 6 0 0.421981 1.841054 0.425291 7 1 0 0.608011 2.748407 0.972406 8 1 0 0.333483 -0.039800 -2.290329 9 1 0 0.544785 2.415455 -1.646008 10 1 0 0.321715 0.558278 2.226434 11 16 0 1.129193 -0.556663 0.069659 12 8 0 0.812486 -1.946790 0.252204 13 8 0 2.517022 -0.174707 0.022976 14 6 0 -2.272453 -0.497220 -1.495308 15 6 0 -2.273943 -0.092907 1.576871 16 1 0 -3.259150 -0.697648 -1.100438 17 1 0 -2.172129 -0.761861 -2.538309 18 1 0 -3.212377 -0.536819 1.272903 19 1 0 -2.194831 0.035117 2.647713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6036291 1.0158900 0.9757725 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.6096265743 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_products_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.920816 0.389814 0.003002 0.011562 Ang= 45.91 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) = -0.197388779760E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9994 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 0.000566990 -0.005900111 0.003676359 2 6 0.005378910 -0.008104704 -0.006878101 3 6 -0.003710087 -0.000397628 -0.004595862 4 6 0.003920498 0.003318082 0.006331893 5 6 0.014498093 0.041207248 -0.000560352 6 6 -0.017703215 -0.037018031 -0.009236457 7 1 -0.001913064 -0.001620270 -0.001332088 8 1 0.000321725 0.002221603 0.000383925 9 1 -0.000191982 0.002643923 0.000111805 10 1 -0.001662907 -0.001518151 0.001190338 11 16 -0.001435659 -0.001550609 0.000812163 12 8 0.000934685 -0.000407986 0.001237264 13 8 -0.000150988 0.000285563 0.000926817 14 6 0.006057416 -0.002006563 0.008524208 15 6 -0.001907455 0.004051069 0.013982012 16 1 -0.000025342 0.000185048 -0.001112073 17 1 -0.001074405 0.002255924 -0.005205415 18 1 -0.001215537 0.001424580 -0.005078778 19 1 -0.000687678 0.000931014 -0.003177659 ------------------------------------------------------------------- Cartesian Forces: Max 0.041207248 RMS 0.008795332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040893630 RMS 0.004550248 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 11 10 DE= 2.67D-03 DEPred=-1.97D-03 R=-1.36D+00 Trust test=-1.36D+00 RLast= 5.66D-01 DXMaxT set to 6.00D-01 ITU= -1 0 -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 -0.73371. Iteration 1 RMS(Cart)= 0.05983089 RMS(Int)= 0.00229826 Iteration 2 RMS(Cart)= 0.00255482 RMS(Int)= 0.00024603 Iteration 3 RMS(Cart)= 0.00000654 RMS(Int)= 0.00024598 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86808 0.00315 0.00198 0.00000 0.00195 2.87003 R2 2.84156 0.00545 0.01288 0.00000 0.01291 2.85447 R3 2.06297 0.00221 0.00602 0.00000 0.00602 2.06900 R4 3.47321 0.00480 0.00041 0.00000 0.00041 3.47361 R5 2.82747 0.00491 0.00431 0.00000 0.00429 2.83175 R6 2.52722 -0.00886 -0.00946 0.00000 -0.00946 2.51775 R7 2.86753 0.00339 0.01013 0.00000 0.01015 2.87768 R8 2.50916 0.00431 -0.00618 0.00000 -0.00618 2.50298 R9 2.84853 0.00352 0.00871 0.00000 0.00871 2.85724 R10 2.06334 0.00223 0.00444 0.00000 0.00444 2.06778 R11 3.46248 0.00647 -0.00376 0.00000 -0.00375 3.45873 R12 2.49055 0.04089 0.05562 0.00000 0.05565 2.54620 R13 2.03479 0.00218 -0.00226 0.00000 -0.00226 2.03253 R14 2.03287 0.00270 0.00113 0.00000 0.00113 2.03400 R15 2.71627 0.00159 0.00264 0.00000 0.00264 2.71891 R16 2.72156 0.00053 0.00044 0.00000 0.00044 2.72200 R17 2.04376 0.00027 -0.00101 0.00000 -0.00101 2.04275 R18 2.04226 0.00038 -0.00077 0.00000 -0.00077 2.04149 R19 2.04415 -0.00045 -0.00002 0.00000 -0.00002 2.04413 R20 2.04348 -0.00040 -0.00112 0.00000 -0.00112 2.04236 A1 1.87476 0.00003 -0.00385 0.00000 -0.00374 1.87102 A2 2.00315 0.00184 0.02555 0.00000 0.02544 2.02859 A3 1.72274 -0.00335 -0.01058 0.00000 -0.01051 1.71223 A4 2.02717 -0.00220 -0.01272 0.00000 -0.01273 2.01444 A5 1.70445 0.00280 0.01078 0.00000 0.01075 1.71520 A6 2.08595 0.00082 -0.01106 0.00000 -0.01109 2.07486 A7 1.88644 0.00220 -0.00411 0.00000 -0.00377 1.88268 A8 2.18451 -0.00127 0.00336 0.00000 0.00319 2.18770 A9 2.21218 -0.00094 0.00064 0.00000 0.00047 2.21265 A10 1.87571 0.00267 0.00954 0.00000 0.00995 1.88566 A11 2.21945 -0.00135 -0.00412 0.00000 -0.00432 2.21513 A12 2.18761 -0.00128 -0.00571 0.00000 -0.00592 2.18169 A13 1.87015 0.00021 -0.02939 0.00000 -0.02938 1.84077 A14 2.01277 0.00193 0.00385 0.00000 0.00377 2.01654 A15 1.72444 -0.00382 0.00984 0.00000 0.01000 1.73444 A16 2.02788 -0.00291 0.00608 0.00000 0.00614 2.03403 A17 1.71104 0.00308 0.00683 0.00000 0.00678 1.71783 A18 2.07142 0.00151 0.00082 0.00000 0.00081 2.07222 A19 1.94921 -0.00472 -0.01209 0.00000 -0.01199 1.93722 A20 2.10374 0.00105 0.00490 0.00000 0.00486 2.10860 A21 2.23023 0.00367 0.00716 0.00000 0.00712 2.23735 A22 1.94373 -0.00433 -0.00137 0.00000 -0.00125 1.94248 A23 2.10514 0.00128 0.00061 0.00000 0.00055 2.10570 A24 2.23431 0.00305 0.00074 0.00000 0.00069 2.23500 A25 1.44213 0.00490 0.01142 0.00000 0.01155 1.45368 A26 1.97274 -0.00233 -0.00281 0.00000 -0.00281 1.96993 A27 1.95758 0.00031 0.00504 0.00000 0.00498 1.96257 A28 1.97093 -0.00207 -0.00325 0.00000 -0.00329 1.96764 A29 1.96526 -0.00027 0.00149 0.00000 0.00148 1.96674 A30 2.06341 0.00055 -0.00640 0.00000 -0.00637 2.05704 A31 2.15195 -0.00001 -0.00043 0.00000 0.00030 2.15225 A32 2.15033 0.00093 0.00182 0.00000 0.00255 2.15289 A33 1.97325 -0.00028 0.00397 0.00000 0.00470 1.97796 A34 2.15097 0.00035 0.00050 0.00000 0.00172 2.15269 A35 2.14875 0.00045 0.00393 0.00000 0.00515 2.15390 A36 1.97178 0.00019 0.00354 0.00000 0.00476 1.97654 D1 1.05214 0.00336 -0.04001 0.00000 -0.04006 1.01209 D2 -2.10006 0.00236 -0.04742 0.00000 -0.04746 -2.14752 D3 -2.94813 0.00187 -0.03997 0.00000 -0.04004 -2.98817 D4 0.18285 0.00087 -0.04738 0.00000 -0.04744 0.13541 D5 -0.70912 0.00152 -0.04706 0.00000 -0.04711 -0.75624 D6 2.42185 0.00053 -0.05447 0.00000 -0.05451 2.36734 D7 -1.06426 0.00001 -0.02669 0.00000 -0.02685 -1.09111 D8 2.07559 0.00093 -0.02072 0.00000 -0.02077 2.05481 D9 2.94944 -0.00075 -0.04804 0.00000 -0.04816 2.90128 D10 -0.19390 0.00016 -0.04207 0.00000 -0.04209 -0.23599 D11 0.71018 -0.00259 -0.03506 0.00000 -0.03512 0.67506 D12 -2.43316 -0.00167 -0.02909 0.00000 -0.02904 -2.46220 D13 0.98675 -0.00120 0.01027 0.00000 0.01035 0.99710 D14 -0.96500 -0.00087 0.00927 0.00000 0.00933 -0.95567 D15 2.93196 0.00042 0.01655 0.00000 0.01663 2.94859 D16 -0.91624 -0.00116 0.01417 0.00000 0.01410 -0.90214 D17 -2.86799 -0.00083 0.01316 0.00000 0.01308 -2.85491 D18 1.02897 0.00045 0.02044 0.00000 0.02038 1.04936 D19 -3.11450 -0.00103 0.02827 0.00000 0.02826 -3.08624 D20 1.21694 -0.00070 0.02727 0.00000 0.02724 1.24418 D21 -1.16929 0.00058 0.03455 0.00000 0.03454 -1.13475 D22 -0.01384 0.00028 0.07492 0.00000 0.07485 0.06101 D23 -3.12565 -0.00156 0.08379 0.00000 0.08375 -3.04189 D24 3.13859 0.00129 0.08244 0.00000 0.08236 -3.06224 D25 0.02678 -0.00054 0.09131 0.00000 0.09127 0.11804 D26 -3.00316 -0.00402 -0.10377 0.00000 -0.10378 -3.10694 D27 -0.03687 0.00344 0.05906 0.00000 0.05904 0.02217 D28 0.12584 -0.00518 -0.11261 0.00000 -0.11259 0.01325 D29 3.09213 0.00228 0.05022 0.00000 0.05023 -3.14083 D30 -1.03422 -0.00458 -0.06973 0.00000 -0.06975 -1.10398 D31 2.96130 -0.00234 -0.05538 0.00000 -0.05531 2.90599 D32 0.73368 -0.00256 -0.06582 0.00000 -0.06575 0.66793 D33 2.07827 -0.00279 -0.07836 0.00000 -0.07842 1.99986 D34 -0.20939 -0.00055 -0.06400 0.00000 -0.06398 -0.27336 D35 -2.43701 -0.00077 -0.07444 0.00000 -0.07442 -2.51142 D36 0.01126 0.00205 -0.03287 0.00000 -0.03291 -0.02165 D37 -2.98848 -0.00381 -0.15933 0.00000 -0.15936 3.13535 D38 -3.09551 -0.00016 -0.02284 0.00000 -0.02282 -3.11833 D39 0.18794 -0.00602 -0.14930 0.00000 -0.14927 0.03867 D40 1.10650 -0.00096 -0.00957 0.00000 -0.00935 1.09716 D41 -2.03865 -0.00128 -0.00070 0.00000 -0.00052 -2.03918 D42 -2.89746 -0.00050 -0.02562 0.00000 -0.02555 -2.92301 D43 0.24057 -0.00082 -0.01675 0.00000 -0.01673 0.22384 D44 -0.67109 0.00201 -0.01604 0.00000 -0.01604 -0.68712 D45 2.46694 0.00169 -0.00717 0.00000 -0.00721 2.45973 D46 -0.99796 0.00171 0.03093 0.00000 0.03087 -0.96710 D47 0.95570 0.00109 0.03237 0.00000 0.03236 0.98806 D48 -2.93503 -0.00056 0.02085 0.00000 0.02081 -2.91422 D49 0.90199 0.00180 0.00405 0.00000 0.00402 0.90600 D50 2.85565 0.00118 0.00549 0.00000 0.00551 2.86116 D51 -1.03508 -0.00047 -0.00603 0.00000 -0.00604 -1.04113 D52 3.09803 0.00135 0.01770 0.00000 0.01766 3.11569 D53 -1.23150 0.00073 0.01914 0.00000 0.01916 -1.21234 D54 1.16096 -0.00092 0.00761 0.00000 0.00760 1.16856 D55 -0.02766 0.00061 0.03298 0.00000 0.03304 0.00538 D56 3.11584 -0.00039 0.02646 0.00000 0.02641 -3.14094 D57 3.11782 0.00096 0.02328 0.00000 0.02341 3.14123 D58 -0.02187 -0.00003 0.01676 0.00000 0.01678 -0.00509 Item Value Threshold Converged? Maximum Force 0.040894 0.000450 NO RMS Force 0.004550 0.000300 NO Maximum Displacement 0.372522 0.001800 NO RMS Displacement 0.060052 0.001200 NO Predicted change in Energy=-4.598692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.095318 -1.539330 0.345438 2 6 0 -2.623919 -1.609140 -0.024330 3 6 0 -2.051364 -0.230398 0.105111 4 6 0 -3.143884 0.685625 0.640118 5 6 0 -4.221262 0.690613 -0.420703 6 6 0 -4.742825 -0.540845 -0.584850 7 1 0 -5.520226 -0.847105 -1.263354 8 1 0 -2.806472 1.662731 0.998922 9 1 0 -4.480115 1.596916 -0.938834 10 1 0 -4.615913 -2.497623 0.442318 11 16 0 -3.939698 -0.459944 1.825143 12 8 0 -3.018624 -0.978617 2.801208 13 8 0 -5.214811 0.020906 2.291705 14 6 0 -0.828967 0.157735 -0.225713 15 6 0 -1.969471 -2.714719 -0.377201 16 1 0 -0.080185 -0.513068 -0.623029 17 1 0 -0.477074 1.172827 -0.112417 18 1 0 -0.912085 -2.732673 -0.604590 19 1 0 -2.438894 -3.685173 -0.454174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518755 0.000000 3 C 2.439017 1.498500 0.000000 4 C 2.437722 2.444954 1.522803 0.000000 5 C 2.361246 2.827981 2.415202 1.511989 0.000000 6 C 1.510520 2.438277 2.795780 2.358259 1.347391 7 H 2.257820 3.241060 3.779686 3.408734 2.182189 8 H 3.513027 3.433003 2.225539 1.094223 2.227551 9 H 3.410786 3.815832 3.213679 2.260322 1.075569 10 H 1.094865 2.230516 3.439611 3.512700 3.326470 11 S 1.838156 2.544106 2.564567 1.830282 2.539072 12 O 2.739430 2.921818 2.960466 2.730513 3.822745 13 O 2.734146 3.838462 3.853795 2.730994 2.965267 14 C 3.724956 2.526708 1.324518 2.527286 3.439425 15 C 2.534358 1.332338 2.532031 3.738519 4.082737 16 H 4.255871 2.833796 2.120292 3.524012 4.317210 17 H 4.545010 3.515116 2.120082 2.813458 3.787679 18 H 3.529815 2.128240 2.839544 4.267902 4.764804 19 H 2.826263 2.128125 3.521143 4.560522 4.724983 6 7 8 9 10 6 C 0.000000 7 H 1.076344 0.000000 8 H 3.333699 4.333779 0.000000 9 H 2.182738 2.675890 2.561311 0.000000 10 H 2.213630 2.539943 4.570824 4.323341 0.000000 11 S 2.541579 3.490957 2.544129 3.487448 2.553744 12 O 3.824905 4.774513 3.204678 4.770455 3.228478 13 O 2.968653 3.672215 3.188569 3.668783 3.181493 14 C 3.991901 4.908596 2.770428 3.988818 4.673131 15 C 3.529920 4.108663 4.664371 5.020853 2.778920 16 H 4.662879 5.487773 3.846748 4.889903 5.064213 17 H 4.621308 5.553212 2.627009 4.109398 5.559669 18 H 4.413510 5.022380 5.047725 5.620312 3.856113 19 H 3.900253 4.266615 5.553979 5.683480 2.636927 11 12 13 14 15 11 S 0.000000 12 O 1.438785 0.000000 13 O 1.440420 2.466146 0.000000 14 C 3.776796 3.904888 5.058828 0.000000 15 C 3.717005 3.770551 5.013874 3.094300 0.000000 16 H 4.570800 4.536139 5.928338 1.080977 2.911547 17 H 4.290669 4.424635 5.436256 1.080313 4.172574 18 H 4.498371 4.371919 5.872323 2.916319 1.081709 19 H 4.224903 4.273061 5.383362 4.172770 1.080770 16 17 18 19 16 H 0.000000 17 H 1.805682 0.000000 18 H 2.370453 3.960353 0.000000 19 H 3.956549 5.250305 1.805832 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142403 -0.371999 1.223968 2 6 0 -1.234419 -0.478612 0.591819 3 6 0 -1.257989 0.413439 -0.612005 4 6 0 0.132070 1.011204 -0.783302 5 6 0 0.366066 1.848792 0.453550 6 6 0 0.367260 1.082915 1.562104 7 1 0 0.507502 1.393606 2.583045 8 1 0 0.321595 1.496526 -1.745521 9 1 0 0.500525 2.913432 0.380667 10 1 0 0.361413 -1.080886 2.029103 11 16 0 1.141400 -0.442797 -0.317399 12 8 0 0.850806 -1.601499 -1.119314 13 8 0 2.524565 -0.109761 -0.092120 14 6 0 -2.302482 0.687038 -1.379160 15 6 0 -2.226524 -1.251776 1.031218 16 1 0 -3.283607 0.262114 -1.219963 17 1 0 -2.255218 1.345981 -2.233933 18 1 0 -3.185843 -1.326162 0.536985 19 1 0 -2.150043 -1.875783 1.910326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6000065 1.0164755 0.9716745 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.2492480256 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_products_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999727 0.023135 -0.000525 0.003369 Ang= 2.68 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.929618 -0.368426 -0.002440 -0.008181 Ang= -43.25 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) = -0.228048850473E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9993 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 -0.001200285 -0.000123654 0.000989412 2 6 0.001002068 -0.002981771 -0.001420230 3 6 -0.006749505 -0.001486016 0.001799823 4 6 0.000381094 0.000192988 -0.001067113 5 6 0.001940014 0.003842422 0.000152554 6 6 -0.001425698 -0.003596687 -0.001410846 7 1 -0.000473936 -0.000042544 -0.000042976 8 1 -0.000165707 0.000508392 -0.000133360 9 1 -0.000424724 0.000630870 0.000085779 10 1 0.000860720 -0.000555569 0.000325869 11 16 -0.000489339 -0.000946396 0.001305112 12 8 0.000439538 -0.000289644 0.000279080 13 8 -0.000364937 0.000303131 -0.000193313 14 6 0.007149737 0.001838735 -0.000488723 15 6 -0.001382285 0.002072940 0.000731267 16 1 0.000697347 -0.000064420 -0.000251273 17 1 0.000486719 0.000557665 -0.000374476 18 1 -0.000248969 0.000110056 -0.000382115 19 1 -0.000031852 0.000029502 0.000095529 ------------------------------------------------------------------- Cartesian Forces: Max 0.007149737 RMS 0.001731368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008652984 RMS 0.001002340 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 11 10 12 ITU= 0 -1 0 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00245 0.00419 0.00478 0.00495 Eigenvalues --- 0.00590 0.00781 0.01391 0.01648 0.02500 Eigenvalues --- 0.03305 0.03579 0.04427 0.04645 0.04913 Eigenvalues --- 0.06033 0.06767 0.07550 0.08371 0.11551 Eigenvalues --- 0.12196 0.13030 0.14241 0.15470 0.15971 Eigenvalues --- 0.15998 0.16002 0.16019 0.16045 0.16968 Eigenvalues --- 0.18814 0.24919 0.24971 0.27580 0.27827 Eigenvalues --- 0.28721 0.30398 0.30799 0.31236 0.31355 Eigenvalues --- 0.31399 0.31479 0.36804 0.37162 0.37227 Eigenvalues --- 0.37230 0.38489 0.39821 0.46846 0.67935 Eigenvalues --- 0.69600 RFO step: Lambda=-6.84677469D-04 EMin= 2.37516689D-03 Quartic linear search produced a step of -0.00023. Iteration 1 RMS(Cart)= 0.05021766 RMS(Int)= 0.00111569 Iteration 2 RMS(Cart)= 0.00144402 RMS(Int)= 0.00015904 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00015903 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87003 0.00029 0.00000 0.00074 0.00065 2.87068 R2 2.85447 0.00088 0.00000 -0.00093 -0.00101 2.85346 R3 2.06900 0.00011 0.00000 -0.00115 -0.00115 2.06784 R4 3.47361 0.00035 0.00000 -0.00829 -0.00832 3.46530 R5 2.83175 0.00149 0.00000 0.00358 0.00356 2.83531 R6 2.51775 -0.00277 0.00000 -0.00136 -0.00136 2.51640 R7 2.87768 0.00068 0.00000 -0.00408 -0.00400 2.87368 R8 2.50298 0.00865 0.00000 0.02302 0.02302 2.52600 R9 2.85724 0.00013 0.00000 -0.00040 -0.00029 2.85696 R10 2.06778 0.00036 0.00000 0.00002 0.00002 2.06781 R11 3.45873 0.00174 0.00000 0.00494 0.00495 3.46368 R12 2.54620 0.00407 0.00000 -0.00714 -0.00710 2.53910 R13 2.03253 0.00059 0.00000 0.00024 0.00024 2.03278 R14 2.03400 0.00038 0.00000 -0.00107 -0.00107 2.03292 R15 2.71891 0.00058 0.00000 0.00260 0.00260 2.72151 R16 2.72200 0.00036 0.00000 0.00320 0.00320 2.72520 R17 2.04275 0.00062 0.00000 0.00210 0.00210 2.04485 R18 2.04149 0.00064 0.00000 0.00218 0.00218 2.04367 R19 2.04413 -0.00016 0.00000 0.00015 0.00015 2.04429 R20 2.04236 -0.00002 0.00000 0.00080 0.00080 2.04316 A1 1.87102 -0.00014 0.00000 -0.00653 -0.00668 1.86434 A2 2.02859 -0.00016 0.00000 -0.00794 -0.00775 2.02084 A3 1.71223 -0.00010 0.00000 0.01591 0.01581 1.72804 A4 2.01444 0.00012 0.00000 0.00996 0.00997 2.02441 A5 1.71520 0.00032 0.00000 -0.00140 -0.00138 1.71382 A6 2.07486 -0.00002 0.00000 -0.00889 -0.00883 2.06603 A7 1.88268 0.00042 0.00000 0.00119 0.00056 1.88323 A8 2.18770 -0.00059 0.00000 -0.00254 -0.00224 2.18546 A9 2.21265 0.00016 0.00000 0.00120 0.00149 2.21414 A10 1.88566 -0.00025 0.00000 -0.00541 -0.00604 1.87962 A11 2.21513 0.00016 0.00000 0.00336 0.00341 2.21854 A12 2.18169 0.00010 0.00000 0.00327 0.00332 2.18501 A13 1.84077 0.00048 0.00000 0.01119 0.01121 1.85198 A14 2.01654 0.00006 0.00000 0.00253 0.00257 2.01911 A15 1.73444 -0.00036 0.00000 -0.00461 -0.00489 1.72955 A16 2.03403 -0.00046 0.00000 -0.00169 -0.00181 2.03221 A17 1.71783 0.00028 0.00000 0.00450 0.00464 1.72246 A18 2.07222 0.00008 0.00000 -0.01053 -0.01048 2.06174 A19 1.93722 -0.00048 0.00000 0.00049 0.00005 1.93727 A20 2.10860 0.00017 0.00000 -0.00212 -0.00278 2.10582 A21 2.23735 0.00031 0.00000 0.00195 0.00128 2.23863 A22 1.94248 -0.00036 0.00000 -0.00314 -0.00322 1.93926 A23 2.10570 0.00019 0.00000 -0.00007 -0.00010 2.10560 A24 2.23500 0.00017 0.00000 0.00314 0.00312 2.23812 A25 1.45368 0.00032 0.00000 -0.00489 -0.00511 1.44857 A26 1.96993 -0.00014 0.00000 -0.00101 -0.00101 1.96892 A27 1.96257 -0.00013 0.00000 -0.00374 -0.00366 1.95890 A28 1.96764 -0.00023 0.00000 -0.00036 -0.00033 1.96731 A29 1.96674 -0.00010 0.00000 -0.00369 -0.00364 1.96310 A30 2.05704 0.00026 0.00000 0.00896 0.00893 2.06597 A31 2.15225 0.00028 0.00000 0.00360 0.00343 2.15568 A32 2.15289 0.00029 0.00000 0.00296 0.00279 2.15567 A33 1.97796 -0.00057 0.00000 -0.00613 -0.00630 1.97166 A34 2.15269 0.00001 0.00000 0.00250 0.00237 2.15506 A35 2.15390 -0.00007 0.00000 0.00101 0.00088 2.15478 A36 1.97654 0.00006 0.00000 -0.00321 -0.00334 1.97319 D1 1.01209 0.00057 0.00000 0.04421 0.04421 1.05629 D2 -2.14752 0.00033 0.00000 0.03530 0.03530 -2.11222 D3 -2.98817 0.00047 0.00000 0.04546 0.04554 -2.94263 D4 0.13541 0.00024 0.00000 0.03655 0.03664 0.17205 D5 -0.75624 0.00029 0.00000 0.04158 0.04171 -0.71453 D6 2.36734 0.00005 0.00000 0.03268 0.03280 2.40014 D7 -1.09111 -0.00007 0.00000 0.01335 0.01359 -1.07752 D8 2.05481 0.00013 0.00000 0.02941 0.02955 2.08437 D9 2.90128 0.00019 0.00000 0.02198 0.02212 2.92340 D10 -0.23599 0.00038 0.00000 0.03803 0.03809 -0.19790 D11 0.67506 -0.00009 0.00000 0.02849 0.02858 0.70364 D12 -2.46220 0.00010 0.00000 0.04454 0.04454 -2.41766 D13 0.99710 -0.00013 0.00000 -0.01367 -0.01380 0.98330 D14 -0.95567 -0.00001 0.00000 -0.01124 -0.01133 -0.96700 D15 2.94859 -0.00012 0.00000 -0.01976 -0.01987 2.92872 D16 -0.90214 -0.00003 0.00000 -0.00988 -0.00984 -0.91198 D17 -2.85491 0.00009 0.00000 -0.00746 -0.00737 -2.86227 D18 1.04936 -0.00002 0.00000 -0.01597 -0.01592 1.03344 D19 -3.08624 -0.00043 0.00000 -0.01646 -0.01646 -3.10270 D20 1.24418 -0.00031 0.00000 -0.01403 -0.01399 1.23019 D21 -1.13475 -0.00042 0.00000 -0.02254 -0.02254 -1.15728 D22 0.06101 -0.00051 0.00001 -0.05988 -0.05978 0.00123 D23 -3.04189 -0.00070 0.00001 -0.09387 -0.09379 -3.13568 D24 -3.06224 -0.00026 0.00001 -0.05076 -0.05064 -3.11288 D25 0.11804 -0.00045 0.00001 -0.08475 -0.08465 0.03339 D26 -3.10694 -0.00024 -0.00001 -0.07527 -0.07527 3.10098 D27 0.02217 0.00007 0.00000 -0.04264 -0.04263 -0.02046 D28 0.01325 -0.00051 -0.00001 -0.08586 -0.08588 -0.07263 D29 -3.14083 -0.00021 0.00000 -0.05323 -0.05324 3.08912 D30 -1.10398 -0.00014 -0.00001 0.03944 0.03942 -1.06455 D31 2.90599 0.00002 0.00000 0.03016 0.03009 2.93608 D32 0.66793 0.00015 -0.00001 0.04528 0.04529 0.71322 D33 1.99986 0.00004 -0.00001 0.07263 0.07261 2.07247 D34 -0.27336 0.00020 -0.00001 0.06335 0.06328 -0.21008 D35 -2.51142 0.00033 -0.00001 0.07847 0.07849 -2.43294 D36 -0.02165 0.00011 0.00000 -0.01258 -0.01250 -0.03415 D37 3.13535 -0.00016 -0.00001 -0.04913 -0.04905 3.08630 D38 -3.11833 -0.00010 0.00000 -0.05187 -0.05196 3.11290 D39 0.03867 -0.00037 -0.00001 -0.08841 -0.08851 -0.04984 D40 1.09716 0.00001 0.00000 0.02147 0.02126 1.11842 D41 -2.03918 -0.00020 0.00000 -0.03749 -0.03753 -2.07670 D42 -2.92301 0.00016 0.00000 0.03342 0.03331 -2.88970 D43 0.22384 -0.00005 0.00000 -0.02554 -0.02548 0.19836 D44 -0.68712 0.00020 0.00000 0.02257 0.02255 -0.66458 D45 2.45973 -0.00001 0.00000 -0.03640 -0.03624 2.42349 D46 -0.96710 -0.00020 0.00000 -0.01646 -0.01638 -0.98348 D47 0.98806 -0.00024 0.00000 -0.01955 -0.01954 0.96851 D48 -2.91422 -0.00018 0.00000 -0.01029 -0.01025 -2.92447 D49 0.90600 0.00028 0.00000 -0.00485 -0.00479 0.90121 D50 2.86116 0.00024 0.00000 -0.00794 -0.00796 2.85320 D51 -1.04113 0.00030 0.00000 0.00132 0.00134 -1.03978 D52 3.11569 -0.00004 0.00000 -0.00968 -0.00963 3.10606 D53 -1.21234 -0.00008 0.00000 -0.01278 -0.01280 -1.22514 D54 1.16856 -0.00002 0.00000 -0.00352 -0.00350 1.16507 D55 0.00538 0.00015 0.00000 -0.03170 -0.03165 -0.02627 D56 -3.14094 -0.00007 0.00000 -0.04925 -0.04915 3.09310 D57 3.14123 0.00037 0.00000 0.03271 0.03276 -3.10920 D58 -0.00509 0.00016 0.00000 0.01516 0.01525 0.01016 Item Value Threshold Converged? Maximum Force 0.008653 0.000450 NO RMS Force 0.001002 0.000300 NO Maximum Displacement 0.272306 0.001800 NO RMS Displacement 0.050201 0.001200 NO Predicted change in Energy=-3.757110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.089580 -1.538789 0.362358 2 6 0 -2.627272 -1.603757 -0.043966 3 6 0 -2.045299 -0.229046 0.106460 4 6 0 -3.149587 0.687945 0.608614 5 6 0 -4.226957 0.666933 -0.451802 6 6 0 -4.759781 -0.560614 -0.572553 7 1 0 -5.567641 -0.876091 -1.209053 8 1 0 -2.826192 1.674219 0.955068 9 1 0 -4.511961 1.569996 -0.962073 10 1 0 -4.591891 -2.502739 0.488369 11 16 0 -3.933448 -0.440048 1.822171 12 8 0 -3.001459 -0.939627 2.799861 13 8 0 -5.212275 0.044815 2.279558 14 6 0 -0.789319 0.147898 -0.152758 15 6 0 -1.985784 -2.704886 -0.430255 16 1 0 -0.017532 -0.533793 -0.485258 17 1 0 -0.443346 1.169199 -0.070210 18 1 0 -0.951950 -2.712492 -0.748688 19 1 0 -2.449831 -3.680404 -0.475078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519100 0.000000 3 C 2.441310 1.500384 0.000000 4 C 2.429521 2.439379 1.520684 0.000000 5 C 2.355193 2.807375 2.423647 1.511837 0.000000 6 C 1.509984 2.432107 2.817695 2.355160 1.343634 7 H 2.256805 3.245412 3.815250 3.405453 2.179859 8 H 3.502981 3.432603 2.225387 1.094236 2.226219 9 H 3.405446 3.803641 3.234615 2.258569 1.075698 10 H 1.094255 2.225146 3.435209 3.503592 3.326246 11 S 1.833756 2.557886 2.559940 1.832901 2.546077 12 O 2.735767 2.944221 2.945093 2.733586 3.828340 13 O 2.728351 3.846920 3.850596 2.731364 2.969546 14 C 3.741922 2.541300 1.336701 2.538150 3.489439 15 C 2.532583 1.331619 2.534046 3.734298 4.048763 16 H 4.279024 2.854873 2.134207 3.535387 4.377456 17 H 4.562383 3.529803 2.133672 2.831281 3.835831 18 H 3.529409 2.128998 2.845030 4.270228 4.715329 19 H 2.824286 2.128333 3.523309 4.554834 4.696600 6 7 8 9 10 6 C 0.000000 7 H 1.075777 0.000000 8 H 3.326691 4.324702 0.000000 9 H 2.180055 2.675593 2.555017 0.000000 10 H 2.219367 2.545450 4.558780 4.324042 0.000000 11 S 2.536151 3.471173 2.539293 3.482380 2.543082 12 O 3.822109 4.760328 3.204086 4.767806 3.211819 13 O 2.950564 3.625570 3.178462 3.650313 3.175415 14 C 4.054971 4.999668 2.775930 4.066377 4.679367 15 C 3.509018 4.096427 4.669257 4.993898 2.770654 16 H 4.743127 5.607562 3.852067 4.985295 5.074392 17 H 4.677202 5.633700 2.642763 4.184458 5.568264 18 H 4.377348 4.988879 5.065452 5.573053 3.850127 19 H 3.883098 4.257185 5.555083 5.661823 2.627460 11 12 13 14 15 11 S 0.000000 12 O 1.440160 0.000000 13 O 1.442114 2.475389 0.000000 14 C 3.759199 3.846328 5.048696 0.000000 15 C 3.741164 3.818558 5.031320 3.105947 0.000000 16 H 4.546143 4.456515 5.913066 1.082087 2.930987 17 H 4.283877 4.385020 5.433998 1.081466 4.185365 18 H 4.545619 4.464945 5.909601 2.926331 1.081791 19 H 4.240091 4.305969 5.394105 4.185342 1.081196 16 17 18 19 16 H 0.000000 17 H 1.803819 0.000000 18 H 2.385217 3.973228 0.000000 19 H 3.977102 5.263891 1.804263 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146801 0.069235 1.273623 2 6 0 -1.244287 -0.205651 0.728667 3 6 0 -1.254593 0.174963 -0.722601 4 6 0 0.133668 0.684769 -1.076593 5 6 0 0.373228 1.892743 -0.199633 6 6 0 0.400384 1.547447 1.098592 7 1 0 0.590957 2.175735 1.950784 8 1 0 0.334564 0.810722 -2.144829 9 1 0 0.545176 2.861208 -0.635106 10 1 0 0.358419 -0.339340 2.266436 11 16 0 1.136359 -0.535701 -0.146760 12 8 0 0.827447 -1.896408 -0.503281 13 8 0 2.522706 -0.150637 -0.049490 14 6 0 -2.285291 0.095374 -1.570007 15 6 0 -2.253140 -0.725264 1.425395 16 1 0 -3.255831 -0.296303 -1.295136 17 1 0 -2.241800 0.433129 -2.596456 18 1 0 -3.244161 -0.875788 1.018589 19 1 0 -2.170905 -1.023488 2.461389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5961080 1.0117331 0.9734185 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.0895085100 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_products_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983523 0.180719 -0.000205 0.004800 Ang= 20.83 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) = -0.225981942945E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9993 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 -0.001131179 -0.002376109 0.001341642 2 6 0.003255155 -0.001234757 0.002341611 3 6 0.007352887 0.001770144 -0.002475449 4 6 0.002476627 0.001657041 -0.001494305 5 6 0.000639578 0.009182860 0.004010219 6 6 -0.003130537 -0.007761298 -0.002254999 7 1 -0.000056686 -0.000406399 -0.001122054 8 1 0.000237917 0.000772397 -0.000681251 9 1 0.000609702 0.000432373 -0.001177619 10 1 -0.000030236 -0.000848055 -0.000339045 11 16 0.000084690 -0.000471350 0.000873615 12 8 -0.001272675 0.000616619 -0.000209127 13 8 0.001459813 -0.000376786 0.000333571 14 6 -0.007896386 -0.002096074 -0.000256754 15 6 -0.001335375 0.001534796 -0.001751314 16 1 -0.000956555 0.000036045 -0.000032918 17 1 -0.000290051 -0.000763646 0.001780965 18 1 0.000243025 -0.000020610 0.001660887 19 1 -0.000259715 0.000352809 -0.000547675 ------------------------------------------------------------------- Cartesian Forces: Max 0.009182860 RMS 0.002546195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009676332 RMS 0.001408225 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 11 10 13 12 DE= 2.07D-04 DEPred=-3.76D-04 R=-5.50D-01 Trust test=-5.50D-01 