Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10764. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactiv ity\Exercise 3\DISFAVOURED_DA_Exo_Product_OptFreq_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 -1.00546 0.24078 0.01502 C 0.37313 0.45511 0.01179 C 0.83094 1.75494 -0.31752 C 0.00181 2.84157 -0.06066 C -1.37644 2.62719 -0.0579 C -1.8428 1.33543 -0.10526 H 1.91754 1.92398 -0.31943 H 0.3992 3.86652 -0.09007 H -2.06633 3.48321 -0.08566 H -2.92937 1.16667 -0.1029 C 1.33848 -0.74412 0.05117 C -1.56136 -1.19479 0.05676 H -0.89031 -2.02779 0.08328 H -2.61864 -1.35922 0.05924 H 2.39583 -0.58009 0.04871 H 0.95185 -1.74138 0.08101 S -1.1181 1.50445 -1.76618 O 0.62699 1.47698 -1.76671 O -1.68643 -0.05223 -1.97273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3834 estimate D2E/DX2 ! ! R3 R(1,12) 1.54 estimate D2E/DX2 ! ! R4 R(2,3) 1.4169 estimate D2E/DX2 ! ! R5 R(2,11) 1.54 estimate D2E/DX2 ! ! R6 R(3,4) 1.3908 estimate D2E/DX2 ! ! R7 R(3,7) 1.0997 estimate D2E/DX2 ! ! R8 R(3,18) 1.4896 estimate D2E/DX2 ! ! R9 R(4,5) 1.3948 estimate D2E/DX2 ! ! R10 R(4,8) 1.0997 estimate D2E/DX2 ! ! R11 R(5,6) 1.3742 estimate D2E/DX2 ! ! R12 R(5,9) 1.0998 estimate D2E/DX2 ! ! R13 R(6,10) 1.0996 estimate D2E/DX2 ! ! R14 R(6,17) 1.82 estimate D2E/DX2 ! ! R15 R(11,15) 1.07 estimate D2E/DX2 ! ! R16 R(11,16) 1.07 estimate D2E/DX2 ! ! R17 R(12,13) 1.07 estimate D2E/DX2 ! ! R18 R(12,14) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.7453 estimate D2E/DX2 ! ! R20 R(17,19) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.4448 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,12) 121.4314 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.4351 estimate D2E/DX2 ! ! A5 A(1,2,11) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,11) 121.1843 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.7653 estimate D2E/DX2 ! ! A8 A(2,3,7) 117.4314 estimate D2E/DX2 ! ! A9 A(2,3,18) 90.6124 estimate D2E/DX2 ! ! A10 A(4,3,7) 117.9891 estimate D2E/DX2 ! ! A11 A(4,3,18) 104.1138 estimate D2E/DX2 ! ! A12 A(7,3,18) 99.3385 estimate D2E/DX2 ! ! A13 A(3,4,5) 117.9932 estimate D2E/DX2 ! ! A14 A(3,4,8) 120.5207 estimate D2E/DX2 ! ! A15 A(5,4,8) 120.0249 estimate D2E/DX2 ! ! A16 A(4,5,6) 118.6688 estimate D2E/DX2 ! ! A17 A(4,5,9) 120.0113 estimate D2E/DX2 ! ! A18 A(6,5,9) 121.1928 estimate D2E/DX2 ! ! A19 A(1,6,5) 122.3711 estimate D2E/DX2 ! ! A20 A(1,6,10) 118.455 estimate D2E/DX2 ! ! A21 A(1,6,17) 84.941 estimate D2E/DX2 ! ! A22 A(5,6,10) 118.6553 estimate D2E/DX2 ! ! A23 A(5,6,17) 78.9901 estimate D2E/DX2 ! ! A24 A(10,6,17) 114.1846 estimate D2E/DX2 ! ! A25 A(2,11,15) 120.0 estimate D2E/DX2 ! ! A26 A(2,11,16) 120.0 estimate D2E/DX2 ! ! A27 A(15,11,16) 120.0 estimate D2E/DX2 ! ! A28 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A29 A(1,12,14) 120.0 estimate D2E/DX2 ! ! A30 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A31 A(6,17,18) 113.3877 estimate D2E/DX2 ! ! A32 A(6,17,19) 83.7307 estimate D2E/DX2 ! ! A33 A(18,17,19) 109.0 estimate D2E/DX2 ! ! A34 A(3,18,17) 97.681 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -9.3625 estimate D2E/DX2 ! ! D2 D(6,1,2,11) -176.0219 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 166.6074 estimate D2E/DX2 ! ! D4 D(12,1,2,11) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -8.3864 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9901 estimate D2E/DX2 ! ! D7 D(2,1,6,17) 65.1671 estimate D2E/DX2 ! ! D8 D(12,1,6,5) 175.7042 estimate D2E/DX2 ! ! D9 D(12,1,6,10) 4.0807 estimate D2E/DX2 ! ! D10 D(12,1,6,17) -110.7423 estimate D2E/DX2 ! ! D11 D(2,1,12,13) 0.0 estimate D2E/DX2 ! ! D12 D(2,1,12,14) 180.0 estimate D2E/DX2 ! ! D13 D(6,1,12,13) 175.8468 estimate D2E/DX2 ! ! D14 D(6,1,12,14) -4.1532 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 27.3238 estimate D2E/DX2 ! ! D16 D(1,2,3,7) 179.9627 estimate D2E/DX2 ! ! D17 D(1,2,3,18) -79.1789 estimate D2E/DX2 ! ! D18 D(11,2,3,4) -166.1866 estimate D2E/DX2 ! ! D19 D(11,2,3,7) -13.5476 estimate D2E/DX2 ! ! D20 D(11,2,3,18) 87.3108 estimate D2E/DX2 ! ! D21 D(1,2,11,15) 180.0 estimate D2E/DX2 ! ! D22 D(1,2,11,16) 0.0 estimate D2E/DX2 ! ! D23 D(3,2,11,15) 13.8498 estimate D2E/DX2 ! ! D24 D(3,2,11,16) -166.1502 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -27.4987 estimate D2E/DX2 ! ! D26 D(2,3,4,8) 166.2885 estimate D2E/DX2 ! ! D27 D(7,3,4,5) -179.9856 estimate D2E/DX2 ! ! D28 D(7,3,4,8) 13.8016 estimate D2E/DX2 ! ! D29 D(18,3,4,5) 71.1633 estimate D2E/DX2 ! ! D30 D(18,3,4,8) -95.0495 estimate D2E/DX2 ! ! D31 D(2,3,18,17) 71.7627 estimate D2E/DX2 ! ! D32 D(4,3,18,17) -48.1657 estimate D2E/DX2 ! ! D33 D(7,3,18,17) -170.2901 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 9.6989 estimate D2E/DX2 ! ! D35 D(3,4,5,9) -166.2526 estimate D2E/DX2 ! ! D36 D(8,4,5,6) 175.9826 estimate D2E/DX2 ! ! D37 D(8,4,5,9) 0.0311 estimate D2E/DX2 ! ! D38 D(4,5,6,1) 8.3819 estimate D2E/DX2 ! ! D39 D(4,5,6,10) 179.9893 estimate D2E/DX2 ! ! D40 D(4,5,6,17) -68.3388 estimate D2E/DX2 ! ! D41 D(9,5,6,1) -175.7163 estimate D2E/DX2 ! ! D42 D(9,5,6,10) -4.1089 estimate D2E/DX2 ! ! D43 D(9,5,6,17) 107.563 estimate D2E/DX2 ! ! D44 D(1,6,17,18) -50.4135 estimate D2E/DX2 ! ! D45 D(1,6,17,19) 57.6056 estimate D2E/DX2 ! ! D46 D(5,6,17,18) 73.9747 estimate D2E/DX2 ! ! D47 D(5,6,17,19) -178.0062 estimate D2E/DX2 ! ! D48 D(10,6,17,18) -169.3996 estimate D2E/DX2 ! ! D49 D(10,6,17,19) -61.3806 estimate D2E/DX2 ! ! D50 D(6,17,18,3) -17.1778 estimate D2E/DX2 ! ! D51 D(19,17,18,3) -108.5005 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 -1.005461 0.240775 0.015017 2 6 0 0.373133 0.455113 0.011785 3 6 0 0.830936 1.754942 -0.317518 4 6 0 0.001809 2.841571 -0.060658 5 6 0 -1.376440 2.627194 -0.057903 6 6 0 -1.842797 1.335430 -0.105259 7 1 0 1.917545 1.923983 -0.319434 8 1 0 0.399198 3.866517 -0.090066 9 1 0 -2.066327 3.483208 -0.085659 10 1 0 -2.929372 1.166674 -0.102897 11 6 0 1.338476 -0.744120 0.051175 12 6 0 -1.561356 -1.194787 0.056756 13 1 0 -0.890308 -2.027788 0.083276 14 1 0 -2.618643 -1.359222 0.059237 15 1 0 2.395826 -0.580091 0.048707 16 1 0 0.951852 -1.741382 0.081011 17 16 0 -1.118104 1.504447 -1.766178 18 8 0 0.626995 1.476984 -1.766709 19 8 0 -1.686431 -0.052229 -1.972727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.403255 1.416891 0.000000 4 C 2.790065 2.416260 1.390753 0.000000 5 C 2.416183 2.789946 2.387621 1.394825 0.000000 6 C 1.383426 2.387258 2.714755 2.381811 1.374185 7 H 3.389544 2.156964 1.099680 2.139855 3.378349 8 H 3.889745 3.413024 2.167229 1.099680 2.165606 9 H 3.413055 3.889707 3.381538 2.165528 1.099761 10 H 2.138370 3.380238 3.812091 3.376224 2.132308 11 C 2.542709 1.540000 2.576595 3.828364 4.329946 12 C 1.540000 2.542919 3.816287 4.330065 3.828169 13 H 2.272510 2.786789 4.175209 4.952500 4.682426 14 H 2.272510 3.499254 4.662570 4.952555 4.177116 15 H 3.499101 2.272510 2.834675 4.177446 4.952579 16 H 2.786464 2.272510 3.521041 4.682533 4.952242 17 S 2.186827 2.546771 2.441336 2.439448 2.060462 18 O 2.714346 2.066811 1.489633 2.272348 2.873457 19 O 2.121485 2.904735 3.513221 3.857492 3.307862 6 7 8 9 10 6 C 0.000000 7 H 3.812143 0.000000 8 H 3.381297 2.476172 0.000000 9 H 2.159467 4.284515 2.495147 0.000000 10 H 1.099604 4.910500 4.285871 2.472139 0.000000 11 C 3.803880 2.755258 4.707459 5.429707 4.678611 12 C 2.550972 4.687323 5.429745 4.707326 2.733762 13 H 3.500574 4.864433 6.036200 5.637609 3.794342 14 H 2.808940 5.612470 6.036390 4.875979 2.550096 15 H 4.653907 2.575785 4.876280 6.036495 5.606416 16 H 4.160714 3.811538 5.637662 6.036020 4.853300 17 S 1.820000 3.388840 3.269699 2.763832 2.482194 18 O 2.979987 1.989958 2.927950 3.755642 3.938566 19 O 2.331842 4.430285 4.821912 4.025501 2.554778 11 12 13 14 15 11 C 0.000000 12 C 2.934648 0.000000 13 H 2.572220 1.070000 0.000000 14 H 4.004648 1.070000 1.853294 0.000000 15 H 1.070000 4.004648 3.591058 5.074648 0.000000 16 H 1.070000 2.572075 1.864293 3.590955 1.853294 17 S 3.793891 3.287161 3.993628 3.712729 4.470661 18 O 2.957061 3.905415 4.243593 4.681058 3.264362 19 O 3.704720 2.332356 2.960371 2.589619 4.585810 16 17 18 19 16 H 0.000000 17 S 4.269922 0.000000 18 O 3.725249 1.745314 0.000000 19 O 3.745880 1.670000 2.780804 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 -0.805660 -0.306253 -0.688158 2 6 0 -0.621951 1.039565 -0.369573 3 6 0 0.703302 1.477809 -0.126204 4 6 0 1.754428 0.801929 -0.736542 5 6 0 1.570745 -0.543675 -1.054578 6 6 0 0.311561 -1.082075 -0.940715 7 1 0 0.848103 2.538745 0.124286 8 1 0 2.763258 1.239174 -0.755898 9 1 0 2.434937 -1.168070 -1.324354 10 1 0 0.166971 -2.142851 -1.191665 11 6 0 -1.832694 1.913318 0.007597 12 6 0 -2.218750 -0.917859 -0.661399 13 1 0 -3.059627 -0.310653 -0.398480 14 1 0 -2.359695 -1.950011 -0.905726 15 1 0 -1.692153 2.945511 0.251986 16 1 0 -2.814464 1.488214 0.025267 17 16 0 0.718952 -0.778127 0.806868 18 8 0 0.655789 0.908894 1.249690 19 8 0 -0.775346 -1.469717 1.085575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5396742 1.3620690 1.0643726 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 363.9859942427 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) = 0.244338845755 A.U. after 23 cycles NFock= 22 Conv=0.93D-08 -V/T= 1.0071 ********************************************************************** 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 -- -1.27616 -1.08987 -1.02953 -0.99740 -0.93230 Alpha