RLast= 3.21D-01 DXMaxT set to 3.00D-01 ITU= -1 0 -1 0 -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 -0.61658. Iteration 1 RMS(Cart)= 0.03093111 RMS(Int)= 0.00042036 Iteration 2 RMS(Cart)= 0.00054898 RMS(Int)= 0.00003763 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00003763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87068 0.00090 -0.00040 0.00000 -0.00038 2.87030 R2 2.85346 0.00127 0.00062 0.00000 0.00064 2.85410 R3 2.06784 0.00072 0.00071 0.00000 0.00071 2.06855 R4 3.46530 0.00178 0.00513 0.00000 0.00513 3.47043 R5 2.83531 -0.00024 -0.00220 0.00000 -0.00219 2.83312 R6 2.51640 -0.00201 0.00084 0.00000 0.00084 2.51723 R7 2.87368 -0.00003 0.00247 0.00000 0.00245 2.87613 R8 2.52600 -0.00968 -0.01419 0.00000 -0.01419 2.51180 R9 2.85696 0.00026 0.00018 0.00000 0.00015 2.85711 R10 2.06781 0.00055 -0.00001 0.00000 -0.00001 2.06779 R11 3.46368 0.00202 -0.00305 0.00000 -0.00305 3.46063 R12 2.53910 0.00874 0.00438 0.00000 0.00437 2.54347 R13 2.03278 0.00076 -0.00015 0.00000 -0.00015 2.03263 R14 2.03292 0.00083 0.00066 0.00000 0.00066 2.03358 R15 2.72151 -0.00118 -0.00160 0.00000 -0.00160 2.71991 R16 2.72520 -0.00132 -0.00197 0.00000 -0.00197 2.72323 R17 2.04485 -0.00069 -0.00129 0.00000 -0.00129 2.04355 R18 2.04367 -0.00068 -0.00134 0.00000 -0.00134 2.04233 R19 2.04429 -0.00026 -0.00010 0.00000 -0.00010 2.04419 R20 2.04316 -0.00018 -0.00050 0.00000 -0.00050 2.04267 A1 1.86434 0.00002 0.00412 0.00000 0.00416 1.86850 A2 2.02084 0.00032 0.00478 0.00000 0.00473 2.02558 A3 1.72804 -0.00134 -0.00975 0.00000 -0.00973 1.71831 A4 2.02441 -0.00039 -0.00615 0.00000 -0.00615 2.01826 A5 1.71382 0.00039 0.00085 0.00000 0.00085 1.71467 A6 2.06603 0.00088 0.00545 0.00000 0.00543 2.07146 A7 1.88323 0.00064 -0.00034 0.00000 -0.00020 1.88304 A8 2.18546 -0.00034 0.00138 0.00000 0.00131 2.18677 A9 2.21414 -0.00029 -0.00092 0.00000 -0.00099 2.21315 A10 1.87962 0.00127 0.00372 0.00000 0.00388 1.88350 A11 2.21854 -0.00086 -0.00210 0.00000 -0.00211 2.21643 A12 2.18501 -0.00041 -0.00204 0.00000 -0.00206 2.18295 A13 1.85198 0.00044 -0.00691 0.00000 -0.00692 1.84506 A14 2.01911 0.00047 -0.00159 0.00000 -0.00160 2.01752 A15 1.72955 -0.00135 0.00301 0.00000 0.00308 1.73263 A16 2.03221 -0.00076 0.00112 0.00000 0.00115 2.03336 A17 1.72246 0.00028 -0.00286 0.00000 -0.00289 1.71957 A18 2.06174 0.00084 0.00646 0.00000 0.00645 2.06819 A19 1.93727 -0.00060 -0.00003 0.00000 0.00008 1.93735 A20 2.10582 0.00029 0.00171 0.00000 0.00187 2.10769 A21 2.23863 0.00037 -0.00079 0.00000 -0.00063 2.23799 A22 1.93926 -0.00090 0.00198 0.00000 0.00200 1.94126 A23 2.10560 0.00049 0.00006 0.00000 0.00007 2.10566 A24 2.23812 0.00042 -0.00192 0.00000 -0.00192 2.23620 A25 1.44857 0.00105 0.00315 0.00000 0.00320 1.45177 A26 1.96892 -0.00030 0.00062 0.00000 0.00062 1.96954 A27 1.95890 0.00035 0.00226 0.00000 0.00224 1.96114 A28 1.96731 -0.00025 0.00021 0.00000 0.00020 1.96751 A29 1.96310 0.00004 0.00224 0.00000 0.00223 1.96533 A30 2.06597 -0.00044 -0.00550 0.00000 -0.00550 2.06047 A31 2.15568 -0.00043 -0.00211 0.00000 -0.00207 2.15361 A32 2.15567 -0.00034 -0.00172 0.00000 -0.00168 2.15399 A33 1.97166 0.00079 0.00388 0.00000 0.00392 1.97558 A34 2.15506 -0.00020 -0.00146 0.00000 -0.00143 2.15363 A35 2.15478 -0.00008 -0.00054 0.00000 -0.00051 2.15427 A36 1.97319 0.00030 0.00206 0.00000 0.00209 1.97529 D1 1.05629 0.00017 -0.02726 0.00000 -0.02726 1.02903 D2 -2.11222 0.00038 -0.02177 0.00000 -0.02177 -2.13399 D3 -2.94263 -0.00008 -0.02808 0.00000 -0.02810 -2.97073 D4 0.17205 0.00013 -0.02259 0.00000 -0.02261 0.14944 D5 -0.71453 0.00021 -0.02572 0.00000 -0.02575 -0.74028 D6 2.40014 0.00042 -0.02022 0.00000 -0.02026 2.37989 D7 -1.07752 0.00028 -0.00838 0.00000 -0.00843 -1.08595 D8 2.08437 0.00017 -0.01822 0.00000 -0.01826 2.06611 D9 2.92340 0.00014 -0.01364 0.00000 -0.01368 2.90972 D10 -0.19790 0.00004 -0.02349 0.00000 -0.02350 -0.22140 D11 0.70364 -0.00102 -0.01762 0.00000 -0.01764 0.68600 D12 -2.41766 -0.00112 -0.02746 0.00000 -0.02746 -2.44513 D13 0.98330 -0.00029 0.00851 0.00000 0.00854 0.99184 D14 -0.96700 -0.00043 0.00698 0.00000 0.00700 -0.95999 D15 2.92872 0.00018 0.01225 0.00000 0.01228 2.94100 D16 -0.91198 -0.00011 0.00607 0.00000 0.00606 -0.90592 D17 -2.86227 -0.00026 0.00454 0.00000 0.00452 -2.85775 D18 1.03344 0.00035 0.00981 0.00000 0.00980 1.04324 D19 -3.10270 -0.00042 0.01015 0.00000 0.01015 -3.09255 D20 1.23019 -0.00056 0.00863 0.00000 0.00862 1.23880 D21 -1.15728 0.00005 0.01390 0.00000 0.01390 -1.14339 D22 0.00123 0.00010 0.03686 0.00000 0.03684 0.03807 D23 -3.13568 -0.00012 0.05783 0.00000 0.05781 -3.07787 D24 -3.11288 -0.00011 0.03123 0.00000 0.03120 -3.08168 D25 0.03339 -0.00034 0.05219 0.00000 0.05217 0.08557 D26 3.10098 0.00127 0.04641 0.00000 0.04641 -3.13580 D27 -0.02046 0.00043 0.02628 0.00000 0.02628 0.00582 D28 -0.07263 0.00153 0.05295 0.00000 0.05296 -0.01967 D29 3.08912 0.00069 0.03283 0.00000 0.03283 3.12195 D30 -1.06455 -0.00038 -0.02431 0.00000 -0.02430 -1.08886 D31 2.93608 -0.00010 -0.01855 0.00000 -0.01854 2.91755 D32 0.71322 -0.00043 -0.02793 0.00000 -0.02793 0.68529 D33 2.07247 -0.00016 -0.04477 0.00000 -0.04477 2.02770 D34 -0.21008 0.00012 -0.03902 0.00000 -0.03900 -0.24908 D35 -2.43294 -0.00021 -0.04839 0.00000 -0.04840 -2.48134 D36 -0.03415 0.00038 0.00771 0.00000 0.00769 -0.02646 D37 3.08630 0.00162 0.03025 0.00000 0.03023 3.11652 D38 3.11290 0.00011 0.03204 0.00000 0.03206 -3.13823 D39 -0.04984 0.00136 0.05457 0.00000 0.05459 0.00476 D40 1.11842 -0.00146 -0.01311 0.00000 -0.01306 1.10536 D41 -2.07670 -0.00022 0.02314 0.00000 0.02315 -2.05356 D42 -2.88970 -0.00103 -0.02054 0.00000 -0.02051 -2.91021 D43 0.19836 0.00021 0.01571 0.00000 0.01570 0.21406 D44 -0.66458 -0.00021 -0.01390 0.00000 -0.01390 -0.67847 D45 2.42349 0.00103 0.02235 0.00000 0.02231 2.44580 D46 -0.98348 0.00034 0.01010 0.00000 0.01008 -0.97339 D47 0.96851 0.00044 0.01205 0.00000 0.01205 0.98056 D48 -2.92447 -0.00046 0.00632 0.00000 0.00631 -2.91816 D49 0.90121 0.00057 0.00295 0.00000 0.00294 0.90415 D50 2.85320 0.00066 0.00491 0.00000 0.00491 2.85811 D51 -1.03978 -0.00023 -0.00083 0.00000 -0.00083 -1.04062 D52 3.10606 0.00030 0.00594 0.00000 0.00593 3.11199 D53 -1.22514 0.00039 0.00789 0.00000 0.00789 -1.21724 D54 1.16507 -0.00050 0.00216 0.00000 0.00215 1.16722 D55 -0.02627 0.00083 0.01951 0.00000 0.01950 -0.00677 D56 3.09310 0.00094 0.03030 0.00000 0.03028 3.12338 D57 -3.10920 -0.00052 -0.02020 0.00000 -0.02021 -3.12941 D58 0.01016 -0.00041 -0.00941 0.00000 -0.00943 0.00073 Item Value Threshold Converged? Maximum Force 0.009676 0.000450 NO RMS Force 0.001408 0.000300 NO Maximum Displacement 0.167475 0.001800 NO RMS Displacement 0.030955 0.001200 NO Predicted change in Energy=-1.299780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.093337 -1.539173 0.351992 2 6 0 -2.625298 -1.607142 -0.031801 3 6 0 -2.049080 -0.229921 0.105698 4 6 0 -3.146115 0.686594 0.628136 5 6 0 -4.223487 0.681663 -0.432588 6 6 0 -4.749521 -0.548411 -0.580154 7 1 0 -5.538828 -0.858346 -1.242712 8 1 0 -2.814028 1.667227 0.982271 9 1 0 -4.492432 1.586757 -0.947788 10 1 0 -4.607045 -2.499714 0.460079 11 16 0 -3.937443 -0.452312 1.824087 12 8 0 -3.012220 -0.963725 2.800835 13 8 0 -5.213959 0.030180 2.287110 14 6 0 -0.813289 0.153976 -0.197927 15 6 0 -1.975757 -2.711105 -0.397526 16 1 0 -0.055023 -0.520982 -0.570613 17 1 0 -0.464315 1.171765 -0.096176 18 1 0 -0.926454 -2.725146 -0.660064 19 1 0 -2.443476 -3.683466 -0.462094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518899 0.000000 3 C 2.440039 1.499224 0.000000 4 C 2.434650 2.442947 1.521981 0.000000 5 C 2.358945 2.820190 2.418426 1.511917 0.000000 6 C 1.510325 2.435965 2.804321 2.357141 1.345946 7 H 2.257444 3.242786 3.793610 3.407637 2.181295 8 H 3.509257 3.432995 2.225465 1.094228 2.227047 9 H 3.408833 3.811327 3.221819 2.259734 1.075619 10 H 1.094631 2.228441 3.438129 3.509290 3.326429 11 S 1.836473 2.549446 2.562857 1.831285 2.541713 12 O 2.738026 2.930447 2.954636 2.731685 3.824853 13 O 2.731912 3.841788 3.852619 2.731126 2.966854 14 C 3.732007 2.532294 1.329189 2.531431 3.458753 15 C 2.533642 1.332063 2.532762 3.737121 4.069938 16 H 4.265664 2.841897 2.125648 3.528469 4.340681 17 H 4.551905 3.520841 2.125313 2.819942 3.805884 18 H 3.529863 2.128549 2.841272 4.269230 4.746422 19 H 2.825379 2.128223 3.522061 4.558479 4.714198 6 7 8 9 10 6 C 0.000000 7 H 1.076127 0.000000 8 H 3.331120 4.330543 0.000000 9 H 2.181787 2.675902 2.559031 0.000000 10 H 2.215844 2.542009 4.566288 4.323710 0.000000 11 S 2.539504 3.483469 2.542275 3.485557 2.549654 12 O 3.823845 4.769186 3.204429 4.769503 3.222091 13 O 2.961701 3.654403 3.184682 3.661707 3.179111 14 C 4.016637 4.944400 2.772319 4.018861 4.676284 15 C 3.521983 4.103965 4.666511 5.010794 2.775580 16 H 4.694589 5.535129 3.848613 4.927010 5.069380 17 H 4.642870 5.584495 2.632429 4.138018 5.563398 18 H 4.400046 5.009833 5.055011 5.602811 3.853867 19 H 3.893629 4.262848 5.554585 5.675330 2.633003 11 12 13 14 15 11 S 0.000000 12 O 1.439312 0.000000 13 O 1.441070 2.469700 0.000000 14 C 3.770473 3.882928 5.055357 0.000000 15 C 3.726381 3.789077 5.020743 3.098364 0.000000 16 H 4.562071 4.506407 5.923258 1.081403 2.918187 17 H 4.288083 4.409627 5.435291 1.080755 4.177553 18 H 4.516950 4.408043 5.887305 2.918171 1.081740 19 H 4.230711 4.285694 5.387473 4.177710 1.080933 16 17 18 19 16 H 0.000000 17 H 1.804994 0.000000 18 H 2.371862 3.964525 0.000000 19 H 3.964567 5.255877 1.805250 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144343 -0.309621 1.239795 2 6 0 -1.238246 -0.433999 0.623328 3 6 0 -1.256698 0.381499 -0.634565 4 6 0 0.132741 0.970852 -0.830899 5 6 0 0.369152 1.868543 0.362480 6 6 0 0.380428 1.158250 1.505690 7 1 0 0.540247 1.515349 2.508180 8 1 0 0.326552 1.406627 -1.815720 9 1 0 0.518146 2.926071 0.234455 10 1 0 0.360682 -0.983068 2.075190 11 16 0 1.139459 -0.462374 -0.296122 12 8 0 0.841608 -1.659093 -1.038260 13 8 0 2.523909 -0.120323 -0.088804 14 6 0 -2.296310 0.593236 -1.435264 15 6 0 -2.237033 -1.165636 1.114778 16 1 0 -3.273916 0.162284 -1.267935 17 1 0 -2.249833 1.212358 -2.319888 18 1 0 -3.209690 -1.236236 0.646679 19 1 0 -2.157937 -1.748817 2.021454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5985706 1.0140174 0.9727576 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1836226192 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_products_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999610 0.027862 -0.000414 0.001870 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988184 -0.153248 0.000002 -0.002890 Ang= -17.63 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) = -0.229359991612E-01 A.U. after 9 cycles NFock= 8 Conv=0.75D-08 -V/T= 0.9993 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 -0.001160360 -0.000952382 0.001114556 2 6 0.001842202 -0.002302648 0.000010378 3 6 -0.001244344 -0.000167731 -0.000082068 4 6 0.001158850 0.000719946 -0.001243434 5 6 0.001416965 0.005863818 0.001651265 6 6 -0.002056089 -0.005177405 -0.001757613 7 1 -0.000300978 -0.000174621 -0.000453602 8 1 -0.000010791 0.000610211 -0.000343357 9 1 -0.000019531 0.000547058 -0.000387450 10 1 0.000520819 -0.000659092 0.000065152 11 16 -0.000264426 -0.000773566 0.001138133 12 8 -0.000218764 0.000064740 0.000088953 13 8 0.000338215 0.000037402 0.000007426 14 6 0.001263376 0.000282596 -0.000153533 15 6 -0.001335592 0.001873537 -0.000221309 16 1 0.000060794 -0.000019572 -0.000140935 17 1 0.000219285 0.000020068 0.000452156 18 1 -0.000103726 0.000051324 0.000408808 19 1 -0.000105906 0.000156317 -0.000153527 ------------------------------------------------------------------- Cartesian Forces: Max 0.005863818 RMS 0.001338360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005833699 RMS 0.000712938 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 8 11 10 13 12 14 ITU= 0 -1 0 -1 0 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00259 0.00348 0.00489 0.00584 Eigenvalues --- 0.00760 0.01050 0.01592 0.01750 0.02533 Eigenvalues --- 0.03376 0.03920 0.04442 0.04659 0.04892 Eigenvalues --- 0.06012 0.07015 0.07556 0.08426 0.11590 Eigenvalues --- 0.12219 0.13007 0.14139 0.15447 0.15969 Eigenvalues --- 0.15998 0.16001 0.16010 0.16045 0.16850 Eigenvalues --- 0.18785 0.24925 0.24965 0.27545 0.27838 Eigenvalues --- 0.28714 0.30422 0.30798 0.31246 0.31361 Eigenvalues --- 0.31390 0.31475 0.36844 0.37164 0.37226 Eigenvalues --- 0.37230 0.39056 0.39956 0.52068 0.67448 Eigenvalues --- 0.69977 RFO step: Lambda=-5.01167863D-04 EMin= 2.34559358D-03 Quartic linear search produced a step of -0.00011. Iteration 1 RMS(Cart)= 0.04938741 RMS(Int)= 0.00080586 Iteration 2 RMS(Cart)= 0.00133480 RMS(Int)= 0.00010213 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00010213 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87030 0.00050 0.00000 0.00149 0.00146 2.87176 R2 2.85410 0.00101 0.00000 0.00246 0.00243 2.85653 R3 2.06855 0.00034 0.00000 0.00047 0.00047 2.06902 R4 3.47043 0.00088 0.00000 0.00510 0.00507 3.47550 R5 2.83312 0.00083 0.00000 0.00202 0.00213 2.83525 R6 2.51723 -0.00249 0.00000 -0.00538 -0.00538 2.51186 R7 2.87613 0.00040 0.00000 -0.00284 -0.00274 2.87339 R8 2.51180 0.00148 0.00000 0.00903 0.00903 2.52083 R9 2.85711 0.00017 0.00000 0.00028 0.00027 2.85738 R10 2.06779 0.00043 0.00000 0.00152 0.00152 2.06932 R11 3.46063 0.00184 0.00000 0.01391 0.01386 3.47449 R12 2.54347 0.00583 0.00000 0.01608 0.01603 2.55950 R13 2.03263 0.00065 0.00000 0.00281 0.00281 2.03544 R14 2.03358 0.00055 0.00000 0.00156 0.00156 2.03515 R15 2.71991 -0.00010 0.00000 0.00115 0.00115 2.72106 R16 2.72323 -0.00028 0.00000 0.00057 0.00057 2.72380 R17 2.04355 0.00010 0.00000 0.00072 0.00072 2.04428 R18 2.04233 0.00013 0.00000 0.00084 0.00084 2.04317 R19 2.04419 -0.00020 0.00000 -0.00064 -0.00064 2.04355 R20 2.04267 -0.00009 0.00000 0.00012 0.00012 2.04279 A1 1.86850 -0.00008 0.00000 -0.00899 -0.00904 1.85946 A2 2.02558 0.00002 0.00000 -0.01219 -0.01207 2.01351 A3 1.71831 -0.00057 0.00000 0.00512 0.00502 1.72334 A4 2.01826 -0.00007 0.00000 0.01128 0.01117 2.02944 A5 1.71467 0.00035 0.00000 0.00192 0.00201 1.71668 A6 2.07146 0.00032 0.00000 0.00312 0.00306 2.07452 A7 1.88304 0.00050 0.00000 0.00390 0.00373 1.88677 A8 2.18677 -0.00050 0.00000 -0.00354 -0.00357 2.18320 A9 2.21315 0.00000 0.00000 0.00009 0.00006 2.21322 A10 1.88350 0.00033 0.00000 0.00024 -0.00022 1.88328 A11 2.21643 -0.00020 0.00000 0.00000 -0.00051 2.21592 A12 2.18295 -0.00012 0.00000 0.00110 0.00059 2.18355 A13 1.84506 0.00047 0.00000 0.01556 0.01553 1.86060 A14 2.01752 0.00022 0.00000 0.00117 0.00119 2.01870 A15 1.73263 -0.00074 0.00000 -0.00859 -0.00860 1.72403 A16 2.03336 -0.00058 0.00000 -0.00558 -0.00564 2.02772 A17 1.71957 0.00028 0.00000 -0.00237 -0.00230 1.71727 A18 2.06819 0.00037 0.00000 0.00041 0.00039 2.06858 A19 1.93735 -0.00054 0.00000 0.00031 0.00028 1.93762 A20 2.10769 0.00021 0.00000 -0.00091 -0.00089 2.10680 A21 2.23799 0.00033 0.00000 0.00056 0.00058 2.23858 A22 1.94126 -0.00056 0.00000 -0.00278 -0.00283 1.93843 A23 2.10566 0.00030 0.00000 0.00104 0.00106 2.10673 A24 2.23620 0.00026 0.00000 0.00173 0.00176 2.23796 A25 1.45177 0.00059 0.00000 -0.00083 -0.00092 1.45085 A26 1.96954 -0.00020 0.00000 0.00126 0.00128 1.97082 A27 1.96114 0.00005 0.00000 -0.00002 0.00001 1.96115 A28 1.96751 -0.00023 0.00000 0.00177 0.00177 1.96928 A29 1.96533 -0.00005 0.00000 -0.00238 -0.00233 1.96300 A30 2.06047 -0.00001 0.00000 -0.00002 -0.00004 2.06044 A31 2.15361 0.00002 0.00000 0.00084 0.00059 2.15420 A32 2.15399 0.00003 0.00000 0.00055 0.00030 2.15429 A33 1.97558 -0.00005 0.00000 -0.00144 -0.00169 1.97390 A34 2.15363 -0.00008 0.00000 0.00037 0.00028 2.15390 A35 2.15427 -0.00007 0.00000 -0.00064 -0.00073 2.15354 A36 1.97529 0.00015 0.00000 0.00027 0.00018 1.97547 D1 1.02903 0.00043 0.00000 0.02984 0.02983 1.05887 D2 -2.13399 0.00036 0.00000 0.05154 0.05150 -2.08249 D3 -2.97073 0.00026 0.00000 0.02721 0.02729 -2.94343 D4 0.14944 0.00020 0.00000 0.04890 0.04896 0.19840 D5 -0.74028 0.00026 0.00000 0.02795 0.02794 -0.71234 D6 2.37989 0.00020 0.00000 0.04964 0.04960 2.42949 D7 -1.08595 0.00006 0.00000 -0.00582 -0.00570 -1.09166 D8 2.06611 0.00014 0.00000 -0.00489 -0.00482 2.06129 D9 2.90972 0.00017 0.00000 0.00984 0.00996 2.91969 D10 -0.22140 0.00025 0.00000 0.01077 0.01085 -0.21055 D11 0.68600 -0.00044 0.00000 -0.00159 -0.00158 0.68442 D12 -2.44513 -0.00036 0.00000 -0.00066 -0.00070 -2.44582 D13 0.99184 -0.00019 0.00000 -0.00973 -0.00979 0.98205 D14 -0.95999 -0.00017 0.00000 -0.01137 -0.01139 -0.97138 D15 2.94100 0.00000 0.00000 -0.01263 -0.01268 2.92832 D16 -0.90592 -0.00006 0.00000 -0.00190 -0.00191 -0.90783 D17 -2.85775 -0.00004 0.00000 -0.00354 -0.00351 -2.86126 D18 1.04324 0.00013 0.00000 -0.00480 -0.00480 1.03844 D19 -3.09255 -0.00042 0.00000 -0.01949 -0.01952 -3.11206 D20 1.23880 -0.00040 0.00000 -0.02113 -0.02112 1.21769 D21 -1.14339 -0.00024 0.00000 -0.02240 -0.02241 -1.16579 D22 0.03807 -0.00027 0.00000 -0.03961 -0.03964 -0.00157 D23 -3.07787 -0.00047 0.00000 -0.09598 -0.09598 3.10933 D24 -3.08168 -0.00020 0.00000 -0.06167 -0.06172 3.13978 D25 0.08557 -0.00040 0.00000 -0.11804 -0.11807 -0.03250 D26 -3.13580 0.00034 0.00000 0.01964 0.01968 -3.11612 D27 0.00582 0.00021 0.00000 0.04631 0.04634 0.05217 D28 -0.01967 0.00027 0.00000 0.04546 0.04543 0.02576 D29 3.12195 0.00013 0.00000 0.07213 0.07209 -3.08914 D30 -1.08886 -0.00023 0.00000 0.03167 0.03166 -1.05720 D31 2.91755 -0.00002 0.00000 0.02478 0.02472 2.94227 D32 0.68529 -0.00007 0.00000 0.02990 0.02983 0.71512 D33 2.02770 -0.00004 0.00000 0.08667 0.08668 2.11438 D34 -0.24908 0.00017 0.00000 0.07978 0.07974 -0.16935 D35 -2.48134 0.00013 0.00000 0.08489 0.08484 -2.39649 D36 -0.02646 0.00021 0.00000 0.02728 0.02729 0.00083 D37 3.11652 0.00053 0.00000 0.07180 0.07180 -3.09486 D38 -3.13823 -0.00003 0.00000 -0.03825 -0.03824 3.10671 D39 0.00476 0.00029 0.00000 0.00628 0.00627 0.01103 D40 1.10536 -0.00055 0.00000 -0.01131 -0.01139 1.09397 D41 -2.05356 -0.00021 0.00000 -0.01295 -0.01296 -2.06652 D42 -2.91021 -0.00030 0.00000 -0.00029 -0.00037 -2.91059 D43 0.21406 0.00005 0.00000 -0.00193 -0.00195 0.21210 D44 -0.67847 0.00004 0.00000 -0.00477 -0.00481 -0.68329 D45 2.44580 0.00039 0.00000 -0.00641 -0.00639 2.43941 D46 -0.97339 0.00000 0.00000 -0.01040 -0.01038 -0.98377 D47 0.98056 0.00001 0.00000 -0.00929 -0.00929 0.97127 D48 -2.91816 -0.00029 0.00000 -0.00996 -0.00994 -2.92810 D49 0.90415 0.00039 0.00000 0.00339 0.00340 0.90755 D50 2.85811 0.00041 0.00000 0.00449 0.00449 2.86259 D51 -1.04062 0.00010 0.00000 0.00382 0.00384 -1.03678 D52 3.11199 0.00009 0.00000 -0.00538 -0.00538 3.10661 D53 -1.21724 0.00010 0.00000 -0.00427 -0.00429 -1.22153 D54 1.16722 -0.00020 0.00000 -0.00494 -0.00494 1.16227 D55 -0.00677 0.00041 0.00000 0.00580 0.00583 -0.00094 D56 3.12338 0.00032 0.00000 0.00477 0.00485 3.12823 D57 -3.12941 0.00003 0.00000 0.00761 0.00757 -3.12184 D58 0.00073 -0.00005 0.00000 0.00658 0.00660 0.00733 Item Value Threshold Converged? Maximum Force 0.005834 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.201868 0.001800 NO RMS Displacement 0.049355 0.001200 NO Predicted change in Energy=-2.719330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.088838 -1.544484 0.376474 2 6 0 -2.628780 -1.603156 -0.040879 3 6 0 -2.050343 -0.225123 0.091368 4 6 0 -3.150892 0.697909 0.590188 5 6 0 -4.247203 0.665027 -0.450650 6 6 0 -4.768043 -0.579697 -0.568428 7 1 0 -5.564014 -0.910661 -1.213967 8 1 0 -2.825039 1.690794 0.917447 9 1 0 -4.534374 1.560640 -0.975598 10 1 0 -4.577254 -2.514952 0.512119 11 16 0 -3.920384 -0.425111 1.826001 12 8 0 -2.979707 -0.909835 2.802497 13 8 0 -5.193863 0.061024 2.294481 14 6 0 -0.789534 0.141540 -0.143983 15 6 0 -1.994272 -2.697350 -0.449487 16 1 0 -0.019936 -0.545587 -0.469301 17 1 0 -0.422881 1.146914 0.010222 18 1 0 -0.947063 -2.712849 -0.718819 19 1 0 -2.478686 -3.656326 -0.568918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519670 0.000000 3 C 2.444885 1.500351 0.000000 4 C 2.440029 2.442487 1.520533 0.000000 5 C 2.364562 2.816356 2.431532 1.512060 0.000000 6 C 1.511612 2.429448 2.819033 2.364285 1.354431 7 H 2.259952 3.235936 3.810479 3.415499 2.190762 8 H 3.515233 3.436133 2.225601 1.095034 2.224059 9 H 3.415903 3.809802 3.240028 2.260534 1.077107 10 H 1.094878 2.221200 3.435932 3.516116 3.338881 11 S 1.839157 2.557591 2.558516 1.838620 2.545261 12 O 2.741995 2.947649 2.946654 2.740155 3.830105 13 O 2.734499 3.847473 3.849325 2.735683 2.965928 14 C 3.741518 2.537207 1.333968 2.534672 3.510493 15 C 2.529529 1.329218 2.531318 3.734498 4.047379 16 H 4.274237 2.847467 2.130634 3.531528 4.397241 17 H 4.562565 3.525831 2.130188 2.824891 3.882017 18 H 3.526399 2.125839 2.839437 4.266571 4.729998 19 H 2.818907 2.125291 3.520314 4.555738 4.670732 6 7 8 9 10 6 C 0.000000 7 H 1.076954 0.000000 8 H 3.337397 4.337336 0.000000 9 H 2.191217 2.687808 2.553896 0.000000 10 H 2.224678 2.554764 4.574150 4.338847 0.000000 11 S 2.544742 3.489798 2.549962 3.488431 2.554447 12 O 3.830179 4.776047 3.215681 4.774331 3.220929 13 O 2.964472 3.659288 3.188056 3.657484 3.192596 14 C 4.065571 5.004763 2.769495 4.090141 4.672712 15 C 3.491762 4.064449 4.670598 4.985919 2.762200 16 H 4.749264 5.605766 3.846177 5.007262 5.060705 17 H 4.711311 5.671288 2.624733 4.248221 5.560573 18 H 4.378680 4.980893 5.059271 5.585467 3.838314 19 H 3.834945 4.180194 5.560660 5.622097 2.622092 11 12 13 14 15 11 S 0.000000 12 O 1.439921 0.000000 13 O 1.441370 2.470452 0.000000 14 C 3.742212 3.818899 5.034948 0.000000 15 C 3.748443 3.839491 5.037397 3.099035 0.000000 16 H 4.527298 4.426916 5.897117 1.081784 2.920356 17 H 4.242740 4.308639 5.399931 1.081199 4.178393 18 H 4.533265 4.447714 5.899970 2.915954 1.081400 19 H 4.272574 4.377291 5.421248 4.178228 1.080998 16 17 18 19 16 H 0.000000 17 H 1.804679 0.000000 18 H 2.370411 3.962832 0.000000 19 H 3.966368 5.256696 1.805128 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138383 0.730117 1.054460 2 6 0 -1.249179 0.208437 0.719921 3 6 0 -1.249561 -0.228179 -0.715495 4 6 0 0.139492 0.022786 -1.280796 5 6 0 0.391597 1.509076 -1.163706 6 6 0 0.391619 1.901133 0.132741 7 1 0 0.553844 2.888812 0.530236 8 1 0 0.341580 -0.425925 -2.259019 9 1 0 0.559828 2.109362 -2.042065 10 1 0 0.331539 0.900259 2.118650 11 16 0 1.134321 -0.532637 0.162237 12 8 0 0.826132 -1.879316 0.568254 13 8 0 2.521945 -0.158769 0.051465 14 6 0 -2.263487 -0.776600 -1.386806 15 6 0 -2.271292 0.157313 1.568150 16 1 0 -3.232799 -0.971419 -0.947789 17 1 0 -2.187972 -1.109263 -2.412781 18 1 0 -3.242250 -0.240922 1.307235 19 1 0 -2.222953 0.531471 2.581178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5913847 1.0124460 0.9731703 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 351.9407153453 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_products_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.907771 0.419428 0.004576 0.003474 Ang= 49.60 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) = -0.228811413101E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9993 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 -0.000316233 0.001101641 -0.000330668 2 6 0.000387096 0.002199303 -0.000233260 3 6 0.004415188 0.000385030 0.001901303 4 6 -0.000751700 -0.000200794 -0.000684029 5 6 -0.001222590 -0.003534478 0.000778006 6 6 0.001721718 0.003236905 0.000780930 7 1 0.000345150 0.000460256 0.000153522 8 1 -0.000031023 0.000033241 -0.000294875 9 1 0.000133245 -0.000743002 -0.000099776 10 1 -0.000444713 0.000219952 0.000116115 11 16 0.000027284 -0.000416695 -0.000899791 12 8 -0.000644334 0.000340102 -0.000713553 13 8 0.000809551 -0.000213936 -0.000158857 14 6 -0.003817907 -0.001841795 0.002988595 15 6 0.000160715 -0.000843783 -0.002643566 16 1 -0.000649642 0.000220968 -0.000843451 17 1 -0.000661195 0.000079509 -0.001333190 18 1 0.000093618 -0.000005629 -0.000103567 19 1 0.000445773 -0.000476795 0.001620114 ------------------------------------------------------------------- Cartesian Forces: Max 0.004415188 RMS 0.001354474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005414376 RMS 0.000796268 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 8 11 10 13 12 14 15 DE= 5.49D-05 DEPred=-2.72D-04 R=-2.02D-01 Trust test=-2.02D-01 RLast= 2.89D-01 DXMaxT set to 1.50D-01 ITU= -1 0 -1 0 -1 0 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00170 0.00270 0.00480 0.00576 0.00741 Eigenvalues --- 0.00852 0.01064 0.01583 0.02108 0.02561 Eigenvalues --- 0.03394 0.03908 0.04440 0.04691 0.04918 Eigenvalues --- 0.06000 0.06983 0.07556 0.08428 0.11616 Eigenvalues --- 0.12235 0.12971 0.13985 0.15425 0.15973 Eigenvalues --- 0.16000 0.16003 0.16010 0.16048 0.17033 Eigenvalues --- 0.18778 0.24930 0.24962 0.27504 0.27878 Eigenvalues --- 0.28710 0.30455 0.30884 0.31255 0.31360 Eigenvalues --- 0.31383 0.31474 0.36839 0.37164 0.37226 Eigenvalues --- 0.37230 0.39089 0.39920 0.55776 0.68817 Eigenvalues --- 0.73480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.55789911D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.45193 0.54807 Iteration 1 RMS(Cart)= 0.02791014 RMS(Int)= 0.00350961 Iteration 2 RMS(Cart)= 0.00295348 RMS(Int)= 0.00226883 Iteration 3 RMS(Cart)= 0.00001875 RMS(Int)= 0.00226876 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00226876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87176 0.00051 -0.00080 0.00437 0.00365 2.87541 R2 2.85653 -0.00069 -0.00133 0.00230 0.00100 2.85753 R3 2.06902 0.00002 -0.00026 0.00063 0.00038 2.06940 R4 3.47550 -0.00132 -0.00278 0.00953 0.00677 3.48227 R5 2.83525 -0.00125 -0.00117 0.00190 0.00074 2.83599 R6 2.51186 0.00177 0.00295 -0.00632 -0.00337 2.50849 R7 2.87339 -0.00061 0.00150 -0.00390 -0.00247 2.87092 R8 2.52083 -0.00541 -0.00495 0.00587 0.00092 2.52175 R9 2.85738 -0.00096 -0.00015 -0.00101 -0.00117 2.85621 R10 2.06932 -0.00007 -0.00084 0.00224 0.00141 2.07072 R11 3.47449 -0.00106 -0.00760 0.02088 0.01322 3.48771 R12 2.55950 -0.00406 -0.00879 0.02296 0.01420 2.57371 R13 2.03544 -0.00060 -0.00154 0.00486 0.00332 2.03876 R14 2.03515 -0.00049 -0.00086 0.00288 0.00202 2.03717 R15 2.72106 -0.00102 -0.00063 -0.00063 -0.00126 2.71979 R16 2.72380 -0.00084 -0.00031 -0.00155 -0.00187 2.72193 R17 2.04428 -0.00035 -0.00040 0.00060 0.00020 2.04448 R18 2.04317 -0.00034 -0.00046 0.00076 0.00030 2.04347 R19 2.04355 0.00012 0.00035 -0.00093 -0.00058 2.04297 R20 2.04279 0.00004 -0.00007 0.00023 0.00017 2.04296 A1 1.85946 -0.00007 0.00496 -0.01532 -0.01040 1.84906 A2 2.01351 0.00007 0.00661 -0.02018 -0.01349 2.00002 A3 1.72334 0.00026 -0.00275 0.00593 0.00312 1.72646 A4 2.02944 0.00016 -0.00612 0.01667 0.01044 2.03988 A5 1.71668 -0.00036 -0.00110 0.00290 0.00183 1.71851 A6 2.07452 -0.00010 -0.00168 0.00983 0.00810 2.08262 A7 1.88677 -0.00059 -0.00205 0.00569 0.00334 1.89011 A8 2.18320 0.00035 0.00196 -0.00590 -0.00388 2.17931 A9 2.21322 0.00024 -0.00003 0.00020 0.00022 2.21343 A10 1.88328 0.00028 0.00012 0.00060 0.00054 1.88382 A11 2.21592 -0.00025 0.00028 -0.00196 -0.00128 2.21464 A12 2.18355 -0.00001 -0.00032 -0.00005 0.00004 2.18359 A13 1.86060 0.00002 -0.00851 0.02880 0.02017 1.88076 A14 2.01870 -0.00013 -0.00065 0.00010 -0.00041 2.01829 A15 1.72403 0.00006 0.00471 -0.01744 -0.01278 1.71125 A16 2.02772 0.00017 0.00309 -0.01165 -0.00857 2.01915 A17 1.71727 -0.00038 0.00126 -0.00638 -0.00502 1.71225 A18 2.06858 0.00020 -0.00021 0.00736 0.00713 2.07571 A19 1.93762 0.00054 -0.00015 0.00273 0.00246 1.94008 A20 2.10680 0.00008 0.00049 -0.00001 0.00039 2.10720 A21 2.23858 -0.00062 -0.00032 -0.00228 -0.00268 2.23589 A22 1.93843 0.00040 0.00155 -0.00423 -0.00270 1.93573 A23 2.10673 0.00014 -0.00058 0.00395 0.00332 2.11004 A24 2.23796 -0.00055 -0.00096 0.00046 -0.00056 2.23740 A25 1.45085 -0.00021 0.00051 -0.00030 0.00013 1.45098 A26 1.97082 0.00016 -0.00070 0.00217 0.00144 1.97226 A27 1.96115 0.00001 0.00000 0.00109 0.00115 1.96230 A28 1.96928 0.00019 -0.00097 0.00292 0.00196 1.97125 A29 1.96300 -0.00011 0.00128 -0.00373 -0.00243 1.96057 A30 2.06044 -0.00007 0.00002 -0.00161 -0.00161 2.05883 A31 2.15420 -0.00018 -0.00032 0.00336 -0.00811 2.14609 A32 2.15429 -0.00010 -0.00016 0.00309 -0.00822 2.14608 A33 1.97390 0.00034 0.00092 0.00318 -0.00734 1.96656 A34 2.15390 -0.00003 -0.00015 0.00137 -0.00688 2.14702 A35 2.15354 0.00013 0.00040 0.00048 -0.00723 2.14632 A36 1.97547 -0.00007 -0.00010 0.00302 -0.00536 1.97011 D1 1.05887 -0.00029 -0.01635 0.05006 0.03368 1.09254 D2 -2.08249 -0.00024 -0.02822 0.08786 0.05959 -2.02290 D3 -2.94343 -0.00007 -0.01496 0.04320 0.02829 -2.91515 D4 0.19840 -0.00002 -0.02683 0.08100 0.05420 0.25259 D5 -0.71234 0.00003 -0.01531 0.04832 0.03297 -0.67937 D6 2.42949 0.00008 -0.02719 0.08612 0.05888 2.48837 D7 -1.09166 0.00001 0.00313 -0.01193 -0.00870 -1.10036 D8 2.06129 -0.00004 0.00264 -0.02659 -0.02391 2.03737 D9 2.91969 -0.00015 -0.00546 0.01614 0.01078 2.93047 D10 -0.21055 -0.00020 -0.00594 0.00149 -0.00444 -0.21499 D11 0.68442 0.00015 0.00087 -0.00789 -0.00698 0.67743 D12 -2.44582 0.00010 0.00038 -0.02255 -0.02220 -2.46802 D13 0.98205 0.00011 0.00537 -0.01538 -0.01004 0.97201 D14 -0.97138 -0.00002 0.00624 -0.01852 -0.01228 -0.98367 D15 2.92832 -0.00009 0.00695 -0.01950 -0.01257 2.91575 D16 -0.90783 0.00021 0.00104 -0.00139 -0.00033 -0.90815 D17 -2.86126 0.00008 0.00192 -0.00453 -0.00257 -2.86383 D18 1.03844 0.00001 0.00263 -0.00551 -0.00287 1.03558 D19 -3.11206 0.00034 0.01070 -0.03085 -0.02018 -3.13224 D20 1.21769 0.00022 0.01157 -0.03400 -0.02243 1.19526 D21 -1.16579 0.00015 0.01228 -0.03497 -0.02272 -1.18851 D22 -0.00157 -0.00024 0.02172 -0.06861 -0.04692 -0.04848 D23 3.10933 0.00045 0.05261 -0.11809 -0.06551 3.04382 D24 3.13978 -0.00029 0.03383 -0.10724 -0.07347 3.06631 D25 -0.03250 0.00040 0.06471 -0.15672 -0.09207 -0.12457 D26 -3.11612 -0.00009 -0.01079 0.07246 0.06098 -3.05514 D27 0.05217 -0.00152 -0.02540 -0.16843 -0.19310 -0.14093 D28 0.02576 -0.00003 -0.02490 0.11734 0.09171 0.11747 D29 -3.08914 -0.00146 -0.03951 -0.12355 -0.16237 3.03168 D30 -1.05720 0.00063 -0.01735 0.05879 0.04149 -1.01571 D31 2.94227 0.00049 -0.01355 0.04899 0.03542 2.97769 D32 0.71512 0.00026 -0.01635 0.05242 0.03601 0.75113 D33 2.11438 -0.00004 -0.04751 0.10716 0.05970 2.17407 D34 -0.16935 -0.00019 -0.04370 0.09736 0.05363 -0.11571 D35 -2.39649 -0.00041 -0.04650 0.10079 0.05422 -2.34227 D36 0.00083 0.00044 -0.01496 0.22861 0.21255 0.21338 D37 -3.09486 -0.00162 -0.03935 -0.04834 -0.08660 3.10172 D38 3.10671 0.00125 0.02096 0.17105 0.19092 -2.98555 D39 0.01103 -0.00081 -0.00344 -0.10589 -0.10823 -0.09720 D40 1.09397 -0.00009 0.00624 -0.02667 -0.02060 1.07337 D41 -2.06652 0.00005 0.00711 -0.00383 0.00318 -2.06334 D42 -2.91059 -0.00011 0.00021 -0.01002 -0.00991 -2.92050 D43 0.21210 0.00003 0.00107 0.01282 0.01387 0.22598 D44 -0.68329 -0.00003 0.00264 -0.01209 -0.00947 -0.69276 D45 2.43941 0.00011 0.00350 0.01075 0.01431 2.45372 D46 -0.98377 -0.00016 0.00569 -0.01916 -0.01337 -0.99714 D47 0.97127 -0.00006 0.00509 -0.01681 -0.01167 0.95961 D48 -2.92810 -0.00009 0.00545 -0.02010 -0.01458 -2.94268 D49 0.90755 -0.00021 -0.00186 0.00563 0.00379 0.91134 D50 2.86259 -0.00011 -0.00246 0.00798 0.00549 2.86809 D51 -1.03678 -0.00013 -0.00210 0.00469 0.00258 -1.03420 D52 3.10661 -0.00017 0.00295 -0.00997 -0.00697 3.09963 D53 -1.22153 -0.00007 0.00235 -0.00761 -0.00527 -1.22681 D54 1.16227 -0.00009 0.00271 -0.01090 -0.00819 1.15409 D55 -0.00094 -0.00004 -0.00319 0.01546 0.01225 0.01131 D56 3.12823 0.00003 -0.00266 0.03153 0.02889 -3.12606 D57 -3.12184 -0.00020 -0.00415 -0.00959 -0.01378 -3.13562 D58 0.00733 -0.00013 -0.00362 0.00648 0.00286 0.01019 Item Value Threshold Converged? Maximum Force 0.005414 0.000450 NO RMS Force 0.000796 0.000300 NO Maximum Displacement 0.161142 0.001800 NO RMS Displacement 0.028226 0.001200 NO Predicted change in Energy=-4.424668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.090853 -1.547827 0.382665 2 6 0 -2.632984 -1.600160 -0.049935 3 6 0 -2.043737 -0.229588 0.113011 4 6 0 -3.148393 0.701796 0.582384 5 6 0 -4.252417 0.664268 -0.449207 6 6 0 -4.771997 -0.589075 -0.567814 7 1 0 -5.555897 -0.926085 -1.226650 8 1 0 -2.825028 1.700724 0.895931 9 1 0 -4.534927 1.555784 -0.987107 10 1 0 -4.561136 -2.527300 0.519272 11 16 0 -3.919231 -0.419426 1.829367 12 8 0 -2.980124 -0.899415 2.808722 13 8 0 -5.189855 0.072613 2.296396 14 6 0 -0.767144 0.119107 -0.058711 15 6 0 -2.018965 -2.679454 -0.519179 16 1 0 -0.037643 -0.529008 -0.525901 17 1 0 -0.416777 1.137226 0.041349 18 1 0 -0.962038 -2.704405 -0.745120 19 1 0 -2.471960 -3.661055 -0.518706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521599 0.000000 3 C 2.449724 1.500743 0.000000 4 C 2.447226 2.442227 1.519227 0.000000 5 C 2.368855 2.812404 2.448129 1.511442 0.000000 6 C 1.512142 2.421956 2.834812 2.371792 1.361947 7 H 2.263363 3.222182 3.822966 3.423255 2.198340 8 H 3.524036 3.439096 2.224744 1.095780 2.218350 9 H 3.421385 3.802060 3.256354 2.261653 1.078865 10 H 1.095078 2.213901 3.432466 3.525178 3.349532 11 S 1.842739 2.565218 2.549391 1.845616 2.545055 12 O 2.745889 2.963692 2.931270 2.747502 3.831179 13 O 2.737882 3.852406 3.841426 2.738846 2.960942 14 C 3.744399 2.537187 1.334454 2.533945 3.549200 15 C 2.527177 1.327435 2.530241 3.731206 4.021651 16 H 4.276913 2.847754 2.126563 3.524193 4.381108 17 H 4.563424 3.523235 2.126103 2.818518 3.895699 18 H 3.521229 2.120070 2.833934 4.259650 4.718275 19 H 2.810519 2.119661 3.515310 4.550212 4.677956 6 7 8 9 10 6 C 0.000000 7 H 1.078025 0.000000 8 H 3.343115 4.343169 0.000000 9 H 2.198279 2.694333 2.547664 0.000000 10 H 2.232248 2.569374 4.586079 4.352176 0.000000 11 S 2.549994 3.503515 2.561956 3.494719 2.563498 12 O 3.835116 4.787436 3.231647 4.780557 3.223537 13 O 2.969198 3.680113 3.194441 3.661983 3.211387 14 C 4.098727 5.038717 2.765455 4.137892 4.661750 15 C 3.457056 4.010574 4.673139 4.948359 2.750303 16 H 4.734921 5.576723 3.842242 4.978416 5.054458 17 H 4.724314 5.681164 2.616776 4.265217 5.552736 18 H 4.361405 4.949529 5.056574 5.565366 3.818843 19 H 3.837922 4.182334 5.556485 5.629444 2.593734 11 12 13 14 15 11 S 0.000000 12 O 1.439252 0.000000 13 O 1.440383 2.467839 0.000000 14 C 3.713558 3.762557 5.010895 0.000000 15 C 3.772851 3.894520 5.055283 3.100166 0.000000 16 H 4.541588 4.462633 5.905302 1.081892 2.924055 17 H 4.229345 4.286841 5.385250 1.081358 4.177109 18 H 4.538073 4.467712 5.902295 2.912278 1.081095 19 H 4.256313 4.353925 5.408515 4.172244 1.081085 16 17 18 19 16 H 0.000000 17 H 1.800514 0.000000 18 H 2.373798 3.959037 0.000000 19 H 3.966821 5.249851 1.801751 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130869 0.982209 0.832534 2 6 0 -1.257913 0.395221 0.627611 3 6 0 -1.240093 -0.430748 -0.625261 4 6 0 0.140675 -0.308011 -1.246926 5 6 0 0.397088 1.157237 -1.514798 6 6 0 0.383194 1.878009 -0.359292 7 1 0 0.520916 2.939875 -0.234341 8 1 0 0.346653 -0.986734 -2.082176 9 1 0 0.557204 1.514136 -2.520251 10 1 0 0.300260 1.416941 1.823246 11 16 0 1.135389 -0.467777 0.299462 12 8 0 0.832990 -1.664277 1.039996 13 8 0 2.521117 -0.131487 0.096061 14 6 0 -2.228630 -1.193702 -1.095859 15 6 0 -2.300117 0.617657 1.419076 16 1 0 -3.239168 -1.150798 -0.711850 17 1 0 -2.159757 -1.736757 -2.028427 18 1 0 -3.253423 0.124295 1.290361 19 1 0 -2.222201 1.142363 2.361073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5879890 1.0146709 0.9708297 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 351.8194807897 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_products_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990807 0.135232 0.002802 -0.002405 Ang= 15.55 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) = -0.199724923294E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9994 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 0.001438174 0.002981142 -0.000788594 2 6 -0.001978754 0.005858360 -0.002009743 3 6 0.003220611 -0.000386622 0.002259403 4 6 -0.002670902 -0.001618065 0.003397354 5 6 -0.001738360 -0.011925973 -0.002087892 6 6 0.005297379 0.010297939 0.002285597 7 1 0.000506998 0.001032293 0.001365810 8 1 -0.000099741 -0.000584385 0.000318573 9 1 -0.000118224 -0.001710745 0.000980314 10 1 -0.001522994 0.001199453 0.000443660 11 16 -0.000110292 0.000371146 -0.002896381 12 8 -0.000214626 -0.000165579 -0.000807435 13 8 0.000033137 -0.000203818 -0.000082423 14 6 -0.009484622 0.003614153 -0.017195409 15 6 0.006087993 -0.006445843 0.013817343 16 1 0.002132869 -0.002432169 0.007162925 17 1 0.001285018 -0.001009643 0.004895615 18 1 -0.000494445 0.000789058 -0.005363411 19 1 -0.001569218 0.000339299 -0.005695304 ------------------------------------------------------------------- Cartesian Forces: Max 0.017195409 RMS 0.004629840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012396654 RMS 0.002131893 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 11 10 13 12 15 16 14 DE= 2.96D-03 DEPred=-4.42D-04 R=-6.70D+00 Trust test=-6.70D+00 RLast= 6.17D-01 DXMaxT set to 7.50D-02 ITU= -1 -1 0 -1 0 -1 0 -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 -0.88804. Iteration 1 RMS(Cart)= 0.05444949 RMS(Int)= 0.00204684 Iteration 2 RMS(Cart)= 0.00284225 RMS(Int)= 0.00017314 Iteration 3 RMS(Cart)= 0.00001345 RMS(Int)= 0.00017266 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87541 0.00023 -0.00453 0.00000 -0.00454 2.87087 R2 2.85753 -0.00226 -0.00305 0.00000 -0.00305 2.85449 R3 2.06940 -0.00036 -0.00075 0.00000 -0.00075 2.06865 R4 3.48227 -0.00328 -0.01052 0.00000 -0.01051 3.47176 R5 2.83599 -0.00251 -0.00255 0.00000 -0.00258 2.83341 R6 2.50849 0.00521 0.00777 0.00000 0.00777 2.51625 R7 2.87092 -0.00108 0.00462 0.00000 0.00461 2.87553 R8 2.52175 -0.00510 -0.00883 0.00000 -0.00883 2.51292 R9 2.85621 -0.00191 0.00080 0.00000 0.00080 2.85702 R10 2.07072 -0.00047 -0.00260 0.00000 -0.00260 2.06812 R11 3.48771 -0.00341 -0.02405 0.00000 -0.02402 3.46369 R12 2.57371 -0.01240 -0.02685 0.00000 -0.02684 2.54687 R13 2.03876 -0.00187 -0.00545 0.00000 -0.00545 2.03331 R14 2.03717 -0.00153 -0.00319 0.00000 -0.00319 2.03399 R15 2.71979 -0.00063 0.00010 0.00000 0.00010 2.71989 R16 2.72193 -0.00013 0.00115 0.00000 0.00115 2.72308 R17 2.04448 -0.00020 -0.00082 0.00000 -0.00082 2.04366 R18 2.04347 -0.00008 -0.00101 0.00000 -0.00101 2.04246 R19 2.04297 0.00062 0.00108 0.00000 0.00108 2.04406 R20 2.04296 0.00035 -0.00026 0.00000 -0.00026 2.04270 A1 1.84906 -0.00027 0.01726 0.00000 0.01729 1.86635 A2 2.00002 0.00020 0.02269 0.00000 0.02264 2.02267 A3 1.72646 0.00138 -0.00723 0.00000 -0.00719 1.71927 A4 2.03988 0.00043 -0.01919 0.00000 -0.01914 2.02073 A5 1.71851 -0.00074 -0.00341 0.00000 -0.00344 1.71507 A6 2.08262 -0.00096 -0.00991 0.00000 -0.00988 2.07274 A7 1.89011 -0.00150 -0.00628 0.00000 -0.00616 1.88395 A8 2.17931 0.00114 0.00662 0.00000 0.00662 2.18593 A9 2.21343 0.00035 -0.00025 0.00000 -0.00025 2.21318 A10 1.88382 -0.00010 -0.00029 0.00000 -0.00013 1.88370 A11 2.21464 -0.00003 0.00159 0.00000 0.00163 2.21628 A12 2.18359 0.00013 -0.00056 0.00000 -0.00051 2.18307 A13 1.88076 -0.00122 -0.03170 0.00000 -0.03167 1.84909 A14 2.01829 -0.00030 -0.00069 0.00000 -0.00072 2.01757 A15 1.71125 0.00146 0.01899 0.00000 0.01901 1.73026 A16 2.01915 0.00107 0.01261 0.00000 0.01263 2.03179 A17 1.71225 -0.00069 0.00650 0.00000 0.00647 1.71871 A18 2.07571 -0.00042 -0.00668 0.00000 -0.00667 2.06904 A19 1.94008 0.00134 -0.00243 0.00000 -0.00240 1.93768 A20 2.10720 -0.00017 0.00044 0.00000 0.00043 2.10763 A21 2.23589 -0.00116 0.00187 0.00000 0.00186 2.23776 A22 1.93573 0.00117 0.00491 0.00000 0.00493 1.94066 A23 2.11004 -0.00017 -0.00389 0.00000 -0.00389 2.10615 A24 2.23740 -0.00100 -0.00107 0.00000 -0.00107 2.23633 A25 1.45098 -0.00106 0.00070 0.00000 0.00074 1.45172 A26 1.97226 0.00017 -0.00242 0.00000 -0.00242 1.96984 A27 1.96230 0.00001 -0.00103 0.00000 -0.00104 1.96125 A28 1.97125 0.00068 -0.00332 0.00000 -0.00332 1.96792 A29 1.96057 -0.00007 0.00423 0.00000 0.00421 1.96478 A30 2.05883 0.00000 0.00146 0.00000 0.00147 2.06030 A31 2.14609 0.00138 0.00668 0.00000 0.00750 2.15359 A32 2.14608 0.00087 0.00703 0.00000 0.00785 2.15393 A33 1.96656 -0.00006 0.00801 0.00000 0.00884 1.97539 A34 2.14702 0.00103 0.00587 0.00000 0.00652 2.15354 A35 2.14632 0.00135 0.00706 0.00000 0.00772 2.15403 A36 1.97011 -0.00066 0.00460 0.00000 0.00525 1.97536 D1 1.09254 -0.00117 -0.05640 0.00000 -0.05639 1.03615 D2 -2.02290 -0.00049 -0.09865 0.00000 -0.09863 -2.12153 D3 -2.91515 -0.00067 -0.04936 0.00000 -0.04939 -2.96454 D4 0.25259 0.00001 -0.09161 0.00000 -0.09163 0.16096 D5 -0.67937 -0.00077 -0.05408 0.00000 -0.05407 -0.73345 D6 2.48837 -0.00009 -0.09633 0.00000 -0.09631 2.39206 D7 -1.10036 -0.00037 0.01279 0.00000 0.01273 -1.08762 D8 2.03737 -0.00012 0.02552 0.00000 0.02549 2.06286 D9 2.93047 -0.00074 -0.01842 0.00000 -0.01848 2.91199 D10 -0.21499 -0.00049 -0.00569 0.00000 -0.00572 -0.22071 D11 0.67743 0.00080 0.00761 0.00000 0.00760 0.68503 D12 -2.46802 0.00105 0.02033 0.00000 0.02035 -2.44767 D13 0.97201 0.00030 0.01761 0.00000 0.01763 0.98964 D14 -0.98367 -0.00001 0.02102 0.00000 0.02103 -0.96263 D15 2.91575 -0.00020 0.02243 0.00000 0.02245 2.93819 D16 -0.90815 0.00045 0.00198 0.00000 0.00198 -0.90617 D17 -2.86383 0.00014 0.00540 0.00000 0.00539 -2.85845 D18 1.03558 -0.00005 0.00680 0.00000 0.00680 1.04238 D19 -3.13224 0.00109 0.03525 0.00000 0.03526 -3.09698 D20 1.19526 0.00078 0.03867 0.00000 0.03867 1.23393 D21 -1.18851 0.00059 0.04007 0.00000 0.04008 -1.14843 D22 -0.04848 0.00083 0.07686 0.00000 0.07688 0.02839 D23 3.04382 0.00072 0.14341 0.00000 0.14342 -3.09594 D24 3.06631 0.00014 0.12006 0.00000 0.12009 -3.09679 D25 -0.12457 0.00004 0.18661 0.00000 0.18664 0.06206 D26 -3.05514 -0.00505 -0.07163 0.00000 -0.07163 -3.12677 D27 -0.14093 0.00463 0.13032 0.00000 0.13030 -0.01063 D28 0.11747 -0.00422 -0.12179 0.00000 -0.12177 -0.00430 D29 3.03168 0.00546 0.08016 0.00000 0.08017 3.11185 D30 -1.01571 0.00011 -0.06496 0.00000 -0.06497 -1.08068 D31 2.97769 0.00000 -0.05341 0.00000 -0.05339 2.92430 D32 0.75113 -0.00036 -0.05847 0.00000 -0.05844 0.69270 D33 2.17407 0.00022 -0.12999 0.00000 -0.13000 2.04407 D34 -0.11571 0.00010 -0.11844 0.00000 -0.11842 -0.23413 D35 -2.34227 -0.00025 -0.12349 0.00000 -0.12347 -2.46574 D36 0.21338 -0.00665 -0.21299 0.00000 -0.21298 0.00040 D37 3.10172 0.00448 0.01314 0.00000 0.01314 3.11486 D38 -2.98555 -0.00678 -0.13559 0.00000 -0.13558 -3.12113 D39 -0.09720 0.00435 0.09054 0.00000 0.09053 -0.00667 D40 1.07337 0.00113 0.02841 0.00000 0.02847 1.10184 D41 -2.06334 0.00039 0.00869 0.00000 0.00871 -2.05462 D42 -2.92050 0.00049 0.00914 0.00000 0.00918 -2.91132 D43 0.22598 -0.00025 -0.01058 0.00000 -0.01057 0.21540 D44 -0.69276 0.00007 0.01268 0.00000 0.01270 -0.68006 D45 2.45372 -0.00068 -0.00704 0.00000 -0.00705 2.44667 D46 -0.99714 0.00025 0.02109 0.00000 0.02106 -0.97608 D47 0.95961 0.00003 0.01861 0.00000 0.01859 0.97820 D48 -2.94268 0.00067 0.02177 0.00000 0.02175 -2.92093 D49 0.91134 -0.00085 -0.00638 0.00000 -0.00639 0.90495 D50 2.86809 -0.00107 -0.00886 0.00000 -0.00885 2.85923 D51 -1.03420 -0.00044 -0.00570 0.00000 -0.00570 -1.03990 D52 3.09963 -0.00026 0.01097 0.00000 0.01097 3.11060 D53 -1.22681 -0.00048 0.00849 0.00000 0.00850 -1.21830 D54 1.15409 0.00016 0.01166 0.00000 0.01166 1.16575 D55 0.01131 -0.00059 -0.01606 0.00000 -0.01606 -0.00475 D56 -3.12606 -0.00087 -0.02997 0.00000 -0.03000 3.12712 D57 -3.13562 0.00022 0.00551 0.00000 0.00554 -3.13008 D58 0.01019 -0.00006 -0.00840 0.00000 -0.00840 0.00179 Item Value Threshold Converged? Maximum Force 0.012397 0.000450 NO RMS Force 0.002132 0.000300 NO Maximum Displacement 0.233864 0.001800 NO RMS Displacement 0.054396 0.001200 NO Predicted change in Energy=-4.765344D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.093211 -1.540140 0.355503 2 6 0 -2.626208 -1.606250 -0.033716 3 6 0 -2.048616 -0.229722 0.106608 4 6 0 -3.146589 0.688541 0.623054 5 6 0 -4.226979 0.679761 -0.434502 6 6 0 -4.752232 -0.552999 -0.578810 7 1 0 -5.540932 -0.866045 -1.240973 8 1 0 -2.815523 1.671342 0.972643 9 1 0 -4.497508 1.583328 -0.952305 10 1 0 -4.602050 -2.502953 0.466865 11 16 0 -3.935636 -0.448498 1.824755 12 8 0 -3.008855 -0.956284 2.801908 13 8 0 -5.211546 0.034995 2.288164 14 6 0 -0.807532 0.150354 -0.182466 15 6 0 -1.980250 -2.707751 -0.411135 16 1 0 -0.052936 -0.522839 -0.565802 17 1 0 -0.457894 1.168022 -0.081071 18 1 0 -0.930012 -2.722896 -0.669544 19 1 0 -2.446598 -3.681247 -0.468410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519197 0.000000 3 C 2.441211 1.499377 0.000000 4 C 2.436124 2.442992 1.521666 0.000000 5 C 2.360077 2.819387 2.421822 1.511868 0.000000 6 C 1.510529 2.434428 2.807818 2.358810 1.347743 7 H 2.258104 3.240523 3.796992 3.409430 2.183205 8 H 3.510978 3.433833 2.225356 1.094402 2.226095 9 H 3.410259 3.810377 3.225758 2.259951 1.075982 10 H 1.094681 2.226794 3.437643 3.511182 3.329086 11 S 1.837176 2.551256 2.561392 1.832904 2.542064 12 O 2.738908 2.934219 2.952048 2.733464 3.825549 13 O 2.732564 3.843018 3.851413 2.731989 2.966143 14 C 3.734014 2.532857 1.329779 2.531738 3.469352 15 C 2.532913 1.331545 2.532461 3.736937 4.064920 16 H 4.267027 2.842292 2.126216 3.528670 4.345816 17 H 4.554148 3.521422 2.125867 2.820421 3.816977 18 H 3.529229 2.127970 2.840705 4.268715 4.743765 19 H 2.823916 2.127635 3.521655 4.558106 4.710551 6 7 8 9 10 6 C 0.000000 7 H 1.076339 0.000000 8 H 3.332497 4.332007 0.000000 9 H 2.183637 2.677964 2.557781 0.000000 10 H 2.217727 2.545128 4.568614 4.326969 0.000000 11 S 2.540644 3.485686 2.544497 3.486556 2.551227 12 O 3.825083 4.771210 3.207493 4.770726 3.222248 13 O 2.962473 3.657208 3.185773 3.661669 3.182734 14 C 4.026468 4.955661 2.771229 4.032615 4.675471 15 C 3.514961 4.093771 4.667867 5.004279 2.772483 16 H 4.699410 5.540013 3.848783 4.933512 5.067711 17 H 4.653063 5.596435 2.630981 4.153313 5.563301 18 H 4.396141 5.003500 5.055815 5.599156 3.850152 19 H 3.887682 4.254071 5.555443 5.670638 2.628515 11 12 13 14 15 11 S 0.000000 12 O 1.439305 0.000000 13 O 1.440993 2.469497 0.000000 14 C 3.764650 3.870007 5.051005 0.000000 15 C 3.731884 3.801225 5.024952 3.097793 0.000000 16 H 4.560224 4.501866 5.921787 1.081457 2.917585 17 H 4.282522 4.396776 5.430859 1.080822 4.177096 18 H 4.519755 4.415142 5.889443 2.916815 1.081668 19 H 4.233970 4.293778 5.390185 4.177255 1.080950 16 17 18 19 16 H 0.000000 17 H 1.804983 0.000000 18 H 2.370712 3.963387 0.000000 19 H 3.964170 5.255510 1.805249 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143128 -0.244370 1.255415 2 6 0 -1.240399 -0.395221 0.646271 3 6 0 -1.254806 0.346577 -0.656671 4 6 0 0.133819 0.927174 -0.880492 5 6 0 0.372928 1.885193 0.264396 6 6 0 0.381456 1.235144 1.444979 7 1 0 0.539111 1.644410 2.427910 8 1 0 0.328920 1.312104 -1.886215 9 1 0 0.523429 2.934759 0.081371 10 1 0 0.354253 -0.875782 2.124364 11 16 0 1.138966 -0.478942 -0.270527 12 8 0 0.840196 -1.712551 -0.949161 13 8 0 2.523676 -0.127989 -0.081130 14 6 0 -2.289465 0.501734 -1.477474 15 6 0 -2.244595 -1.086403 1.181873 16 1 0 -3.270883 0.091597 -1.282138 17 1 0 -2.241064 1.070736 -2.395118 18 1 0 -3.215222 -1.184929 0.714774 19 1 0 -2.165364 -1.624483 2.116028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5974566 1.0131156 0.9731885 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1353604804 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_products_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999618 0.027629 0.000630 0.000763 Ang= 3.17 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.857263 -0.514821 -0.007653 -0.001276 Ang= -61.98 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) = -0.229838683690E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9993 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 -0.000851141 -0.000500523 0.000907908 2 6 0.001434878 -0.001451029 -0.000280142 3 6 -0.000621763 -0.000108531 0.000096521 4 6 0.000726888 0.000409234 -0.000739658 5 6 0.001021112 0.003798315 0.001186329 6 6 -0.001180818 -0.003376651 -0.001252787 7 1 -0.000206625 -0.000042433 -0.000245098 8 1 -0.000026876 0.000473155 -0.000273214 9 1 -0.000034252 0.000286862 -0.000239843 10 1 0.000295170 -0.000438064 0.000105233 11 16 -0.000218463 -0.000628233 0.000662972 12 8 -0.000214864 0.000040049 -0.000012362 13 8 0.000301982 0.000011215 -0.000000522 14 6 -0.000029594 0.000510128 -0.002000332 15 6 -0.000553539 0.000980212 0.001422357 16 1 0.000258635 -0.000187857 0.000712654 17 1 0.000320647 -0.000128991 0.000945389 18 1 -0.000191016 0.000127741 -0.000224874 19 1 -0.000230363 0.000225399 -0.000770531 ------------------------------------------------------------------- Cartesian Forces: Max 0.003798315 RMS 0.000943757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003698955 RMS 0.000484116 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 8 11 10 13 12 15 16 14 17 ITU= 0 -1 -1 0 -1 0 -1 0 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00438 0.00548 0.00592 0.00742 Eigenvalues --- 0.01002 0.01558 0.01965 0.02540 0.03378 Eigenvalues --- 0.03847 0.04299 0.04448 0.04676 0.04925 Eigenvalues --- 0.06014 0.07045 0.07563 0.08422 0.11597 Eigenvalues --- 0.12229 0.12997 0.13981 0.15435 0.15974 Eigenvalues --- 0.16000 0.16001 0.16015 0.16051 0.17069 Eigenvalues --- 0.18782 0.24918 0.24966 0.27467 0.27863 Eigenvalues --- 0.28682 0.30475 0.30870 0.31250 0.31351 Eigenvalues --- 0.31384 0.31474 0.36832 0.37164 0.37227 Eigenvalues --- 0.37230 0.38965 0.39896 0.57713 0.68985 Eigenvalues --- 0.73682 RFO step: Lambda=-3.01781189D-04 EMin= 2.38953118D-03 Quartic linear search produced a step of 0.00034. Iteration 1 RMS(Cart)= 0.03775513 RMS(Int)= 0.00070155 Iteration 2 RMS(Cart)= 0.00083017 RMS(Int)= 0.00009397 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00009397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87087 0.00045 0.00000 0.00348 0.00352 2.87439 R2 2.85449 0.00064 0.00000 0.00062 0.00062 2.85511 R3 2.06865 0.00026 0.00000 0.00045 0.00045 2.06909 R4 3.47176 0.00040 0.00000 0.00345 0.00346 3.47521 R5 2.83341 0.00044 0.00000 0.00051 0.00055 2.83396 R6 2.51625 -0.00170 0.00000 -0.00361 -0.00362 2.51264 R7 2.87553 0.00020 0.00000 -0.00154 -0.00156 2.87397 R8 2.51292 0.00064 0.00000 -0.00022 -0.00022 2.51270 R9 2.85702 -0.00006 0.00000 -0.00161 -0.00161 2.85540 R10 2.06812 0.00033 0.00000 0.00122 0.00122 2.06934 R11 3.46369 0.00121 0.00000 0.00955 0.00949 3.47318 R12 2.54687 0.00370 0.00000 0.00989 0.00989 2.55676 R13 2.03331 0.00036 0.00000 0.00223 0.00223 2.03554 R14 2.03399 0.00031 0.00000 0.00135 0.00135 2.03533 R15 2.71989 -0.00016 0.00000 -0.00189 -0.00189 2.71801 R16 2.72308 -0.00026 0.00000 -0.00231 -0.00231 2.72077 R17 2.04366 0.00004 0.00000 0.00011 0.00011 2.04376 R18 2.04246 0.00007 0.00000 0.00020 0.00020 2.04266 R19 2.04406 -0.00013 0.00000 -0.00044 -0.00044 2.04361 R20 2.04270 -0.00006 0.00000 0.00008 0.00008 2.04278 A1 1.86635 -0.00010 0.00000 -0.00829 -0.00832 1.85802 A2 2.02267 0.00004 0.00000 -0.00928 -0.00921 2.01345 A3 1.71927 -0.00035 0.00000 0.00235 0.00230 1.72157 A4 2.02073 -0.00002 0.00000 0.00756 0.00748 2.02821 A5 1.71507 0.00023 0.00000 0.00206 0.00211 1.71717 A6 2.07274 0.00017 0.00000 0.00558 0.00553 2.07827 A7 1.88395 0.00026 0.00000 0.00261 0.00237 1.88632 A8 2.18593 -0.00032 0.00000 -0.00281 -0.00284 2.18309 A9 2.21318 0.00006 0.00000 0.00059 0.00056 2.21374 A10 1.88370 0.00027 0.00000 0.00121 0.00100 1.88469 A11 2.21628 -0.00018 0.00000 -0.00109 -0.00100 2.21528 A12 2.18307 -0.00009 0.00000 0.00000 0.00009 2.18317 A13 1.84909 0.00028 0.00000 0.01519 0.01511 1.86420 A14 2.01757 0.00016 0.00000 -0.00022 -0.00013 2.01744 A15 1.73026 -0.00049 0.00000 -0.00977 -0.00981 1.72045 A16 2.03179 -0.00039 0.00000 -0.00727 -0.00729 2.02449 A17 1.71871 0.00018 0.00000 -0.00368 -0.00360 1.71512 A18 2.06904 0.00028 0.00000 0.00620 0.00618 2.07523 A19 1.93768 -0.00032 0.00000 0.00209 0.00201 1.93969 A20 2.10763 0.00017 0.00000 0.00079 0.00075 2.10838 A21 2.23776 0.00016 0.00000 -0.00260 -0.00265 2.23511 A22 1.94066 -0.00036 0.00000 -0.00191 -0.00193 1.93873 A23 2.10615 0.00024 0.00000 0.00307 0.00307 2.10922 A24 2.23633 0.00012 0.00000 -0.00110 -0.00110 2.23523 A25 1.45172 0.00039 0.00000 0.00051 0.00044 1.45216 A26 1.96984 -0.00015 0.00000 0.00072 0.00071 1.97056 A27 1.96125 0.00005 0.00000 0.00120 0.00124 1.96250 A28 1.96792 -0.00012 0.00000 0.00147 0.00148 1.96941 A29 1.96478 -0.00005 0.00000 -0.00202 -0.00200 1.96278 A30 2.06030 -0.00001 0.00000 -0.00126 -0.00127 2.05902 A31 2.15359 0.00001 0.00000 0.00006 -0.00041 2.15318 A32 2.15393 0.00003 0.00000 0.00011 -0.00035 2.15357 A33 1.97539 -0.00001 0.00000 0.00108 0.00061 1.97600 A34 2.15354 -0.00006 0.00000 -0.00033 -0.00048 2.15307 A35 2.15403 -0.00002 0.00000 -0.00024 -0.00039 2.15364 A36 1.97536 0.00009 0.00000 0.00123 0.00108 1.97645 D1 1.03615 0.00024 0.00000 0.02527 