occ. eigenvalues -- -0.87735 -0.86784 -0.82293 -0.78064 -0.74420 Alpha occ. eigenvalues -- -0.65589 -0.62358 -0.62059 -0.57898 -0.57316 Alpha occ. eigenvalues -- -0.54761 -0.53121 -0.51123 -0.50348 -0.50154 Alpha occ. eigenvalues -- -0.49292 -0.46606 -0.45235 -0.40393 -0.38754 Alpha occ. eigenvalues -- -0.37038 -0.35149 -0.32921 -0.28768 Alpha virt. eigenvalues -- -0.03862 -0.03149 -0.01563 0.00411 0.03283 Alpha virt. eigenvalues -- 0.04681 0.09575 0.11813 0.12474 0.14287 Alpha virt. eigenvalues -- 0.14338 0.14947 0.15081 0.15424 0.15700 Alpha virt. eigenvalues -- 0.16459 0.16626 0.17203 0.17675 0.18006 Alpha virt. eigenvalues -- 0.18863 0.19306 0.20101 0.20388 0.21563 Alpha virt. eigenvalues -- 0.22607 0.23162 0.23880 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.049687 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.066194 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.880180 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.325320 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.113503 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.296110 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.832694 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.819629 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.831801 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.792774 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.272174 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.103912 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.860278 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858095 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857263 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.851779 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.962241 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.511144 19 O 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 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.715221 Mulliken charges: 1 1 C -0.049687 2 C -0.066194 3 C 0.119820 4 C -0.325320 5 C -0.113503 6 C -0.296110 7 H 0.167306 8 H 0.180371 9 H 0.168199 10 H 0.207226 11 C -0.272174 12 C -0.103912 13 H 0.139722 14 H 0.141905 15 H 0.142737 16 H 0.148221 17 S 1.037759 18 O -0.511144 19 O -0.715221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049687 2 C -0.066194 3 C 0.287127 4 C -0.144949 5 C 0.054697 6 C -0.088885 11 C 0.018783 12 C 0.177714 17 S 1.037759 18 O -0.511144 19 O -0.715221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4751 Y= 0.7965 Z= -2.8336 Tot= 3.8457 N-N= 3.639859942427D+02 E-N=-6.557478705059D+02 KE=-3.452134525597D+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 -0.039247547 -0.218513644 0.093845062 2 6 0.125636538 -0.192362669 0.057431946 3 6 0.092644721 -0.014286821 -0.030808983 4 6 -0.070474206 0.090844542 0.026552426 5 6 0.052717340 0.125543122 0.064529034 6 6 -0.086994201 -0.007128126 0.024051239 7 1 0.011736941 0.002947059 0.009750730 8 1 -0.000842591 -0.004552702 0.004493097 9 1 0.000602935 -0.000131406 0.006232997 10 1 -0.008762699 -0.003317245 0.006960536 11 6 -0.080345833 0.111328196 0.000840327 12 6 0.038900590 0.120065302 0.000349770 13 1 -0.000402146 0.002294709 -0.002398660 14 1 0.002153102 0.002069274 -0.000754543 15 1 -0.004498524 0.000418733 -0.000851596 16 1 0.000764808 0.003692765 0.000839773 17 16 -0.041734928 -0.114195343 -0.191315851 18 8 -0.026480745 0.015724323 -0.026511886 19 8 0.034626444 0.079559929 -0.043235419 ------------------------------------------------------------------- Cartesian Forces: Max 0.218513644 RMS 0.068373602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.188863287 RMS 0.040546041 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 0.01049 Eigenvalues --- 0.01713 0.01829 0.02239 0.02341 0.02415 Eigenvalues --- 0.02839 0.04275 0.04576 0.04931 0.06432 Eigenvalues --- 0.08250 0.10256 0.12391 0.13595 0.15409 Eigenvalues --- 0.15943 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16034 0.16945 0.18900 0.21992 0.23917 Eigenvalues --- 0.24202 0.24928 0.27874 0.28519 0.28519 Eigenvalues --- 0.32200 0.33709 0.33718 0.33718 0.33726 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37305 Eigenvalues --- 0.39757 0.39834 0.43740 0.44025 0.46919 Eigenvalues --- 0.48484 RFO step: Lambda=-2.98441551D-01 EMin= 2.36824182D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.453 Iteration 1 RMS(Cart)= 0.05728464 RMS(Int)= 0.00165928 Iteration 2 RMS(Cart)= 0.00178577 RMS(Int)= 0.00047731 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00047731 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.04313 0.00000 0.02893 0.02872 2.66519 R2 2.61430 0.10260 0.00000 0.06158 0.06179 2.67608 R3 2.91018 -0.13074 0.00000 -0.10137 -0.10137 2.80881 R4 2.67754 0.09104 0.00000 0.05768 0.05731 2.73485 R5 2.91018 -0.14258 0.00000 -0.11055 -0.11055 2.79963 R6 2.62814 0.11145 0.00000 0.06413 0.06396 2.69210 R7 2.07809 0.01203 0.00000 0.00857 0.00857 2.08666 R8 2.81500 0.06556 0.00000 0.05009 0.05040 2.86540 R9 2.63584 -0.02084 0.00000 -0.01243 -0.01297 2.62287 R10 2.07809 -0.00467 0.00000 -0.00332 -0.00332 2.07477 R11 2.59683 0.12220 0.00000 0.07061 0.07026 2.66709 R12 2.07825 -0.00064 0.00000 -0.00045 -0.00045 2.07779 R13 2.07795 0.00918 0.00000 0.00654 0.00654 2.08449 R14 3.43930 0.18886 0.00000 0.15063 0.15084 3.59014 R15 2.02201 -0.00438 0.00000 -0.00295 -0.00295 2.01905 R16 2.02201 -0.00369 0.00000 -0.00249 -0.00249 2.01951 R17 2.02201 -0.00210 0.00000 -0.00142 -0.00142 2.02059 R18 2.02201 -0.00245 0.00000 -0.00165 -0.00165 2.02036 R19 3.29817 0.02500 0.00000 0.01475 0.01542 3.31359 R20 3.15584 -0.08060 0.00000 -0.05240 -0.05240 3.10344 A1 2.06725 -0.00993 0.00000 -0.00746 -0.00732 2.05993 A2 2.09435 0.01561 0.00000 0.01232 0.01220 2.10655 A3 2.11938 -0.00624 0.00000 -0.00555 -0.00563 2.11375 A4 2.04963 -0.01528 0.00000 -0.01293 -0.01343 2.03620 A5 2.09406 0.01275 0.00000 0.01137 0.01161 2.10567 A6 2.11507 0.00180 0.00000 0.00082 0.00106 2.11613 A7 2.07284 0.01177 0.00000 0.00559 0.00572 2.07856 A8 2.04957 -0.01289 0.00000 -0.00989 -0.00997 2.03959 A9 1.58149 0.02945 0.00000 0.03214 0.03209 1.61357 A10 2.05930 -0.00745 0.00000 -0.00792 -0.00829 2.05101 A11 1.81713 -0.02290 0.00000 -0.01579 -0.01610 1.80103 A12 1.73378 0.01252 0.00000 0.01046 0.01077 1.74456 A13 2.05937 0.00127 0.00000 -0.00133 -0.00155 2.05782 A14 2.10348 0.00150 0.00000 0.00222 0.00235 2.10583 A15 2.09483 -0.00292 0.00000 -0.00118 -0.00114 2.09369 A16 2.07116 -0.00821 0.00000 -0.00520 -0.00547 2.06569 A17 2.09459 0.00363 0.00000 0.00192 0.00204 2.09663 A18 2.11521 0.00432 0.00000 0.00291 0.00303 2.11825 A19 2.13578 0.00737 0.00000 0.00364 0.00299 2.13877 A20 2.06743 -0.01156 0.00000 -0.00864 -0.00898 2.05845 A21 1.48250 0.03812 0.00000 0.04106 0.04097 1.52347 A22 2.07093 -0.00097 0.00000 -0.00173 -0.00199 2.06894 A23 1.37864 0.01733 0.00000 0.02287 0.02276 1.40140 A24 1.99290 -0.02012 0.00000 -0.01937 -0.01900 1.97389 A25 2.09440 -0.00111 0.00000 -0.00110 -0.00110 2.09330 A26 2.09440 -0.00006 0.00000 -0.00006 -0.00006 2.09434 A27 2.09440 0.00117 0.00000 0.00116 0.00116 2.09555 A28 2.09440 -0.00040 0.00000 -0.00040 -0.00040 2.09400 A29 2.09440 -0.00155 0.00000 -0.00153 -0.00154 2.09286 A30 2.09440 0.00196 0.00000 0.00193 0.00193 2.09632 A31 1.97899 -0.06611 0.00000 -0.06340 -0.06326 1.91573 A32 1.46138 0.10149 0.00000 0.10008 0.10030 1.56168 A33 1.90241 -0.01274 0.00000 -0.00573 -0.00280 1.89961 A34 1.70486 0.05936 0.00000 0.05342 0.05410 1.75896 D1 -0.16341 0.01125 0.00000 0.01221 0.01220 -0.15121 D2 -3.07216 0.01453 0.00000 0.01565 0.01572 -3.05644 D3 2.90785 0.00198 0.00000 0.00107 0.00087 2.90872 D4 -0.00091 0.00526 0.00000 0.00451 0.00439 0.00348 D5 -0.14637 -0.03827 0.00000 -0.04878 -0.04877 -0.19514 D6 3.14142 0.00329 0.00000 0.00551 0.00529 -3.13647 D7 1.13738 0.00695 0.00000 0.00623 0.00575 1.14313 D8 3.06662 -0.02978 0.00000 -0.03822 -0.03815 3.02847 D9 0.07122 0.01179 0.00000 0.01608 0.01592 0.08714 D10 -1.93282 0.01544 0.00000 0.01679 0.01637 -1.91645 D11 0.00000 0.00280 0.00000 0.00270 0.00279 0.00279 D12 3.14159 0.00544 0.00000 0.00669 0.00678 -3.13482 D13 3.06911 -0.00687 0.00000 -0.00883 -0.00892 3.06018 D14 -0.07249 -0.00422 0.00000 -0.00485 -0.00494 -0.07743 D15 0.47689 0.01879 0.00000 0.02632 0.02638 0.50327 D16 3.14094 -0.00216 0.00000 -0.00273 -0.00267 3.13828 D17 -1.38193 0.02622 0.00000 0.02507 0.02518 -1.35675 D18 -2.90050 0.01698 0.00000 0.02429 0.02430 -2.87620 D19 -0.23645 -0.00398 0.00000 -0.00476 -0.00474 -0.24119 D20 1.52386 0.02440 0.00000 0.02304 0.02310 1.54696 D21 3.14159 -0.00354 0.00000 -0.00377 -0.00386 3.13773 D22 0.00000 -0.00365 0.00000 -0.00393 -0.00403 -0.00403 D23 0.24172 0.00209 0.00000 0.00159 0.00169 0.24341 D24 -2.89987 0.00198 0.00000 0.00142 0.00152 -2.89835 D25 -0.47994 -0.02446 0.00000 -0.03049 -0.03069 -0.51063 D26 2.90228 -0.02340 0.00000 -0.02897 -0.02896 2.87332 D27 -3.14134 -0.00195 0.00000 -0.00076 -0.00103 3.14081 D28 0.24088 -0.00089 0.00000 0.00076 0.00069 0.24158 D29 1.24203 0.00096 0.00000 0.00026 -0.00019 1.24185 D30 -1.65893 0.00202 0.00000 0.00179 0.00154 -1.65738 D31 1.25249 0.00915 0.00000 0.00410 0.00313 1.25563 D32 -0.84065 -0.00825 0.00000 -0.00877 -0.00958 -0.85023 D33 -2.97212 0.00292 0.00000 0.00124 0.00086 -2.97126 D34 0.16928 -0.00865 0.00000 -0.00952 -0.00960 0.15968 D35 -2.90165 -0.00469 0.00000 -0.00380 -0.00367 -2.90532 D36 3.07148 -0.00907 