0.02524 1.06140 D2 -2.12153 0.00026 0.00000 0.05052 0.05048 -2.07105 D3 -2.96454 0.00015 0.00000 0.02060 0.02066 -2.94388 D4 0.16096 0.00017 0.00000 0.04586 0.04589 0.20685 D5 -0.73345 0.00013 0.00000 0.02403 0.02401 -0.70944 D6 2.39206 0.00015 0.00000 0.04929 0.04924 2.44130 D7 -1.08762 0.00001 0.00000 -0.00843 -0.00834 -1.09596 D8 2.06286 0.00011 0.00000 -0.01558 -0.01554 2.04732 D9 2.91199 0.00007 0.00000 0.00566 0.00574 2.91773 D10 -0.22071 0.00016 0.00000 -0.00149 -0.00146 -0.22217 D11 0.68503 -0.00030 0.00000 -0.00696 -0.00693 0.67809 D12 -2.44767 -0.00020 0.00000 -0.01411 -0.01414 -2.46181 D13 0.98964 -0.00012 0.00000 -0.00666 -0.00669 0.98296 D14 -0.96263 -0.00015 0.00000 -0.00850 -0.00851 -0.97114 D15 2.93819 -0.00002 0.00000 -0.00861 -0.00864 2.92956 D16 -0.90617 0.00001 0.00000 0.00098 0.00099 -0.90518 D17 -2.85845 -0.00002 0.00000 -0.00086 -0.00083 -2.85928 D18 1.04238 0.00011 0.00000 -0.00097 -0.00096 1.04142 D19 -3.09698 -0.00024 0.00000 -0.01345 -0.01347 -3.11045 D20 1.23393 -0.00027 0.00000 -0.01529 -0.01529 1.21864 D21 -1.14843 -0.00014 0.00000 -0.01540 -0.01542 -1.16385 D22 0.02839 -0.00015 0.00000 -0.03456 -0.03459 -0.00620 D23 -3.09594 -0.00034 -0.00001 -0.04200 -0.04202 -3.13796 D24 -3.09679 -0.00017 -0.00001 -0.06028 -0.06035 3.12605 D25 0.06206 -0.00036 -0.00001 -0.06772 -0.06778 -0.00572 D26 -3.12677 -0.00025 0.00000 -0.07793 -0.07791 3.07850 D27 -0.01063 0.00069 -0.00001 -0.04345 -0.04344 -0.05406 D28 -0.00430 -0.00023 0.00001 -0.04791 -0.04793 -0.05223 D29 3.11185 0.00072 0.00000 -0.01343 -0.01346 3.09839 D30 -1.08068 -0.00020 0.00000 0.03047 0.03051 -1.05017 D31 2.92430 -0.00002 0.00000 0.02725 0.02722 2.95153 D32 0.69270 -0.00010 0.00000 0.02678 0.02673 0.71943 D33 2.04407 -0.00001 0.00001 0.03772 0.03775 2.08182 D34 -0.23413 0.00016 0.00001 0.03449 0.03447 -0.19966 D35 -2.46574 0.00008 0.00001 0.03402 0.03397 -2.43177 D36 0.00040 -0.00055 0.00001 0.00211 0.00212 0.00252 D37 3.11486 0.00097 0.00000 0.06298 0.06297 -3.10536 D38 -3.12113 -0.00078 0.00001 -0.00654 -0.00652 -3.12765 D39 -0.00667 0.00074 0.00000 0.05433 0.05433 0.04766 D40 1.10184 -0.00036 0.00000 -0.01579 -0.01591 1.08593 D41 -2.05462 -0.00013 0.00000 0.00281 0.00276 -2.05187 D42 -2.91132 -0.00021 0.00000 -0.00833 -0.00842 -2.91974 D43 0.21540 0.00001 0.00000 0.01026 0.01024 0.22565 D44 -0.68006 0.00005 0.00000 -0.00747 -0.00749 -0.68755 D45 2.44667 0.00027 0.00000 0.01113 0.01118 2.45785 D46 -0.97608 0.00002 0.00000 -0.01057 -0.01050 -0.98658 D47 0.97820 0.00001 0.00000 -0.00952 -0.00948 0.96872 D48 -2.92093 -0.00018 0.00000 -0.01200 -0.01195 -2.93288 D49 0.90495 0.00025 0.00000 0.00231 0.00233 0.90728 D50 2.85923 0.00024 0.00000 0.00336 0.00334 2.86257 D51 -1.03990 0.00004 0.00000 0.00087 0.00087 -1.03903 D52 3.11060 0.00004 0.00000 -0.00626 -0.00624 3.10436 D53 -1.21830 0.00003 0.00000 -0.00521 -0.00523 -1.22353 D54 1.16575 -0.00016 0.00000 -0.00770 -0.00769 1.15806 D55 -0.00475 0.00029 0.00000 0.01075 0.01075 0.00601 D56 3.12712 0.00019 0.00000 0.01860 0.01863 -3.13743 D57 -3.13008 0.00005 0.00000 -0.00962 -0.00965 -3.13973 D58 0.00179 -0.00006 0.00000 -0.00178 -0.00177 0.00002 Item Value Threshold Converged? Maximum Force 0.003699 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.218071 0.001800 NO RMS Displacement 0.037773 0.001200 NO Predicted change in Energy=-1.585857D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.090936 -1.544339 0.376671 2 6 0 -2.626569 -1.604731 -0.030280 3 6 0 -2.046610 -0.229199 0.113108 4 6 0 -3.149584 0.696869 0.601782 5 6 0 -4.240461 0.666771 -0.443323 6 6 0 -4.759104 -0.576258 -0.571519 7 1 0 -5.541938 -0.904111 -1.234635 8 1 0 -2.823565 1.690454 0.926783 9 1 0 -4.514261 1.559259 -0.980699 10 1 0 -4.582844 -2.514279 0.503511 11 16 0 -3.928196 -0.428085 1.829059 12 8 0 -2.995528 -0.916723 2.808899 13 8 0 -5.200968 0.059903 2.292582 14 6 0 -0.796379 0.141668 -0.146483 15 6 0 -1.994076 -2.696924 -0.448596 16 1 0 -0.036344 -0.538958 -0.505322 17 1 0 -0.429636 1.146605 0.008444 18 1 0 -0.966278 -2.696891 -0.784942 19 1 0 -2.457830 -3.672316 -0.494272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521062 0.000000 3 C 2.445062 1.499667 0.000000 4 C 2.441277 2.443442 1.520840 0.000000 5 C 2.362997 2.816909 2.434207 1.511014 0.000000 6 C 1.510858 2.428662 2.819005 2.363904 1.352977 7 H 2.260886 3.231210 3.806473 3.414517 2.188079 8 H 3.517490 3.437008 2.225038 1.095046 2.220971 9 H 3.413792 3.804932 3.237946 2.260598 1.077160 10 H 1.094918 2.222436 3.436057 3.517863 3.336585 11 S 1.839004 2.556535 2.554293 1.837925 2.541641 12 O 2.740357 2.944559 2.939460 2.738390 3.825476 13 O 2.734315 3.846326 3.844953 2.733625 2.962438 14 C 3.737702 2.532391 1.329664 2.530953 3.496505 15 C 2.531075 1.329632 2.531391 3.735816 4.044839 16 H 4.269476 2.840916 2.125930 3.527777 4.374041 17 H 4.558716 3.521061 2.125652 2.820005 3.867393 18 H 3.527210 2.125768 2.839562 4.267017 4.706506 19 H 2.820260 2.125716 3.520379 4.557372 4.691274 6 7 8 9 10 6 C 0.000000 7 H 1.077052 0.000000 8 H 3.336046 4.335095 0.000000 9 H 2.188107 2.681193 2.552284 0.000000 10 H 2.223214 2.556102 4.577553 4.336046 0.000000 11 S 2.544629 3.495281 2.553922 3.491096 2.556920 12 O 3.827969 4.778550 3.220140 4.774735 3.222820 13 O 2.966988 3.672444 3.190007 3.665242 3.195194 14 C 4.049600 4.979765 2.767693 4.065480 4.670531 15 C 3.486791 4.052081 4.672131 4.974893 2.764341 16 H 4.723371 5.565681 3.845752 4.967921 5.058685 17 H 4.695627 5.646798 2.621072 4.222896 5.558444 18 H 4.350650 4.934871 5.062441 5.544485 3.843567 19 H 3.858420 4.209848 5.559898 5.642242 2.617691 11 12 13 14 15 11 S 0.000000 12 O 1.438306 0.000000 13 O 1.439768 2.466647 0.000000 14 C 3.746420 3.832849 5.035487 0.000000 15 C 3.751821 3.844905 5.039673 3.095699 0.000000 16 H 4.539619 4.459096 5.904256 1.081513 2.914233 17 H 4.246671 4.322462 5.400353 1.080927 4.174815 18 H 4.555594 4.494724 5.916389 2.914431 1.081433 19 H 4.252632 4.335130 5.405628 4.174668 1.080992 16 17 18 19 16 H 0.000000 17 H 1.805480 0.000000 18 H 2.366356 3.961049 0.000000 19 H 3.960007 5.252457 1.805733 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135935 0.594279 1.136586 2 6 0 -1.248130 0.102246 0.741750 3 6 0 -1.245201 -0.159695 -0.734862 4 6 0 0.138631 0.176475 -1.268672 5 6 0 0.379314 1.637881 -0.969457 6 6 0 0.373230 1.870416 0.363373 7 1 0 0.513043 2.808044 0.874593 8 1 0 0.339256 -0.142284 -2.296907 9 1 0 0.525142 2.347392 -1.766704 10 1 0 0.328394 0.638536 2.213547 11 16 0 1.140181 -0.541014 0.095174 12 8 0 0.845093 -1.928249 0.334397 13 8 0 2.523241 -0.146553 0.028246 14 6 0 -2.262858 -0.596679 -1.470679 15 6 0 -2.271771 -0.050550 1.576454 16 1 0 -3.240503 -0.815756 -1.063389 17 1 0 -2.187896 -0.797350 -2.530166 18 1 0 -3.260747 -0.348809 1.256351 19 1 0 -2.201153 0.118624 2.641789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5959743 1.0115679 0.9737167 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.0470943121 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_products_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.941775 0.336216 0.004202 0.000110 Ang= 39.30 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) = -0.229004519527E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9993 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 0.000883841 0.000430415 0.001446457 2 6 -0.000476678 0.001312805 -0.000611640 3 6 -0.001947006 0.000199721 -0.002165803 4 6 -0.000692186 -0.000462415 0.001239887 5 6 0.000446073 -0.002315488 -0.001215749 6 6 0.001307318 0.001794104 0.000138515 7 1 -0.000016789 0.000262528 0.000579961 8 1 -0.000060611 -0.000077389 0.000171008 9 1 -0.000232785 -0.000317759 0.000505470 10 1 -0.000387169 0.000299558 0.000331561 11 16 -0.000318627 -0.000126252 -0.001203142 12 8 0.000576961 -0.000366857 0.000330873 13 8 -0.000717910 0.000267236 0.000212117 14 6 0.001297437 -0.000282362 0.001834782 15 6 0.000101893 -0.000661130 -0.001084091 16 1 0.000065894 0.000027692 -0.000055371 17 1 -0.000226138 0.000315660 -0.001167256 18 1 0.000559255 -0.000398297 0.001492884 19 1 -0.000162773 0.000098233 -0.000780463 ------------------------------------------------------------------- Cartesian Forces: Max 0.002315488 RMS 0.000875778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002323448 RMS 0.000437152 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 8 11 10 13 12 15 16 14 17 18 DE= 8.34D-05 DEPred=-1.59D-04 R=-5.26D-01 Trust test=-5.26D-01 RLast= 2.18D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00367 0.00496 0.00560 0.00720 0.00896 Eigenvalues --- 0.01533 0.01756 0.02000 0.02548 0.03379 Eigenvalues --- 0.04041 0.04427 0.04503 0.04677 0.04940 Eigenvalues --- 0.06019 0.07302 0.07566 0.08429 0.11608 Eigenvalues --- 0.12204 0.12967 0.13734 0.15432 0.15973 Eigenvalues --- 0.15999 0.16004 0.16031 0.16052 0.17047 Eigenvalues --- 0.18790 0.24900 0.24971 0.27329 0.27885 Eigenvalues --- 0.28649 0.30468 0.30813 0.31261 0.31346 Eigenvalues --- 0.31382 0.31473 0.36857 0.37164 0.37227 Eigenvalues --- 0.37230 0.39193 0.39994 0.59614 0.69089 Eigenvalues --- 0.72314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-7.60255550D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.39162 0.60838 Iteration 1 RMS(Cart)= 0.01712368 RMS(Int)= 0.00049051 Iteration 2 RMS(Cart)= 0.00050286 RMS(Int)= 0.00004646 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00004646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87439 -0.00003 -0.00214 0.00246 0.00028 2.87467 R2 2.85511 -0.00048 -0.00038 0.00003 -0.00035 2.85476 R3 2.06909 -0.00005 -0.00027 0.00055 0.00028 2.06937 R4 3.47521 -0.00089 -0.00210 -0.00205 -0.00416 3.47106 R5 2.83396 -0.00043 -0.00033 0.00034 -0.00002 2.83394 R6 2.51264 0.00114 0.00220 -0.00155 0.00065 2.51329 R7 2.87397 -0.00021 0.00095 -0.00117 -0.00021 2.87376 R8 2.51270 0.00097 0.00013 0.00163 0.00177 2.51447 R9 2.85540 -0.00050 0.00098 -0.00151 -0.00052 2.85488 R10 2.06934 -0.00004 -0.00074 0.00093 0.00019 2.06952 R11 3.47318 -0.00050 -0.00577 0.00398 -0.00176 3.47142 R12 2.55676 -0.00232 -0.00602 0.00303 -0.00298 2.55378 R13 2.03554 -0.00046 -0.00135 0.00025 -0.00111 2.03443 R14 2.03533 -0.00042 -0.00082 -0.00006 -0.00088 2.03445 R15 2.71801 0.00072 0.00115 -0.00059 0.00056 2.71856 R16 2.72077 0.00079 0.00141 -0.00058 0.00083 2.72160 R17 2.04376 0.00005 -0.00006 0.00022 0.00015 2.04392 R18 2.04266 0.00005 -0.00012 0.00031 0.00019 2.04285 R19 2.04361 0.00007 0.00027 -0.00016 0.00011 2.04373 R20 2.04278 0.00001 -0.00005 0.00007 0.00002 2.04280 A1 1.85802 -0.00037 0.00506 -0.00646 -0.00138 1.85665 A2 2.01345 0.00014 0.00561 -0.00198 0.00360 2.01705 A3 1.72157 0.00057 -0.00140 0.00413 0.00276 1.72433 A4 2.02821 0.00018 -0.00455 0.00410 -0.00040 2.02781 A5 1.71717 -0.00005 -0.00128 0.00071 -0.00060 1.71658 A6 2.07827 -0.00046 -0.00337 -0.00077 -0.00411 2.07416 A7 1.88632 -0.00034 -0.00144 0.00041 -0.00089 1.88542 A8 2.18309 0.00014 0.00173 -0.00138 0.00037 2.18346 A9 2.21374 0.00020 -0.00034 0.00087 0.00055 2.21428 A10 1.88469 -0.00007 -0.00061 0.00013 -0.00036 1.88434 A11 2.21528 -0.00002 0.00061 -0.00052 0.00002 2.21530 A12 2.18317 0.00008 -0.00006 0.00035 0.00023 2.18340 A13 1.86420 -0.00048 -0.00919 0.00709 -0.00205 1.86215 A14 2.01744 0.00000 0.00008 0.00111 0.00113 2.01858 A15 1.72045 0.00042 0.00597 -0.00580 0.00019 1.72064 A16 2.02449 0.00025 0.00444 -0.00370 0.00075 2.02524 A17 1.71512 0.00000 0.00219 -0.00083 0.00131 1.71643 A18 2.07523 -0.00021 -0.00376 0.00222 -0.00154 2.07369 A19 1.93969 0.00014 -0.00122 0.00123 0.00005 1.93974 A20 2.10838 0.00000 -0.00045 0.00021 -0.00027 2.10811 A21 2.23511 -0.00014 0.00161 -0.00142 0.00017 2.23528 A22 1.93873 0.00026 0.00118 -0.00124 -0.00006 1.93867 A23 2.10922 -0.00010 -0.00187 0.00175 -0.00016 2.10906 A24 2.23523 -0.00017 0.00067 -0.00052 0.00012 2.23535 A25 1.45216 -0.00026 -0.00027 0.00045 0.00022 1.45238 A26 1.97056 -0.00004 -0.00043 -0.00044 -0.00087 1.96969 A27 1.96250 0.00006 -0.00076 0.00074 -0.00004 1.96245 A28 1.96941 0.00010 -0.00090 0.00042 -0.00049 1.96892 A29 1.96278 0.00001 0.00122 -0.00152 -0.00031 1.96247 A30 2.05902 0.00005 0.00077 0.00033 0.00112 2.06014 A31 2.15318 0.00004 0.00025 0.00014 0.00059 2.15377 A32 2.15357 0.00009 0.00022 0.00037 0.00079 2.15437 A33 1.97600 -0.00010 -0.00037 -0.00083 -0.00099 1.97501 A34 2.15307 0.00008 0.00029 0.00009 0.00044 2.15350 A35 2.15364 0.00006 0.00024 0.00036 0.00066 2.15430 A36 1.97645 -0.00013 -0.00066 -0.00048 -0.00108 1.97537 D1 1.06140 0.00005 -0.01536 0.01978 0.00444 1.06584 D2 -2.07105 -0.00012 -0.03071 0.03158 0.00090 -2.07015 D3 -2.94388 0.00008 -0.01257 0.01814 0.00554 -2.93834 D4 0.20685 -0.00009 -0.02792 0.02994 0.00200 0.20886 D5 -0.70944 -0.00001 -0.01461 0.01905 0.00446 -0.70498 D6 2.44130 -0.00018 -0.02996 0.03084 0.00092 2.44222 D7 -1.09596 -0.00026 0.00507 -0.00211 0.00291 -1.09305 D8 2.04732 -0.00004 0.00945 0.00588 0.01531 2.06264 D9 2.91773 -0.00027 -0.00350 0.00307 -0.00047 2.91726 D10 -0.22217 -0.00004 0.00089 0.01107 0.01193 -0.21024 D11 0.67809 0.00025 0.00422 0.00115 0.00535 0.68345 D12 -2.46181 0.00047 0.00860 0.00914 0.01776 -2.44405 D13 0.98296 -0.00012 0.00407 -0.00606 -0.00198 0.98097 D14 -0.97114 -0.00012 0.00518 -0.00669 -0.00151 -0.97265 D15 2.92956 -0.00022 0.00525 -0.00750 -0.00224 2.92732 D16 -0.90518 0.00015 -0.00060 -0.00039 -0.00100 -0.90618 D17 -2.85928 0.00016 0.00050 -0.00102 -0.00053 -2.85980 D18 1.04142 0.00006 0.00058 -0.00183 -0.00125 1.04016 D19 -3.11045 0.00023 0.00819 -0.00579 0.00241 -3.10804 D20 1.21864 0.00023 0.00930 -0.00641 0.00288 1.22153 D21 -1.16385 0.00014 0.00938 -0.00723 0.00216 -1.16169 D22 -0.00620 0.00001 0.02104 -0.02641 -0.00535 -0.01155 D23 -3.13796 -0.00018 0.02557 -0.02256 0.00301 -3.13495 D24 3.12605 0.00018 0.03672 -0.03849 -0.00174 3.12431 D25 -0.00572 0.00000 0.04124 -0.03464 0.00663 0.00091 D26 3.07850 0.00150 0.04740 0.02610 0.07349 -3.13119 D27 -0.05406 0.00078 0.02643 0.03145 0.05786 0.00380 D28 -0.05223 0.00130 0.02916 0.04012 0.06929 0.01707 D29 3.09839 0.00058 0.00819 0.04547 0.05367 -3.13113 D30 -1.05017 -0.00015 -0.01856 0.02049 0.00191 -1.04826 D31 2.95153 -0.00007 -0.01656 0.01834 0.00180 2.95332 D32 0.71943 -0.00011 -0.01626 0.01916 0.00294 0.72236 D33 2.08182 0.00002 -0.02297 0.01672 -0.00626 2.07556 D34 -0.19966 0.00011 -0.02097 0.01458 -0.00638 -0.20604 D35 -2.43177 0.00007 -0.02067 0.01540 -0.00524 -2.43700 D36 0.00252 0.00014 -0.00129 -0.02647 -0.02776 -0.02523 D37 -3.10536 -0.00094 -0.03831 -0.01364 -0.05194 3.12589 D38 -3.12765 -0.00007 0.00397 -0.02199 -0.01803 3.13751 D39 0.04766 -0.00115 -0.03305 -0.00916 -0.04221 0.00544 D40 1.08593 0.00051 0.00968 -0.00335 0.00640 1.09233 D41 -2.05187 0.00006 -0.00168 -0.00683 -0.00847 -2.06034 D42 -2.91974 0.00028 0.00512 0.00155 0.00672 -2.91302 D43 0.22565 -0.00017 -0.00623 -0.00193 -0.00815 0.21750 D44 -0.68755 0.00016 0.00456 0.00162 0.00619 -0.68136 D45 2.45785 -0.00030 -0.00680 -0.00186 -0.00868 2.44916 D46 -0.98658 0.00020 0.00639 -0.00658 -0.00023 -0.98681 D47 0.96872 0.00006 0.00577 -0.00685 -0.00110 0.96761 D48 -2.93288 0.00024 0.00727 -0.00750 -0.00026 -2.93315 D49 0.90728 -0.00020 -0.00141 -0.00062 -0.00204 0.90524 D50 2.86257 -0.00035 -0.00203 -0.00089 -0.00291 2.85966 D51 -1.03903 -0.00016 -0.00053 -0.00154 -0.00207 -1.04110 D52 3.10436 0.00000 0.00380 -0.00472 -0.00094 3.10342 D53 -1.22353 -0.00015 0.00318 -0.00500 -0.00181 -1.22534 D54 1.15806 0.00004 0.00468 -0.00565 -0.00097 1.15709 D55 0.00601 -0.00021 -0.00654 -0.00076 -0.00730 -0.00129 D56 -3.13743 -0.00045 -0.01134 -0.00948 -0.02083 3.12492 D57 -3.13973 0.00029 0.00587 0.00304 0.00893 -3.13080 D58 0.00002 0.00005 0.00108 -0.00568 -0.00461 -0.00459 Item Value Threshold Converged? Maximum Force 0.002323 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.106005 0.001800 NO RMS Displacement 0.017119 0.001200 NO Predicted change in Energy=-2.133385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.089413 -1.544247 0.377812 2 6 0 -2.625728 -1.604706 -0.032137 3 6 0 -2.045015 -0.230054 0.116418 4 6 0 -3.149013 0.695351 0.603685 5 6 0 -4.235754 0.664347 -0.445298 6 6 0 -4.757570 -0.575999 -0.569920 7 1 0 -5.550574 -0.900262 -1.221868 8 1 0 -2.824885 1.688947 0.930868 9 1 0 -4.513465 1.557968 -0.977585 10 1 0 -4.584216 -2.512476 0.507708 11 16 0 -3.928909 -0.429515 1.828834 12 8 0 -2.996677 -0.919028 2.809087 13 8 0 -5.202731 0.058729 2.290568 14 6 0 -0.795037 0.142465 -0.146787 15 6 0 -1.993785 -2.696743 -0.452772 16 1 0 -0.029674 -0.540791 -0.489168 17 1 0 -0.439090 1.156745 -0.032079 18 1 0 -0.948208 -2.710146 -0.728846 19 1 0 -2.471362 -3.661867 -0.547752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521212 0.000000 3 C 2.444380 1.499654 0.000000 4 C 2.439502 2.443022 1.520729 0.000000 5 C 2.361528 2.812737 2.432040 1.510739 0.000000 6 C 1.510674 2.427385 2.819342 2.362443 1.351400 7 H 2.260240 3.235185 3.811710 3.412641 2.186278 8 H 3.515458 3.437323 2.225779 1.095144 2.221303 9 H 3.411842 3.802621 3.238381 2.259701 1.076574 10 H 1.095066 2.225118 3.436582 3.515561 3.334944 11 S 1.836805 2.557844 2.553666 1.836995 2.542118 12 O 2.737894 2.946236 2.937824 2.737375 3.825364 13 O 2.732699 3.847455 3.844671 2.732877 2.964250 14 C 3.738062 2.533215 1.330598 2.531816 3.492850 15 C 2.531753 1.329975 2.532026 3.735901 4.040225 16 H 4.270838 2.842585 2.127179 3.528832 4.375545 17 H 4.559411 3.522357 2.127030 2.821483 3.850697 18 H 3.528622 2.126376 2.840478 4.268090 4.719700 19 H 2.821182 2.126406 3.521396 4.557452 4.673297 6 7 8 9 10 6 C 0.000000 7 H 1.076586 0.000000 8 H 3.334309 4.332165 0.000000 9 H 2.186229 2.679210 2.551597 0.000000 10 H 2.222898 2.554313 4.574523 4.333545 0.000000 11 S 2.542077 3.486858 2.552076 3.488235 2.552161 12 O 3.825715 4.771932 3.218501 4.772320 3.218027 13 O 2.963687 3.657576 3.187560 3.661097 3.189395 14 C 4.049308 4.985801 2.770059 4.064551 4.672788 15 C 3.485654 4.058276 4.673271 4.972604 2.768900 16 H 4.728717 5.580897 3.847264 4.974708 5.062129 17 H 4.684116 5.636856 2.627266 4.201844 5.562070 18 H 4.369333 4.969962 5.062468 5.566841 3.845606 19 H 3.840549 4.190757 5.562599 5.621532 2.626642 11 12 13 14 15 11 S 0.000000 12 O 1.438602 0.000000 13 O 1.440209 2.468105 0.000000 14 C 3.748519 3.835515 5.037407 0.000000 15 C 3.753765 3.847829 5.041416 3.097051 0.000000 16 H 4.537571 4.452489 5.903124 1.081594 2.916708 17 H 4.261227 4.349978 5.412264 1.081027 4.176533 18 H 4.541760 4.463329 5.906310 2.915415 1.081493 19 H 4.268571 4.366634 5.418419 4.176575 1.081002 16 17 18 19 16 H 0.000000 17 H 1.805043 0.000000 18 H 2.367964 3.962011 0.000000 19 H 3.963129 5.255004 1.805150 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137647 0.593302 1.134986 2 6 0 -1.248319 0.104493 0.742240 3 6 0 -1.245149 -0.163180 -0.733330 4 6 0 0.138016 0.173631 -1.268147 5 6 0 0.374076 1.635870 -0.970713 6 6 0 0.374915 1.868465 0.360519 7 1 0 0.531008 2.803348 0.871074 8 1 0 0.339979 -0.146622 -2.295760 9 1 0 0.525528 2.342953 -1.768277 10 1 0 0.335862 0.637504 2.211056 11 16 0 1.140662 -0.540968 0.095158 12 8 0 0.845549 -1.928116 0.336620 13 8 0 2.523688 -0.145116 0.026298 14 6 0 -2.265311 -0.596847 -1.469327 15 6 0 -2.271891 -0.045052 1.578164 16 1 0 -3.238017 -0.832002 -1.058973 17 1 0 -2.203786 -0.758044 -2.536497 18 1 0 -3.244381 -0.404114 1.270001 19 1 0 -2.214586 0.174236 2.635138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5972462 1.0111462 0.9736910 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.0711680081 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_products_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000597 -0.000444 0.000099 Ang= 0.09 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) = -0.230794194337E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9993 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 0.000310159 0.000046452 -0.000250648 2 6 0.000057760 0.000331433 0.000775535 3 6 -0.000222968 0.000379680 -0.001602999 4 6 0.000059141 -0.000118463 0.000516170 5 6 -0.000029386 -0.000334023 -0.000200012 6 6 -0.000104933 0.000474670 0.000146192 7 1 0.000155551 0.000009081 -0.000072924 8 1 0.000022001 -0.000100356 0.000041906 9 1 -0.000028029 -0.000060942 0.000011313 10 1 -0.000062262 0.000127864 0.000057319 11 16 0.000059365 0.000036722 -0.000453843 12 8 0.000262352 -0.000200052 0.000300770 13 8 -0.000387933 0.000100670 0.000181234 14 6 -0.000164870 -0.000235138 0.000549028 15 6 0.000204831 -0.000437017 0.000031492 16 1 -0.000109977 0.000019787 -0.000130509 17 1 -0.000044875 -0.000075411 0.000147951 18 1 -0.000018010 0.000038090 -0.000200122 19 1 0.000042084 -0.000003049 0.000152147 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602999 RMS 0.000317633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000493806 RMS 0.000131077 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 8 11 10 13 12 15 16 14 17 18 19 DE= -1.79D-04 DEPred=-2.13D-04 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 8.4090D-02 4.6568D-01 Trust test= 8.39D-01 RLast= 1.55D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 -1 0 -1 0 -1 0 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00358 0.00534 0.00654 0.00810 0.01267 Eigenvalues --- 0.01670 0.01821 0.01986 0.02542 0.03376 Eigenvalues --- 0.04052 0.04432 0.04514 0.04677 0.04921 Eigenvalues --- 0.06029 0.07320 0.07562 0.08347 0.11605 Eigenvalues --- 0.12112 0.12907 0.13600 0.15387 0.15978 Eigenvalues --- 0.15998 0.16002 0.16025 0.16047 0.17055 Eigenvalues --- 0.18760 0.24828 0.24961 0.27169 0.27901 Eigenvalues --- 0.28600 0.30476 0.30737 0.31260 0.31350 Eigenvalues --- 0.31382 0.31473 0.36908 0.37163 0.37228 Eigenvalues --- 0.37231 0.39483 0.40237 0.59633 0.68587 Eigenvalues --- 0.69149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-7.42700921D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.67980 0.12808 0.19212 Iteration 1 RMS(Cart)= 0.00585443 RMS(Int)= 0.00003350 Iteration 2 RMS(Cart)= 0.00003974 RMS(Int)= 0.00002020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87467 -0.00009 -0.00077 0.00041 -0.00038 2.87430 R2 2.85476 0.00009 -0.00001 0.00049 0.00047 2.85523 R3 2.06937 -0.00008 -0.00018 0.00009 -0.00008 2.06929 R4 3.47106 -0.00010 0.00067 -0.00218 -0.00151 3.46954 R5 2.83394 -0.00024 -0.00010 -0.00047 -0.00056 2.83338 R6 2.51329 0.00044 0.00049 0.00026 0.00075 2.51404 R7 2.87376 -0.00009 0.00037 -0.00017 0.00022 2.87398 R8 2.51447 -0.00049 -0.00052 -0.00025 -0.00077 2.51369 R9 2.85488 0.00005 0.00048 -0.00095 -0.00048 2.85441 R10 2.06952 -0.00007 -0.00029 0.00017 -0.00012 2.06940 R11 3.47142 -0.00007 -0.00126 0.00089 -0.00037 3.47105 R12 2.55378 -0.00040 -0.00095 -0.00031 -0.00126 2.55251 R13 2.03443 -0.00005 -0.00007 -0.00021 -0.00028 2.03415 R14 2.03445 -0.00007 0.00002 -0.00026 -0.00024 2.03421 R15 2.71856 0.00044 0.00018 0.00048 0.00066 2.71923 R16 2.72160 0.00044 0.00018 0.00050 0.00068 2.72228 R17 2.04392 -0.00005 -0.00007 -0.00003 -0.00009 2.04382 R18 2.04285 -0.00007 -0.00010 -0.00002 -0.00012 2.04272 R19 2.04373 0.00003 0.00005 0.00000 0.00005 2.04378 R20 2.04280 -0.00003 -0.00002 -0.00005 -0.00008 2.04272 A1 1.85665 0.00000 0.00204 -0.00054 0.00150 1.85815 A2 2.01705 0.00001 0.00062 0.00038 0.00099 2.01804 A3 1.72433 0.00007 -0.00133 -0.00021 -0.00154 1.72279 A4 2.02781 0.00002 -0.00131 0.00071 -0.00059 2.02722 A5 1.71658 0.00004 -0.00021 0.00081 0.00059 1.71717 A6 2.07416 -0.00012 0.00025 -0.00123 -0.00097 2.07318 A7 1.88542 -0.00007 -0.00017 -0.00052 -0.00064 1.88479 A8 2.18346 -0.00001 0.00043 -0.00011 0.00031 2.18378 A9 2.21428 0.00008 -0.00028 0.00061 0.00033 2.21461 A10 1.88434 0.00005 -0.00008 0.00054 0.00045 1.88479 A11 2.21530 -0.00008 0.00019 -0.00034 -0.00029 2.21501 A12 2.18340 0.00003 -0.00009 0.00019 -0.00003 2.18337 A13 1.86215 -0.00015 -0.00225 -0.00084 -0.00307 1.85908 A14 2.01858 0.00001 -0.00034 0.00047 0.00011 2.01869 A15 1.72064 0.00009 0.00182 0.00062 0.00246 1.72309 A16 2.02524 0.00005 0.00116 -0.00033 0.00083 2.02608 A17 1.71643 0.00005 0.00027 -0.00037 -0.00011 1.71632 A18 2.07369 -0.00006 -0.00070 0.00038 -0.00032 2.07337 A19 1.93974 0.00000 -0.00040 -0.00026 -0.00065 1.93909 A20 2.10811 0.00005 -0.00006 0.00063 0.00058 2.10869 A21 2.23528 -0.00005 0.00046 -0.00037 0.00009 2.23537 A22 1.93867 0.00000 0.00039 0.00028 0.00066 1.93934 A23 2.10906 0.00003 -0.00054 0.00036 -0.00017 2.10889 A24 2.23535 -0.00002 0.00017 -0.00068 -0.00050 2.23485 A25 1.45238 -0.00010 -0.00016 0.00016 0.00001 1.45239 A26 1.96969 -0.00004 0.00014 -0.00054 -0.00039 1.96930 A27 1.96245 0.00006 -0.00022 0.00039 0.00016 1.96261 A28 1.96892 0.00007 -0.00013 0.00031 0.00018 1.96910 A29 1.96247 0.00004 0.00049 -0.00013 0.00036 1.96282 A30 2.06014 -0.00004 -0.00011 -0.00011 -0.00022 2.05992 A31 2.15377 -0.00003 -0.00011 -0.00003 -0.00011 2.15367 A32 2.15437 -0.00005 -0.00019 0.00001 -0.00014 2.15423 A33 1.97501 0.00008 0.00020 0.00003 0.00027 1.97528 A34 2.15350 0.00002 -0.00005 0.00005 0.00001 2.15351 A35 2.15430 -0.00002 -0.00013 0.00010 -0.00002 2.15427 A36 1.97537 0.00000 0.00014 -0.00014 0.00001 1.97538 D1 1.06584 -0.00012 -0.00627 -0.00288 -0.00915 1.05669 D2 -2.07015 -0.00007 -0.00999 0.00011 -0.00987 -2.08002 D3 -2.93834 -0.00009 -0.00574 -0.00208 -0.00782 -2.94617 D4 0.20886 -0.00004 -0.00946 0.00091 -0.00855 0.20031 D5 -0.70498 -0.00019 -0.00604 -0.00355 -0.00959 -0.71457 D6 2.44222 -0.00014 -0.00976 -0.00056 -0.01031 2.43190 D7 -1.09305 -0.00004 0.00067 -0.00271 -0.00205 -1.09510 D8 2.06264 -0.00009 -0.00192 0.00027 -0.00165 2.06099 D9 2.91726 -0.00007 -0.00095 -0.00333 -0.00429 2.91297 D10 -0.21024 -0.00011 -0.00354 -0.00034 -0.00388 -0.21412 D11 0.68345 0.00004 -0.00038 -0.00279 -0.00317 0.68028 D12 -2.44405 0.00000 -0.00297 0.00020 -0.00277 -2.44682 D13 0.98097 0.00004 0.00192 0.00092 0.00284 0.98382 D14 -0.97265 0.00000 0.00212 0.00055 0.00266 -0.96998 D15 2.92732 0.00004 0.00237 0.00086 0.00324 2.93056 D16 -0.90618 0.00001 0.00013 0.00135 0.00148 -0.90470 D17 -2.85980 -0.00002 0.00033 0.00098 0.00130 -2.85850 D18 1.04016 0.00002 0.00059 0.00129 0.00188 1.04204 D19 -3.10804 0.00002 0.00182 0.00052 0.00233 -3.10570 D20 1.22153 -0.00001 0.00201 0.00014 0.00216 1.22368 D21 -1.16169 0.00003 0.00227 0.00046 0.00273 -1.15896 D22 -0.01155 0.00022 0.00836 0.00443 0.01279 0.00124 D23 -3.13495 -0.00009 0.00711 -0.01848 -0.01137 3.13686 D24 3.12431 0.00017 0.01215 0.00137 0.01353 3.13784 D25 0.00091 -0.00014 0.01090 -0.02154 -0.01063 -0.00972 D26 -3.13119 -0.00020 -0.00856 0.00024 -0.00832 -3.13952 D27 0.00380 -0.00016 -0.01018 0.00170 -0.00849 -0.00469 D28 0.01707 -0.00014 -0.01298 0.00379 -0.00918 0.00788 D29 -3.13113 -0.00010 -0.01460 0.00525 -0.00935 -3.14048 D30 -1.04826 -0.00022 -0.00647 -0.00362 -0.01010 -1.05836 D31 2.95332 -0.00017 -0.00581 -0.00280 -0.00860 2.94472 D32 0.72236 -0.00017 -0.00607 -0.00398 -0.01006 0.71231 D33 2.07556 0.00008 -0.00525 0.01876 0.01351 2.08907 D34 -0.20604 0.00014 -0.00458 0.01958 0.01500 -0.19104 D35 -2.43700 0.00014 -0.00485 0.01839 0.01355 -2.42345 D36 -0.02523 0.00031 0.00848 0.01570 0.02418 -0.00106 D37 3.12589 0.00030 0.00453 0.01448 0.01901 -3.13829 D38 3.13751 -0.00005 0.00703 -0.01094 -0.00391 3.13360 D39 0.00544 -0.00006 0.00308 -0.01216 -0.00908 -0.00364 D40 1.09233 0.00008 0.00101 -0.00187 -0.00084 1.09149 D41 -2.06034 0.00006 0.00218 -0.00131 0.00089 -2.05944 D42 -2.91302 0.00000 -0.00053 -0.00224 -0.00276 -2.91578 D43 0.21750 -0.00002 0.00064 -0.00168 -0.00103 0.21647 D44 -0.68136 -0.00001 -0.00054 -0.00222 -0.00277 -0.68412 D45 2.44916 -0.00002 0.00063 -0.00166 -0.00104 2.44813 D46 -0.98681 0.00012 0.00209 0.00146 0.00353 -0.98328 D47 0.96761 0.00004 0.00218 0.00095 0.00311 0.97073 D48 -2.93315 0.00009 0.00238 0.00097 0.00334 -2.92981 D49 0.90524 -0.00001 0.00021 0.00064 0.00085 0.90608 D50 2.85966 -0.00009 0.00029 0.00013 0.00043 2.86009 D51 -1.04110 -0.00004 0.00050 0.00016 0.00066 -1.04044 D52 3.10342 0.00006 0.00150 0.00015 0.00164 3.10506 D53 -1.22534 -0.00002 0.00158 -0.00036 0.00122 -1.22411 D54 1.15709 0.00003 0.00179 -0.00034 0.00145 1.15854 D55 -0.00129 -0.00002 0.00027 0.00382 0.00410 0.00280 D56 3.12492 0.00003 0.00309 0.00057 0.00366 3.12858 D57 -3.13080 0.00000 -0.00100 0.00320 0.00220 -3.12860 D58 -0.00459 0.00004 0.00181 -0.00005 0.00177 -0.00282 Item Value Threshold Converged? Maximum Force 0.000494 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.038975 0.001800 NO RMS Displacement 0.005855 0.001200 NO Predicted change in Energy=-2.438197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.090040 -1.543015 0.373829 2 6 0 -2.626150 -1.604361 -0.034505 3 6 0 -2.048370 -0.227860 0.105099 4 6 0 -3.149624 0.695584 0.602555 5 6 0 -4.238696 0.667713 -0.443733 6 6 0 -4.758140 -0.572525 -0.572050 7 1 0 -5.550063 -0.895774 -1.225605 8 1 0 -2.823734 1.687762 0.932064 9 1 0 -4.518346 1.562559 -0.972636 10 1 0 -4.586617 -2.510388 0.502960 11 16 0 -3.927135 -0.432008 1.826425 12 8 0 -2.992950 -0.924309 2.803934 13 8 0 -5.200432 0.054885 2.292130 14 6 0 -0.796085 0.142358 -0.148126 15 6 0 -1.991664 -2.698740 -0.446390 16 1 0 -0.032073 -0.540160 -0.494813 17 1 0 -0.437862 1.154733 -0.024618 18 1 0 -0.947689 -2.710749 -0.728626 19 1 0 -2.465437 -3.666986 -0.527127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521011 0.000000 3 C 2.443413 1.499358 0.000000 4 C 2.438856 2.443280 1.520845 0.000000 5 C 2.361741 2.816042 2.429155 1.510487 0.000000 6 C 1.510925 2.428790 2.814281 2.361169 1.350732 7 H 2.260260 3.235751 3.805093 3.411259 2.185291 8 H 3.514695 3.436768 2.225908 1.095080 2.221584 9 H 3.411891 3.806557 3.235412 2.259706 1.076426 10 H 1.095023 2.225576 3.436703 3.514701 3.334307 11 S 1.836003 2.555393 2.556247 1.836802 2.541667 12 O 2.737118 2.941726 2.942955 2.737639 3.825409 13 O 2.732423 3.846201 3.846888 2.733308 2.964025 14 C 3.736717 2.532404 1.330188 2.531546 3.494989 15 C 2.532122 1.330371 2.532313 3.736655 4.047488 16 H 4.269350 2.841415 2.126706 3.528513 4.376898 17 H 4.557960 3.521548 2.126528 2.820960 3.854760 18 H 3.528935 2.126765 2.841010 4.268918 4.725028 19 H 2.821757 2.126717 3.521540 4.558104 4.684124 6 7 8 9 10 6 C 0.000000 7 H 1.076460 0.000000 8 H 3.333644 4.331635 0.000000 9 H 2.185533 2.678027 2.552503 0.000000 10 H 2.222697 2.554045 4.573440 4.332545 0.000000 11 S 2.542242 3.487672 2.551627 3.487488 2.550714 12 O 3.825822 4.772508 3.217988 4.772193 3.217127 13 O 2.965264 3.660664 3.188222 3.660195 3.187244 14 C 4.048289 4.983872 2.768834 4.068417 4.672163 15 C 3.491414 4.064488 4.672674 4.981940 2.769571 16 H 4.726808 5.577520 3.846165 4.977588 5.061741 17 H 4.684858 5.637511 2.625213 4.208967 5.560901 18 H 4.372191 4.972219 5.062049 5.574073 3.846914 19 H 3.851519 4.205046 5.561560 5.635695 2.626444 11 12 13 14 15 11 S 0.000000 12 O 1.438953 0.000000 13 O 1.440566 2.468550 0.000000 14 C 3.745960 3.831273 5.035948 0.000000 15 C 3.748307 3.836116 5.037671 3.096806 0.000000 16 H 4.535565 4.449280 5.901954 1.081544 2.915786 17 H 4.256657 4.341843 5.409164 1.080963 4.176296 18 H 4.538507 4.455721 5.904195 2.915507 1.081520 19 H 4.259208 4.347013 5.411168 4.176299 1.080962 16 17 18 19 16 H 0.000000 17 H 1.805107 0.000000 18 H 2.367377 3.962007 0.000000 19 H 3.962239 5.254764 1.805145 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138983 0.436903 1.203562 2 6 0 -1.247484 0.006561 0.749701 3 6 0 -1.247633 -0.049504 -0.748609 4 6 0 0.139100 0.343944 -1.233522 5 6 0 0.382107 1.751804 -0.743165 6 6 0 0.379914 1.803811 0.606563 7 1 0 0.536400 2.661688 1.237693 8 1 0 0.339698 0.162281 -2.294634 9 1 0 0.538332 2.558652 -1.438351 10 1 0 0.338824 0.336375 2.275491 11 16 0 1.137604 -0.551334 0.021592 12 8 0 0.836224 -1.957351 0.075191 13 8 0 2.522815 -0.156102 0.006973 14 6 0 -2.265566 -0.387664 -1.535287 15 6 0 -2.268657 -0.262093 1.558971 16 1 0 -3.239759 -0.670107 -1.159907 17 1 0 -2.201971 -0.411826 -2.614107 18 1 0 -3.243796 -0.568177 1.205272 19 1 0 -2.206272 -0.202494 2.636484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5961211 1.0123055 0.9742180 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.0977557441 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_products_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997701 -0.067762 -0.000057 0.001284 Ang= -7.77 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) = -0.230976562385E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9993 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 0.000241245 -0.000161250 -0.000102244 2 6 -0.000062780 0.000009995 -0.000520385 3 6 0.000021456 -0.000130579 0.000657490 4 6 0.000028869 0.000114229 0.000091698 5 6 0.000179185 0.000281376 -0.000288581 6 6 -0.000501536 -0.000304229 0.000148928 7 1 0.000045323 -0.000075014 -0.000081380 8 1 0.000028544 -0.000066039 0.000031532 9 1 -0.000027846 0.000041106 -0.000041884 10 1 -0.000036080 0.000036778 -0.000028691 11 16 0.000031544 0.000127188 0.000040344 12 8 0.000075491 -0.000046480 0.000110710 13 8 -0.000075285 0.000047356 0.000060959 14 6 0.000134401 0.000089519 -0.000230229 15 6 -0.000034856 0.000001906 0.000151879 16 1 -0.000015889 -0.000006395 -0.000011650 17 1 -0.000017828 -0.000009047 0.000013407 18 1 -0.000000756 0.000016301 -0.000008487 19 1 -0.000013201 0.000033279 0.000006583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657490 RMS 0.000166869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379700 RMS 0.000068570 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 8 11 10 13 12 15 16 14 17 18 19 20 DE= -1.82D-05 DEPred=-2.44D-05 R= 7.48D-01 TightC=F SS= 1.41D+00 RLast= 5.97D-02 DXNew= 1.4142D-01 1.7919D-01 Trust test= 7.48D-01 RLast= 5.97D-02 DXMaxT set to 1.41D-01 ITU= 1 1 -1 0 -1 -1 0 -1 0 -1 0 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00405 0.00521 0.00622 0.00939 0.01485 Eigenvalues --- 0.01797 0.01849 0.01976 0.02538 0.03452 Eigenvalues --- 0.04069 0.04438 0.04526 0.04671 0.04891 Eigenvalues --- 0.06032 0.07273 0.07538 0.08318 0.11601 Eigenvalues --- 0.12137 0.12899 0.13853 0.15243 0.15988 Eigenvalues --- 0.15998 0.16001 0.16027 0.16046 0.17042 Eigenvalues --- 0.18734 0.24726 0.24972 0.27342 0.27796 Eigenvalues --- 0.28570 0.30537 0.30727 0.31258 0.31353 Eigenvalues --- 0.31381 0.31475 0.36870 0.37163 0.37225 Eigenvalues --- 0.37230 0.39273 0.40048 0.60539 0.68093 Eigenvalues --- 0.69423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-1.55601675D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66745 0.21539 0.04327 0.07389 Iteration 1 RMS(Cart)= 0.00158973 RMS(Int)= 0.00000582 Iteration 2 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000524 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87430 -0.00002 -0.00017 0.00011 -0.00006 2.87424 R2 2.85523 0.00004 -0.00016 0.00014 -0.00002 2.85521 R3 2.06929 -0.00002 -0.00004 -0.00002 -0.00006 2.06924 R4 3.46954 0.00024 0.00074 0.00036 0.00109 3.47064 R5 2.83338 0.00004 0.00015 -0.00016 -0.00002 2.83336 R6 2.51404 -0.00011 -0.00006 0.00013 0.00007 2.51411 R7 2.87398 0.00002 0.00007 -0.00012 -0.00006 2.87392 R8 2.51369 0.00016 0.00007 -0.00041 -0.00035 2.51334 R9 2.85441 0.00027 0.00034 0.00063 0.00097 2.85538 R10 2.06940 -0.00004 -0.00007 -0.00006 -0.00013 2.06927 R11 3.47105 0.00003 -0.00037 0.00018 -0.00019 3.47086 R12 2.55251 0.00038 0.00004 0.00092 0.00096 2.55347 R13 2.03415 0.00006 0.00006 0.00004 0.00009 2.03424 R14 2.03421 0.00004 0.00008 -0.00001 0.00007 2.03428 R15 2.71923 0.00014 -0.00015 0.00042 0.00027 2.71950 R16 2.72228 0.00010 -0.00015 0.00034 0.00019 2.72247 R17 2.04382 0.00000 0.00001 -0.00006 -0.00005 2.04377 R18 2.04272 -0.00001 0.00000 -0.00008 -0.00008 2.04264 R19 2.04378 0.00000 0.00000 0.00002 0.00002 2.04380 R20 2.04272 -0.00002 0.00002 -0.00007 -0.00005 2.04267 A1 1.85815 0.00004 0.00028 0.00015 0.00043 1.85858 A2 2.01804 0.00002 -0.00007 0.00045 0.00037 2.01842 A3 1.72279 -0.00002 0.00002 0.00057 0.00059 1.72338 A4 2.02722 -0.00009 -0.00031 -0.00030 -0.00061 2.02661 A5 1.71717 0.00006 -0.00028 -0.00032 -0.00061 1.71656 A6 2.07318 0.00002 0.00040 -0.00051 -0.00011 2.07308 A7 1.88479 0.00002 0.00014 0.00001 0.00016 1.88494 A8 2.18378 -0.00006 0.00006 -0.00019 -0.00014 2.18364 A9 2.21461 0.00004 -0.00021 0.00021 -0.00001 2.21460 A10 1.88479 0.00003 -0.00018 0.00012 -0.00004 1.88475 A11 2.21501 -0.00003 0.00017 -0.00020 -0.00002 2.21500 A12 2.18337 0.00000 -0.00002 0.00007 0.00007 2.18344 A13 1.85908 -0.00003 0.00014 -0.00097 -0.00082 1.85826 A14 2.01869 0.00000 -0.00016 -0.00011 -0.00028 2.01841 A15 1.72309 -0.00003 -0.00011 -0.00012 -0.00024 1.72285 A16 2.02608 0.00002 0.00017 0.00046 0.00064 2.02671 A17 1.71632 0.00006 0.00015 0.00085 0.00099 1.71731 A18 2.07337 -0.00002 -0.00017 -0.00015 -0.00032 2.07305 A19 1.93909 -0.00006 0.00006 -0.00007 0.00000 1.93908 A20 2.10869 0.00005 -0.00022 0.00019 -0.00002 2.10867 A21 2.23537 0.00001 0.00014 -0.00015 -0.00001 2.23536 A22 1.93934 -0.00005 -0.00007 -0.00031 -0.00039 1.93895 A23 2.10889 -0.00002 -0.00015 0.00011 -0.00005 2.10884 A24 2.23485 0.00007 0.00023 0.00030 0.00052 2.23537 A25 1.45239 0.00000 -0.00006 -0.00007 -0.00013 1.45227 A26 1.96930 0.00000 0.00018 -0.00013 0.00005 1.96935 A27 1.96261 0.00002 -0.00014 0.00029 0.00014 1.96276 A28 1.96910 -0.00001 -0.00011 0.00017 0.00006 1.96916 A29 1.96282 0.00002 0.00007 0.00010 0.00016 1.96298 A30 2.05992 -0.00002 0.00004 -0.00027 -0.00024 2.05968 A31 2.15367 -0.00001 0.00000 -0.00011 -0.00010 2.15357 A32 2.15423 -0.00001 -0.00002 -0.00012 -0.00013 2.15410 A33 1.97528 0.00002 -0.00002 0.00023 0.00023 1.97551 A34 2.15351 0.00000 -0.00002 0.00002 0.00000 2.15352 A35 2.15427 -0.00003 -0.00004 -0.00011 -0.00014 2.15413 A36 1.97538 0.00003 0.00004 0.00010 0.00015 1.97553 D1 1.05669 0.00013 0.00066 0.00152 0.00217 1.05887 D2 -2.08002 0.00005 -0.00055 -0.00451 -0.00506 -2.08507 D3 -2.94617 0.00006 0.00043 0.00160 0.00202 -2.94415 D4 0.20031 -0.00002 -0.00078 -0.00443 -0.00521 0.19510 D5 -0.71457 0.00007 0.00089 0.00163 0.00253 -0.71204 D6 2.43190 -0.00001 -0.00032 -0.00439 -0.00470 2.42720 D7 -1.09510 0.00004 0.00096 0.00263 0.00358 -1.09152 D8 2.06099 -0.00005 -0.00010 -0.00367 -0.00377 2.05722 D9 2.91297 0.00005 0.00106 0.00213 0.00318 2.91615 D10 -0.21412 -0.00004 0.00000 -0.00418 -0.00418 -0.21830 D11 0.68028 0.00004 0.00094 0.00316 0.00410 0.68438 D12 -2.44682 -0.00005 -0.00012 -0.00314 -0.00325 -2.45007 D13 0.98382 -0.00002 -0.00022 -0.00078 -0.00099 0.98282 D14 -0.96998 -0.00001 -0.00008 -0.00093 -0.00101 -0.97100 D15 2.93056 0.00000 -0.00018 -0.00069 -0.00086 2.92970 D16 -0.90470 -0.00006 -0.00045 -0.00098 -0.00143 -0.90613 D17 -2.85850 -0.00005 -0.00031 -0.00113 -0.00145 -2.85995 D18 1.04204 -0.00004 -0.00041 -0.00089 -0.00130 1.04074 D19 -3.10570 0.00000 -0.00006 -0.00005 -0.00011 -3.10581 D20 1.22368 0.00001 0.00007 -0.00020 -0.00013 1.22355 D21 -1.15896 0.00002 -0.00002 0.00004 0.00002 -1.15894 D22 0.00124 -0.00006 -0.00107 -0.00194 -0.00301 -0.00177 D23 3.13686 0.00003 0.00653 -0.00389 0.00264 3.13950 D24 3.13784 0.00002 0.00016 0.00421 0.00438 -3.14097 D25 -0.00972 0.00011 0.00777 0.00227 0.01003 0.00031 D26 -3.13952 0.00004 -0.00009 0.00382 0.00374 -3.13578 D27 -0.00469 0.00005 -0.00075 0.00621 0.00547 0.00077 D28 0.00788 -0.00006 -0.00152 -0.00334 -0.00486 0.00302 D29 -3.14048 -0.00004 -0.00218 -0.00095 -0.00313 3.13958 D30 -1.05836 0.00003 0.00088 0.00069 0.00157 -1.05679 D31 2.94472 0.00003 0.00064 0.00100 0.00165 2.94637 D32 0.71231 0.00008 0.00103 0.00134 0.00237 0.71468 D33 2.08907 -0.00007 -0.00655 0.00259 -0.00396 2.08511 D34 -0.19104 -0.00006 -0.00679 0.00291 -0.00388 -0.19492 D35 -2.42345 -0.00002 -0.00640 0.00325 -0.00316 -2.42661 D36 -0.00106 -0.00004 -0.00494 0.00249 -0.00246 -0.00351 D37 -3.13829 -0.00005 -0.00489 0.00369 -0.00119 -3.13948 D38 3.13360 0.00007 0.00389 0.00022 0.00412 3.13771 D39 -0.00364 0.00006 0.00395 0.00143 0.00538 0.00174 D40 1.09149 0.00004 0.00070 0.00317 0.00388 1.09537 D41 -2.05944 0.00000 0.00049 0.00079 0.00128 -2.05817 D42 -2.91578 0.00003 0.00075 0.00252 0.00328 -2.91250 D43 0.21647 -0.00001 0.00054 0.00014 0.00068 0.21715 D44 -0.68412 0.00005 0.00075 0.00322 0.00397 -0.68015 D45 2.44813 0.00001 0.00054 0.00084 0.00137 2.44950 D46 -0.98328 0.00000 -0.00037 -0.00012 -0.00049 -0.98377 D47 0.97073 0.00000 -0.00021 -0.00027 -0.00048 0.97025 D48 -2.92981 -0.00002 -0.00020 -0.00040 -0.00060 -2.93041 D49 0.90608 -0.00002 -0.00021 -0.00096 -0.00118 0.90491 D50 2.86009 -0.00002 -0.00005 -0.00112 -0.00117 2.85892 D51 -1.04044 -0.00004 -0.00004 -0.00125 -0.00129 -1.04173 D52 3.10506 0.00003 0.00003 0.00021 0.00024 3.10530 D53 -1.22411 0.00004 0.00019 0.00006 0.00025 -1.22387 D54 1.15854 0.00001 0.00020 -0.00007 0.00013 1.15867 D55 0.00280 -0.00010 -0.00130 -0.00428 -0.00558 -0.00278 D56 3.12858 0.00000 -0.00015 0.00260 0.00244 3.13102 D57 -3.12860 -0.00005 -0.00107 -0.00168 -0.00274 -3.13134 D58 -0.00282 0.00005 0.00008 0.00520 0.00528 0.00246 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.008619 0.001800 NO RMS Displacement 0.001590 0.001200 NO Predicted change in Energy=-4.240795D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.090254 -1.543008 0.373145 2 6 0 -2.626794 -1.603678 -0.036711 3 6 0 -2.048150 -0.227915 0.106448 4 6 0 -3.149565 0.695456 0.603579 5 6 0 -4.237430 0.667804 -0.444708 6 6 0 -4.760057 -0.571873 -0.570848 7 1 0 -5.550369 -0.895662 -1.226144 8 1 0 -2.823439 1.687208 0.933905 9 1 0 -4.515584 1.562611 -0.974568 10 1 0 -4.586883 -2.510380 0.501822 11 16 0 -3.927218 -0.432520 1.826853 12 8 0 -2.993089 -0.925517 2.804277 13 8 0 -5.200479 0.054282 2.293066 14 6 0 -0.796788 0.142894 -0.149489 15 6 0 -1.991231 -2.698806 -0.445050 16 1 0 -0.033691 -0.538970 -0.499374 17 1 0 -0.438256 1.154887 -0.024127 18 1 0 -0.946725 -2.711140 -0.725343 19 1 0 -2.465104 -3.666956 -0.525966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520980 0.000000 3 C 2.443519 1.499348 0.000000 4 C 2.438999 2.443210 1.520812 0.000000 5 C 2.361829 2.814293 2.428793 1.511000 0.000000 6 C 1.510914 2.429143 2.816287 2.362008 1.351239 7 H 2.260247 3.234707 3.806209 3.412243 2.186064 8 H 3.514764 3.436669 2.225636 1.095010 2.222416 9 H 3.412052 3.804272 3.234627 2.260203 1.076476 10 H 1.094992 2.225776 3.436733 3.514772 3.334501 11 S 1.836582 2.556479 2.555885 1.836701 2.543017 12 O 2.737785 2.943686 2.942420 2.737720 3.826613 13 O 2.733135 3.847148 3.846831 2.733444 2.966358 14 C 3.736621 2.532223 1.330004 2.531402 3.492951 15 C 2.532037 1.330409 2.532329 3.736626 4.047157 16 H 4.269085 2.841098 2.126457 3.528311 4.373867 17 H 4.557801 3.521297 2.126253 2.820690 3.853293 18 H 3.528878 2.126809 2.841024 4.268891 4.724908 19 H 2.821466 2.126648 3.521477 4.557959 4.683790 6 7 8 9 10 6 C 0.000000 7 H 1.076497 0.000000 8 H 3.334399 4.332802 0.000000 9 H 2.186041 2.679025 2.553654 0.000000 10 H 2.222256 2.553720 4.573421 4.332905 0.000000 11 S 2.542048 3.488540 2.551260 3.489224 2.551151 12 O 3.826056 4.773349 3.217671 4.773724 3.217649 13 O 2.964463 3.661919 3.188116 3.663546 3.187875 14 C 4.049189 4.983404 2.768747 4.065193 4.672140 15 C 3.493718 4.065575 4.672388 4.981207 2.769383 16 H 4.727020 5.575765 3.846147 4.972908 5.061661 17 H 4.685997 5.637668 2.624936 4.206446 5.560748 18 H 4.375137 4.973962 5.061682 5.573492 3.846685 19 H 3.853357 4.205850 5.561178 5.635076 2.626016 11 12 13 14 15 11 S 0.000000 12 O 1.439097 0.000000 13 O 1.440668 2.468585 0.000000 14 C 3.746548 3.832751 5.036509 0.000000 15 C 3.747752 3.834892 5.037464 3.096661 0.000000 16 H 4.536762 4.452142 5.902996 1.081515 2.915442 17 H 4.256623 4.342249 5.409204 1.080921 4.176106 18 H 4.537527 4.453568 5.903623 2.915407 1.081531 19 H 4.258534 4.345661 5.410806 4.176119 1.080933 16 17 18 19 16 H 0.000000 17 H 1.805183 0.000000 18 H 2.367068 3.961869 0.000000 19 H 3.961915 5.254534 1.805217 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138998 0.418295 1.210351 2 6 0 -1.247846 -0.003656 0.749917 3 6 0 -1.247527 -0.039123 -0.749012 4 6 0 0.138721 0.363039 -1.228022 5 6 0 0.379321 1.764011 -0.715663 6 6 0 0.381610 1.794247 0.635237 7 1 0 0.535629 2.642377 1.280062 8 1 0 0.339063 0.197682 -2.291773 9 1 0 0.533139 2.582039 -1.398282 10 1 0 0.339176 0.300998 2.280481 11 16 0 1.137887 -0.551439 0.012490 12 8 0 0.836964 -1.958363 0.044243 13 8 0 2.523152 -0.155856 0.003625 14 6 0 -2.266353 -0.362175 -1.540555 15 6 0 -2.267532 -0.289424 1.555251 16 1 0 -3.241178 -0.647810 -1.169336 17 1 0 -2.202547 -0.370704 -2.619558 18 1 0 -3.242095 -0.592157 1.197078 19 1 0 -2.204658 -0.246941 2.633518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5957749 1.0122242 0.9740450 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.0802326929 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_products_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007992 -0.000198 -0.000149 Ang= -0.92 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) = -0.230996010317E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9993 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 -0.000036434 0.000067671 -0.000023437 2 6 0.000075040 -0.000182196 0.000227176 3 6 -0.000375574 -0.000115692 0.000057504 4 6 -0.000052094 -0.000038873 -0.000036569 5 6 -0.000220380 -0.000142149 0.000196977 6 6 0.000339238 0.000132589 -0.000237371 7 1 -0.000035340 0.000033171 0.000065762 8 1 -0.000025819 -0.000013794 -0.000007708 9 1 0.000001644 -0.000017169 -0.000006129 10 1 0.000008563 0.000008531 0.000002899 11 16 0.000014148 0.000012668 -0.000048174 12 8 0.000001373 0.000002017 -0.000010805 13 8 0.000020928 0.000003036 -0.000009495 14 6 0.000380873 0.000113982 -0.000112107 15 6 -0.000112354 0.000101510 -0.000050726 16 1 0.000023489 -0.000011747 0.000002830 17 1 0.000008470 0.000021915 -0.000016628 18 1 -0.000010949 0.000011650 -0.000005746 19 1 -0.000004823 0.000012879 0.000011746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380873 RMS 0.000115961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000447264 RMS 0.000056581 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 8 11 10 13 12 15 16 14 17 18 19 20 21 DE= -1.94D-06 DEPred=-4.24D-06 R= 4.59D-01 Trust test= 4.59D-01 RLast= 2.51D-02 DXMaxT set to 1.41D-01 ITU= 0 1 1 -1 0 -1 -1 0 -1 0 -1 0 -1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00387 0.00549 0.00727 0.01151 0.01766 Eigenvalues --- 0.01829 0.01980 0.02096 0.02535 0.03611 Eigenvalues --- 0.04076 0.04433 0.04541 0.04671 0.04885 Eigenvalues --- 0.06033 0.07207 0.07505 0.08309 0.11611 Eigenvalues --- 0.12129 0.12897 0.13649 0.15070 0.15964 Eigenvalues --- 0.15995 0.15999 0.16031 0.16047 0.17116 Eigenvalues --- 0.18711 0.24500 0.24976 0.27238 0.27713 Eigenvalues --- 0.28703 0.30446 0.30725 0.31265 0.31331 Eigenvalues --- 0.31381 0.31472 0.36799 0.37164 0.37219 Eigenvalues --- 0.37230 0.39055 0.40027 0.62848 0.68682 Eigenvalues --- 0.70593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-7.31224584D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.46809 0.35702 0.11407 0.02263 0.03819 Iteration 1 RMS(Cart)= 0.00129747 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87424 -0.00009 -0.00005 -0.00023 -0.00028 2.87396 R2 2.85521 -0.00001 -0.00007 0.00012 0.00004 2.85525 R3 2.06924 -0.00001 0.00001 -0.00004 -0.00003 2.06920 R4 3.47064 -0.00005 -0.00020 0.00022 0.00003 3.47067 R5 2.83336 0.00001 0.00009 -0.00002 0.00006 2.83342 R6 2.51411 -0.00015 -0.00007 -0.00008 -0.00015 2.51396 R7 2.87392 0.00004 0.00007 0.00013 0.00019 2.87411 R8 2.51334 0.00045 0.00022 0.00043 0.00065 2.51400 R9 2.85538 -0.00005 -0.00034 0.00030 -0.00004 2.85534 R10 2.06927 -0.00002 0.00003 -0.00009 -0.00006 2.06921 R11 3.47086 -0.00007 -0.00009 -0.00026 -0.00034 3.47052 R12 2.55347 -0.00023 -0.00049 0.00013 -0.00036 2.55312 R13 2.03424 -0.00001 -0.00002 0.00001 -0.00001 2.03423 R14 2.03428 -0.00002 0.00001 -0.00004 -0.00003 2.03425 R15 2.71950 -0.00001 -0.00022 0.00030 0.00008 2.71958 R16 2.72247 -0.00002 -0.00018 0.00023 0.00005 2.72252 R17 2.04377 0.00002 0.00003 0.00000 0.00003 2.04379 R18 2.04264 0.00002 0.00004 -0.00002 0.00002 2.04267 R19 2.04380 -0.00001 -0.00001 0.00001 0.00000 2.04380 R20 2.04267 -0.00001 0.00004 -0.00005 -0.00001 2.04266 A1 1.85858 -0.00001 -0.00009 -0.00005 -0.00013 1.85844 A2 2.01842 -0.00002 -0.00024 0.00027 0.00003 2.01845 A3 1.72338 0.00001 -0.00030 0.00002 -0.00028 1.72310 A4 2.02661 0.00002 0.00017 -0.00028 -0.00012 2.02650 A5 1.71656 0.00000 0.00017 0.00037 0.00055 1.71711 A6 2.07308 0.00000 0.00027 -0.00029 -0.00002 2.07306 A7 1.88494 0.00001 -0.00001 -0.00020 -0.00020 1.88475 A8 2.18364 -0.00005 0.00010 -0.00010 0.00000 2.18364 A9 2.21460 0.00005 -0.00011 0.00030 0.00019 2.21479 A10 1.88475 -0.00005 -0.00007 0.00009 0.00002 1.88477 A11 2.21500 0.00001 0.00010 -0.00012 -0.00001 2.21499 A12 2.18344 0.00004 -0.00005 0.00003 -0.00001 2.18343 A13 1.85826 0.00001 0.00052 -0.00041 0.00011 1.85837 A14 2.01841 0.00000 0.00006 -0.00003 0.00003 2.01844 A15 1.72285 0.00002 0.00006 0.00025 0.00031 1.72317 A16 2.02671 0.00000 -0.00025 0.00020 -0.00005 2.02666 A17 1.71731 -0.00002 -0.00045 0.00021 -0.00024 1.71707 A18 2.07305 -0.00001 0.00008 -0.00022 -0.00013 2.07292 A19 1.93908 0.00003 0.00004 -0.00015 -0.00012 1.93897 A20 2.10867 0.00000 -0.00010 0.00021 0.00011 2.10878 A21 2.23536 -0.00002 0.00008 -0.00005 0.00002 2.23539 A22 1.93895 0.00002 0.00017 -0.00008 0.00009 1.93904 A23 2.10884 0.00000 -0.00005 0.00000 -0.00005 2.10879 A24 2.23537 -0.00002 -0.00015 0.00009 -0.00007 2.23530 A25 1.45227 -0.00002 0.00004 -0.00013 -0.00009 1.45218 A26 1.96935 0.00001 0.00007 -0.00009 -0.00003 1.96932 A27 1.96276 0.00000 -0.00015 0.00018 0.00003 1.96279 A28 1.96916 0.00002 -0.00009 0.00007 -0.00002 1.96914 A29 1.96298 -0.00002 -0.00005 0.00000 -0.00005 1.96293 A30 2.05968 0.00000 0.00014 -0.00005 0.00010 2.05978 A31 2.15357 0.00000 0.00005 -0.00006 0.00000 2.15357 A32 2.15410 0.00000 0.00006 -0.00007 -0.00001 2.15410 A33 1.97551 -0.00001 -0.00013 0.00013 0.00000 1.97551 A34 2.15352 0.00000 -0.00001 0.00000 -0.00001 2.15351 A35 2.15413 -0.00001 0.00005 -0.00010 -0.00004 2.15409 A36 1.97553 0.00002 -0.00006 0.00010 0.00005 1.97557 D1 1.05887 -0.00004 -0.00079 -0.00033 -0.00112 1.05774 D2 -2.08507 0.00002 0.00243 -0.00009 0.00235 -2.08273 D3 -2.94415 -0.00004 -0.00083 -0.00054 -0.00137 -2.94552 D4 0.19510 0.00003 0.00239 -0.00029 0.00210 0.19719 D5 -0.71204 -0.00004 -0.00086 -0.00073 -0.00158 -0.71363 D6 2.42720 0.00003 0.00237 -0.00048 0.00189 2.42909 D7 -1.09152 -0.00007 -0.00141 -0.00079 -0.00220 -1.09372 D8 2.05722 0.00001 0.00196 -0.00083 0.00113 2.05834 D9 2.91615 -0.00005 -0.00113 -0.00090 -0.00203 2.91412 D10 -0.21830 0.00003 0.00223 -0.00094 0.00130 -0.21700 D11 0.68438 -0.00006 -0.00169 -0.00065 -0.00234 0.68204 D12 -2.45007 0.00002 0.00167 -0.00069 0.00098 -2.44909 D13 0.98282 0.00003 0.00041 0.00030 0.00070 0.98353 D14 -0.97100 0.00002 0.00049 0.00027 0.00076 -0.97023 D15 2.92970 0.00000 0.00036 0.00025 0.00061 2.93031 D16 -0.90613 0.00004 0.00052 0.00026 0.00078 -0.90534 D17 -2.85995 0.00002 0.00061 0.00024 0.00084 -2.85911 D18 1.04074 0.00001 0.00047 0.00022 0.00069 1.04144 D19 -3.10581 0.00002 0.00002 0.00050 0.00051 -3.10530 D20 1.22355 0.00000 0.00010 0.00047 0.00057 1.22412 D21 -1.15894 -0.00001 -0.00003 0.00045 0.00042 -1.15852 D22 -0.00177 0.00003 0.00101 0.00101 0.00202 0.00025 D23 3.13950 0.00004 0.00201 0.00167 0.00368 -3.14000 D24 -3.14097 -0.00003 -0.00229 0.00076 -0.00153 3.14069 D25 0.00031 -0.00002 -0.00129 0.00142 0.00013 0.00044 D26 -3.13578 -0.00005 -0.00203 0.00008 -0.00195 -3.13772 D27 0.00077 -0.00004 -0.00328 0.00070 -0.00258 -0.00181 D28 0.00302 0.00003 0.00181 0.00037 0.00218 0.00521 D29 3.13958 0.00003 0.00055 0.00100 0.00155 3.14112 D30 -1.05679 0.00000 -0.00035 -0.00091 -0.00126 -1.05805 D31 2.94637 -0.00001 -0.00052 -0.00080 -0.00131 2.94505 D32 0.71468 -0.00001 -0.00070 -0.00069 -0.00139 0.71328 D33 2.08511 -0.00001 -0.00132 -0.00156 -0.00288 2.08223 D34 -0.19492 -0.00002 -0.00149 -0.00145 -0.00293 -0.19785 D35 -2.42661 -0.00002 -0.00167 -0.00134 -0.00301 -2.42962 D36 -0.00351 -0.00001 -0.00131 -0.00029 -0.00160 -0.00511 D37 -3.13948 -0.00002 -0.00193 0.00034 -0.00159 -3.14108 D38 3.13771 0.00000 -0.00016 0.00049 0.00033 3.13804 D39 0.00174 -0.00001 -0.00078 0.00111 0.00033 0.00207 D40 1.09537 -0.00005 -0.00170 -0.00026 -0.00196 1.09341 D41 -2.05817 0.00000 -0.00043 0.00006 -0.00037 -2.05853 D42 -2.91250 -0.00004 -0.00135 -0.00051 -0.00186 -2.91436 D43 0.21715 0.00001 -0.00008 -0.00019 -0.00027 0.21688 D44 -0.68015 -0.00006 -0.00172 -0.00052 -0.00224 -0.68239 D45 2.44950 -0.00002 -0.00045 -0.00019 -0.00064 2.44886 D46 -0.98377 -0.00001 0.00006 0.00035 0.00040 -0.98337 D47 0.97025 -0.00001 0.00014 0.00020 0.00034 0.97059 D48 -2.93041 0.00000 0.00021 0.00020 0.00041 -2.93000 D49 0.90491 0.00000 0.00051 0.00002 0.00053 0.90544 D50 2.85892 0.00001 0.00060 -0.00013 0.00047 2.85939 D51 -1.04173 0.00001 0.00066 -0.00013 0.00054 -1.04119 D52 3.10530 -0.00002 -0.00012 0.00031 0.00020 3.10549 D53 -1.22387 -0.00002 -0.00004 0.00017 0.00013 -1.22374 D54 1.15867 -0.00002 0.00003 0.00017 0.00020 1.15887 D55 -0.00278 0.00008 0.00228 0.00070 0.00298 0.00021 D56 3.13102 -0.00001 -0.00138 0.00074 -0.00064 3.13038 D57 -3.13134 0.00003 0.00090 0.00035 0.00125 -3.13009 D58 0.00246 -0.00006 -0.00277 0.00039 -0.00238 0.00008 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006947 0.001800 NO RMS Displacement 0.001298 0.001200 NO Predicted change in Energy=-1.467229D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.090113 -1.542963 0.373180 2 6 0 -2.626280 -1.604275 -0.034699 3 6 0 -2.047984 -0.228220 0.107399 4 6 0 -3.149472 0.695160 0.604667 5 6 0 -4.237195 0.668126 -0.443758 6 6 0 -4.758161 -0.571819 -0.572081 7 1 0 -5.548380 -0.895282 -1.227624 8 1 0 -2.823337 1.686718 0.935470 9 1 0 -4.515441 1.563202 -0.973103 10 1 0 -4.587347 -2.510083 0.501258 11 16 0 -3.927962 -0.432736 1.827207 12 8 0 -2.994456 -0.925998 2.805153 13 8 0 -5.201490 0.054228 2.292602 14 6 0 -0.797003 0.143294 -0.151164 15 6 0 -1.991261 -2.699163 -0.444275 16 1 0 -0.033935 -0.538479 -0.501333 17 1 0 -0.439055 1.155752 -0.027803 18 1 0 -0.946814 -2.711605 -0.724783 19 1 0 -2.465418 -3.667140 -0.525548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520832 0.000000 3 C 2.443251 1.499382 0.000000 4 C 2.438767 2.443342 1.520915 0.000000 5 C 2.361765 2.815348 2.428961 1.510982 0.000000 6 C 1.510936 2.428922 2.815105 2.361748 1.351051 7 H 2.260223 3.234873 3.805264 3.411972 2.185841 8 H 3.514502 3.436669 2.225727 1.094980 2.222339 9 H 3.411985 3.805580 3.234968 2.260248 1.076470 10 H 1.094974 2.225651 3.436625 3.514508 3.334168 11 S 1.836597 2.556086 2.556146 1.836519 2.542598 12 O 2.737810 2.942851 2.942886 2.737576 3.826363 13 O 2.733195 3.846904 3.847010 2.733257 2.965536 14 C 3.736705 2.532551 1.330349 2.531787 3.492274 15 C 2.531839 1.330331 2.532415 3.736732 4.047574 16 H 4.269231 2.841465 2.126784 3.528693 4.373397 17 H 4.557858 3.521612 2.126572 2.821086 3.851839 18 H 3.528679 2.126735 2.841180 4.269097 4.725268 19 H 2.821254 2.126551 3.521511 4.557957 4.684059 6 7 8 9 10 6 C 0.000000 7 H 1.076481 0.000000 8 H 3.334253 4.332616 0.000000 9 H 2.185874 2.678785 2.553648 0.000000 10 H 2.222184 2.553468 4.573119 4.332501 0.000000 11 S 2.542667 3.488795 2.550976 3.488643 2.551138 12 O 3.826462 4.773548 3.217341 4.773335 3.217851 13 O 2.965617 3.662498 3.187859 3.662307 3.187754 14 C 4.047139 4.981264 2.769288 4.064296 4.672555 15 C 3.492515 4.064568 4.672473 4.981857 2.769377 16 H 4.724874 5.573501 3.846644 4.972276 5.062210 17 H 4.683526 5.634848 2.625761 4.204347 5.561167 18 H 4.373599 4.972553 5.061919 5.574113 3.846722 19 H 3.852252 4.204849 5.561157 5.635545 2.625965 11 12 13 14 15 11 S 0.000000 12 O 1.439139 0.000000 13 O 1.440694 2.468715 0.000000 14 C 3.748155 3.835621 5.037800 0.000000 15 C 3.747951 3.835270 5.037581 3.097052 0.000000 16 H 4.538362 4.455076 5.904320 1.081530 2.915980 17 H 4.258735 4.346193 5.410954 1.080933 4.176501 18 H 4.537967 4.454400 5.903957 2.915807 1.081531 19 H 4.258622 4.345953 5.410789 4.176503 1.080929 16 17 18 19 16 H 0.000000 17 H 1.805206 0.000000 18 H 2.367648 3.962329 0.000000 19 H 3.962475 5.254919 1.805242 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138682 0.385376 1.221011 2 6 0 -1.247399 -0.026405 0.749689 3 6 0 -1.247511 -0.019991 -0.749680 4 6 0 0.138666 0.395483 -1.217735 5 6 0 0.378792 1.782324 -0.668120 6 6 0 0.378634 1.776709 0.682919 7 1 0 0.532296 2.607307 1.350230 8 1 0 0.339148 0.258724 -2.285483 9 1 0 0.532662 2.618367 -1.328532 10 1 0 0.339233 0.239974 2.287598 11 16 0 1.138576 -0.550968 -0.002329 12 8 0 0.838884 -1.958543 -0.008363 13 8 0 2.523480 -0.153931 -0.000564 14 6 0 -2.267330 -0.319246 -1.549833 15 6 0 -2.267097 -0.332985 1.547188 16 1 0 -3.242119 -0.614954 -1.186447 17 1 0 -2.204220 -0.296359 -2.628679 18 1 0 -3.241700 -0.626059 1.181174 19 1 0 -2.204040 -0.319320 2.626190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5960154 1.0119810 0.9739361 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.0764357017 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_products_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.013555 -0.000027 -0.000294 Ang= -1.55 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) = -0.231009410120E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9993 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 -0.000010533 -0.000015338 0.000014362 2 6 0.000050208 0.000000174 -0.000021360 3 6 0.000037484 0.000029379 -0.000011187 4 6 -0.000010116 -0.000000600 0.000000256 5 6 0.000034264 -0.000014057 0.000021054 6 6 -0.000003022 0.000015169 0.000014397 7 1 -0.000000451 -0.000000412 0.000005371 8 1 -0.000002258 0.000002273 -0.000008438 9 1 -0.000000228 -0.000001153 0.000000427 10 1 -0.000002404 -0.000004495 0.000007415 11 16 -0.000006971 -0.000005263 -0.000017470 12 8 -0.000036932 0.000009699 -0.000029165 13 8 0.000042069 -0.000014200 -0.000007843 14 6 -0.000042104 -0.000017245 0.000009135 15 6 -0.000018244 0.000012789 0.000008634 16 1 -0.000010353 -0.000005186 0.000007831 17 1 -0.000011761 -0.000002113 0.000000809 18 1 -0.000004462 0.000004791 0.000002970 19 1 -0.000004188 0.000005789 0.000002802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050208 RMS 0.000016951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070695 RMS 0.000012032 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 8 11 10 13 12 15 16 14 17 18 19 20 21 22 DE= -1.34D-06 DEPred=-1.47D-06 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-02 DXNew= 2.3784D-01 3.6495D-02 Trust test= 9.13D-01 RLast= 1.22D-02 DXMaxT set to 1.41D-01 ITU= 1 0 1 1 -1 0 -1 -1 0 -1 0 -1 0 -1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00406 0.00559 0.00740 0.01134 0.01803 Eigenvalues --- 0.01829 0.01944 0.02190 0.02535 0.03609 Eigenvalues --- 0.04076 0.04442 0.04541 0.04669 0.04889 Eigenvalues --- 0.06040 0.07178 0.07472 0.08337 0.11644 Eigenvalues --- 0.12115 0.12898 0.13927 0.14993 0.15938 Eigenvalues --- 0.15996 0.15999 0.16039 0.16048 0.17098 Eigenvalues --- 0.18700 0.24172 0.24973 0.27435 0.27737 Eigenvalues --- 0.28700 0.30576 0.30720 0.31263 0.31340 Eigenvalues --- 0.31381 0.31466 0.36834 0.37163 0.37219 Eigenvalues --- 0.37230 0.39327 0.40105 0.62629 0.68777 Eigenvalues --- 0.72629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.94877784D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81087 0.10091 0.06768 0.01873 0.00181 Iteration 1 RMS(Cart)= 0.00023009 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87396 0.00001 0.00007 0.00000 0.00006 2.87402 R2 2.85525 -0.00001 -0.00002 0.00000 -0.00001 2.85524 R3 2.06920 0.00001 0.00001 0.00000 0.00002 2.06922 R4 3.47067 -0.00003 -0.00006 -0.00013 -0.00019 3.47048 R5 2.83342 -0.00001 0.00000 0.00000 0.00000 2.83342 R6 2.51396 -0.00004 0.00000 -0.00008 -0.00007 2.51389 R7 2.87411 -0.00002 -0.00004 -0.00002 -0.00005 2.87406 R8 2.51400 -0.00007 -0.00008 0.00000 -0.00008 2.51391 R9 2.85534 -0.00004 -0.00007 -0.00004 -0.00011 2.85523 R10 2.06921 0.00000 0.00002 -0.00002 0.00000 2.06921 R11 3.47052 -0.00001 0.00009 -0.00011 -0.00002 3.47050 R12 2.55312 0.00000 0.00001 -0.00001 0.00001 2.55312 R13 2.03423 0.00000 0.00000 0.00000 0.00000 2.03424 R14 2.03425 0.00000 0.00001 -0.00001 -0.00001 2.03425 R15 2.71958 -0.00005 -0.00005 -0.00005 -0.00010 2.71947 R16 2.72252 -0.00004 -0.00004 -0.00006 -0.00010 2.72242 R17 2.04379 -0.00001 0.00000 -0.00001 -0.00001 2.04378 R18 2.04267 -0.00001 0.00001 -0.00001 -0.00001 2.04266 R19 2.04380 -0.00001 0.00000 -0.00001 -0.00001 2.04379 R20 2.04266 0.00000 0.00001 -0.00002 -0.00001 2.04265 A1 1.85844 0.00000 -0.00004 0.00003 -0.00001 1.85843 A2 2.01845 0.00001 -0.00007 0.00009 0.00003 2.01847 A3 1.72310 0.00000 0.00003 -0.00004 -0.00001 1.72309 A4 2.02650 0.00001 0.00009 -0.00001 0.00008 2.02658 A5 1.71711 -0.00001 -0.00006 -0.00004 -0.00011 1.71700 A6 2.07306 0.00000 0.00004 -0.00005 -0.00001 2.07305 A7 1.88475 0.00000 0.00004 0.00000 0.00004 1.88479 A8 2.18364 -0.00002 0.00000 -0.00010 -0.00009 2.18355 A9 2.21479 0.00002 -0.00004 0.00010 0.00006 2.21485 A10 1.88477 0.00001 -0.00001 0.00001 0.00001 1.88478 A11 2.21499 -0.00001 0.00001 -0.00004 -0.00003 2.21496 A12 2.18343 0.00000 0.00000 0.00002 0.00002 2.18345 A13 1.85837 0.00000 0.00012 -0.00009 0.00003 1.85841 A14 2.01844 0.00000 0.00001 0.00001 0.00002 2.01847 A15 1.72317 0.00000 -0.00009 0.00001 -0.00008 1.72309 A16 2.02666 0.00000 -0.00006 0.00001 -0.00005 2.02661 A17 1.71707 -0.00001 -0.00004 -0.00001 -0.00005 1.71702 A18 2.07292 0.00001 0.00006 0.00005 0.00012 2.07304 A19 1.93897 0.00001 0.00004 0.00002 0.00006 1.93902 A20 2.10878 0.00000 -0.00003 0.00002 -0.00001 2.10876 A21 2.23539 0.00000 -0.00001 -0.00004 -0.00005 2.23534 A22 1.93904 0.00000 0.00000 0.00000 0.00000 1.93904 A23 2.10879 0.00000 0.00002 -0.00002 0.00000 2.10879 A24 2.23530 0.00000 -0.00002 0.00002 0.00000 2.23530 A25 1.45218 0.00001 0.00003 0.00007 0.00010 1.45228 A26 1.96932 -0.00001 0.00001 -0.00007 -0.00006 1.96927 A27 1.96279 0.00000 -0.00002 0.00006 0.00003 1.96282 A28 1.96914 0.00000 0.00000 0.00005 0.00005 1.96919 A29 1.96293 0.00000 -0.00001 0.00000 -0.00002 1.96292 A30 2.05978 0.00000 0.00001 -0.00007 -0.00006 2.05972 A31 2.15357 -0.00001 0.00001 -0.00005 -0.00004 2.15353 A32 2.15410 -0.00001 0.00001 -0.00005 -0.00003 2.15406 A33 1.97551 0.00001 -0.00002 0.00009 0.00007 1.97558 A34 2.15351 0.00000 0.00000 -0.00001 -0.00001 2.15350 A35 2.15409 -0.00001 0.00002 -0.00005 -0.00003 2.15406 A36 1.97557 0.00001 -0.00002 0.00006 0.00004 1.97561 D1 1.05774 -0.00001 0.00020 -0.00013 0.00008 1.05782 D2 -2.08273 -0.00001 0.00020 -0.00015 0.00006 -2.08267 D3 -2.94552 0.00000 0.00023 -0.00003 0.00020 -2.94532 D4 0.19719 0.00000 0.00024 -0.00005 0.00018 0.19738 D5 -0.71363 0.00001 0.00027 -0.00007 0.00019 -0.71343 D6 2.42909 0.00000 0.00027 -0.00009 0.00018 2.42927 D7 -1.09372 0.00001 0.00014 0.00010 0.00023 -1.09349 D8 2.05834 0.00001 0.00013 0.00008 0.00020 2.05855 D9 2.91412 0.00000 0.00019 -0.00006 0.00014 2.91425 D10 -0.21700 0.00000 0.00018 -0.00008 0.00011 -0.21690 D11 0.68204 0.00000 0.00014 0.00004 0.00018 0.68222 D12 -2.44909 0.00000 0.00013 0.00002 0.00015 -2.44893 D13 0.98353 -0.00001 -0.00010 0.00001 -0.00009 0.98344 D14 -0.97023 -0.00001 -0.00011 -0.00008 -0.00018 -0.97042 D15 2.93031 0.00000 -0.00010 0.00004 -0.00007 2.93024 D16 -0.90534 0.00000 -0.00005 0.00000 -0.00006 -0.90540 D17 -2.85911 -0.00001 -0.00006 -0.00009 -0.00015 -2.85925 D18 1.04144 0.00000 -0.00005 0.00002 -0.00003 1.04141 D19 -3.10530 0.00000 -0.00014 0.00007 -0.00007 -3.10537 D20 1.22412 -0.00001 -0.00015 -0.00002 -0.00016 1.22396 D21 -1.15852 0.00000 -0.00014 0.00009 -0.00005 -1.15857 D22 0.00025 0.00000 -0.00037 0.00014 -0.00023 0.00002 D23 -3.14000 0.00000 -0.00070 0.00025 -0.00046 -3.14046 D24 3.14069 0.00000 -0.00037 0.00016 -0.00021 3.14048 D25 0.00044 0.00000 -0.00070 0.00027 -0.00044 0.00000 D26 -3.13772 0.00000 0.00008 -0.00007 0.00000 -3.13772 D27 -0.00181 0.00000 0.00008 -0.00008 -0.00001 -0.00181 D28 0.00521 0.00000 0.00008 -0.00010 -0.00002 0.00519 D29 3.14112 0.00000 0.00008 -0.00011 -0.00003 3.14109 D30 -1.05805 0.00000 0.00030 -0.00012 0.00018 -1.05787 D31 2.94505 0.00000 0.00028 -0.00007 0.00021 2.94526 D32 0.71328 -0.00001 0.00026 -0.00015 0.00011 0.71339 D33 2.08223 0.00001 0.00063 -0.00022 0.00041 2.08263 D34 -0.19785 0.00000 0.00060 -0.00017 0.00043 -0.19742 D35 -2.42962 0.00000 0.00058 -0.00025 0.00033 -2.42929 D36 -0.00511 0.00000 0.00007 -0.00016 -0.00009 -0.00520 D37 -3.14108 0.00000 0.00011 -0.00014 -0.00003 -3.14111 D38 3.13804 -0.00001 -0.00031 -0.00005 -0.00036 3.13768 D39 0.00207 0.00000 -0.00027 -0.00003 -0.00030 0.00177 D40 1.09341 0.00000 0.00003 0.00010 0.00013 1.09354 D41 -2.05853 0.00000 -0.00005 0.00006 0.00002 -2.05852 D42 -2.91436 0.00000 0.00011 0.00004 0.00015 -2.91421 D43 0.21688 0.00000 0.00003 0.00001 0.00003 0.21691 D44 -0.68239 0.00001 0.00012 0.00011 0.00023 -0.68216 D45 2.44886 0.00000 0.00004 0.00007 0.00011 2.44897 D46 -0.98337 0.00000 -0.00011 0.00006 -0.00005 -0.98342 D47 0.97059 0.00000 -0.00008 0.00002 -0.00007 0.97052 D48 -2.93000 0.00000 -0.00009 -0.00003 -0.00013 -2.93012 D49 0.90544 0.00000 -0.00001 -0.00003 -0.00004 0.90539 D50 2.85939 0.00000 0.00001 -0.00007 -0.00006 2.85933 D51 -1.04119 0.00000 0.00000 -0.00012 -0.00012 -1.04131 D52 3.10549 0.00000 -0.00009 0.00000 -0.00009 3.10541 D53 -1.22374 0.00000 -0.00007 -0.00003 -0.00010 -1.22384 D54 1.15887 -0.00001 -0.00008 -0.00008 -0.00016 1.15871 D55 0.00021 0.00000 -0.00014 -0.00010 -0.00024 -0.00004 D56 3.13038 0.00000 -0.00013 -0.00008 -0.00021 3.13017 D57 -3.13009 0.00000 -0.00006 -0.00006 -0.00012 -3.13021 D58 0.00008 0.00000 -0.00004 -0.00004 -0.00008 -0.00001 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001283 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-3.501942D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5208 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5109 -DE/DX = 0.0 ! ! R3 R(1,10) 1.095 -DE/DX = 0.0 ! ! R4 R(1,11) 1.8366 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4994 -DE/DX = 0.0 ! ! R6 R(2,15) 1.3303 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5209 -DE/DX = 0.0 ! ! R8 R(3,14) 1.3303 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.511 -DE/DX = 0.0 ! ! R10 R(4,8) 1.095 -DE/DX = 0.0 ! ! R11 R(4,11) 1.8365 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3511 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0765 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0765 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4391 -DE/DX = 0.0 ! ! R16 R(11,13) 1.4407 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0815 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0809 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0815 -DE/DX = 0.0 ! ! R20 R(15,19) 1.0809 -DE/DX = 0.0 ! ! A1 A(2,1,6) 106.481 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.6485 -DE/DX = 0.0 ! ! A3 A(2,1,11) 98.7266 -DE/DX = 0.0 ! ! A4 A(6,1,10) 116.1097 -DE/DX = 0.0 ! ! A5 A(6,1,11) 98.3831 -DE/DX = 0.0 ! ! A6 A(10,1,11) 118.7773 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.988 -DE/DX = 0.0 ! ! A8 A(1,2,15) 125.1136 -DE/DX = 0.0 ! ! A9 A(3,2,15) 126.8984 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.9895 -DE/DX = 0.0 ! ! A11 A(2,3,14) 126.9093 -DE/DX = 0.0 ! ! A12 A(4,3,14) 125.1011 -DE/DX = 0.0 ! ! A13 A(3,4,5) 106.477 -DE/DX = 0.0 ! ! A14 A(3,4,8) 115.6483 -DE/DX = 0.0 ! ! A15 A(3,4,11) 98.7301 -DE/DX = 0.0 ! ! A16 A(5,4,8) 116.1191 -DE/DX = 0.0 ! ! A17 A(5,4,11) 98.3811 -DE/DX = 0.0 ! ! A18 A(8,4,11) 118.7696 -DE/DX = 0.0 ! ! A19 A(4,5,6) 111.0947 -DE/DX = 0.0 ! ! A20 A(4,5,9) 120.824 -DE/DX = 0.0 ! ! A21 A(6,5,9) 128.0782 -DE/DX = 0.0 ! ! A22 A(1,6,5) 111.0987 -DE/DX = 0.0 ! ! A23 A(1,6,7) 120.8246 -DE/DX = 0.0 ! ! A24 A(5,6,7) 128.0735 -DE/DX = 0.0 ! ! A25 A(1,11,4) 83.2037 -DE/DX = 0.0 ! ! A26 A(1,11,12) 112.834 -DE/DX = 0.0 ! ! A27 A(1,11,13) 112.4593 -DE/DX = 0.0 ! ! A28 A(4,11,12) 112.8234 -DE/DX = 0.0 ! ! A29 A(4,11,13) 112.4677 -DE/DX = 0.0 ! ! A30 A(12,11,13) 118.0167 -DE/DX = 0.0 ! ! A31 A(3,14,16) 123.3903 -DE/DX = 0.0 ! ! A32 A(3,14,17) 123.4206 -DE/DX = 0.0 ! ! A33 A(16,14,17) 113.1884 -DE/DX = 0.0 ! ! A34 A(2,15,18) 123.387 -DE/DX = 0.0 ! ! A35 A(2,15,19) 123.4204 -DE/DX = 0.0 ! ! A36 A(18,15,19) 113.192 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 60.6042 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -119.3314 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -168.766 -DE/DX = 0.0 ! ! D4 D(10,1,2,15) 11.2984 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -40.8878 -DE/DX = 0.0 ! ! D6 D(11,1,2,15) 139.1766 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -62.6655 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 117.9344 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) 166.9666 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) -12.4334 -DE/DX = 0.0 ! ! D11 D(11,1,6,5) 39.0778 -DE/DX = 0.0 ! ! D12 D(11,1,6,7) -140.3222 -DE/DX = 0.0 ! ! D13 D(2,1,11,4) 56.352 -DE/DX = 0.0 ! ! D14 D(2,1,11,12) -55.5903 -DE/DX = 0.0 ! ! D15 D(2,1,11,13) 167.8944 -DE/DX = 0.0 ! ! D16 D(6,1,11,4) -51.8724 -DE/DX = 0.0 ! ! D17 D(6,1,11,12) -163.8147 -DE/DX = 0.0 ! ! D18 D(6,1,11,13) 59.6699 -DE/DX = 0.0 ! ! D19 D(10,1,11,4) -177.9205 -DE/DX = 0.0 ! ! D20 D(10,1,11,12) 70.1372 -DE/DX = 0.0 ! ! D21 D(10,1,11,13) -66.3782 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 0.0143 -DE/DX = 0.0 ! ! D23 D(1,2,3,14) -179.9088 -DE/DX = 0.0 ! ! D24 D(15,2,3,4) 179.9484 -DE/DX = 0.0 ! ! D25 D(15,2,3,14) 0.0253 -DE/DX = 0.0 ! ! D26 D(1,2,15,18) -179.7784 -DE/DX = 0.0 ! ! D27 D(1,2,15,19) -0.1035 -DE/DX = 0.0 ! ! D28 D(3,2,15,18) 0.2982 -DE/DX = 0.0 ! ! D29 D(3,2,15,19) 179.9731 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) -60.622 -DE/DX = 0.0 ! ! D31 D(2,3,4,8) 168.7391 -DE/DX = 0.0 ! ! D32 D(2,3,4,11) 40.8682 -DE/DX = 0.0 ! ! D33 D(14,3,4,5) 119.3029 -DE/DX = 0.0 ! ! D34 D(14,3,4,8) -11.3361 -DE/DX = 0.0 ! ! D35 D(14,3,4,11) -139.2069 -DE/DX = 0.0 ! ! D36 D(2,3,14,16) -0.2929 -DE/DX = 0.0 ! ! D37 D(2,3,14,17) -179.9705 -DE/DX = 0.0 ! ! D38 D(4,3,14,16) 179.7965 -DE/DX = 0.0 ! ! D39 D(4,3,14,17) 0.1189 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 62.6477 -DE/DX = 0.0 ! ! D41 D(3,4,5,9) -117.9453 -DE/DX = 0.0 ! ! D42 D(8,4,5,6) -166.9808 -DE/DX = 0.0 ! ! D43 D(8,4,5,9) 12.4262 -DE/DX = 0.0 ! ! D44 D(11,4,5,6) -39.0978 -DE/DX = 0.0 ! ! D45 D(11,4,5,9) 140.3092 -DE/DX = 0.0 ! ! D46 D(3,4,11,1) -56.3429 -DE/DX = 0.0 ! ! D47 D(3,4,11,12) 55.6105 -DE/DX = 0.0 ! ! D48 D(3,4,11,13) -167.8765 -DE/DX = 0.0 ! ! D49 D(5,4,11,1) 51.8777 -DE/DX = 0.0 ! ! D50 D(5,4,11,12) 163.831 -DE/DX = 0.0 ! ! D51 D(5,4,11,13) -59.6559 -DE/DX = 0.0 ! ! D52 D(8,4,11,1) 177.9318 -DE/DX = 0.0 ! ! D53 D(8,4,11,12) -70.1149 -DE/DX = 0.0 ! ! D54 D(8,4,11,13) 66.3982 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) 0.0119 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) 179.3574 -DE/DX = 0.0 ! ! D57 D(9,5,6,1) -179.3412 -DE/DX = 0.0 ! ! D58 D(9,5,6,7) 0.0044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.090113 -1.542963 0.373180 2 6 0 -2.626280 -1.604275 -0.034699 3 6 0 -2.047984 -0.228220 0.107399 4 6 0 -3.149472 0.695160 0.604667 5 6 0 -4.237195 0.668126 -0.443758 6 6 0 -4.758161 -0.571819 -0.572081 7 1 0 -5.548380 -0.895282 -1.227624 8 1 0 -2.823337 1.686718 0.935470 9 1 0 -4.515441 1.563202 -0.973103 10 1 0 -4.587347 -2.510083 0.501258 11 16 0 -3.927962 -0.432736 1.827207 12 8 0 -2.994456 -0.925998 2.805153 13 8 0 -5.201490 0.054228 2.292602 14 6 0 -0.797003 0.143294 -0.151164 15 6 0 -1.991261 -2.699163 -0.444275 16 1 0 -0.033935 -0.538479 -0.501333 17 1 0 -0.439055 1.155752 -0.027803 18 1 0 -0.946814 -2.711605 -0.724783 19 1 0 -2.465418 -3.667140 -0.525548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520832 0.000000 3 C 2.443251 1.499382 0.000000 4 C 2.438767 2.443342 1.520915 0.000000 5 C 2.361765 2.815348 2.428961 1.510982 0.000000 6 C 1.510936 2.428922 2.815105 2.361748 1.351051 7 H 2.260223 3.234873 3.805264 3.411972 2.185841 8 H 3.514502 3.436669 2.225727 1.094980 2.222339 9 H 3.411985 3.805580 3.234968 2.260248 1.076470 10 H 1.094974 2.225651 3.436625 3.514508 3.334168 11 S 1.836597 2.556086 2.556146 1.836519 2.542598 12 O 2.737810 2.942851 2.942886 2.737576 3.826363 13 O 2.733195 3.846904 3.847010 2.733257 2.965536 14 C 3.736705 2.532551 1.330349 2.531787 3.492274 15 C 2.531839 1.330331 2.532415 3.736732 4.047574 16 H 4.269231 2.841465 2.126784 3.528693 4.373397 17 H 4.557858 3.521612 2.126572 2.821086 3.851839 18 H 3.528679 2.126735 2.841180 4.269097 4.725268 19 H 2.821254 2.126551 3.521511 4.557957 4.684059 6 7 8 9 10 6 C 0.000000 7 H 1.076481 0.000000 8 H 3.334253 4.332616 0.000000 9 H 2.185874 2.678785 2.553648 0.000000 10 H 2.222184 2.553468 4.573119 4.332501 0.000000 11 S 2.542667 3.488795 2.550976 3.488643 2.551138 12 O 3.826462 4.773548 3.217341 4.773335 3.217851 13 O 2.965617 3.662498 3.187859 3.662307 3.187754 14 C 4.047139 4.981264 2.769288 4.064296 4.672555 15 C 3.492515 4.064568 4.672473 4.981857 2.769377 16 H 4.724874 5.573501 3.846644 4.972276 5.062210 17 H 4.683526 5.634848 2.625761 4.204347 5.561167 18 H 4.373599 4.972553 5.061919 5.574113 3.846722 19 H 3.852252 4.204849 5.561157 5.635545 2.625965 11 12 13 14 15 11 S 0.000000 12 O 1.439139 0.000000 13 O 1.440694 2.468715 0.000000 14 C 3.748155 3.835621 5.037800 0.000000 15 C 3.747951 3.835270 5.037581 3.097052 0.000000 16 H 4.538362 4.455076 5.904320 1.081530 2.915980 17 H 4.258735 4.346193 5.410954 1.080933 4.176501 18 H 4.537967 4.454400 5.903957 2.915807 1.081531 19 H 4.258622 4.345953 5.410789 4.176503 1.080929 16 17 18 19 16 H 0.000000 17 H 1.805206 0.000000 18 H 2.367648 3.962329 0.000000 19 H 3.962475 5.254919 1.805242 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138682 0.385376 1.221011 2 6 0 -1.247399 -0.026405 0.749689 3 6 0 -1.247511 -0.019991 -0.749680 4 6 0 0.138666 0.395483 -1.217735 5 6 0 0.378792 1.782324 -0.668120 6 6 0 0.378634 1.776709 0.682919 7 1 0 0.532296 2.607307 1.350230 8 1 0 0.339148 0.258724 -2.285483 9 1 0 0.532662 2.618367 -1.328532 10 1 0 0.339233 0.239974 2.287598 11 16 0 1.138576 -0.550968 -0.002329 12 8 0 0.838884 -1.958543 -0.008363 13 8 0 2.523480 -0.153931 -0.000564 14 6 0 -2.267330 -0.319246 -1.549833 15 6 0 -2.267097 -0.332985 1.547188 16 1 0 -3.242119 -0.614954 -1.186447 17 1 0 -2.204220 -0.296359 -2.628679 18 1 0 -3.241700 -0.626059 1.181174 19 1 0 -2.204040 -0.319320 2.626190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5960154 1.0119810 0.9739361 ********************************************************************** 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 -- -1.20703 -1.11621 -1.06855 -1.01442 -0.99090 Alpha occ. eigenvalues -- -0.89253 -0.88940 -0.78558 -0.72849 -0.72223 Alpha occ. eigenvalues -- -0.65188 -0.64570 -0.60784 -0.57641 -0.56061 Alpha occ. eigenvalues -- -0.55332 -0.53201 -0.52832 -0.51726 -0.51109 Alpha occ. eigenvalues -- -0.47354 -0.46334 -0.45032 -0.43593 -0.43059 Alpha occ. eigenvalues -- -0.42148 -0.41255 -0.38313 -0.36096 Alpha virt. eigenvalues -- -0.01132 0.00982 0.01098 0.05088 0.08834 Alpha virt. eigenvalues -- 0.09103 0.10563 0.11556 0.12177 0.13339 Alpha virt. eigenvalues -- 0.13827 0.14035 0.17702 0.18807 0.19267 Alpha virt. eigenvalues -- 0.19610 0.20043 0.20525 0.20529 0.20686 Alpha virt. eigenvalues -- 0.21344 0.21608 0.22474 0.30447 0.30927 Alpha virt. eigenvalues -- 0.31463 0.32905 0.34965 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.564571 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937138 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937096 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.564589 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.127211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127182 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.836258 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.802446 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.836253 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.802447 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.693412 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.865293 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.868866 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.348402 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.348378 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834533 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.835698 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834527 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 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.835700 Mulliken charges: 1 1 C -0.564571 2 C 0.062862 3 C 0.062904 4 C -0.564589 5 C -0.127211 6 C -0.127182 7 H 0.163742 8 H 0.197554 9 H 0.163747 10 H 0.197553 11 S 2.306588 12 O -0.865293 13 O -0.868866 14 C -0.348402 15 C -0.348378 16 H 0.165467 17 H 0.164302 18 H 0.165473 19 H 0.164300 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.367018 2 C 0.062862 3 C 0.062904 4 C -0.367035 5 C 0.036536 6 C 0.036561 11 S 2.306588 12 O -0.865293 13 O -0.868866 14 C -0.018633 15 C -0.018605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2118 Y= 2.2872 Z= 0.0132 Tot= 3.9430 N-N= 3.520764357017D+02 E-N=-6.316980856388D+02 KE=-3.463776625949D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H8O2S1|WM1415|15-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-4.0901126102,-1.5429625703,0.3731803128|C,-2.626 2803381,-1.604274983,-0.0346990305|C,-2.0479840262,-0.2282196755,0.107 3990526|C,-3.149472274,0.6951602507,0.6046666937|C,-4.237194633,0.6681 262985,-0.4437580027|C,-4.7581613757,-0.5718193652,-0.5720806683|H,-5. 548379999,-0.8952823389,-1.2276237296|H,-2.8233371928,1.6867181125,0.9 354696255|H,-4.515440958,1.563201737,-0.9731026039|H,-4.5873474561,-2. 