0.00000 -0.01055 -0.01082 3.06066 D37 0.00054 -0.00511 0.00000 -0.00483 -0.00489 -0.00434 D38 0.14629 0.03744 0.00000 0.04821 0.04830 0.19459 D39 3.14141 -0.00505 0.00000 -0.00674 -0.00663 3.13478 D40 -1.19274 -0.01913 0.00000 -0.01715 -0.01661 -1.20935 D41 -3.06683 0.03339 0.00000 0.04238 0.04225 -3.02458 D42 -0.07171 -0.00910 0.00000 -0.01258 -0.01269 -0.08440 D43 1.87733 -0.02318 0.00000 -0.02298 -0.02267 1.85466 D44 -0.87988 -0.01373 0.00000 -0.01121 -0.01111 -0.89099 D45 1.00541 0.01325 0.00000 0.02290 0.02118 1.02658 D46 1.29110 -0.02148 0.00000 -0.02507 -0.02359 1.26751 D47 -3.10679 0.00550 0.00000 0.00904 0.00869 -3.09810 D48 -2.95658 -0.01568 0.00000 -0.01786 -0.01701 -2.97360 D49 -1.07129 0.01131 0.00000 0.01625 0.01527 -1.05602 D50 -0.29981 0.02766 0.00000 0.02807 0.02709 -0.27272 D51 -1.89369 -0.05958 0.00000 -0.06160 -0.06242 -1.95611 Item Value Threshold Converged? Maximum Force 0.188863 0.000450 NO RMS Force 0.040546 0.000300 NO Maximum Displacement 0.456291 0.001800 NO RMS Displacement 0.057061 0.001200 NO Predicted change in Energy=-1.210160D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.000504 0.191786 0.043426 2 6 0 0.393206 0.407410 0.029661 3 6 0 0.841277 1.736681 -0.326306 4 6 0 0.000152 2.850619 -0.041475 5 6 0 -1.372011 2.642151 -0.029451 6 6 0 -1.849199 1.315935 -0.102883 7 1 0 1.931779 1.909944 -0.334952 8 1 0 0.399210 3.873235 -0.062481 9 1 0 -2.060548 3.499361 -0.036793 10 1 0 -2.939025 1.146311 -0.086967 11 6 0 1.334655 -0.735785 0.069945 12 6 0 -1.554560 -1.186156 0.103066 13 1 0 -0.894253 -2.026410 0.138637 14 1 0 -2.613210 -1.335417 0.106626 15 1 0 2.388356 -0.559541 0.055449 16 1 0 0.959577 -1.735530 0.113608 17 16 0 -1.149565 1.502304 -1.859327 18 8 0 0.602997 1.491983 -1.803641 19 8 0 -1.677802 -0.011663 -2.214186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410358 0.000000 3 C 2.432192 1.447219 0.000000 4 C 2.842167 2.475646 1.424598 0.000000 5 C 2.479440 2.848431 2.409698 1.387961 0.000000 6 C 1.416122 2.423090 2.732326 2.403981 1.411364 7 H 3.419578 2.181228 1.104214 2.168451 3.397718 8 H 3.939985 3.467055 2.197701 1.097922 2.157286 9 H 3.474217 3.947846 3.407557 2.160410 1.099521 10 H 2.164714 3.415164 3.833603 3.397867 2.167113 11 C 2.512779 1.481501 2.552161 3.828265 4.329709 12 C 1.486358 2.517665 3.803600 4.328230 3.834947 13 H 2.222779 2.755523 4.170023 4.961635 4.695953 14 H 2.221973 3.475904 4.643135 4.937054 4.168950 15 H 3.471167 2.217268 2.794964 4.164385 4.939474 16 H 2.749797 2.218110 3.501966 4.687996 4.961941 17 S 2.315199 2.673427 2.523596 2.538581 2.167298 18 O 2.770087 2.140398 1.516302 2.305329 2.893319 19 O 2.365784 3.082133 3.600910 3.965963 3.450985 6 7 8 9 10 6 C 0.000000 7 H 3.834383 0.000000 8 H 3.405401 2.505497 0.000000 9 H 2.194627 4.307414 2.488142 0.000000 10 H 1.103063 4.936533 4.310514 2.512188 0.000000 11 C 3.791616 2.742331 4.704855 5.429113 4.672393 12 C 2.527783 4.683188 5.426054 4.714834 2.719055 13 H 3.484469 4.868843 6.043121 5.650236 3.781289 14 H 2.767179 5.602168 6.019413 4.868376 2.510500 15 H 4.636739 2.541502 4.860053 6.022951 5.595641 16 H 4.153014 3.799455 5.639438 6.045482 4.852251 17 S 1.899820 3.461873 3.353904 2.853026 2.543651 18 O 2.989454 2.024203 2.956945 3.774359 3.951251 19 O 2.499898 4.500351 4.902677 4.149075 2.730686 11 12 13 14 15 11 C 0.000000 12 C 2.924294 0.000000 13 H 2.576522 1.069251 0.000000 14 H 3.993313 1.069126 1.852919 0.000000 15 H 1.068437 3.992681 3.596408 5.061646 0.000000 16 H 1.068681 2.573482 1.876679 3.595128 1.851416 17 S 3.860373 3.353032 4.063111 3.749652 4.520448 18 O 3.001433 3.932304 4.288740 4.689062 3.294309 19 O 3.849221 2.600822 3.195142 2.830810 4.688821 16 17 18 19 16 H 0.000000 17 S 4.338723 0.000000 18 O 3.770919 1.753477 0.000000 19 O 3.917410 1.642271 2.762524 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 -0.857327 -0.290372 -0.737659 2 6 0 -0.767895 1.045109 -0.293134 3 6 0 0.560498 1.552515 -0.024147 4 6 0 1.665600 1.018315 -0.747237 5 6 0 1.581586 -0.296427 -1.184077 6 6 0 0.344267 -0.964763 -1.064416 7 1 0 0.634490 2.598797 0.320972 8 1 0 2.632365 1.538606 -0.756992 9 1 0 2.480769 -0.816953 -1.543892 10 1 0 0.272318 -2.007600 -1.416642 11 6 0 -1.975199 1.770583 0.166158 12 6 0 -2.164800 -0.996993 -0.759083 13 1 0 -3.050551 -0.491612 -0.437628 14 1 0 -2.217184 -2.011401 -1.092646 15 1 0 -1.893864 2.780955 0.503930 16 1 0 -2.926283 1.283275 0.159248 17 16 0 0.813798 -0.828955 0.771452 18 8 0 0.637029 0.831220 1.307412 19 8 0 -0.546180 -1.661042 1.165335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4494349 1.3088295 1.0467707 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 359.8925262303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998338 -0.038640 -0.014606 -0.040183 Ang= -6.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.133492881785 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0039 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 -0.050134379 -0.164194611 0.060292063 2 6 0.105107485 -0.138240294 0.036258315 3 6 0.054569216 -0.012769432 -0.038383892 4 6 -0.055441768 0.054275249 0.015435155 5 6 0.043579842 0.073347324 0.050589652 6 6 -0.041885473 0.003751899 -0.012247176 7 1 0.005543126 0.001886261 0.007177643 8 1 0.000834579 -0.005652059 0.004379812 9 1 0.000603795 -0.003615248 0.005819430 10 1 -0.002020491 -0.001399691 0.005077876 11 6 -0.069402747 0.096629548 0.001194792 12 6 0.036818038 0.108676650 -0.000795463 13 1 -0.001261208 -0.000712052 -0.001451732 14 1 0.000765105 -0.000892911 -0.001013106 15 1 -0.000715197 -0.001633801 -0.000939105 16 1 0.001739836 -0.000295753 0.001262558 17 16 -0.035449496 -0.116222145 -0.125983166 18 8 -0.028445198 0.015971325 -0.000154518 19 8 0.035194935 0.091089742 -0.006519137 ------------------------------------------------------------------- Cartesian Forces: Max 0.164194611 RMS 0.052322059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116485886 RMS 0.027327550 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= -1.11D-01 DEPred=-1.21D-01 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 5.0454D-01 9.9959D-01 Trust test= 9.16D-01 RLast= 3.33D-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)= 0.10429341 RMS(Int)= 0.01105004 Iteration 2 RMS(Cart)= 0.01187651 RMS(Int)= 0.00263402 Iteration 3 RMS(Cart)= 0.00007123 RMS(Int)= 0.00263338 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00263338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66519 0.03291 0.05744 0.00000 0.05672 2.72191 R2 2.67608 0.05894 0.12357 0.00000 0.12484 2.80092 R3 2.80881 -0.11293 -0.20274 0.00000 -0.20274 2.60607 R4 2.73485 0.05164 0.11462 0.00000 0.11289 2.84773 R5 2.79963 -0.11649 -0.22110 0.00000 -0.22110 2.57853 R6 2.69210 0.06594 0.12792 0.00000 0.12704 2.81914 R7 2.08666 0.00571 0.01713 0.00000 0.01713 2.10380 R8 2.86540 0.02766 0.10079 0.00000 0.10290 2.96830 R9 2.62287 -0.02593 -0.02594 0.00000 -0.02881 2.59406 R10 2.07477 -0.00504 -0.00665 0.00000 -0.00665 2.06812 R11 2.66709 0.06726 0.14052 0.00000 0.13872 2.80581 R12 2.07779 -0.00324 -0.00091 0.00000 -0.00091 2.07688 R13 2.08449 0.00228 0.01307 0.00000 0.01307 2.09756 R14 3.59014 0.10221 0.30168 0.00000 0.30192 3.89206 R15 2.01905 -0.00096 -0.00591 0.00000 -0.00591 2.01314 R16 2.01951 -0.00028 -0.00499 0.00000 -0.00499 2.01453 R17 2.02059 -0.00027 -0.00283 0.00000 -0.00283 2.01776 R18 2.02036 -0.00064 -0.00330 0.00000 -0.00330 2.01705 R19 3.31359 0.00686 0.03085 0.00000 0.03418 3.34777 R20 3.10344 -0.09389 -0.10480 0.00000 -0.10480 2.99864 A1 2.05993 -0.00805 -0.01464 0.00000 -0.01403 2.04590 A2 2.10655 0.01297 0.02440 0.00000 0.02372 2.13027 A3 2.11375 -0.00533 -0.01126 0.00000 -0.01159 2.10216 A4 2.03620 -0.01340 -0.02686 0.00000 -0.02958 2.00662 A5 2.10567 0.01304 0.02321 0.00000 0.02452 2.13019 A6 2.11613 -0.00011 0.00212 0.00000 0.00337 2.11950 A7 2.07856 0.00743 0.01143 0.00000 0.01177 2.09033 A8 2.03959 -0.00872 -0.01995 0.00000 -0.02029 2.01930 A9 1.61357 0.01623 0.06418 0.00000 0.06371 1.67729 A10 2.05101 -0.00546 -0.01657 0.00000 -0.01855 2.03246 A11 1.80103 -0.01217 -0.03220 0.00000 -0.03341 1.76762 A12 1.74456 0.00999 0.02154 0.00000 0.02297 1.76753 A13 2.05782 0.00156 -0.00310 0.00000 -0.00433 2.05349 A14 2.10583 -0.00097 0.00470 0.00000 0.00545 2.11128 A15 2.09369 -0.00071 -0.00227 0.00000 -0.00205 2.09164 A16 2.06569 -0.00355 -0.01094 0.00000 -0.01242 2.05327 A17 2.09663 0.00334 0.00407 0.00000 0.00468 2.10131 A18 2.11825 -0.00013 0.00607 0.00000 0.00673 2.12498 A19 2.13877 0.00493 0.00599 0.00000 0.00216 2.14094 A20 2.05845 -0.00964 -0.01796 0.00000 -0.01978 2.03867 A21 1.52347 0.02185 0.08193 0.00000 0.08110 1.60457 A22 2.06894 -0.00027 -0.00398 0.00000 -0.00558 2.06336 A23 1.40140 0.01529 0.04552 0.00000 0.04433 1.44573 A24 1.97389 -0.01160 -0.03801 0.00000 -0.03535 1.93855 A25 2.09330 0.00079 -0.00220 0.00000 -0.00220 2.09110 A26 2.09434 0.00137 -0.00012 0.00000 -0.00012 2.09422 A27 2.09555 -0.00215 0.00231 0.00000 0.00231 2.09786 A28 2.09400 0.00124 -0.00080 0.00000 -0.00081 2.09318 A29 2.09286 0.00033 -0.00307 0.00000 -0.00309 2.08977 A30 2.09632 -0.00158 0.00386 0.00000 0.00384 2.10017 A31 1.91573 -0.04037 -0.12652 0.00000 -0.12449 1.79124 A32 1.56168 0.05490 0.20061 0.00000 0.20102 1.76270 A33 1.89961 -0.00051 -0.00560 0.00000 0.01021 1.90982 A34 1.75896 0.03976 0.10821 0.00000 0.11107 1.87003 D1 -0.15121 0.00643 0.02439 0.00000 0.02409 -0.12712 D2 -3.05644 0.00874 0.03144 0.00000 0.03164 -3.02480 D3 2.90872 0.00053 0.00174 0.00000 0.00040 2.90911 D4 0.00348 0.00284 0.00878 0.00000 0.00795 0.01143 D5 -0.19514 -0.02687 -0.09754 0.00000 -0.09722 -0.29236 D6 -3.13647 0.00223 0.01059 0.00000 0.00914 -3.12733 D7 1.14313 0.00512 0.01149 0.00000 0.00836 1.15149 D8 3.02847 -0.02184 -0.07629 0.00000 -0.07567 2.95280 D9 0.08714 0.00726 0.03183 0.00000 0.03069 0.11783 D10 -1.91645 0.01015 0.03274 0.00000 0.02991 -1.88653 D11 0.00279 0.00179 0.00559 0.00000 0.00611 0.00890 D12 -3.13482 0.00401 0.01355 0.00000 0.01408 -3.12074 D13 3.06018 -0.00438 -0.01785 0.00000 -0.01837 3.04181 D14 -0.07743 -0.00217 -0.00988 0.00000 -0.01040 -0.08783 D15 0.50327 0.01411 0.05275 0.00000 0.05320 0.55647 D16 3.13828 -0.00143 -0.00533 0.00000 -0.00502 3.13326 D17 -1.35675 0.01709 0.05036 0.00000 0.05060 -1.30615 D18 -2.87620 0.01368 0.04860 0.00000 0.04881 -2.82739 D19 -0.24119 -0.00187 -0.00948 0.00000 -0.00941 -0.25061 D20 1.54696 0.01665 0.04621 0.00000 0.04620 1.59317 D21 3.13773 -0.00293 -0.00773 0.00000 -0.00829 3.12944 D22 -0.00403 -0.00315 -0.00806 0.00000 -0.00862 -0.01265 D23 0.24341 0.00117 0.00337 0.00000 0.00393 0.24734 D24 -2.89835 0.00095 0.00304 0.00000 0.00361 -2.89474 D25 -0.51063 -0.01761 -0.06138 0.00000 -0.06249 -0.57313 D26 2.87332 -0.01696 -0.05792 0.00000 -0.05792 2.81540 D27 3.14081 -0.00107 -0.00207 0.00000 -0.00344 3.13737 D28 0.24158 -0.00042 0.00139 0.00000 0.00113 0.24271 D29 1.24185 -0.00311 -0.00037 0.00000 -0.00294 1.23891 D30 -1.65738 -0.00246 0.00309 0.00000 0.00163 -1.65575 D31 1.25563 0.00632 0.00626 0.00000 0.00050 1.25613 D32 -0.85023 -0.00398 -0.01916 0.00000 -0.02357 -0.87380 D33 -2.97126 0.00238 0.00172 0.00000 -0.00027 -2.97153 D34 0.15968 -0.00753 -0.01920 0.00000 -0.01980 0.13988 D35 -2.90532 -0.00258 -0.00734 0.00000 -0.00659 -2.91191 D36 3.06066 -0.00822 -0.02164 0.00000 -0.02323 3.03743 D37 -0.00434 -0.00326 -0.00977 0.00000 -0.01002 -0.01437 D38 0.19459 0.02831 0.09660 0.00000 0.09691 0.29150 D39 3.13478 -0.00196 -0.01326 0.00000 -0.01240 3.12238 D40 -1.20935 -0.00728 -0.03323 0.00000 -0.02975 -1.23910 D41 -3.02458 0.02345 0.08449 0.00000 0.08339 -2.94119 D42 -0.08440 -0.00682 -0.02537 0.00000 -0.02591 -0.11031 D43 1.85466 -0.01214 -0.04534 0.00000 -0.04326 1.81140 D44 -0.89099 -0.01308 -0.02222 0.00000 -0.02159 -0.91258 D45 1.02658 0.00232 0.04235 0.00000 0.03306 1.05964 D46 1.26751 -0.01580 -0.04718 0.00000 -0.03878 1.22873 D47 -3.09810 -0.00041 0.01739 0.00000 0.01586 -3.08224 D48 -2.97360 -0.01041 -0.03403 0.00000 -0.02945 -3.00305 D49 -1.05602 0.00499 0.03054 0.00000 0.02519 -1.03083 D50 -0.27272 0.01705 0.05418 0.00000 0.04853 -0.22419 D51 -1.95611 -0.02928 -0.12484 0.00000 -0.12921 -2.08532 Item Value Threshold Converged? Maximum Force 0.116486 0.000450 NO RMS Force 0.027328 0.000300 NO Maximum Displacement 0.871954 0.001800 NO RMS Displacement 0.112228 0.001200 NO Predicted change in Energy=-8.263458D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987960 0.093441 0.102320 2 6 0 0.435571 0.310394 0.068274 3 6 0 0.858119 1.696597 -0.345018 4 6 0 -0.004181 2.865752 -0.005829 5 6 0 -1.362322 2.668468 0.023895 6 6 0 -1.858965 1.274989 -0.103006 7 1 0 1.955951 1.880049 -0.367455 8 1 0 0.398246 3.883449 -0.013929 9 1 0 -2.048385 3.526573 0.053237 10 1 0 -2.954668 1.102444 -0.061512 11 6 0 1.326622 -0.722102 0.111251 12 6 0 -1.533851 -1.169689 0.193689 13 1 0 -0.894987 -2.023388 0.249789 14 1 0 -2.594528 -1.289070 0.196880 15 1 0 2.372133 -0.521337 0.072714 16 1 0 0.975712 -1.726128 0.183644 17 16 0 -1.217486 1.497194 -2.047494 18 8 0 0.545433 1.517580 -1.873890 19 8 0 -1.669923 0.112003 -2.675604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440371 0.000000 3 C 2.485605 1.506956 0.000000 4 C 2.943676 2.593980 1.491823 0.000000 5 C 2.603279 2.965620 2.451731 1.372716 0.000000 6 C 1.482182 2.494930 2.760230 2.445443 1.484770 7 H 3.475525 2.228281 1.113281 2.223624 3.433030 8 H 4.037232 3.574196 2.259076 1.094404 2.139442 9 H 3.593509 4.063751 3.457627 2.149172 1.099040 10 H 2.216499 3.483950 3.869204 3.437692 2.235015 11 C 2.454074 1.364502 2.505550 3.828504 4.328280 12 C 1.379073 2.466779 3.771913 4.320241 3.845738 13 H 2.123996 2.692559 4.155174 4.976201 4.720481 14 H 2.121636 3.428750 4.596589 4.900360 4.148537 15 H 3.415999 2.107621 2.717714 4.138286 4.911557 16 H 2.678330 2.110091 3.465308 4.699091 4.980401 17 S 2.577771 2.935569 2.691900 2.741069 2.384012 18 O 2.878345 2.289404 1.570755 2.368396 2.926715 19 O 2.860468 3.464293 3.785970 4.181570 3.730606 6 7 8 9 10 6 C 0.000000 7 H 3.871643 0.000000 8 H 3.450652 2.562233 0.000000 9 H 2.264933 4.350027 2.473434 0.000000 10 H 1.109981 4.981210 4.356408 2.590544 0.000000 11 C 3.765931 2.719633 4.699856 5.426350 4.657065 12 C 2.483985 4.668459 5.413900 4.726453 2.691921 13 H 3.454419 4.872953 6.052498 5.671951 3.756331 14 H 2.684284 5.573926 5.979640 4.848641 2.432243 15 H 4.599984 2.476613 4.827616 5.993908 5.570412 16 H 4.138148 3.777446 5.642682 6.062429 4.848588 17 S 2.059589 3.611068 3.527066 3.036749 2.667912 18 O 2.996000 2.095303 3.013048 3.804966 3.963302 19 O 2.829582 4.647634 5.058225 4.387379 3.076527 11 12 13 14 15 11 C 0.000000 12 C 2.896452 0.000000 13 H 2.578388 1.067753 0.000000 14 H 3.962853 1.067379 1.852151 0.000000 15 H 1.065310 3.961276 3.600220 5.027181 0.000000 16 H 1.066043 2.570532 1.895325 3.596917 1.847652 17 S 4.007236 3.497893 4.216161 3.833631 4.631966 18 O 3.093091 3.977402 4.373018 4.693051 3.359060 19 O 4.176311 3.145488 3.703829 3.327020 4.928751 16 17 18 19 16 H 0.000000 17 S 4.491982 0.000000 18 O 3.865259 1.771564 0.000000 19 O 4.307367 1.586813 2.743391 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 -0.959562 -0.391693 -0.786759 2 6 0 -1.215111 0.813711 -0.040860 3 6 0 0.004665 1.645325 0.261600 4 6 0 1.144974 1.664674 -0.700094 5 6 0 1.398213 0.518200 -1.411302 6 6 0 0.414390 -0.588900 -1.306595 7 1 0 -0.180133 2.584183 0.830625 8 1 0 1.891550 2.464407 -0.672312 9 1 0 2.340976 0.403770 -1.964469 10 1 0 0.600145 -1.513315 -1.892267 11 6 0 -2.402096 1.033750 0.595155 12 6 0 -1.904236 -1.388434 -0.913021 13 1 0 -2.862688 -1.275015 -0.456292 14 1 0 -1.668636 -2.275107 -1.458549 15 1 0 -2.548817 1.933551 1.146260 16 1 0 -3.179438 0.306385 0.539248 17 16 0 1.186143 -0.750200 0.596110 18 8 0 0.569655 0.709050 1.389185 19 8 0 0.398010 -2.017232 1.135972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3206210 1.2003033 0.9911611 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 352.7060975793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981137 -0.093663 -0.054186 -0.160195 Ang= -22.29 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) = 0.335412282435E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 1.0010 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 -0.043060066 -0.032927700 0.019364314 2 6 0.037559514 -0.014805975 0.002611971 3 6 -0.002453092 -0.003770319 -0.045067671 4 6 -0.026264163 -0.000259627 -0.001552039 5 6 0.023391018 -0.004828932 0.023818612 6 6 0.012801869 0.020459324 -0.044005339 7 1 -0.005752181 -0.000045949 0.002370485 8 1 0.004151178 -0.007653093 0.003971902 9 1 0.000045720 -0.009320527 0.004768872 10 1 0.009539533 0.002233382 0.002524996 11 6 -0.019149960 0.035824791 0.003385731 12 6 0.014020832 0.047454510 -0.000104735 13 1 -0.002449064 -0.008343608 0.000447430 14 1 -0.004168236 -0.007399211 -0.000051883 15 1 0.008174202 -0.005810083 -0.001232933 16 1 0.004460219 -0.009276648 0.002615216 17 16 -0.010907131 -0.091413139 -0.040866213 18 8 -0.027317856 0.010604207 0.034821480 19 8 0.027377663 0.079278595 0.032179805 ------------------------------------------------------------------- Cartesian Forces: Max 0.091413139 RMS 0.025288680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089749153 RMS 0.012096374 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 --- 0.00237 0.00237 0.00237 0.00237 0.01049 Eigenvalues --- 0.01706 0.01829 0.02241 0.02345 0.02432 Eigenvalues --- 0.02843 0.04575 0.04880 0.05355 0.06248 Eigenvalues --- 0.08396 0.10000 0.12567 0.13689 0.15208 Eigenvalues --- 0.15595 0.15869 0.15930 0.16000 0.16000 Eigenvalues --- 0.16000 0.16878 0.18613 0.22096 0.23820 Eigenvalues --- 0.24431 0.24994 0.27894 0.28501 0.30787 Eigenvalues --- 0.33307 0.33702 0.33713 0.33721 0.34568 Eigenvalues --- 0.37064 0.37230 0.37230 0.37231 0.37506 Eigenvalues --- 0.38763 0.40199 0.43885 0.44938 0.47773 Eigenvalues --- 0.52389 RFO step: Lambda=-5.05891009D-02 EMin= 2.36799777D-03 Quartic linear search produced a step of 0.24515. Iteration 1 RMS(Cart)= 0.07482443 RMS(Int)= 0.00450135 Iteration 2 RMS(Cart)= 0.00482385 RMS(Int)= 0.00134378 Iteration 3 RMS(Cart)= 0.00001097 RMS(Int)= 0.00134376 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00134376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72191 0.02109 0.01390 0.05173 0.06602 2.78793 R2 2.80092 -0.00618 0.03060 -0.02545 0.00568 2.80660 R3 2.60607 -0.03196 -0.04970 -0.06011 -0.10981 2.49626 R4 2.84773 -0.00467 0.02767 -0.01924 0.00829 2.85602 R5 2.57853 -0.01980 -0.05420 -0.01536 -0.06956 2.50897 R6 2.81914 -0.00440 0.03114 -0.03135 -0.00053 2.81861 R7 2.10380 -0.00573 0.00420 -0.01976 -0.01556 2.08824 R8 2.96830 -0.02653 0.02523 -0.09459 -0.06833 2.89997 R9 2.59406 -0.02622 -0.00706 -0.05813 -0.06580 2.52826 R10 2.06812 -0.00562 -0.00163 -0.01534 -0.01696 2.05116 R11 2.80581 -0.01516 0.03401 -0.05099 -0.01718 2.78863 R12 2.07688 -0.00718 -0.00022 -0.02077 -0.02100 2.05589 R13 2.09756 -0.00967 0.00321 -0.03052 -0.02731 2.07025 R14 3.89206 -0.00048 0.07402 -0.05174 0.02142 3.91348 R15 2.01314 0.00697 -0.00145 0.02006 0.01861 2.03176 R16 2.01453 0.00745 -0.00122 0.02115 0.01993 2.03446 R17 2.01776 0.00523 -0.00069 0.01494 0.01425 2.03201 R18 2.01705 0.00497 -0.00081 0.01435 0.01354 2.03059 R19 3.34777 -0.02070 0.00838 -0.07973 -0.07101 3.27676 R20 2.99864 -0.08975 -0.02569 -0.20619 -0.23188 2.76676 A1 2.04590 -0.00604 -0.00344 -0.02242 -0.02709 2.01881 A2 2.13027 0.01005 0.00581 0.03494 0.04132 2.17158 A3 2.10216 -0.00417 -0.00284 -0.01317 -0.01541 2.08675 A4 2.00662 -0.00903 -0.00725 -0.02315 -0.03211 1.97451 A5 2.13019 0.01272 0.00601 0.04445 0.05154 2.18172 A6 2.11950 -0.00361 0.00083 -0.01619 -0.01481 2.10469 A7 2.09033 -0.00020 0.00289 -0.02019 -0.02021 2.07013 A8 2.01930 -0.00312 -0.00498 -0.00572 -0.01194 2.00736 A9 1.67729 0.00519 0.01562 0.03445 0.05077 1.72806 A10 2.03246 -0.00126 -0.00455 -0.01728 -0.02287 2.00959 A11 1.76762 -0.00041 -0.00819 0.02766 0.01981 1.78743 A12 1.76753 0.00357 0.00563 0.01599 0.02156 1.78909 A13 2.05349 0.00212 -0.00106 -0.00021 -0.00331 2.05019 A14 2.11128 -0.00593 0.00134 -0.02747 -0.02529 2.08599 A15 2.09164 0.00378 -0.00050 0.03160 0.03197 2.12362 A16 2.05327 0.00346 -0.00305 0.00742 0.00267 2.05594 A17 2.10131 0.00365 0.00115 0.02571 0.02726 2.12857 A18 2.12498 -0.00744 0.00165 -0.03546 -0.03309 2.09189 A19 2.14094 0.00194 0.00053 -0.01361 -0.02028 2.12065 A20 2.03867 -0.00558 -0.00485 -0.01569 -0.02294 2.01573 A21 1.60457 0.00553 0.01988 0.03166 0.05262 1.65719 A22 2.06336 -0.00002 -0.00137 -0.00650 -0.01111 2.05224 A23 1.44573 0.00774 0.01087 0.07862 0.08955 1.53528 A24 1.93855 -0.00060 -0.00867 0.00488 -0.00292 1.93563 A25 2.09110 0.00476 -0.00054 0.02642 0.02586 2.11696 A26 2.09422 0.00494 -0.00003 0.02709 0.02703 2.12125 A27 2.09786 -0.00970 0.00057 -0.05351 -0.05297 2.04489 A28 2.09318 0.00475 -0.00020 0.02604 0.02583 2.11901 A29 2.08977 0.00454 -0.00076 0.02556 0.02480 2.11457 A30 2.10017 -0.00930 0.00094 -0.05165 -0.05072 2.04945 A31 1.79124 -0.01073 -0.03052 -0.02735 -0.05945 1.73179 A32 1.76270 0.01007 0.04928 0.01796 0.06771 1.83041 A33 1.90982 0.00539 0.00250 0.01010 0.01612 1.92594 A34 1.87003 0.01440 0.02723 0.04797 0.07642 1.94645 D1 -0.12712 0.00130 0.00591 0.01211 0.01795 -0.10917 D2 -3.02480 0.00165 0.00776 -0.00763 -0.00065 -3.02545 D3 2.90911 -0.00063 0.00010 0.00418 0.00447 2.91358 D4 0.01143 -0.00028 0.00195 -0.01556 -0.01413 -0.00270 D5 -0.29236 -0.01264 -0.02383 -0.12249 -0.14414 -0.43649 D6 -3.12733 0.00098 0.00224 0.01146 0.01396 -3.11338 D7 1.15149 0.00002 0.00205 -0.00804 -0.00591 1.14558 D8 2.95280 -0.01164 -0.01855 -0.11777 -0.13503 2.81777 D9 0.11783 0.00197 0.00752 0.01617 0.02306 0.14089 D10 -1.88653 0.00102 0.00733 -0.00333 0.00320 -1.88334 D11 0.00890 0.00095 0.00150 0.00623 0.00767 0.01657 D12 -3.12074 0.00149 0.00345 0.01154 0.01493 -3.10581 D13 3.04181 -0.00112 -0.00450 -0.00236 -0.00681 3.03500 D14 -0.08783 -0.00057 -0.00255 0.00294 0.00045 -0.08738 D15 0.55647 0.00739 0.01304 0.07775 0.08957 0.64604 D16 3.13326 -0.00138 -0.00123 -0.00604 -0.00804 3.12522 D17 -1.30615 0.00466 0.01240 0.02897 0.04044 -1.26571 D18 -2.82739 0.00956 0.01197 0.10668 0.11763 -2.70977 D19 -0.25061 0.00079 -0.00231 0.02288 0.02002 -0.23059 D20 1.59317 0.00683 0.01133 0.05790 0.06850 1.66167 D21 3.12944 -0.00167 -0.00203 -0.01447 -0.01617 3.11327 D22 -0.01265 -0.00231 -0.00211 -0.02838 -0.03015 -0.04280 D23 0.24734 -0.00077 0.00096 -0.03530 -0.03468 0.21267 D24 -2.89474 -0.00141 0.00088 -0.04920 -0.04866 -2.94340 D25 -0.57313 -0.00940 -0.01532 -0.07050 -0.08638 -0.65951 D26 2.81540 -0.00982 -0.01420 -0.09291 -0.10658 2.70882 D27 3.13737 0.00001 -0.00084 0.01032 0.00794 -3.13788 D28 0.24271 -0.00041 0.00028 -0.01209 -0.01225 0.23045 D29 1.23891 -0.00348 -0.00072 -0.01840 -0.02009 1.21882 D30 -1.65575 -0.00390 0.00040 -0.04081 -0.04029 -1.69604 D31 1.25613 0.00400 0.00012 -0.01304 -0.01545 1.24068 D32 -0.87380 0.00275 -0.00578 -0.00919 -0.01647 -0.89028 D33 -2.97153 0.00301 -0.00007 -0.00571 -0.00670 -2.97823 D34 0.13988 -0.00385 -0.00485 -0.04012 -0.04517 0.09471 D35 -2.91191 0.00062 -0.00162 -0.00950 -0.00977 -2.92169 D36 3.03743 -0.00486 -0.00570 -0.02660 -0.03305 3.00437 D37 -0.01437 -0.00039 -0.00246 0.00401 0.00234 -0.01202 D38 0.29150 0.01578 0.02376 0.14375 0.16761 0.45911 D39 3.12238 0.00107 -0.00304 0.00647 0.00436 3.12674 D40 -1.23910 0.00445 -0.00729 0.05293 0.04783 -1.19126 D41 -2.94119 0.01186 0.02044 0.11607 0.13624 -2.80495 D42 -0.11031 -0.00286 -0.00635 -0.02121 -0.02700 -0.13731 D43 1.81140 0.00053 -0.01061 0.02525 0.01647 1.82787 D44 -0.91258 -0.00971 -0.00529 -0.03944 -0.04443 -0.95700 D45 1.05964 -0.00395 0.00810 -0.03116 -0.02599 1.03365 D46 1.22873 -0.00877 -0.00951 -0.06039 -0.06601 1.16273 D47 -3.08224 -0.00301 0.00389 -0.05211 -0.04757 -3.12980 D48 -3.00305 -0.00597 -0.00722 -0.03807 -0.04319 -3.04624 D49 -1.03083 -0.00021 0.00618 -0.02979 -0.02475 -1.05558 D50 -0.22419 0.00518 0.01190 0.03801 0.04837 -0.17582 D51 -2.08532 -0.00320 -0.03168 0.02649 -0.00567 -2.09099 Item Value Threshold Converged? Maximum Force 0.089749 0.000450 NO RMS Force 0.012096 0.000300 NO Maximum Displacement 0.224040 0.001800 NO RMS Displacement 0.075404 0.001200 NO Predicted change in Energy=-3.311125D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005410 0.064374 0.096548 2 6 0 0.453108 0.281570 0.050847 3 6 0 0.832498 1.669045 -0.412973 4 6 0 -0.014460 2.820778 0.012327 5 6 0 -1.336903 2.626282 0.069635 6 6 0 -1.842809 1.261238 -0.171901 7 1 0 1.918531 1.870896 -0.443309 8 1 0 0.417661 3.815590 0.054403 9 1 0 -2.036642 3.453035 0.171794 10 1 0 -2.925080 1.102987 -0.110054 11 6 0 1.368771 -0.675985 0.136964 12 6 0 -1.580643 -1.117626 0.226677 13 1 0 -0.998550 -2.016431 0.324495 14 1 0 -2.650386 -1.218926 0.221196 15 1 0 2.418380 -0.452555 0.070868 16 1 0 1.094088 -1.705805 0.288837 17 16 0 -1.237212 1.464848 -2.141805 18 8 0 0.478540 1.530608 -1.899763 19 8 0 -1.612951 0.203296 -2.782829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475309 0.000000 3 C 2.492486 1.511342 0.000000 4 C 2.930331 2.582185 1.491545 0.000000 5 C 2.583406 2.949944 2.419816 1.337897 0.000000 6 C 1.485188 2.506112 2.716926 2.410179 1.475678 7 H 3.479138 2.217569 1.105048 2.201438 3.381060 8 H 4.012298 3.534200 2.235663 1.085427 2.119713 9 H 3.542898 4.033816 3.428780 2.124711 1.087930 10 H 2.192381 3.480340 3.812030 3.381936 2.207945 11 C 2.487268 1.327692 2.467628 3.762474 4.269681 12 C 1.320965 2.474835 3.741381 4.243807 3.755119 13 H 2.093265 2.731850 4.180829 4.946157 4.661998 14 H 2.090057 3.451403 4.568701 4.828140 4.066182 15 H 3.462689 2.098008 2.692641 4.078829 4.856067 16 H 2.752889 2.101702 3.456961 4.668542 4.972398 17 S 2.650526 3.010822 2.704487 2.823819 2.499867 18 O 2.887423 2.316381 1.534599 2.358744 2.893936 19 O 2.946052 3.507769 3.707405 4.149612 3.752814 6 7 8 9 10 6 C 0.000000 7 H 3.820081 0.000000 8 H 3.418429 2.506424 0.000000 9 H 2.227032 4.304056 2.483713 0.000000 10 H 1.095527 4.915415 4.308037 2.528139 0.000000 11 C 3.763306 2.669374 4.591914 5.352276 4.654344 12 C 2.426229 4.650200 5.325366 4.593679 2.617636 13 H 3.420862 4.920386 6.007585 5.569202 3.692035 14 H 2.637787 5.555499 5.898058 4.712361 2.361454 15 H 4.599321 2.431595 4.713832 5.925457 5.568215 16 H 4.200117 3.742797 5.567613 6.035627 4.919567 17 S 2.070925 3.606726 3.617724 3.153525 2.666056 18 O 2.906326 2.076205 3.007260 3.783281 3.869179 19 O 2.826486 4.552539 5.022146 4.412496 3.110443 11 12 13 14 15 11 C 0.000000 12 C 2.983645 0.000000 13 H 2.726934 1.075292 0.000000 14 H 4.056538 1.074542 1.837184 0.000000 15 H 1.075160 4.056943 3.766357 5.128578 0.000000 16 H 1.076589 2.739344 2.115867 3.776600 1.836272 17 S 4.070270 3.520912 4.273044 3.844929 4.683557 18 O 3.132064 3.971791 4.439663 4.674247 3.402837 19 O 4.264855 3.286792 3.867834 3.481832 4.982505 16 17 18 19 16 H 0.000000 17 S 4.625583 0.000000 18 O 3.955153 1.733988 0.000000 19 O 4.517505 1.464106 2.629810 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 -0.929594 -0.598851 -0.754861 2 6 0 -1.399863 0.521762 0.081567 3 6 0 -0.328852 1.554446 0.347368 4 6 0 0.638621 1.876498 -0.741202 5 6 0 1.058151 0.867030 -1.512523 6 6 0 0.441810 -0.457974 -1.307302 7 1 0 -0.652434 2.416647 0.958135 8 1 0 1.132142 2.843205 -0.749348 9 1 0 1.903624 0.972151 -2.189070 10 1 0 0.777703 -1.278811 -1.950406 11 6 0 -2.536789 0.535616 0.767115 12 6 0 -1.586073 -1.732944 -0.921646 13 1 0 -2.538866 -1.903061 -0.453139 14 1 0 -1.178688 -2.528608 -1.517965 15 1 0 -2.809384 1.376170 1.379594 16 1 0 -3.230520 -0.286520 0.723849 17 16 0 1.384823 -0.529381 0.535075 18 8 0 0.536081 0.755784 1.331757 19 8 0 1.000766 -1.822606 1.103998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3300581 1.1745968 0.9940823 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 353.4897962521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992927 -0.012303 -0.034783 -0.112848 Ang= -13.64 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) = -0.198077297460E-02 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9999 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 0.003513912 0.026833999 0.006076751 2 6 -0.006711786 0.012491805 -0.001919879 3 6 -0.004214391 -0.002655170 -0.033735528 4 6 0.009362949 0.005253256 -0.001843421 5 6 -0.012497570 -0.009756249 0.013664451 6 6 0.013226209 0.017369388 -0.040318644 7 1 -0.000370985 0.000040230 0.000192253 8 1 0.004988314 -0.002109658 0.004440809 9 1 -0.002929605 -0.002869343 0.005134707 10 1 0.001881050 0.001541655 0.001130831 11 6 0.004335975 -0.003017701 0.006383788 12 6 -0.006741911 -0.019001022 0.004808045 13 1 -0.003011724 -0.006385573 0.001277844 14 1 -0.003476761 -0.006901044 0.000663833 15 1 0.004698875 -0.004700106 -0.000942675 16 1 0.003962541 -0.004250660 0.001955045 17 16 0.003789356 -0.019923892 0.006556494 18 8 -0.012485363 0.008042204 0.023321144 19 8 0.002680915 0.009997880 0.003154152 ------------------------------------------------------------------- Cartesian Forces: Max 0.040318644 RMS 0.011021497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035317253 RMS 0.005963832 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= -3.55D-02 DEPred=-3.31D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.52D-01 DXNew= 8.4853D-01 1.6554D+00 Trust test= 1.07D+00 RLast= 5.52D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.00238 0.01022 Eigenvalues --- 0.01664 0.01819 0.02225 0.02322 0.02484 Eigenvalues --- 0.02813 0.04331 0.05014 0.05303 0.05995 Eigenvalues --- 0.08126 0.09605 0.11977 0.13193 0.14519 Eigenvalues --- 0.15289 0.15482 0.15873 0.16000 0.16000 Eigenvalues --- 0.16004 0.16341 0.18483 0.21843 0.23626 Eigenvalues --- 0.24218 0.24988 0.27610 0.28977 0.32014 Eigenvalues --- 0.33687 0.33712 0.33719 0.33897 0.35604 Eigenvalues --- 0.37071 0.37230 0.37230 0.37237 0.38434 Eigenvalues --- 0.39939 0.43641 0.44134 0.46492 0.51055 Eigenvalues --- 0.52555 RFO step: Lambda=-2.18040653D-02 EMin= 2.36828550D-03 Quartic linear search produced a step of 0.24850. Iteration 1 RMS(Cart)= 0.07955779 RMS(Int)= 0.00380365 Iteration 2 RMS(Cart)= 0.00532689 RMS(Int)= 0.00186022 Iteration 3 RMS(Cart)= 0.00001507 RMS(Int)= 0.00186020 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00186020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78793 0.00339 0.01641 0.01370 0.03122 2.81915 R2 2.80660 0.00245 0.00141 0.00893 0.01086 2.81746 R3 2.49626 0.03532 -0.02729 0.12096 0.09367 2.58993 R4 2.85602 0.00123 0.00206 0.00976 0.01215 2.86817 R5 2.50897 0.01808 -0.01729 0.05379 0.03650 2.54548 R6 2.81861 -0.00100 -0.00013 0.00169 0.00179 2.82040 R7 2.08824 -0.00036 -0.00387 0.00006 -0.00381 2.08443 R8 2.89997 -0.02023 -0.01698 -0.06013 -0.07685 2.82312 R9 2.52826 0.00975 -0.01635 0.02885 0.01283 2.54109 R10 2.05116 0.00022 -0.00422 0.00093 -0.00329 2.04787 R11 2.78863 -0.00853 -0.00427 -0.01200 -0.01616 2.77246 R12 2.05589 0.00019 -0.00522 0.00112 -0.00409 2.05180 R13 2.07025 -0.00202 -0.00679 -0.00511 -0.01190 2.05835 R14 3.91348 -0.01221 0.00532 -0.05077 -0.04650 3.86698 R15 2.03176 0.00367 0.00463 0.00987 0.01450 2.04626 R16 2.03446 0.00333 0.00495 0.00891 0.01386 2.04832 R17 2.03201 0.00382 0.00354 0.01052 0.01406 2.04607 R18 2.03059 0.00411 0.00336 0.01135 0.01471 2.04530 R19 3.27676 -0.00845 -0.01765 -0.04117 -0.06006 3.21671 R20 2.76676 -0.01068 -0.05762 -0.02958 -0.08720 2.67956 A1 2.01881 -0.00206 -0.00673 -0.01764 -0.02698 1.99183 A2 2.17158 -0.00308 0.01027 -0.00829 0.00344 2.17502 A3 2.08675 0.00506 -0.00383 0.02614 0.02353 2.11028 A4 1.97451 -0.00093 -0.00798 -0.00327 -0.01394 1.96057 A5 2.18172 -0.00128 0.01281 -0.00169 0.01226 2.19399 A6 2.10469 0.00229 -0.00368 0.01212 0.00930 2.11399 A7 2.07013 -0.00187 -0.00502 -0.03828 -0.04893 2.02120 A8 2.00736 -0.00025 -0.00297 -0.00634 -0.01128 1.99608 A9 1.72806 0.00196 0.01262 0.04795 0.06198 1.79004 A10 2.00959 -0.00176 -0.00568 -0.01378 -0.02102 1.98857 A11 1.78743 0.00142 0.00492 0.02792 0.03506 1.82249 A12 1.78909 0.00271 0.00536 0.01452 0.01908 1.80817 A13 2.05019 -0.00258 -0.00082 -0.01575 -0.01961 2.03057 A14 2.08599 -0.00235 -0.00628 -0.01162 -0.01688 2.06910 A15 2.12362 0.00488 0.00795 0.03371 0.04310 2.16671 A16 2.05594 -0.00061 0.00066 -0.00617 -0.00853 2.04740 A17 2.12857 0.00358 0.00678 0.02228 0.03030 2.15887 A18 2.09189 -0.00324 -0.00822 -0.01690 -0.02360 2.06828 A19 2.12065 -0.00008 -0.00504 -0.03252 -0.04874 2.07191 A20 2.01573 -0.00173 -0.00570 -0.01326 -0.02301 1.99272 A21 1.65719 0.00143 0.01308 0.04190 0.05831 1.71549 A22 2.05224 -0.00205 -0.00276 -0.01606 -0.02414 2.02810 A23 1.53528 0.00604 0.02225 0.08358 0.10777 1.64305 A24 1.93563 0.00107 -0.00073 0.00494 0.00420 1.93982 A25 2.11696 0.00406 0.00643 0.02338 0.02980 2.14675 A26 2.12125 0.00296 0.00672 0.01645 0.02316 2.14441 A27 2.04489 -0.00703 -0.01316 -0.03976 -0.05293 1.99196 A28 2.11901 0.00374 0.00642 0.02155 0.02790 2.14692 A29 2.11457 0.00481 0.00616 0.02815 0.03425 2.14882 A30 2.04945 -0.00854 -0.01260 -0.04933 -0.06200 1.98745 A31 1.73179 -0.00190 -0.01477 -0.01882 -0.03675 1.69504 A32 1.83041 0.00387 0.01683 0.03819 0.05588 1.88628 A33 1.92594 0.00214 0.00401 0.02528 0.02994 1.95589 A34 1.94645 0.00744 0.01899 0.04218 0.06079 2.00724 D1 -0.10917 0.00050 0.00446 0.01505 0.01977 -0.08940 D2 -3.02545 -0.00018 -0.00016 -0.02222 -0.02300 -3.04846 D3 2.91358 0.00006 0.00111 0.01886 0.02103 2.93462 D4 -0.00270 -0.00062 -0.00351 -0.01840 -0.02174 -0.02444 D5 -0.43649 -0.00974 -0.03582 -0.13729 -0.16954 -0.60604 D6 -3.11338 -0.00027 0.00347 0.00907 0.01307 -3.10031 D7 1.14558 -0.00176 -0.00147 -0.01627 -0.01710 1.12848 D8 2.81777 -0.00876 -0.03355 -0.13859 -0.16946 2.64831 D9 0.14089 0.00070 0.00573 0.00778 0.01315 0.15404 D10 -1.88334 -0.00079 0.00079 -0.01756 -0.01702 -1.90035 D11 0.01657 0.00103 0.00191 0.02057 0.02218 0.03875 D12 -3.10581 0.00048 0.00371 -0.00258 0.00084 -3.10498 D13 3.03500 0.00010 -0.00169 0.02164 0.02023 3.05524 D14 -0.08738 -0.00045 0.00011 -0.00151 -0.00111 -0.08850 D15 0.64604 0.00696 0.02226 0.09110 0.11119 0.75723 D16 3.12522 0.00060 -0.00200 0.00038 -0.00235 3.12287 D17 -1.26571 0.00470 0.01005 0.04114 0.05025 -1.21546 D18 -2.70977 0.00712 0.02923 0.12465 0.15236 -2.55741 D19 -0.23059 0.00076 0.00497 0.03393 0.03882 -0.19177 D20 1.66167 0.00485 0.01702 0.07469 0.09142 1.75309 D21 3.11327 -0.00106 -0.00402 -0.02222 -0.02568 3.08759 D22 -0.04280 -0.00115 -0.00749 -0.01662 -0.02355 -0.06635 D23 0.21267 -0.00136 -0.00862 -0.06007 -0.06925 0.14342 D24 -2.94340 -0.00145 -0.01209 -0.05447 -0.06712 -3.01052 D25 -0.65951 -0.00636 -0.02147 -0.08280 -0.10312 -0.76263 D26 2.70882 -0.00679 -0.02648 -0.11753 -0.14221 2.56660 D27 -3.13788 -0.00054 0.00197 0.00533 0.00631 -3.13156 D28 0.23045 -0.00097 -0.00305 -0.02940 -0.03278 0.19767 D29 1.21882 -0.00383 -0.00499 -0.02239 -0.02757 1.19125 D30 -1.69604 -0.00426 -0.01001 -0.05712 -0.06666 -1.76270 D31 1.24068 -0.00253 -0.00384 -0.04791 -0.05353 1.18715 D32 -0.89028 -0.00169 -0.00409 -0.03309 -0.03766 -0.92794 D33 -2.97823 -0.00133 -0.00166 -0.03416 -0.03629 -3.01453 D34 0.09471 -0.00203 -0.01122 -0.03280 -0.04404 0.05068 D35 -2.92169 0.00067 -0.00243 -0.02420 -0.02606 -2.94775 D36 3.00437 -0.00261 -0.00821 -0.00371 -0.01141 2.99297 D37 -0.01202 0.00008 0.00058 0.00489 0.00657 -0.00546 D38 0.45911 0.01059 0.04165 0.15106 0.19083 0.64994 D39 3.12674 0.00103 0.00108 0.00236 0.00472 3.13146 D40 -1.19126 0.00521 0.01189 0.05119 0.06447 -1.12679 D41 -2.80495 0.00846 0.03386 0.14555 0.17780 -2.62715 D42 -0.13731 -0.00110 -0.00671 -0.00315 -0.00832 -0.14563 D43 1.82787 0.00308 0.00409 0.04568 0.05143 1.87930 D44 -0.95700 -0.00331 -0.01104 -0.02913 -0.04001 -0.99701 D45 1.03365 -0.00055 -0.00646 0.00256 -0.00541 1.02824 D46 1.16273 -0.00290 -0.01640 -0.05463 -0.06846 1.09426 D47 -3.12980 -0.00014 -0.01182 -0.02294 -0.03387 3.11952 D48 -3.04624 -0.00243 -0.01073 -0.03639 -0.04525 -3.09148 D49 -1.05558 0.00033 -0.00615 -0.00470 -0.01065 -1.06623 D50 -0.17582 0.00308 0.01202 0.04921 0.06099 -0.11483 D51 -2.09099 -0.00101 -0.00141 0.00763 0.00688 -2.08411 Item Value Threshold Converged? Maximum Force 0.035317 0.000450 NO RMS Force 0.005964 0.000300 NO Maximum Displacement 0.277343 0.001800 NO RMS Displacement 0.081194 0.001200 NO Predicted change in Energy=-1.625330D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020053 0.075159 0.066519 2 6 0 0.454557 0.294241 0.011035 3 6 0 0.813410 1.674340 -0.508749 4 6 0 0.001951 2.803841 0.032816 5 6 0 -1.325106 2.601413 0.111042 6 6 0 -1.828430 1.279501 -0.278405 7 1 0 1.896627 1.879104 -0.546092 8 1 0 0.478915 3.768053 0.163872 9 1 0 -2.043321 3.388805 0.318557 10 1 0 -2.904701 1.132085 -0.198817 11 6 0 1.396994 -0.653561 0.178126 12 6 0 -1.619515 -1.140280 0.270766 13 1 0 -1.061236 -2.051337 0.445734 14 1 0 -2.693162 -1.277036 0.273877 15 1 0 2.456980 -0.454898 0.080715 16 1 0 1.160130 -1.680112 0.433031 17 16 0 -1.252266 1.471863 -2.232490 18 8 0 0.421743 1.591430 -1.948041 19 8 0 -1.592985 0.274610 -2.911542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491828 0.000000 3 C 2.499980 1.517769 0.000000 4 C 2.913989 2.550180 1.492491 0.000000 5 C 2.544994 2.915518 2.411816 1.344685 0.000000 6 C 1.490935 2.503307 2.681096 2.402241 1.467124 7 H 3.483752 2.213989 1.103033 2.186337 3.366470 8 H 3.986709 3.477257 2.224396 1.083686 2.149031 9 H 3.477190 3.988771 3.432891 2.146385 1.085764 10 H 2.177015 3.468521 3.770205 3.361108 2.179463 11 C 2.526975 1.347009 2.496295 3.731070 4.243722 12 C 1.370534 2.535170 3.801165 4.271049 3.756654 13 H 2.160437 2.826364 4.278552 4.987346 4.672229 14 H 2.161185 