5100834158,0.5012578208|S,-3.9279624842,-0.4327355995,1.8272068523|O,- 2.9944556273,-0.9259976971,2.805153225|O,-5.2014900672,0.054227955,2.2 926018797|C,-0.7970034258,0.1432940959,-0.1511637783|C,-1.9912612882,- 2.6991632361,-0.4442747705|H,-0.0339351463,-0.5384791597,-0.5013326628 |H,-0.4390549563,1.1557515043,-0.0278026589|H,-0.9468144466,-2.7116050 705,-0.7247832379|H,-2.4654179549,-3.6671395023,-0.5255476391||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0231009|RMSD=6.107e-009|RMSF=1.695e- 005|Dipole=0.5331732,-0.0751812,-1.4548444|PG=C01 [X(C8H8O2S1)]||@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 19:42:58 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_products_opt_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.0901126102,-1.5429625703,0.3731803128 C,0,-2.6262803381,-1.604274983,-0.0346990305 C,0,-2.0479840262,-0.2282196755,0.1073990526 C,0,-3.149472274,0.6951602507,0.6046666937 C,0,-4.237194633,0.6681262985,-0.4437580027 C,0,-4.7581613757,-0.5718193652,-0.5720806683 H,0,-5.548379999,-0.8952823389,-1.2276237296 H,0,-2.8233371928,1.6867181125,0.9354696255 H,0,-4.515440958,1.563201737,-0.9731026039 H,0,-4.5873474561,-2.5100834158,0.5012578208 S,0,-3.9279624842,-0.4327355995,1.8272068523 O,0,-2.9944556273,-0.9259976971,2.805153225 O,0,-5.2014900672,0.054227955,2.2926018797 C,0,-0.7970034258,0.1432940959,-0.1511637783 C,0,-1.9912612882,-2.6991632361,-0.4442747705 H,0,-0.0339351463,-0.5384791597,-0.5013326628 H,0,-0.4390549563,1.1557515043,-0.0278026589 H,0,-0.9468144466,-2.7116050705,-0.7247832379 H,0,-2.4654179549,-3.6671395023,-0.5255476391 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5208 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5109 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.095 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.8366 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4994 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.3303 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5209 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.3303 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.511 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.095 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.8365 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3511 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0765 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.0765 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.4391 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.4407 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0815 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0809 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0815 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.0809 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 106.481 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 115.6485 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 98.7266 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 116.1097 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 98.3831 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 118.7773 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.988 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 125.1136 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 126.8984 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 107.9895 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 126.9093 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 125.1011 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 106.477 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 115.6483 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 98.7301 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 116.1191 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 98.3811 calculate D2E/DX2 analytically ! ! A18 A(8,4,11) 118.7696 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 111.0947 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 120.824 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 128.0782 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 111.0987 calculate D2E/DX2 analytically ! ! A23 A(1,6,7) 120.8246 calculate D2E/DX2 analytically ! ! A24 A(5,6,7) 128.0735 calculate D2E/DX2 analytically ! ! A25 A(1,11,4) 83.2037 calculate D2E/DX2 analytically ! ! A26 A(1,11,12) 112.834 calculate D2E/DX2 analytically ! ! A27 A(1,11,13) 112.4593 calculate D2E/DX2 analytically ! ! A28 A(4,11,12) 112.8234 calculate D2E/DX2 analytically ! ! A29 A(4,11,13) 112.4677 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 118.0167 calculate D2E/DX2 analytically ! ! A31 A(3,14,16) 123.3903 calculate D2E/DX2 analytically ! ! A32 A(3,14,17) 123.4206 calculate D2E/DX2 analytically ! ! A33 A(16,14,17) 113.1884 calculate D2E/DX2 analytically ! ! A34 A(2,15,18) 123.387 calculate D2E/DX2 analytically ! ! A35 A(2,15,19) 123.4204 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 113.192 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 60.6042 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) -119.3314 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -168.766 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,15) 11.2984 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) -40.8878 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,15) 139.1766 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -62.6655 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 117.9344 calculate D2E/DX2 analytically ! ! D9 D(10,1,6,5) 166.9666 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,7) -12.4334 calculate D2E/DX2 analytically ! ! D11 D(11,1,6,5) 39.0778 calculate D2E/DX2 analytically ! ! D12 D(11,1,6,7) -140.3222 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,4) 56.352 calculate D2E/DX2 analytically ! ! D14 D(2,1,11,12) -55.5903 calculate D2E/DX2 analytically ! ! D15 D(2,1,11,13) 167.8944 calculate D2E/DX2 analytically ! ! D16 D(6,1,11,4) -51.8724 calculate D2E/DX2 analytically ! ! D17 D(6,1,11,12) -163.8147 calculate D2E/DX2 analytically ! ! D18 D(6,1,11,13) 59.6699 calculate D2E/DX2 analytically ! ! D19 D(10,1,11,4) -177.9205 calculate D2E/DX2 analytically ! ! D20 D(10,1,11,12) 70.1372 calculate D2E/DX2 analytically ! ! D21 D(10,1,11,13) -66.3782 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 0.0143 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,14) -179.9088 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,4) 179.9484 calculate D2E/DX2 analytically ! ! D25 D(15,2,3,14) 0.0253 calculate D2E/DX2 analytically ! ! D26 D(1,2,15,18) -179.7784 calculate D2E/DX2 analytically ! ! D27 D(1,2,15,19) -0.1035 calculate D2E/DX2 analytically ! ! D28 D(3,2,15,18) 0.2982 calculate D2E/DX2 analytically ! ! D29 D(3,2,15,19) 179.9731 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,5) -60.622 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,8) 168.7391 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,11) 40.8682 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,5) 119.3029 calculate D2E/DX2 analytically ! ! D34 D(14,3,4,8) -11.3361 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,11) -139.2069 calculate D2E/DX2 analytically ! ! D36 D(2,3,14,16) -0.2929 calculate D2E/DX2 analytically ! ! D37 D(2,3,14,17) -179.9705 calculate D2E/DX2 analytically ! ! D38 D(4,3,14,16) 179.7965 calculate D2E/DX2 analytically ! ! D39 D(4,3,14,17) 0.1189 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,6) 62.6477 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,9) -117.9453 calculate D2E/DX2 analytically ! ! D42 D(8,4,5,6) -166.9808 calculate D2E/DX2 analytically ! ! D43 D(8,4,5,9) 12.4262 calculate D2E/DX2 analytically ! ! D44 D(11,4,5,6) -39.0978 calculate D2E/DX2 analytically ! ! D45 D(11,4,5,9) 140.3092 calculate D2E/DX2 analytically ! ! D46 D(3,4,11,1) -56.3429 calculate D2E/DX2 analytically ! ! D47 D(3,4,11,12) 55.6105 calculate D2E/DX2 analytically ! ! D48 D(3,4,11,13) -167.8765 calculate D2E/DX2 analytically ! ! D49 D(5,4,11,1) 51.8777 calculate D2E/DX2 analytically ! ! D50 D(5,4,11,12) 163.831 calculate D2E/DX2 analytically ! ! D51 D(5,4,11,13) -59.6559 calculate D2E/DX2 analytically ! ! D52 D(8,4,11,1) 177.9318 calculate D2E/DX2 analytically ! ! D53 D(8,4,11,12) -70.1149 calculate D2E/DX2 analytically ! ! D54 D(8,4,11,13) 66.3982 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,1) 0.0119 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,7) 179.3574 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,1) -179.3412 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,7) 0.0044 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 -4.090113 -1.542963 0.373180 2 6 0 -2.626280 -1.604275 -0.034699 3 6 0 -2.047984 -0.228220 0.107399 4 6 0 -3.149472 0.695160 0.604667 5 6 0 -4.237195 0.668126 -0.443758 6 6 0 -4.758161 -0.571819 -0.572081 7 1 0 -5.548380 -0.895282 -1.227624 8 1 0 -2.823337 1.686718 0.935470 9 1 0 -4.515441 1.563202 -0.973103 10 1 0 -4.587347 -2.510083 0.501258 11 16 0 -3.927962 -0.432736 1.827207 12 8 0 -2.994456 -0.925998 2.805153 13 8 0 -5.201490 0.054228 2.292602 14 6 0 -0.797003 0.143294 -0.151164 15 6 0 -1.991261 -2.699163 -0.444275 16 1 0 -0.033935 -0.538479 -0.501333 17 1 0 -0.439055 1.155752 -0.027803 18 1 0 -0.946814 -2.711605 -0.724783 19 1 0 -2.465418 -3.667140 -0.525548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520832 0.000000 3 C 2.443251 1.499382 0.000000 4 C 2.438767 2.443342 1.520915 0.000000 5 C 2.361765 2.815348 2.428961 1.510982 0.000000 6 C 1.510936 2.428922 2.815105 2.361748 1.351051 7 H 2.260223 3.234873 3.805264 3.411972 2.185841 8 H 3.514502 3.436669 2.225727 1.094980 2.222339 9 H 3.411985 3.805580 3.234968 2.260248 1.076470 10 H 1.094974 2.225651 3.436625 3.514508 3.334168 11 S 1.836597 2.556086 2.556146 1.836519 2.542598 12 O 2.737810 2.942851 2.942886 2.737576 3.826363 13 O 2.733195 3.846904 3.847010 2.733257 2.965536 14 C 3.736705 2.532551 1.330349 2.531787 3.492274 15 C 2.531839 1.330331 2.532415 3.736732 4.047574 16 H 4.269231 2.841465 2.126784 3.528693 4.373397 17 H 4.557858 3.521612 2.126572 2.821086 3.851839 18 H 3.528679 2.126735 2.841180 4.269097 4.725268 19 H 2.821254 2.126551 3.521511 4.557957 4.684059 6 7 8 9 10 6 C 0.000000 7 H 1.076481 0.000000 8 H 3.334253 4.332616 0.000000 9 H 2.185874 2.678785 2.553648 0.000000 10 H 2.222184 2.553468 4.573119 4.332501 0.000000 11 S 2.542667 3.488795 2.550976 3.488643 2.551138 12 O 3.826462 4.773548 3.217341 4.773335 3.217851 13 O 2.965617 3.662498 3.187859 3.662307 3.187754 14 C 4.047139 4.981264 2.769288 4.064296 4.672555 15 C 3.492515 4.064568 4.672473 4.981857 2.769377 16 H 4.724874 5.573501 3.846644 4.972276 5.062210 17 H 4.683526 5.634848 2.625761 4.204347 5.561167 18 H 4.373599 4.972553 5.061919 5.574113 3.846722 19 H 3.852252 4.204849 5.561157 5.635545 2.625965 11 12 13 14 15 11 S 0.000000 12 O 1.439139 0.000000 13 O 1.440694 2.468715 0.000000 14 C 3.748155 3.835621 5.037800 0.000000 15 C 3.747951 3.835270 5.037581 3.097052 0.000000 16 H 4.538362 4.455076 5.904320 1.081530 2.915980 17 H 4.258735 4.346193 5.410954 1.080933 4.176501 18 H 4.537967 4.454400 5.903957 2.915807 1.081531 19 H 4.258622 4.345953 5.410789 4.176503 1.080929 16 17 18 19 16 H 0.000000 17 H 1.805206 0.000000 18 H 2.367648 3.962329 0.000000 19 H 3.962475 5.254919 1.805242 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138682 0.385376 1.221011 2 6 0 -1.247399 -0.026405 0.749689 3 6 0 -1.247511 -0.019991 -0.749680 4 6 0 0.138666 0.395483 -1.217735 5 6 0 0.378792 1.782324 -0.668120 6 6 0 0.378634 1.776709 0.682919 7 1 0 0.532296 2.607307 1.350230 8 1 0 0.339148 0.258724 -2.285483 9 1 0 0.532662 2.618367 -1.328532 10 1 0 0.339233 0.239974 2.287598 11 16 0 1.138576 -0.550968 -0.002329 12 8 0 0.838884 -1.958543 -0.008363 13 8 0 2.523480 -0.153931 -0.000564 14 6 0 -2.267330 -0.319246 -1.549833 15 6 0 -2.267097 -0.332985 1.547188 16 1 0 -3.242119 -0.614954 -1.186447 17 1 0 -2.204220 -0.296359 -2.628679 18 1 0 -3.241700 -0.626059 1.181174 19 1 0 -2.204040 -0.319320 2.626190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5960154 1.0119810 0.9739361 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.0764357017 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Second fragment\Chelotropic\second_chelo_products_opt_PM6.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) = -0.231009410135E-01 A.U. after 2 cycles NFock= 1 Conv=0.70D-09 -V/T= 0.9993 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=2.18D-01 Max=3.45D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.08D-02 Max=4.53D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.81D-03 Max=7.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.63D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=4.10D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=8.80D-05 Max=8.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-05 Max=1.10D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.89D-06 Max=3.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=5.56D-07 Max=4.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 4 RMS=1.11D-07 Max=9.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.81D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.03D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 83.76 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 -- -1.20703 -1.11621 -1.06855 -1.01442 -0.99090 Alpha occ. eigenvalues -- -0.89253 -0.88940 -0.78558 -0.72849 -0.72223 Alpha occ. eigenvalues -- -0.65188 -0.64570 -0.60784 -0.57641 -0.56061 Alpha occ. eigenvalues -- -0.55332 -0.53201 -0.52832 -0.51726 -0.51109 Alpha occ. eigenvalues -- -0.47354 -0.46334 -0.45032 -0.43593 -0.43059 Alpha occ. eigenvalues -- -0.42148 -0.41255 -0.38313 -0.36096 Alpha virt. eigenvalues -- -0.01132 0.00982 0.01098 0.05088 0.08834 Alpha virt. eigenvalues -- 0.09103 0.10563 0.11556 0.12177 0.13339 Alpha virt. eigenvalues -- 0.13827 0.14035 0.17702 0.18807 0.19267 Alpha virt. eigenvalues -- 0.19610 0.20043 0.20525 0.20529 0.20686 Alpha virt. eigenvalues -- 0.21344 0.21608 0.22474 0.30447 0.30927 Alpha virt. eigenvalues -- 0.31463 0.32905 0.34965 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.564571 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937138 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937096 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.564589 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.127211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127182 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.836258 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.802446 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.836253 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.802447 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.693412 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.865293 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.868866 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.348402 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.348378 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834533 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.835698 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834527 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 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.835700 Mulliken charges: 1 1 C -0.564571 2 C 0.062862 3 C 0.062904 4 C -0.564589 5 C -0.127211 6 C -0.127182 7 H 0.163742 8 H 0.197554 9 H 0.163747 10 H 0.197553 11 S 2.306588 12 O -0.865293 13 O -0.868866 14 C -0.348402 15 C -0.348378 16 H 0.165467 17 H 0.164302 18 H 0.165473 19 H 0.164300 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.367018 2 C 0.062862 3 C 0.062904 4 C -0.367035 5 C 0.036536 6 C 0.036561 11 S 2.306588 12 O -0.865293 13 O -0.868866 14 C -0.018633 15 C -0.018605 APT charges: 1 1 C -0.748949 2 C 0.149122 3 C 0.149159 4 C -0.748765 5 C -0.108182 6 C -0.108245 7 H 0.190303 8 H 0.215094 9 H 0.190317 10 H 0.215148 11 S 3.093642 12 O -1.158725 13 O -1.193138 14 C -0.464583 15 C -0.464547 16 H 0.180597 17 H 0.215583 18 H 0.180591 19 H 0.215586 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.533801 2 C 0.149122 3 C 0.149159 4 C -0.533670 5 C 0.082135 6 C 0.082058 11 S 3.093642 12 O -1.158725 13 O -1.193138 14 C -0.068404 15 C -0.068370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2118 Y= 2.2872 Z= 0.0132 Tot= 3.9430 N-N= 3.520764357017D+02 E-N=-6.316980856442D+02 KE=-3.463776625908D+01 Exact polarizability: 90.533 14.065 63.393 0.055 -0.163 97.358 Approx polarizability: 64.394 13.790 48.151 0.056 -0.117 72.990 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0935 -0.0569 -0.0033 2.5427 3.2149 3.3654 Low frequencies --- 86.7051 138.8306 174.6866 Diagonal vibrational polarizability: 41.1383875 31.2578748 36.1347124 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 -- 86.7051 138.8306 174.6866 Red. masses -- 3.7064 5.5065 10.2827 Frc consts -- 0.0164 0.0625 0.1849 IR Inten -- 0.5078 3.8572 0.1685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.02 -0.03 -0.13 0.00 -0.01 -0.06 0.05 2 6 0.02 -0.04 -0.01 -0.05 -0.04 0.00 -0.01 -0.02 -0.03 3 6 -0.02 0.04 -0.01 -0.05 -0.04 0.00 0.01 0.02 -0.03 4 6 0.01 -0.07 -0.02 -0.03 -0.13 0.00 0.01 0.06 0.05 5 6 0.02 -0.04 -0.10 -0.03 -0.12 0.00 0.00 0.03 0.16 6 6 -0.02 0.04 -0.10 -0.03 -0.12 0.00 0.00 -0.04 0.16 7 1 -0.04 0.08 -0.15 -0.04 -0.12 0.00 -0.02 -0.07 0.21 8 1 0.02 -0.14 -0.01 -0.03 -0.14 0.00 0.06 0.17 0.04 9 1 0.04 -0.08 -0.15 -0.04 -0.12 0.00 0.02 0.07 0.21 10 1 -0.02 0.14 -0.01 -0.03 -0.14 0.00 -0.06 -0.17 0.04 11 16 0.00 0.00 0.04 0.06 -0.04 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.14 0.31 -0.09 0.00 0.00 0.00 0.48 13 8 0.00 0.00 0.02 0.00 0.19 0.00 0.00 0.00 -0.56 14 6 -0.09 0.28 -0.01 -0.13 0.22 0.01 0.08 0.00 -0.12 15 6 0.09 -0.28 -0.01 -0.13 0.22 -0.01 -0.08 0.00 -0.12 16 1 -0.13 0.41 0.00 -0.18 0.38 0.01 0.07 -0.06 -0.20 17 1 -0.12 0.36 -0.01 -0.16 0.30 0.01 0.17 0.05 -0.11 18 1 0.13 -0.41 0.00 -0.18 0.38 -0.01 -0.07 0.07 -0.20 19 1 0.12 -0.36 -0.01 -0.16 0.30 -0.01 -0.17 -0.05 -0.11 4 5 6 A A A Frequencies -- 237.7417 291.6603 345.4146 Red. masses -- 4.1449 2.7610 4.3322 Frc consts -- 0.1380 0.1384 0.3045 IR Inten -- 12.3518 2.8329 32.8765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.01 0.02 0.01 0.01 0.04 -0.10 -0.10 2 6 -0.06 0.10 0.00 0.04 -0.01 0.00 0.04 -0.02 -0.16 3 6 -0.06 0.10 0.00 0.04 -0.01 0.00 -0.04 0.03 -0.16 4 6 -0.06 0.02 -0.01 0.02 0.01 -0.01 -0.04 0.10 -0.10 5 6 0.25 -0.03 0.00 0.00 0.01 0.00 -0.07 0.07 0.06 6 6 0.25 -0.03 0.00 0.00 0.01 0.00 0.07 -0.07 0.06 7 1 0.50 -0.08 0.00 -0.02 0.02 0.00 0.17 -0.15 0.14 8 1 -0.09 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.24 -0.10 9 1 0.50 -0.08 0.00 -0.02 0.02 0.00 -0.17 0.15 0.15 10 1 -0.09 0.00 0.01 0.01 0.01 0.01 0.01 -0.24 -0.10 11 16 -0.07 -0.01 0.00 0.05 0.02 0.00 0.00 0.00 -0.07 12 8 0.09 -0.04 0.00 -0.01 0.04 0.00 0.00 0.00 0.21 13 8 -0.12 0.18 0.00 0.08 -0.07 0.00 0.00 0.00 0.19 14 6 -0.04 -0.12 0.05 -0.13 -0.03 0.22 -0.16 -0.05 0.00 15 6 -0.04 -0.12 -0.05 -0.13 -0.02 -0.22 0.16 0.05 0.00 16 1 0.00 -0.17 0.10 -0.04 -0.01 0.47 -0.06 -0.13 0.22 17 1 -0.06 -0.25 0.05 -0.39 -0.08 0.21 -0.39 -0.05 -0.01 18 1 0.00 -0.17 -0.10 -0.04 0.00 -0.47 0.06 0.13 0.22 19 1 -0.06 -0.25 -0.05 -0.39 -0.08 -0.21 0.39 0.05 -0.01 7 8 9 A A A Frequencies -- 364.3082 392.9948 401.7833 Red. masses -- 9.4097 2.4942 6.1014 Frc consts -- 0.7358 0.2270 0.5803 IR Inten -- 33.1917 2.5274 17.0892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.13 -0.05 -0.08 -0.02 -0.02 -0.14 -0.02 -0.03 2 6 -0.11 0.24 0.00 -0.04 -0.03 -0.06 -0.18 -0.06 0.00 3 6 -0.11 0.24 0.01 0.04 0.03 -0.06 -0.18 -0.06 0.00 4 6 -0.07 0.13 0.05 0.08 0.02 -0.02 -0.14 -0.03 0.03 5 6 -0.10 0.15 0.00 0.21 -0.02 0.02 0.11 -0.07 0.00 6 6 -0.10 0.15 0.00 -0.21 0.02 0.02 0.11 -0.07 0.00 7 1 -0.18 0.15 0.02 -0.54 0.05 0.05 0.37 -0.12 0.00 8 1 -0.06 0.14 0.05 0.10 0.01 -0.02 -0.23 -0.08 0.01 9 1 -0.18 0.15 -0.02 0.54 -0.05 0.05 0.37 -0.12 0.00 10 1 -0.06 0.14 -0.05 -0.10 -0.01 -0.02 -0.23 -0.08 -0.01 11 16 -0.03 -0.07 0.00 0.00 0.00 0.00 0.11 0.15 0.00 12 8 0.45 -0.19 0.00 0.00 0.00 -0.02 0.01 0.20 0.00 13 8 0.05 -0.35 0.00 0.00 0.00 -0.04 0.23 -0.18 0.00 14 6 -0.01 -0.06 -0.02 -0.04 -0.02 0.07 -0.11 -0.03 -0.12 15 6 -0.01 -0.06 0.02 0.04 0.02 0.07 -0.11 -0.03 0.12 16 1 -0.01 -0.07 -0.04 0.03 -0.05 0.25 -0.15 -0.06 -0.27 17 1 0.09 -0.30 -0.02 -0.23 -0.06 0.06 0.02 0.04 -0.12 18 1 -0.01 -0.07 0.04 -0.03 0.04 0.25 -0.15 -0.06 0.27 19 1 0.09 -0.30 0.02 0.23 0.06 0.06 0.02 0.04 0.12 10 11 12 A A A Frequencies -- 438.6378 463.4088 544.2171 Red. masses -- 5.3444 2.4116 2.0577 Frc consts -- 0.6058 0.3051 0.3591 IR Inten -- 107.6707 18.5508 39.9645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.07 0.03 -0.08 0.00 -0.04 0.08 0.02 2 6 0.02 0.06 -0.19 -0.05 0.17 0.00 -0.03 0.11 -0.01 3 6 -0.02 -0.06 -0.19 -0.05 0.17 0.00 0.03 -0.11 -0.01 4 6 0.03 -0.06 0.07 0.03 -0.08 0.00 0.04 -0.08 0.01 5 6 -0.09 -0.03 0.07 -0.05 -0.07 0.00 0.00 -0.05 0.09 6 6 0.09 0.03 0.07 -0.05 -0.07 0.00 0.00 0.05 0.09 7 1 0.23 0.03 0.03 -0.18 -0.05 0.00 0.02 0.08 0.05 8 1 0.29 -0.11 0.12 0.02 -0.13 0.01 0.03 0.04 -0.01 9 1 -0.23 -0.03 0.03 -0.18 -0.05 0.00 -0.02 -0.08 0.05 10 1 -0.29 0.11 0.12 0.02 -0.13 -0.01 -0.03 -0.04 -0.01 11 16 0.00 0.00 0.23 0.06 -0.01 0.00 0.00 0.00 -0.10 12 8 0.00 0.00 -0.17 -0.08 0.03 0.00 0.00 0.00 0.02 13 8 0.00 0.00 -0.15 0.06 0.06 0.00 0.00 0.00 0.02 14 6 -0.16 -0.03 -0.05 0.01 -0.03 0.00 -0.01 0.01 0.00 15 6 0.16 0.03 -0.05 0.01 -0.03 0.00 0.01 -0.01 0.00 16 1 -0.13 0.12 0.15 -0.08 0.28 0.01 -0.15 0.52 0.03 17 1 -0.33 -0.18 -0.06 0.15 -0.53 0.00 0.08 -0.38 0.00 18 1 0.13 -0.12 0.15 -0.08 0.28 0.00 0.15 -0.52 0.03 19 1 0.33 0.18 -0.06 0.15 -0.53 0.00 -0.08 0.38 0.00 13 14 15 A A A Frequencies -- 557.3440 574.2647 627.0434 Red. masses -- 3.3311 4.9928 1.6055 Frc consts -- 0.6097 0.9701 0.3719 IR Inten -- 2.2362 137.9911 3.6428 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.06 0.06 -0.05 0.08 -0.10 -0.01 0.05 -0.05 2 6 0.17 0.02 0.01 -0.09 0.04 -0.01 0.01 -0.11 0.00 3 6 -0.17 -0.02 0.01 -0.09 0.04 0.01 0.01 -0.11 0.00 4 6 -0.15 -0.06 0.06 -0.05 0.07 0.10 -0.01 0.05 0.05 5 6 0.09 -0.10 0.07 -0.01 0.11 0.01 0.02 0.09 0.00 6 6 -0.09 0.09 0.07 -0.01 0.11 -0.01 0.02 0.09 0.00 7 1 -0.34 0.19 0.01 0.03 0.07 0.03 0.13 0.04 0.03 8 1 -0.21 -0.04 0.04 -0.09 0.11 0.09 -0.01 0.11 0.04 9 1 0.34 -0.19 0.01 0.03 0.07 -0.03 0.13 0.04 -0.03 10 1 0.21 0.04 0.04 -0.09 0.11 -0.09 -0.01 0.11 -0.04 11 16 0.00 0.00 -0.02 0.18 -0.17 0.00 0.01 -0.03 0.00 12 8 0.00 0.00 0.00 -0.15 -0.14 0.00 -0.01 -0.03 0.00 13 8 0.00 0.00 0.04 0.12 0.16 0.00 0.00 0.02 0.00 14 6 -0.10 -0.04 -0.11 -0.06 -0.02 -0.03 -0.02 0.00 -0.01 15 6 0.10 0.04 -0.11 -0.06 -0.02 0.03 -0.02 0.00 0.01 16 1 -0.13 -0.19 -0.33 0.06 -0.45 -0.07 -0.18 0.50 -0.02 17 1 0.07 0.12 -0.10 -0.14 0.36 -0.02 0.10 -0.39 -0.01 18 1 0.13 0.19 -0.33 0.06 -0.45 0.07 -0.18 0.50 0.02 19 1 -0.07 -0.12 -0.10 -0.14 0.36 0.03 0.10 -0.39 0.01 16 17 18 A A A Frequencies -- 651.6222 742.9949 753.7899 Red. masses -- 1.6745 3.1236 4.3452 Frc consts -- 0.4189 1.0160 1.4547 IR Inten -- 16.9523 63.5477 10.0671 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.09 -0.02 -0.13 0.10 0.19 0.07 -0.10 -0.07 2 6 0.04 -0.06 0.01 0.06 0.01 -0.01 -0.07 0.33 0.03 3 6 -0.04 0.06 0.02 0.06 0.01 0.01 0.07 -0.33 0.02 4 6 -0.06 0.09 -0.02 -0.13 0.10 -0.19 -0.07 0.10 -0.07 5 6 0.03 0.06 -0.05 -0.09 -0.08 -0.01 0.02 0.08 -0.03 6 6 -0.03 -0.06 -0.05 -0.09 -0.08 0.01 -0.02 -0.08 -0.03 7 1 -0.13 -0.10 0.02 0.45 -0.04 -0.16 -0.30 -0.13 0.10 8 1 -0.09 0.05 -0.02 -0.26 0.20 -0.22 -0.14 0.20 -0.08 9 1 0.13 0.10 0.02 0.44 -0.04 0.16 0.30 0.13 0.10 10 1 0.09 -0.05 -0.02 -0.26 0.20 0.22 0.13 -0.20 -0.08 11 16 0.00 0.00 0.06 0.04 -0.04 0.00 0.00 0.00 0.07 12 8 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 -0.01 13 8 0.00 0.00 -0.01 0.04 0.01 0.00 0.00 0.00 -0.01 14 6 -0.01 -0.01 -0.01 0.06 0.02 0.03 -0.02 0.02 0.00 15 6 0.01 0.01 -0.01 0.06 0.02 -0.03 0.02 -0.02 0.00 16 1 -0.15 0.39 -0.08 0.04 0.11 0.01 -0.07 0.05 -0.12 17 1 0.20 -0.46 -0.01 0.12 -0.04 0.03 0.00 0.39 0.01 18 1 0.15 -0.39 -0.08 0.04 0.11 -0.01 0.07 -0.04 -0.12 19 1 -0.20 0.46 -0.01 0.12 -0.03 -0.03 0.00 -0.39 0.00 19 20 21 A A A Frequencies -- 840.7544 851.3293 864.2036 Red. masses -- 2.3405 4.8211 1.5260 Frc consts -- 0.9748 2.0587 0.6715 IR Inten -- 17.0980 63.9548 17.8152 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.14 -0.11 -0.02 0.26 0.05 -0.02 -0.01 2 6 -0.01 -0.02 0.11 0.07 0.06 0.00 0.00 0.02 0.08 3 6 -0.01 -0.02 -0.11 -0.07 -0.06 0.00 0.00 0.02 -0.08 4 6 0.04 0.06 -0.14 0.11 0.02 0.26 0.05 -0.02 0.01 5 6 0.08 -0.03 0.00 0.05 0.20 -0.12 -0.08 0.02 0.00 6 6 0.08 -0.03 0.00 -0.05 -0.20 -0.13 -0.08 0.02 0.00 7 1 -0.46 0.18 -0.12 0.04 -0.23 -0.08 0.51 -0.10 0.00 8 1 0.10 0.18 -0.14 0.32 -0.21 0.31 0.27 -0.04 0.05 9 1 -0.47 0.18 0.12 -0.03 0.23 -0.08 0.51 -0.09 0.00 10 1 0.10 0.18 0.14 -0.32 0.21 0.31 0.27 -0.04 -0.05 11 16 0.01 -0.01 0.00 0.00 0.00 -0.10 -0.01 0.00 0.00 12 8 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.00 13 8 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.07 -0.02 -0.11 -0.09 -0.03 -0.03 -0.02 0.00 -0.08 15 6 -0.07 -0.02 0.11 0.09 0.03 -0.04 -0.02 -0.01 0.08 16 1 -0.03 0.03 0.06 -0.12 -0.02 -0.12 0.06 -0.02 0.16 17 1 -0.29 -0.11 -0.11 -0.05 0.03 -0.03 -0.30 -0.07 -0.08 18 1 -0.03 0.03 -0.06 0.12 0.02 -0.12 0.06 -0.02 -0.16 19 1 -0.29 -0.12 0.11 0.06 -0.03 -0.04 -0.30 -0.07 0.08 22 23 24 A A A Frequencies -- 924.9578 950.2252 956.4768 Red. masses -- 1.6530 1.5713 1.6204 Frc consts -- 0.8333 0.8359 0.8734 IR Inten -- 0.8867 1.8693 2.5764 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 0.08 0.09 0.02 0.07 0.05 -0.01 0.03 2 6 -0.03 0.00 -0.02 -0.03 0.00 0.00 -0.01 0.02 0.00 3 6 0.03 0.00 -0.02 -0.03 0.00 0.00 0.01 -0.02 0.00 4 6 -0.08 0.01 0.08 0.09 0.02 -0.07 -0.05 0.01 0.03 5 6 -0.07 0.01 -0.02 -0.02 0.01 0.00 0.14 -0.02 -0.01 6 6 0.07 -0.01 -0.02 -0.02 0.01 0.00 -0.14 0.02 -0.01 7 1 -0.37 0.14 -0.10 0.15 0.06 -0.09 0.56 -0.09 -0.04 8 1 -0.16 0.00 0.06 0.32 0.00 -0.01 -0.24 0.04 -0.01 9 1 0.37 -0.14 -0.10 0.15 0.06 0.09 -0.56 0.09 -0.04 10 1 0.16 0.00 0.06 0.32 0.00 0.01 0.24 -0.04 -0.01 11 16 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 12 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 14 6 0.07 0.02 -0.06 -0.09 -0.03 0.06 0.03 0.01 -0.04 15 6 -0.07 -0.02 -0.06 -0.09 -0.03 -0.06 -0.03 -0.01 -0.04 16 1 0.18 0.07 0.36 -0.21 -0.07 -0.40 0.09 0.05 0.19 17 1 -0.32 -0.09 -0.05 0.34 0.10 0.05 -0.20 -0.04 -0.04 18 1 -0.18 -0.07 0.36 -0.21 -0.08 0.40 -0.09 -0.06 0.19 19 1 0.32 0.09 -0.05 0.34 0.10 -0.05 0.20 0.04 -0.04 25 26 27 A A A Frequencies -- 1031.0538 1032.5208 1037.1958 Red. masses -- 1.3636 5.8903 1.3634 Frc consts -- 0.8541 3.6998 0.8641 IR Inten -- 0.1563 326.7400 69.5963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.05 0.03 -0.07 0.01 -0.01 -0.01 2 6 -0.01 0.04 0.00 -0.01 0.01 0.01 0.01 -0.03 0.00 3 6 0.01 -0.04 0.00 -0.01 0.01 -0.01 0.01 -0.03 0.00 4 6 0.01 0.00 0.01 0.05 0.03 0.07 0.01 -0.01 0.01 5 6 0.00 0.00 -0.01 -0.02 -0.07 0.02 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 7 1 0.00 0.02 -0.03 0.03 -0.05 -0.06 0.01 -0.02 0.02 8 1 -0.01 0.09 -0.01 -0.02 0.57 -0.01 -0.03 0.11 -0.02 9 1 0.00 -0.02 -0.03 0.03 -0.05 0.06 0.01 -0.02 -0.02 10 1 0.01 -0.09 -0.01 -0.02 0.57 0.01 -0.03 0.11 0.02 11 16 0.00 0.00 0.00 0.14 -0.13 0.00 -0.01 0.01 0.00 12 8 0.00 0.00 0.00 0.07 0.33 0.00 0.00 -0.03 0.00 13 8 0.00 0.00 0.00 -0.33 -0.08 0.00 0.02 0.00 0.00 14 6 -0.04 0.11 0.00 -0.04 0.01 0.00 -0.03 0.11 0.00 15 6 0.04 -0.11 0.00 -0.04 0.01 0.00 -0.03 0.11 0.00 16 1 0.14 -0.47 -0.01 -0.03 -0.09 -0.09 0.14 -0.46 0.00 17 1 0.14 -0.47 0.00 0.05 -0.06 0.00 0.14 -0.47 0.00 18 1 -0.14 0.47 0.00 -0.03 -0.10 0.09 0.14 -0.46 0.00 19 1 -0.14 0.47 0.00 0.05 -0.06 0.00 0.14 -0.47 0.00 28 29 30 A A A Frequencies -- 1057.6090 1073.6279 1106.3195 Red. masses -- 1.2852 1.4584 1.8261 Frc consts -- 0.8470 0.9904 1.3169 IR Inten -- 10.8723 266.2097 20.4839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.06 0.05 -0.01 -0.05 -0.06 0.09 -0.09 2 6 -0.01 -0.01 -0.02 -0.01 0.02 0.00 -0.01 -0.01 -0.02 3 6 0.01 0.01 -0.02 -0.01 0.02 0.00 -0.01 -0.01 0.02 4 6 0.02 0.06 0.06 0.05 -0.01 0.05 -0.06 0.09 0.09 5 6 0.00 -0.05 -0.03 -0.01 -0.06 0.02 0.00 -0.12 0.01 6 6 0.00 0.06 -0.03 -0.01 -0.06 -0.02 0.00 -0.12 -0.01 7 1 0.05 0.26 -0.31 0.02 -0.13 0.06 -0.05 0.19 -0.38 8 1 0.03 0.54 -0.02 -0.11 0.65 -0.07 0.48 -0.01 0.20 9 1 -0.05 -0.26 -0.32 0.02 -0.13 -0.06 -0.05 0.19 0.38 10 1 -0.03 -0.54 -0.02 -0.11 0.66 0.08 0.48 -0.01 -0.20 11 16 0.00 0.00 0.00 -0.05 0.03 0.00 -0.02 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.08 0.02 0.00 0.04 0.01 0.00 14 6 -0.01 -0.02 0.02 0.00 -0.02 0.00 0.02 0.01 0.01 15 6 0.01 0.02 0.02 0.00 -0.02 0.00 0.02 0.01 -0.01 16 1 -0.06 0.05 -0.08 -0.03 0.07 -0.01 0.05 0.02 0.09 17 1 0.07 0.08 0.02 -0.02 0.10 0.00 0.02 -0.03 0.01 18 1 0.06 -0.05 -0.09 -0.03 0.07 0.01 0.05 0.02 -0.09 19 1 -0.07 -0.08 0.02 -0.02 0.10 0.00 0.02 -0.03 -0.01 31 32 33 A A A Frequencies -- 1113.3484 1121.7700 1168.2690 Red. masses -- 1.5631 1.3501 2.3332 Frc consts -- 1.1416 1.0010 1.8762 IR Inten -- 2.5381 60.0605 24.6180 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.08 0.00 -0.09 0.01 0.02 -0.07 -0.04 -0.07 2 6 -0.03 0.01 -0.02 0.03 0.01 0.04 0.13 0.03 0.15 3 6 0.03 -0.01 -0.02 0.03 0.01 -0.04 -0.13 -0.03 0.15 4 6 -0.11 0.08 0.00 -0.09 0.01 -0.02 0.07 0.04 -0.07 5 6 0.02 -0.05 0.01 0.02 0.01 0.00 -0.01 -0.05 -0.02 6 6 -0.02 0.05 0.01 0.02 0.01 0.00 0.01 0.05 -0.02 7 1 0.08 0.13 -0.12 -0.12 -0.33 0.45 -0.01 -0.04 0.08 8 1 0.57 -0.27 0.17 0.37 0.08 0.06 0.45 0.22 0.00 9 1 -0.08 -0.13 -0.12 -0.12 -0.33 -0.45 0.01 0.04 0.08 10 1 -0.57 0.27 0.17 0.37 0.08 -0.06 -0.45 -0.22 0.00 11 16 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.01 12 8 0.00 0.00 0.01 0.01 0.05 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.01 0.04 0.01 0.00 0.00 0.00 0.00 14 6 0.01 0.01 0.03 0.00 0.00 0.01 0.02 0.00 -0.09 15 6 -0.01 -0.01 0.03 0.00 0.00 -0.01 -0.02 0.00 -0.09 16 1 0.02 0.01 0.02 0.00 0.00 -0.02 0.08 0.03 0.20 17 1 0.11 0.00 0.03 0.08 0.01 0.01 -0.35 -0.10 -0.08 18 1 -0.02 -0.01 0.02 0.00 0.00 0.02 -0.08 -0.03 0.20 19 1 -0.11 0.00 0.03 0.08 0.01 -0.01 0.35 0.10 -0.08 34 35 36 A A A Frequencies -- 1168.9363 1209.9859 1226.9227 Red. masses -- 7.2897 1.8791 2.5662 Frc consts -- 5.8687 1.6210 2.2760 IR Inten -- 387.2487 4.9431 282.8687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.03 0.10 0.15 0.01 0.12 0.19 -0.02 2 6 0.00 0.01 0.00 -0.01 -0.02 -0.02 -0.03 -0.02 -0.05 3 6 0.00 0.01 -0.01 0.01 0.02 -0.02 -0.03 -0.02 0.05 4 6 -0.02 0.10 0.03 -0.10 -0.15 0.01 0.12 0.19 0.02 5 6 0.00 -0.09 0.00 0.02 0.06 -0.03 -0.03 -0.09 -0.03 6 6 0.00 -0.10 0.00 -0.02 -0.06 -0.03 -0.03 -0.09 0.02 7 1 -0.08 -0.37 0.37 -0.04 -0.22 0.20 -0.03 -0.32 0.32 8 1 0.20 0.03 0.08 0.33 0.48 0.00 -0.27 -0.36 0.01 9 1 -0.08 -0.37 -0.37 0.04 0.22 0.21 -0.03 -0.32 -0.32 10 1 0.21 0.03 -0.08 -0.33 -0.48 0.00 -0.28 -0.36 -0.02 11 16 0.20 0.22 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 12 8 -0.07 -0.33 0.00 0.00 0.00 -0.01 0.02 0.04 0.00 13 8 -0.29 -0.09 0.00 0.00 0.00 0.00 0.04 0.02 0.00 14 6 -0.01 -0.01 0.00 0.02 0.00 0.01 -0.01 0.00 -0.01 15 6 -0.01 -0.01 0.00 -0.02 0.00 0.01 -0.01 0.00 0.01 16 1 -0.03 0.04 -0.02 0.05 0.00 0.09 -0.04 0.00 -0.05 17 1 0.00 0.04 0.00 0.11 0.05 0.02 -0.10 -0.06 -0.01 18 1 -0.03 0.04 0.02 -0.05 0.00 0.09 -0.04 0.00 0.05 19 1 -0.01 0.04 0.00 -0.11 -0.05 0.02 -0.11 -0.06 0.01 37 38 39 A A A Frequencies -- 1271.2851 1277.5168 1321.9725 Red. masses -- 3.1967 2.0789 1.1154 Frc consts -- 3.0440 1.9990 1.1485 IR Inten -- 5.9418 1.7327 12.6781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.11 0.01 0.06 -0.07 0.02 0.01 0.00 2 6 0.16 0.04 0.22 0.02 0.00 0.03 -0.04 -0.01 0.01 3 6 0.16 0.04 -0.22 -0.02 0.00 0.03 0.04 0.01 0.01 4 6 -0.05 0.02 0.11 -0.01 -0.06 -0.07 -0.02 -0.01 0.00 5 6 -0.01 -0.04 0.01 0.03 0.17 0.09 0.00 0.00 0.00 6 6 -0.01 -0.04 -0.01 -0.03 -0.17 0.09 0.00 0.00 0.00 7 1 -0.02 0.03 -0.10 0.05 0.37 -0.55 0.00 -0.02 0.03 8 1 -0.37 -0.17 0.04 0.05 -0.03 -0.04 0.05 0.03 0.01 9 1 -0.02 0.03 0.10 -0.05 -0.36 -0.55 0.00 0.02 0.03 10 1 -0.37 -0.17 -0.04 -0.05 0.03 -0.04 -0.05 -0.03 0.01 11 16 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.05 -0.01 0.04 0.01 0.00 -0.01 0.04 0.01 0.03 15 6 -0.05 -0.01 -0.04 -0.01 0.00 -0.01 -0.04 -0.01 0.03 16 1 -0.17 -0.04 -0.44 0.01 -0.01 0.01 -0.14 -0.04 -0.48 17 1 0.01 -0.01 0.00 -0.07 -0.02 -0.01 -0.47 -0.14 0.00 18 1 -0.17 -0.05 0.44 -0.01 0.01 0.01 0.14 0.04 -0.48 19 1 0.01 -0.01 0.00 0.07 0.02 -0.01 0.47 0.14 0.00 40 41 42 A A A Frequencies -- 1339.1927 1687.8450 1814.1955 Red. masses -- 1.1729 8.1617 9.7927 Frc consts -- 1.2394 13.6993 18.9899 IR Inten -- 29.1697 0.0320 0.3561 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.01 0.02 0.04 0.03 0.01 0.00 2 6 0.00 0.00 0.06 0.00 0.00 -0.01 -0.39 -0.12 0.26 3 6 0.00 0.00 -0.06 0.00 0.00 0.01 0.40 0.12 0.26 4 6 0.01 0.01 0.01 0.01 0.02 -0.04 -0.03 -0.01 0.00 5 6 0.00 -0.01 0.00 0.00 0.03 0.57 0.00 -0.01 0.00 6 6 0.00 -0.01 0.00 0.00 0.03 -0.57 0.00 0.01 0.00 7 1 0.00 -0.01 0.01 -0.04 -0.32 -0.16 0.00 0.00 0.01 8 1 -0.09 -0.04 -0.01 -0.06 -0.21 0.03 0.06 0.01 -0.01 9 1 0.00 -0.01 -0.01 -0.04 -0.32 0.15 0.00 0.00 0.01 10 1 -0.09 -0.04 0.01 -0.06 -0.21 -0.03 -0.06 -0.01 -0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.05 -0.01 -0.03 0.00 0.00 0.00 -0.31 -0.09 -0.24 15 6 -0.05 -0.02 0.03 0.00 0.00 0.00 0.31 0.09 -0.24 16 1 0.12 0.03 0.45 0.00 0.00 0.01 -0.19 -0.06 0.08 17 1 0.50 0.15 0.00 0.00 0.00 0.00 0.03 0.01 -0.22 18 1 0.12 0.04 -0.45 0.00 0.00 -0.01 0.19 0.06 0.08 19 1 0.50 0.15 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.22 43 44 45 A A A Frequencies -- 1827.7444 2725.2366 2727.9639 Red. masses -- 10.0549 1.0940 1.0949 Frc consts -- 19.7906 4.7872 4.8009 IR Inten -- 4.6163 44.5172 44.1076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.37 0.11 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.11 0.34 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 8 1 0.05 0.02 0.04 -0.02 0.01 0.08 0.02 -0.01 -0.08 9 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 10 1 0.05 0.03 -0.04 0.02 -0.01 0.08 0.02 -0.01 0.08 11 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.29 -0.08 -0.23 -0.04 -0.01 0.05 0.04 0.01 -0.05 15 6 -0.29 -0.09 0.23 0.04 0.01 0.05 0.04 0.01 0.05 16 1 -0.18 -0.06 0.06 0.48 0.14 -0.14 -0.46 -0.14 0.14 17 1 -0.02 0.00 -0.20 0.00 0.00 -0.47 0.00 0.00 0.49 18 1 -0.18 -0.06 -0.06 -0.47 -0.14 -0.14 -0.46 -0.14 -0.14 19 1 -0.02 -0.01 0.21 0.00 0.00 -0.47 0.00 0.00 -0.49 46 47 48 A A A Frequencies -- 2743.7474 2746.8302 2767.8034 Red. masses -- 1.0697 1.0727 1.0734 Frc consts -- 4.7448 4.7686 4.8449 IR Inten -- 244.3975 26.6451 129.5607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.05 0.01 -0.01 0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 -0.05 0.01 -0.01 -0.05 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.04 -0.04 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.04 7 1 -0.01 -0.04 -0.04 0.02 0.10 0.08 0.10 0.54 0.44 8 1 -0.13 0.09 0.68 -0.13 0.09 0.66 -0.01 0.01 0.05 9 1 0.01 0.05 -0.04 0.02 0.10 -0.08 -0.10 -0.54 0.43 10 1 0.13 -0.09 0.67 -0.13 0.10 -0.67 0.01 -0.01 0.06 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 1 -0.08 -0.03 0.03 -0.09 -0.03 0.03 -0.02 -0.01 0.01 17 1 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 18 1 0.08 0.02 0.03 -0.09 -0.03 -0.03 0.02 0.01 0.01 19 1 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 49 50 51 A A A Frequencies -- 2779.4898 2782.2151 2790.4800 Red. masses -- 1.0846 1.0554 1.0566 Frc consts -- 4.9370 4.8133 4.8475 IR Inten -- 166.3382 225.6966 99.1755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 -0.01 -0.04 0.04 0.00 0.00 0.00 0.00 0.01 -0.01 6 6 -0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 7 1 0.09 0.52 0.42 0.00 -0.02 -0.01 -0.02 -0.11 -0.09 8 1 0.02 -0.02 -0.11 0.01 -0.01 -0.04 -0.02 0.01 0.08 9 1 0.10 0.52 -0.42 0.00 0.02 -0.01 -0.02 -0.12 0.09 10 1 0.02 -0.02 0.11 -0.01 0.01 -0.04 -0.02 0.01 -0.08 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 -0.01 0.03 0.01 0.03 -0.03 -0.01 -0.03 15 6 -0.01 0.00 0.01 -0.03 -0.01 0.03 -0.03 -0.01 0.03 16 1 0.11 0.03 -0.04 -0.43 -0.13 0.16 0.43 0.13 -0.16 17 1 -0.01 0.00 0.12 0.03 0.01 -0.52 -0.03 -0.01 0.49 18 1 0.11 0.03 0.04 0.43 0.13 0.16 0.43 0.13 0.16 19 1 -0.01 0.00 -0.12 -0.03 -0.01 -0.52 -0.03 -0.01 -0.49 ------------------- - 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 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1130.779331783.374541853.03863 X 0.99903 0.04401 0.00003 Y -0.04401 0.99903 -0.00345 Z -0.00018 0.00345 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07660 0.04857 0.04674 Rotational constants (GHZ): 1.59602 1.01198 0.97394 Zero-point vibrational energy 353654.8 (Joules/Mol) 84.52554 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 124.75 199.75 251.33 342.06 419.63 (Kelvin) 496.97 524.16 565.43 578.08 631.10 666.74 783.01 801.89 826.24 902.17 937.54 1069.00 1084.53 1209.66 1224.87 1243.39 1330.81 1367.16 1376.16 1483.45 1485.57 1492.29 1521.66 1544.71 1591.75 1601.86 1613.97 1680.88 1681.84 1740.90 1765.27 1829.09 1838.06 1902.02 1926.80 2428.43 2610.22 2629.71 3921.00 3924.93 3947.64 3952.07 3982.25 3999.06 4002.98 4014.87 Zero-point correction= 0.134700 (Hartree/Particle) Thermal correction to Energy= 0.144051 Thermal correction to Enthalpy= 0.144995 Thermal correction to Gibbs Free Energy= 0.100527 Sum of electronic and zero-point Energies= 0.111599 Sum of electronic and thermal Energies= 0.120950 Sum of electronic and thermal Enthalpies= 0.121894 Sum of electronic and thermal Free Energies= 0.077426 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.393 37.728 93.591 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.703 Vibrational 88.616 31.766 22.623 Vibration 1 0.601 1.958 3.733 Vibration 2 0.614 1.915 2.820 Vibration 3 0.627 1.874 2.384 Vibration 4 0.656 1.783 1.820 Vibration 5 0.687 1.689 1.464 Vibration 6 0.724 1.585 1.187 Vibration 7 0.738 1.546 1.104 Vibration 8 0.760 1.485 0.989 Vibration 9 0.767 1.466 0.956 Vibration 10 0.799 1.386 0.831 Vibration 11 0.821 1.331 0.756 Vibration 12 0.899 1.152 0.556 Vibration 13 0.913 1.124 0.529 Vibration 14 0.931 1.087 0.496 Q Log10(Q) Ln(Q) Total Bot 0.576650D-46 -46.239088 -106.469434 Total V=0 0.522981D+16 15.718486 36.193152 Vib (Bot) 0.973418D-60 -60.011701 -138.182047 Vib (Bot) 1 0.237265D+01 0.375234 0.864008 Vib (Bot) 2 0.146509D+01 0.165865 0.381918 Vib (Bot) 3 0.115186D+01 0.061399 0.141375 Vib (Bot) 4 0.825609D+00 -0.083225 -0.191633 Vib (Bot) 5 0.655077D+00 -0.183708 -0.423003 Vib (Bot) 6 0.535722D+00 -0.271061 -0.624140 Vib (Bot) 7 0.501671D+00 -0.299581 -0.689811 Vib (Bot) 8 0.455847D+00 -0.341181 -0.785598 Vib (Bot) 9 0.443033D+00 -0.353563 -0.814110 Vib (Bot) 10 0.394536D+00 -0.403913 -0.930045 Vib (Bot) 11 0.366000D+00 -0.436519 -1.005121 Vib (Bot) 12 0.289962D+00 -0.537659 -1.238005 Vib (Bot) 13 0.279584D+00 -0.553488 -1.274454 Vib (Bot) 14 0.266874D+00 -0.573693 -1.320977 Vib (V=0) 0.882822D+02 1.945873 4.480539 Vib (V=0) 1 0.292476D+01 0.466091 1.073213 Vib (V=0) 2 0.204806D+01 0.311343 0.716894 Vib (V=0) 3 0.175570D+01 0.244450 0.562866 Vib (V=0) 4 0.146521D+01 0.165900 0.381999 Vib (V=0) 5 0.132409D+01 0.121918 0.280726 Vib (V=0) 6 0.123280D+01 0.090893 0.209289 Vib (V=0) 7 0.120829D+01 0.082171 0.189206 Vib (V=0) 8 0.117661D+01 0.070631 0.162634 Vib (V=0) 9 0.116804D+01 0.067458 0.155328 Vib (V=0) 10 0.113691D+01 0.055727 0.128317 Vib (V=0) 11 0.111964D+01 0.049079 0.113009 Vib (V=0) 12 0.107799D+01 0.032617 0.075103 Vib (V=0) 13 0.107286D+01 0.030542 0.070327 Vib (V=0) 14 0.106676D+01 0.028069 0.064630 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.691988D+06 5.840099 13.447325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010532 -0.000015338 0.000014363 2 6 0.000050208 0.000000173 -0.000021361 3 6 0.000037484 0.000029379 -0.000011186 4 6 -0.000010116 -0.000000600 0.000000257 5 6 0.000034264 -0.000014058 0.000021054 6 6 -0.000003022 0.000015169 0.000014397 7 1 -0.000000451 -0.000000412 0.000005371 8 1 -0.000002258 0.000002273 -0.000008438 9 1 -0.000000228 -0.000001153 0.000000427 10 1 -0.000002404 -0.000004495 0.000007415 11 16 -0.000006971 -0.000005263 -0.000017470 12 8 -0.000036932 0.000009699 -0.000029165 13 8 0.000042069 -0.000014200 -0.000007844 14 6 -0.000042105 -0.000017244 0.000009133 15 6 -0.000018244 0.000012789 0.000008633 16 1 -0.000010353 -0.000005186 0.000007831 17 1 -0.000011760 -0.000002113 0.000000810 18 1 -0.000004462 0.000004791 0.000002970 19 1 -0.000004187 0.000005789 0.000002803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050208 RMS 0.000016951 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070695 RMS 0.000012032 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 --- 0.00421 0.01004 0.01074 0.01384 0.01683 Eigenvalues --- 0.01831 0.02013 0.02202 0.02358 0.02728 Eigenvalues --- 0.03382 0.03510 0.03679 0.04393 0.04451 Eigenvalues --- 0.04531 0.06411 0.07358 0.08403 0.08404 Eigenvalues --- 0.08520 0.09098 0.09249 0.09272 0.09954 Eigenvalues --- 0.10318 0.10379 0.10632 0.12416 0.13873 Eigenvalues --- 0.15463 0.16004 0.20071 0.24117 0.25707 Eigenvalues --- 0.26403 0.26847 0.26850 0.26946 0.27974 Eigenvalues --- 0.28111 0.28532 0.31543 0.32382 0.32824 Eigenvalues --- 0.41757 0.46849 0.52227 0.61128 0.78275 Eigenvalues --- 0.78693 Angle between quadratic step and forces= 71.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024167 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87396 0.00001 0.00000 0.00010 0.00010 2.87406 R2 2.85525 -0.00001 0.00000 0.00000 0.00000 2.85525 R3 2.06920 0.00001 0.00000 0.00001 0.00001 2.06921 R4 3.47067 -0.00003 0.00000 -0.00015 -0.00015 3.47052 R5 2.83342 -0.00001 0.00000 -0.00003 -0.00003 2.83339 R6 2.51396 -0.00004 0.00000 -0.00004 -0.00004 2.51392 R7 2.87411 -0.00002 0.00000 -0.00006 -0.00006 2.87406 R8 2.51400 -0.00007 0.00000 -0.00008 -0.00008 2.51392 R9 2.85534 -0.00004 0.00000 -0.00009 -0.00009 2.85525 R10 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 R11 3.47052 -0.00001 0.00000 0.00000 0.00000 3.47052 R12 2.55312 0.00000 0.00000 0.00000 0.00000 2.55311 R13 2.03423 0.00000 0.00000 0.00001 0.00001 2.03424 R14 2.03425 0.00000 0.00000 -0.00001 -0.00001 2.03424 R15 2.71958 -0.00005 0.00000 -0.00008 -0.00008 2.71950 R16 2.72252 -0.00004 0.00000 -0.00008 -0.00008 2.72244 R17 2.04379 -0.00001 0.00000 -0.00001 -0.00001 2.04378 R18 2.04267 -0.00001 0.00000 -0.00001 -0.00001 2.04265 R19 2.04380 -0.00001 0.00000 -0.00002 -0.00002 2.04378 R20 2.04266 0.00000 0.00000 -0.00001 -0.00001 2.04265 A1 1.85844 0.00000 0.00000 -0.00003 -0.00003 1.85841 A2 2.01845 0.00001 0.00000 0.00002 0.00002 2.01847 A3 1.72310 0.00000 0.00000 0.00000 0.00000 1.72310 A4 2.02650 0.00001 0.00000 0.00010 0.00010 2.02659 A5 1.71711 -0.00001 0.00000 -0.00009 -0.00009 1.71702 A6 2.07306 0.00000 0.00000 -0.00002 -0.00002 2.07303 A7 1.88475 0.00000 0.00000 0.00004 0.00004 1.88478 A8 2.18364 -0.00002 0.00000 -0.00016 -0.00016 2.18348 A9 2.21479 0.00002 0.00000 0.00013 0.00013 2.21492 A10 1.88477 0.00001 0.00000 0.00001 0.00001 1.88478 A11 2.21499 -0.00001 0.00000 -0.00006 -0.00006 2.21492 A12 2.18343 0.00000 0.00000 0.00005 0.00005 2.18348 A13 1.85837 0.00000 0.00000 0.00004 0.00004 1.85841 A14 2.01844 0.00000 0.00000 0.00002 0.00002 2.01847 A15 1.72317 0.00000 0.00000 -0.00006 -0.00006 1.72310 A16 2.02666 0.00000 0.00000 -0.00007 -0.00007 2.02659 A17 1.71707 -0.00001 0.00000 -0.00005 -0.00005 1.71702 A18 2.07292 0.00001 0.00000 0.00011 0.00011 2.07303 A19 1.93897 0.00001 0.00000 0.00006 0.00006 1.93903 A20 2.10878 0.00000 0.00000 0.00000 0.00000 2.10877 A21 2.23539 0.00000 0.00000 -0.00006 -0.00006 2.23532 A22 1.93904 0.00000 0.00000 -0.00001 -0.00001 1.93903 A23 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10877 A24 2.23530 0.00000 0.00000 0.00002 0.00002 2.23532 A25 1.45218 0.00001 0.00000 0.00008 0.00008 1.45226 A26 1.96932 -0.00001 0.00000 -0.00010 -0.00010 1.96923 A27 1.96279 0.00000 0.00000 0.00009 0.00009 1.96287 A28 1.96914 0.00000 0.00000 0.00009 0.00009 1.96923 A29 1.96293 0.00000 0.00000 -0.00006 -0.00006 1.96287 A30 2.05978 0.00000 0.00000 -0.00006 -0.00006 2.05972 A31 2.15357 -0.00001 0.00000 -0.00007 -0.00007 2.15349 A32 2.15410 -0.00001 0.00000 -0.00006 -0.00006 2.15403 A33 1.97551 0.00001 0.00000 0.00013 0.00013 1.97565 A34 2.15351 0.00000 0.00000 -0.00001 -0.00001 2.15349 A35 2.15409 -0.00001 0.00000 -0.00006 -0.00006 2.15403 A36 1.97557 0.00001 0.00000 0.00007 0.00007 1.97565 D1 1.05774 -0.00001 0.00000 0.00011 0.00011 1.05785 D2 -2.08273 -0.00001 0.00000 0.00005 0.00005 -2.08267 D3 -2.94552 0.00000 0.00000 0.00023 0.00023 -2.94529 D4 0.19719 0.00000 0.00000 0.00018 0.00018 0.19737 D5 -0.71363 0.00001 0.00000 0.00021 0.00021 -0.71342 D6 2.42909 0.00000 0.00000 0.00016 0.00016 2.42925 D7 -1.09372 0.00001 0.00000 0.00020 0.00020 -1.09352 D8 2.05834 0.00001 0.00000 0.00020 0.00020 2.05854 D9 2.91412 0.00000 0.00000 0.00012 0.00012 2.91424 D10 -0.21700 0.00000 0.00000 0.00012 0.00012 -0.21689 D11 0.68204 0.00000 0.00000 0.00016 0.00016 0.68220 D12 -2.44909 0.00000 0.00000 0.00015 0.00015 -2.44893 D13 0.98353 -0.00001 0.00000 -0.00011 -0.00011 0.98342 D14 -0.97023 -0.00001 0.00000 -0.00023 -0.00023 -0.97046 D15 2.93031 0.00000 0.00000 -0.00013 -0.00013 2.93017 D16 -0.90534 0.00000 0.00000 -0.00005 -0.00005 -0.90540 D17 -2.85911 -0.00001 0.00000 -0.00018 -0.00018 -2.85929 D18 1.04144 0.00000 0.00000 -0.00008 -0.00008 1.04135 D19 -3.10530 0.00000 0.00000 -0.00010 -0.00010 -3.10540 D20 1.22412 -0.00001 0.00000 -0.00022 -0.00022 1.22390 D21 -1.15852 0.00000 0.00000 -0.00012 -0.00012 -1.15864 D22 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D23 -3.14000 0.00000 0.00000 -0.00050 -0.00050 -3.14050 D24 3.14069 0.00000 0.00000 -0.00019 -0.00019 3.14050 D25 0.00044 0.00000 0.00000 -0.00044 -0.00044 0.00000 D26 -3.13772 0.00000 0.00000 0.00002 0.00002 -3.13770 D27 -0.00181 0.00000 0.00000 0.00003 0.00003 -0.00178 D28 0.00521 0.00000 0.00000 -0.00004 -0.00004 0.00516 D29 3.14112 0.00000 0.00000 -0.00004 -0.00004 3.14109 D30 -1.05805 0.00000 0.00000 0.00020 0.00020 -1.05785 D31 2.94505 0.00000 0.00000 0.00024 0.00024 2.94529 D32 0.71328 -0.00001 0.00000 0.00013 0.00013 0.71342 D33 2.08223 0.00001 0.00000 0.00044 0.00044 2.08267 D34 -0.19785 0.00000 0.00000 0.00048 0.00048 -0.19737 D35 -2.42962 0.00000 0.00000 0.00037 0.00037 -2.42925 D36 -0.00511 0.00000 0.00000 -0.00005 -0.00005 -0.00516 D37 -3.14108 0.00000 0.00000 -0.00001 -0.00001 -3.14109 D38 3.13804 -0.00001 0.00000 -0.00034 -0.00034 3.13770 D39 0.00207 0.00000 0.00000 -0.00030 -0.00030 0.00178 D40 1.09341 0.00000 0.00000 0.00011 0.00011 1.09352 D41 -2.05853 0.00000 0.00000 -0.00001 -0.00001 -2.05854 D42 -2.91436 0.00000 0.00000 0.00013 0.00013 -2.91424 D43 0.21688 0.00000 0.00000 0.00001 0.00001 0.21689 D44 -0.68239 0.00001 0.00000 0.00019 0.00019 -0.68220 D45 2.44886 0.00000 0.00000 0.00007 0.00007 2.44893 D46 -0.98337 0.00000 0.00000 -0.00005 -0.00005 -0.98342 D47 0.97059 0.00000 0.00000 -0.00012 -0.00012 0.97046 D48 -2.93000 0.00000 0.00000 -0.00018 -0.00018 -2.93017 D49 0.90544 0.00000 0.00000 -0.00004 -0.00004 0.90540 D50 2.85939 0.00000 0.00000 -0.00011 -0.00011 2.85929 D51 -1.04119 0.00000 0.00000 -0.00016 -0.00016 -1.04135 D52 3.10549 0.00000 0.00000 -0.00010 -0.00010 3.10540 D53 -1.22374 0.00000 0.00000 -0.00017 -0.00017 -1.22390 D54 1.15887 -0.00001 0.00000 -0.00023 -0.00023 1.15864 D55 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D56 3.13038 0.00000 0.00000 -0.00020 -0.00020 3.13018 D57 -3.13009 0.00000 0.00000 -0.00008 -0.00008 -3.13018 D58 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001291 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-3.313986D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5208 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5109 -DE/DX = 0.0 ! ! R3 R(1,10) 1.095 -DE/DX = 0.0 ! ! R4 R(1,11) 1.8366 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4994 -DE/DX = 0.0 ! ! R6 R(2,15) 1.3303 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5209 -DE/DX = 0.0 ! ! R8 R(3,14) 1.3303 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.511 -DE/DX = 0.0 ! ! R10 R(4,8) 1.095 -DE/DX = 0.0 ! ! R11 R(4,11) 1.8365 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3511 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0765 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0765 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4391 -DE/DX = 0.0 ! ! R16 R(11,13) 1.4407 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0815 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0809 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0815 -DE/DX = 0.0 ! ! R20 R(15,19) 1.0809 -DE/DX = 0.0 ! ! A1 A(2,1,6) 106.481 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.6485 -DE/DX = 0.0 ! ! A3 A(2,1,11) 98.7266 -DE/DX = 0.0 ! ! A4 A(6,1,10) 116.1097 -DE/DX = 0.0 ! ! A5 A(6,1,11) 98.3831 -DE/DX = 0.0 ! ! A6 A(10,1,11) 118.7773 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.988 -DE/DX = 0.0 ! ! A8 A(1,2,15) 125.1136 -DE/DX = 0.0 ! ! A9 A(3,2,15) 126.8984 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.9895 -DE/DX = 0.0 ! ! A11 A(2,3,14) 126.9093 -DE/DX = 0.0 ! ! A12 A(4,3,14) 125.1011 -DE/DX = 0.0 ! ! A13 A(3,4,5) 106.477 -DE/DX = 0.0 ! ! A14 A(3,4,8) 115.6483 -DE/DX = 0.0 ! ! A15 A(3,4,11) 98.7301 -DE/DX = 0.0 ! ! A16 A(5,4,8) 116.1191 -DE/DX = 0.0 ! ! A17 A(5,4,11) 98.3811 -DE/DX = 0.0 ! ! A18 A(8,4,11) 118.7696 -DE/DX = 0.0 ! ! A19 A(4,5,6) 111.0947 -DE/DX = 0.0 ! ! A20 A(4,5,9) 120.824 -DE/DX = 0.0 ! ! A21 A(6,5,9) 128.0782 -DE/DX = 0.0 ! ! A22 A(1,6,5) 111.0987 -DE/DX = 0.0 ! ! A23 A(1,6,7) 120.8246 -DE/DX = 0.0 ! ! A24 A(5,6,7) 128.0735 -DE/DX = 0.0 ! ! A25 A(1,11,4) 83.2037 -DE/DX = 0.0 ! ! A26 A(1,11,12) 112.834 -DE/DX = 0.0 ! ! A27 A(1,11,13) 112.4593 -DE/DX = 0.0 ! ! A28 A(4,11,12) 112.8234 -DE/DX = 0.0 ! ! A29 A(4,11,13) 112.4677 -DE/DX = 0.0 ! ! A30 A(12,11,13) 118.0167 -DE/DX = 0.0 ! ! A31 A(3,14,16) 123.3903 -DE/DX = 0.0 ! ! A32 A(3,14,17) 123.4206 -DE/DX = 0.0 ! ! A33 A(16,14,17) 113.1884 -DE/DX = 0.0 ! ! A34 A(2,15,18) 123.387 -DE/DX = 0.0 ! ! A35 A(2,15,19) 123.4204 -DE/DX = 0.0 ! ! A36 A(18,15,19) 113.192 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 60.6042 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -119.3314 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -168.766 -DE/DX = 0.0 ! ! D4 D(10,1,2,15) 11.2984 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -40.8878 -DE/DX = 0.0 ! ! D6 D(11,1,2,15) 139.1766 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -62.6655 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 117.9344 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) 166.9666 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) -12.4334 -DE/DX = 0.0 ! ! D11 D(11,1,6,5) 39.0778 -DE/DX = 0.0 ! ! D12 D(11,1,6,7) -140.3222 -DE/DX = 0.0 ! ! D13 D(2,1,11,4) 56.352 -DE/DX = 0.0 ! ! D14 D(2,1,11,12) -55.5903 -DE/DX = 0.0 ! ! D15 D(2,1,11,13) 167.8944 -DE/DX = 0.0 ! ! D16 D(6,1,11,4) -51.8724 -DE/DX = 0.0 ! ! D17 D(6,1,11,12) -163.8147 -DE/DX = 0.0 ! ! D18 D(6,1,11,13) 59.6699 -DE/DX = 0.0 ! ! D19 D(10,1,11,4) -177.9205 -DE/DX = 0.0 ! ! D20 D(10,1,11,12) 70.1372 -DE/DX = 0.0 ! ! D21 D(10,1,11,13) -66.3782 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 0.0143 -DE/DX = 0.0 ! ! D23 D(1,2,3,14) -179.9088 -DE/DX = 0.0 ! ! D24 D(15,2,3,4) 179.9484 -DE/DX = 0.0 ! ! D25 D(15,2,3,14) 0.0253 -DE/DX = 0.0 ! ! D26 D(1,2,15,18) -179.7784 -DE/DX = 0.0 ! ! D27 D(1,2,15,19) -0.1035 -DE/DX = 0.0 ! ! D28 D(3,2,15,18) 0.2982 -DE/DX = 0.0 ! ! D29 D(3,2,15,19) 179.9731 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) -60.622 -DE/DX = 0.0 ! ! D31 D(2,3,4,8) 168.7391 -DE/DX = 0.0 ! ! D32 D(2,3,4,11) 40.8682 -DE/DX = 0.0 ! ! D33 D(14,3,4,5) 119.3029 -DE/DX = 0.0 ! ! D34 D(14,3,4,8) -11.3361 -DE/DX = 0.0 ! ! D35 D(14,3,4,11) -139.2069 -DE/DX = 0.0 ! ! D36 D(2,3,14,16) -0.2929 -DE/DX = 0.0 ! ! D37 D(2,3,14,17) -179.9705 -DE/DX = 0.0 ! ! D38 D(4,3,14,16) 179.7965 -DE/DX = 0.0 ! ! D39 D(4,3,14,17) 0.1189 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 62.6477 -DE/DX = 0.0 ! ! D41 D(3,4,5,9) -117.9453 -DE/DX = 0.0 ! ! D42 D(8,4,5,6) -166.9808 -DE/DX = 0.0 ! ! D43 D(8,4,5,9) 12.4262 -DE/DX = 0.0 ! ! D44 D(11,4,5,6) -39.0978 -DE/DX = 0.0 ! ! D45 D(11,4,5,9) 140.3092 -DE/DX = 0.0 ! ! D46 D(3,4,11,1) -56.3429 -DE/DX = 0.0 ! ! D47 D(3,4,11,12) 55.6105 -DE/DX = 0.0 ! ! D48 D(3,4,11,13) -167.8765 -DE/DX = 0.0 ! ! D49 D(5,4,11,1) 51.8777 -DE/DX = 0.0 ! ! D50 D(5,4,11,12) 163.831 -DE/DX = 0.0 ! ! D51 D(5,4,11,13) -59.6559 -DE/DX = 0.0 ! ! D52 D(8,4,11,1) 177.9318 -DE/DX = 0.0 ! ! D53 D(8,4,11,12) -70.1149 -DE/DX = 0.0 ! ! D54 D(8,4,11,13) 66.3982 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) 0.0119 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) 179.3574 -DE/DX = 0.0 ! ! D57 D(9,5,6,1) -179.3412 -DE/DX = 0.0 ! ! D58 D(9,5,6,7) 0.0044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C8H8O2S1|WM1415|15-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-4.0901126102,-1.5429625703,0.3731803128|C,- 2.6262803381,-1.604274983,-0.0346990305|C,-2.0479840262,-0.2282196755, 0.1073990526|C,-3.149472274,0.6951602507,0.6046666937|C,-4.237194633,0 .6681262985,-0.4437580027|C,-4.7581613757,-0.5718193652,-0.5720806683| H,-5.548379999,-0.8952823389,-1.2276237296|H,-2.8233371928,1.686718112 5,0.9354696255|H,-4.515440958,1.563201737,-0.9731026039|H,-4.587347456 1,-2.5100834158,0.5012578208|S,-3.9279624842,-0.4327355995,1.827206852 3|O,-2.9944556273,-0.9259976971,2.805153225|O,-5.2014900672,0.05422795 5,2.2926018797|C,-0.7970034258,0.1432940959,-0.1511637783|C,-1.9912612 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 19:43:02 2017.