3.527908 4.649642 4.896458 4.115879 15 H 3.517233 2.139104 2.753625 4.080299 4.862729 16 H 2.822854 2.138687 3.501358 4.648373 4.961000 17 S 2.700027 3.055068 2.698017 2.911844 2.602562 18 O 2.904531 2.349841 1.493933 2.360076 2.882944 19 O 3.039224 3.568511 3.677417 4.196436 3.823844 6 7 8 9 10 6 C 0.000000 7 H 3.782490 0.000000 8 H 3.422330 2.466188 0.000000 9 H 2.202659 4.306972 2.555275 0.000000 10 H 1.089232 4.871487 4.304501 2.470312 0.000000 11 C 3.787943 2.681141 4.515942 5.310010 4.672814 12 C 2.490096 4.706080 5.339154 4.549122 2.652518 13 H 3.493916 5.018072 6.026343 5.529541 3.734700 14 H 2.754753 5.630251 5.960461 4.711090 2.464153 15 H 4.637009 2.480816 4.664008 5.923119 5.598596 16 H 4.265787 3.764190 5.497180 5.997426 4.983024 17 S 2.046317 3.595178 3.743264 3.287595 2.642313 18 O 2.819266 2.055116 3.033337 3.800601 3.786292 19 O 2.828189 4.510781 5.094614 4.509386 3.132849 11 12 13 14 15 11 C 0.000000 12 C 3.056927 0.000000 13 H 2.840473 1.082735 0.000000 14 H 4.138509 1.082326 1.814458 0.000000 15 H 1.082833 4.138077 3.880684 5.218926 0.000000 16 H 1.083922 2.836225 2.252207 3.877583 1.818542 17 S 4.164981 3.636544 4.429709 3.989299 4.777220 18 O 3.242172 4.068424 4.604252 4.782012 3.527818 19 O 4.398582 3.482773 4.118749 3.710107 5.088026 16 17 18 19 16 H 0.000000 17 S 4.781171 0.000000 18 O 4.113113 1.702208 0.000000 19 O 4.752552 1.417962 2.592581 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 -0.928774 -0.684855 -0.695021 2 6 0 -1.431852 0.391842 0.206748 3 6 0 -0.403552 1.486029 0.428058 4 6 0 0.334586 1.939403 -0.787316 5 6 0 0.766186 0.974104 -1.618036 6 6 0 0.413722 -0.409936 -1.282397 7 1 0 -0.747784 2.309776 1.075844 8 1 0 0.637833 2.977795 -0.851822 9 1 0 1.457798 1.148716 -2.436613 10 1 0 0.764082 -1.176331 -1.972550 11 6 0 -2.562851 0.341358 0.936630 12 6 0 -1.544755 -1.894777 -0.882156 13 1 0 -2.481748 -2.159169 -0.408389 14 1 0 -1.140703 -2.672015 -1.517822 15 1 0 -2.862400 1.130063 1.615410 16 1 0 -3.258451 -0.488435 0.886917 17 16 0 1.502299 -0.423560 0.450297 18 8 0 0.631226 0.796741 1.256280 19 8 0 1.336065 -1.690798 1.064373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3241854 1.1310302 0.9681689 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 351.8526129658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998032 -0.001425 -0.040450 -0.047904 Ang= -7.19 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) = -0.157412254442E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-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 -0.010721406 -0.029744139 0.007091642 2 6 0.000295594 -0.012239879 -0.000744668 3 6 -0.001896340 -0.006198862 -0.016610905 4 6 -0.001494359 0.005568243 -0.000947413 5 6 -0.000868861 0.000257327 0.004160979 6 6 0.011283742 -0.000455430 -0.029839240 7 1 0.002130596 -0.000561170 -0.001745685 8 1 0.001341934 -0.001819699 0.004539500 9 1 -0.000383522 -0.000762899 0.004970461 10 1 -0.002983365 0.000043694 -0.000924736 11 6 -0.011783969 0.010923926 0.002764019 12 6 0.018067807 0.031798376 -0.002245787 13 1 -0.001294610 0.002997303 -0.000392006 14 1 0.003221013 0.000815310 -0.000472357 15 1 -0.001617037 -0.001062819 -0.000273441 16 1 0.000924847 0.001789480 0.000297202 17 16 0.005954526 0.019507174 0.032081810 18 8 -0.002020307 0.005077460 0.011660611 19 8 -0.008156285 -0.025933396 -0.013369987 ------------------------------------------------------------------- Cartesian Forces: Max 0.032081810 RMS 0.010942219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040789933 RMS 0.006116999 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= -1.38D-02 DEPred=-1.63D-02 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 5.81D-01 DXNew= 1.4270D+00 1.7425D+00 Trust test= 8.47D-01 RLast= 5.81D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00239 0.00976 Eigenvalues --- 0.01565 0.01793 0.02106 0.02267 0.02533 Eigenvalues --- 0.02809 0.03973 0.05290 0.05552 0.05818 Eigenvalues --- 0.07665 0.09076 0.11480 0.13007 0.14050 Eigenvalues --- 0.15163 0.15515 0.15827 0.15977 0.16000 Eigenvalues --- 0.16003 0.16012 0.18444 0.21629 0.24439 Eigenvalues --- 0.24882 0.25757 0.27450 0.29771 0.31868 Eigenvalues --- 0.33702 0.33713 0.33722 0.33925 0.37028 Eigenvalues --- 0.37230 0.37230 0.37235 0.38044 0.39416 Eigenvalues --- 0.40924 0.43291 0.44690 0.47372 0.52058 Eigenvalues --- 0.72537 RFO step: Lambda=-1.52114854D-02 EMin= 2.36777175D-03 Quartic linear search produced a step of 0.09737. Iteration 1 RMS(Cart)= 0.06887395 RMS(Int)= 0.00323771 Iteration 2 RMS(Cart)= 0.00454565 RMS(Int)= 0.00118723 Iteration 3 RMS(Cart)= 0.00001160 RMS(Int)= 0.00118720 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00118720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81915 -0.01223 0.00304 -0.01615 -0.01238 2.80677 R2 2.81746 -0.00326 0.00106 -0.00799 -0.00681 2.81065 R3 2.58993 -0.04079 0.00912 -0.07393 -0.06481 2.52512 R4 2.86817 -0.00104 0.00118 -0.00135 0.00024 2.86841 R5 2.54548 -0.01658 0.00355 -0.02287 -0.01931 2.52616 R6 2.82040 0.00377 0.00017 0.00417 0.00473 2.82513 R7 2.08443 0.00205 -0.00037 0.00364 0.00327 2.08770 R8 2.82312 -0.01162 -0.00748 -0.06623 -0.07382 2.74930 R9 2.54109 -0.00043 0.00125 0.01297 0.01454 2.55562 R10 2.04787 -0.00048 -0.00032 -0.00176 -0.00208 2.04579 R11 2.77246 0.00166 -0.00157 -0.00672 -0.00838 2.76409 R12 2.05180 0.00065 -0.00040 0.00082 0.00042 2.05221 R13 2.05835 0.00287 -0.00116 0.00303 0.00187 2.06022 R14 3.86698 -0.01880 -0.00453 -0.10495 -0.10997 3.75701 R15 2.04626 -0.00175 0.00141 0.00154 0.00295 2.04921 R16 2.04832 -0.00183 0.00135 0.00099 0.00234 2.05066 R17 2.04607 -0.00325 0.00137 -0.00226 -0.00089 2.04518 R18 2.04530 -0.00330 0.00143 -0.00205 -0.00062 2.04468 R19 3.21671 -0.00135 -0.00585 -0.03352 -0.04033 3.17637 R20 2.67956 0.03026 -0.00849 0.04522 0.03673 2.71629 A1 1.99183 0.00232 -0.00263 -0.00727 -0.01187 1.97996 A2 2.17502 -0.00464 0.00033 -0.01371 -0.01238 2.16264 A3 2.11028 0.00232 0.00229 0.02277 0.02591 2.13619 A4 1.96057 0.00116 -0.00136 0.00067 -0.00281 1.95776 A5 2.19399 -0.00338 0.00119 -0.00662 -0.00531 2.18868 A6 2.11399 0.00233 0.00091 0.01518 0.01636 2.13035 A7 2.02120 -0.00367 -0.00476 -0.04909 -0.05698 1.96422 A8 1.99608 0.00103 -0.00110 -0.00418 -0.00627 1.98981 A9 1.79004 0.00027 0.00603 0.03941 0.04645 1.83648 A10 1.98857 0.00008 -0.00205 -0.00201 -0.00518 1.98339 A11 1.82249 0.00238 0.00341 0.02530 0.03045 1.85294 A12 1.80817 0.00077 0.00186 0.00878 0.01002 1.81819 A13 2.03057 -0.00158 -0.00191 -0.01356 -0.01749 2.01308 A14 2.06910 0.00056 -0.00164 -0.00268 -0.00413 2.06497 A15 2.16671 0.00118 0.00420 0.02515 0.02986 2.19657 A16 2.04740 -0.00118 -0.00083 -0.00624 -0.00920 2.03820 A17 2.15887 0.00046 0.00295 0.01425 0.01816 2.17703 A18 2.06828 0.00074 -0.00230 -0.00490 -0.00625 2.06204 A19 2.07191 -0.00327 -0.00475 -0.05047 -0.06125 2.01066 A20 1.99272 0.00086 -0.00224 -0.01003 -0.01464 1.97808 A21 1.71549 0.00028 0.00568 0.02785 0.03625 1.75175 A22 2.02810 -0.00067 -0.00235 -0.01095 -0.01675 2.01136 A23 1.64305 0.00452 0.01049 0.07898 0.09126 1.73431 A24 1.93982 -0.00033 0.00041 0.00103 0.00103 1.94085 A25 2.14675 0.00054 0.00290 0.01433 0.01722 2.16398 A26 2.14441 0.00024 0.00226 0.00987 0.01212 2.15653 A27 1.99196 -0.00078 -0.00515 -0.02427 -0.02943 1.96253 A28 2.14692 -0.00029 0.00272 0.00905 0.01176 2.15868 A29 2.14882 -0.00034 0.00333 0.01153 0.01486 2.16368 A30 1.98745 0.00063 -0.00604 -0.02057 -0.02662 1.96083 A31 1.69504 0.00148 -0.00358 -0.00240 -0.00827 1.68677 A32 1.88628 -0.00144 0.00544 0.00438 0.01057 1.89685 A33 1.95589 0.00034 0.00292 0.01952 0.02265 1.97853 A34 2.00724 0.00021 0.00592 0.02425 0.02877 2.03601 D1 -0.08940 0.00023 0.00193 0.01720 0.01963 -0.06977 D2 -3.04846 -0.00072 -0.00224 -0.04153 -0.04313 -3.09159 D3 2.93462 0.00045 0.00205 0.03603 0.03853 2.97315 D4 -0.02444 -0.00051 -0.00212 -0.02269 -0.02423 -0.04867 D5 -0.60604 -0.00541 -0.01651 -0.11070 -0.12488 -0.73091 D6 -3.10031 -0.00064 0.00127 -0.00116 0.00007 -3.10024 D7 1.12848 -0.00075 -0.00166 -0.01460 -0.01625 1.11223 D8 2.64831 -0.00509 -0.01650 -0.12615 -0.14065 2.50766 D9 0.15404 -0.00033 0.00128 -0.01660 -0.01571 0.13833 D10 -1.90035 -0.00044 -0.00166 -0.03004 -0.03203 -1.93238 D11 0.03875 0.00005 0.00216 0.00301 0.00511 0.04386 D12 -3.10498 0.00024 0.00008 0.00798 0.00800 -3.09698 D13 3.05524 0.00024 0.00197 0.02094 0.02297 3.07821 D14 -0.08850 0.00042 -0.00011 0.02591 0.02586 -0.06264 D15 0.75723 0.00391 0.01083 0.06856 0.07817 0.83541 D16 3.12287 0.00104 -0.00023 0.00461 0.00434 3.12720 D17 -1.21546 0.00253 0.00489 0.03581 0.04072 -1.17474 D18 -2.55741 0.00414 0.01484 0.12174 0.13605 -2.42136 D19 -0.19177 0.00127 0.00378 0.05779 0.06221 -0.12956 D20 1.75309 0.00276 0.00890 0.08899 0.09859 1.85168 D21 3.08759 -0.00008 -0.00250 -0.00236 -0.00466 3.08293 D22 -0.06635 -0.00022 -0.00229 -0.00957 -0.01167 -0.07802 D23 0.14342 -0.00092 -0.00674 -0.06421 -0.07115 0.07227 D24 -3.01052 -0.00106 -0.00654 -0.07143 -0.07815 -3.08868 D25 -0.76263 -0.00266 -0.01004 -0.06632 -0.07502 -0.83765 D26 2.56660 -0.00371 -0.01385 -0.11835 -0.13074 2.43587 D27 -3.13156 -0.00023 0.00061 -0.00182 -0.00110 -3.13266 D28 0.19767 -0.00128 -0.00319 -0.05385 -0.05682 0.14086 D29 1.19125 -0.00257 -0.00268 -0.02613 -0.02872 1.16253 D30 -1.76270 -0.00362 -0.00649 -0.07816 -0.08444 -1.84714 D31 1.18715 -0.00405 -0.00521 -0.06841 -0.07403 1.11312 D32 -0.92794 -0.00108 -0.00367 -0.04144 -0.04473 -0.97267 D33 -3.01453 -0.00251 -0.00353 -0.05372 -0.05696 -3.07148 D34 0.05068 -0.00081 -0.00429 -0.02063 -0.02493 0.02574 D35 -2.94775 -0.00099 -0.00254 -0.04575 -0.04886 -2.99661 D36 2.99297 0.00021 -0.00111 0.03098 0.03100 3.02397 D37 -0.00546 0.00003 0.00064 0.00585 0.00707 0.00161 D38 0.64994 0.00471 0.01858 0.11519 0.13143 0.78137 D39 3.13146 0.00037 0.00046 0.00340 0.00439 3.13585 D40 -1.12679 0.00240 0.00628 0.04713 0.05437 -1.07242 D41 -2.62715 0.00486 0.01731 0.14061 0.15583 -2.47132 D42 -0.14563 0.00053 -0.00081 0.02882 0.02879 -0.11684 D43 1.87930 0.00256 0.00501 0.07255 0.07878 1.95808 D44 -0.99701 0.00098 -0.00390 -0.03131 -0.03527 -1.03229 D45 1.02824 0.00155 -0.00053 -0.00968 -0.01083 1.01742 D46 1.09426 -0.00137 -0.00667 -0.06181 -0.06768 1.02658 D47 3.11952 -0.00080 -0.00330 -0.04019 -0.04323 3.07628 D48 -3.09148 -0.00001 -0.00441 -0.03505 -0.03855 -3.13003 D49 -1.06623 0.00056 -0.00104 -0.01342 -0.01410 -1.08033 D50 -0.11483 0.00143 0.00594 0.06171 0.06810 -0.04673 D51 -2.08411 0.00221 0.00067 0.05200 0.05333 -2.03078 Item Value Threshold Converged? Maximum Force 0.040790 0.000450 NO RMS Force 0.006117 0.000300 NO Maximum Displacement 0.272916 0.001800 NO RMS Displacement 0.070289 0.001200 NO Predicted change in Energy=-9.238474D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026613 0.087031 0.019229 2 6 0 0.441766 0.301242 -0.044189 3 6 0 0.797644 1.671168 -0.592517 4 6 0 0.016603 2.768645 0.055966 5 6 0 -1.316530 2.557943 0.141324 6 6 0 -1.816775 1.283971 -0.374639 7 1 0 1.883665 1.868309 -0.639409 8 1 0 0.529286 3.691658 0.295124 9 1 0 -2.040966 3.300301 0.462978 10 1 0 -2.893730 1.138071 -0.288251 11 6 0 1.371227 -0.626602 0.205236 12 6 0 -1.597230 -1.091389 0.286164 13 1 0 -1.039634 -1.989217 0.519151 14 1 0 -2.666369 -1.257541 0.293605 15 1 0 2.437641 -0.459585 0.101426 16 1 0 1.140626 -1.628694 0.551947 17 16 0 -1.266118 1.466328 -2.276258 18 8 0 0.379765 1.645301 -1.985840 19 8 0 -1.593725 0.250281 -2.969092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485277 0.000000 3 C 2.492316 1.517897 0.000000 4 C 2.877621 2.505768 1.494995 0.000000 5 C 2.490856 2.866832 2.407203 1.352378 0.000000 6 C 1.487331 2.485149 2.651901 2.398114 1.462692 7 H 3.475122 2.211121 1.104765 2.186337 3.365470 8 H 3.935769 3.408477 2.223129 1.082586 2.171636 9 H 3.398665 3.926262 3.438873 2.163772 1.085985 10 H 2.164568 3.447519 3.742060 3.353699 2.165209 11 C 2.508687 1.336789 2.499031 3.658550 4.167668 12 C 1.336238 2.491196 3.760216 4.190144 3.662976 13 H 2.135625 2.785336 4.243797 4.895653 4.571224 14 H 2.138213 3.493482 4.621897 4.844067 4.050083 15 H 3.508077 2.140928 2.776915 4.035462 4.816728 16 H 2.815037 2.137390 3.509491 4.565744 4.871772 17 S 2.688695 3.042438 2.671339 2.963219 2.653086 18 O 2.902828 2.362276 1.454868 2.358550 2.869697 19 O 3.046035 3.563830 3.658644 4.252798 3.882889 6 7 8 9 10 6 C 0.000000 7 H 3.755637 0.000000 8 H 3.427760 2.456073 0.000000 9 H 2.194869 4.320716 2.605289 0.000000 10 H 1.090221 4.845623 4.310240 2.442701 0.000000 11 C 3.761636 2.683393 4.400490 5.208652 4.641925 12 C 2.475317 4.661880 5.234471 4.417590 2.642226 13 H 3.480886 4.976790 5.897799 5.383755 3.724178 14 H 2.761819 5.598595 5.891246 4.603666 2.475724 15 H 4.622410 2.504958 4.572981 5.858786 5.579236 16 H 4.253046 3.768350 5.361515 5.867319 4.963563 17 S 1.988123 3.572394 3.845461 3.386334 2.590182 18 O 2.747966 2.030843 3.068017 3.820429 3.722212 19 O 2.801688 4.487503 5.196668 4.613215 3.108873 11 12 13 14 15 11 C 0.000000 12 C 3.005714 0.000000 13 H 2.787025 1.082262 0.000000 14 H 4.087551 1.081998 1.797912 0.000000 15 H 1.084393 4.088213 3.821741 5.169582 0.000000 16 H 1.085161 2.802712 2.210110 3.833759 1.803339 17 S 4.182554 3.635596 4.450438 3.998045 4.804201 18 O 3.308377 4.069396 4.636744 4.785530 3.608611 19 O 4.431279 3.520907 4.182130 3.750904 5.117021 16 17 18 19 16 H 0.000000 17 S 4.834287 0.000000 18 O 4.211688 1.680864 0.000000 19 O 4.837866 1.437400 2.609124 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 -0.879141 -0.750110 -0.651109 2 6 0 -1.422049 0.251617 0.301699 3 6 0 -0.468808 1.413147 0.516617 4 6 0 0.056611 1.968602 -0.768068 5 6 0 0.521552 1.052517 -1.647582 6 6 0 0.422408 -0.351796 -1.250666 7 1 0 -0.849269 2.184470 1.210025 8 1 0 0.149192 3.043019 -0.863201 9 1 0 1.051428 1.289247 -2.565490 10 1 0 0.799247 -1.068877 -1.980303 11 6 0 -2.544298 0.113396 1.014760 12 6 0 -1.431506 -1.947075 -0.869507 13 1 0 -2.347993 -2.279895 -0.399853 14 1 0 -1.015092 -2.692999 -1.533524 15 1 0 -2.892592 0.837154 1.743304 16 1 0 -3.218379 -0.731111 0.914788 17 16 0 1.567142 -0.310426 0.374296 18 8 0 0.676439 0.844120 1.210344 19 8 0 1.538632 -1.608618 0.990738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3458132 1.1287703 0.9696091 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 352.7519689387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998695 -0.009645 -0.025553 -0.043157 Ang= -5.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.259524941410E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9992 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 0.004998274 -0.006039534 0.001333100 2 6 0.001583988 -0.006729258 -0.000062612 3 6 0.004986101 -0.004429914 -0.002010242 4 6 -0.011932332 0.006085434 0.001717306 5 6 0.010569461 0.012668668 0.001957383 6 6 0.002323963 -0.003126759 -0.023705239 7 1 0.002681980 -0.000342219 -0.002151797 8 1 -0.001178834 -0.001709453 0.003584177 9 1 0.001612803 -0.000253775 0.003811688 10 1 -0.005319349 -0.000080370 -0.001914139 11 6 -0.000618154 0.002065269 0.003697147 12 6 -0.001803885 -0.003015755 0.003402915 13 1 -0.000069817 0.000957323 -0.000267368 14 1 0.000984328 0.000797794 -0.000297424 15 1 -0.002160592 0.000511850 -0.000283272 16 1 -0.000295748 0.001621476 -0.000950930 17 16 -0.006976681 0.008692643 0.017487225 18 8 0.003256427 0.003298444 -0.002384093 19 8 -0.002641935 -0.010971865 -0.002963824 ------------------------------------------------------------------- Cartesian Forces: Max 0.023705239 RMS 0.005804189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014477377 RMS 0.003093735 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= -1.02D-02 DEPred=-9.24D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 2.4000D+00 1.5408D+00 Trust test= 1.11D+00 RLast= 5.14D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.00243 0.00943 Eigenvalues --- 0.01436 0.01738 0.02002 0.02250 0.02536 Eigenvalues --- 0.02875 0.04118 0.05446 0.05796 0.05951 Eigenvalues --- 0.07316 0.08629 0.11174 0.12541 0.13606 Eigenvalues --- 0.14808 0.15700 0.15921 0.15941 0.16000 Eigenvalues --- 0.16004 0.16016 0.18494 0.21348 0.22891 Eigenvalues --- 0.24734 0.25308 0.27820 0.29992 0.31716 Eigenvalues --- 0.33712 0.33713 0.33754 0.34060 0.36967 Eigenvalues --- 0.37230 0.37230 0.37237 0.38350 0.38839 Eigenvalues --- 0.41275 0.43021 0.45686 0.49417 0.52936 Eigenvalues --- 0.73224 RFO step: Lambda=-5.89031531D-03 EMin= 2.36857661D-03 Quartic linear search produced a step of 0.44134. Iteration 1 RMS(Cart)= 0.06420456 RMS(Int)= 0.00304670 Iteration 2 RMS(Cart)= 0.00424281 RMS(Int)= 0.00116537 Iteration 3 RMS(Cart)= 0.00001228 RMS(Int)= 0.00116533 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80677 -0.00086 -0.00546 0.00543 0.00064 2.80741 R2 2.81065 0.00804 -0.00301 0.02365 0.02090 2.83154 R3 2.52512 0.00206 -0.02860 0.02543 -0.00317 2.52195 R4 2.86841 0.00391 0.00011 0.01278 0.01311 2.88152 R5 2.52616 -0.00459 -0.00852 -0.01492 -0.02344 2.50272 R6 2.82513 0.00916 0.00209 0.02262 0.02495 2.85008 R7 2.08770 0.00267 0.00144 0.00914 0.01058 2.09828 R8 2.74930 0.00249 -0.03258 0.00551 -0.02740 2.72191 R9 2.55562 -0.00884 0.00642 -0.02656 -0.01943 2.53619 R10 2.04579 -0.00122 -0.00092 -0.00556 -0.00648 2.03932 R11 2.76409 0.01243 -0.00370 0.03127 0.02796 2.79205 R12 2.05221 -0.00012 0.00018 -0.00168 -0.00150 2.05072 R13 2.06022 0.00511 0.00083 0.01770 0.01853 2.07875 R14 3.75701 -0.01448 -0.04854 -0.08416 -0.13316 3.62384 R15 2.04921 -0.00202 0.00130 -0.00511 -0.00381 2.04539 R16 2.05066 -0.00174 0.00103 -0.00410 -0.00307 2.04759 R17 2.04518 -0.00089 -0.00039 -0.00095 -0.00135 2.04383 R18 2.04468 -0.00110 -0.00027 -0.00167 -0.00195 2.04274 R19 3.17637 0.00581 -0.01780 0.01622 -0.00292 3.17345 R20 2.71629 0.01131 0.01621 0.01905 0.03526 2.75155 A1 1.97996 -0.00085 -0.00524 -0.00849 -0.01540 1.96456 A2 2.16264 0.00051 -0.00546 0.00736 0.00233 2.16497 A3 2.13619 0.00038 0.01144 0.00433 0.01611 2.15229 A4 1.95776 0.00057 -0.00124 -0.00051 -0.00408 1.95368 A5 2.18868 -0.00028 -0.00234 0.00524 0.00248 2.19116 A6 2.13035 -0.00021 0.00722 0.00021 0.00704 2.13740 A7 1.96422 -0.00141 -0.02515 -0.02533 -0.05338 1.91085 A8 1.98981 -0.00037 -0.00277 -0.00212 -0.00561 1.98420 A9 1.83648 0.00075 0.02050 0.01964 0.04137 1.87785 A10 1.98339 0.00079 -0.00228 0.00822 0.00531 1.98870 A11 1.85294 -0.00006 0.01344 0.00255 0.01742 1.87035 A12 1.81819 0.00052 0.00442 0.00129 0.00492 1.82311 A13 2.01308 0.00111 -0.00772 -0.00056 -0.01046 2.00262 A14 2.06497 0.00124 -0.00182 0.01316 0.01115 2.07612 A15 2.19657 -0.00223 0.01318 -0.00763 0.00548 2.20205 A16 2.03820 -0.00017 -0.00406 -0.00022 -0.00626 2.03195 A17 2.17703 -0.00174 0.00801 -0.00967 -0.00173 2.17530 A18 2.06204 0.00201 -0.00276 0.01569 0.01288 2.07492 A19 2.01066 -0.00262 -0.02703 -0.02595 -0.05818 1.95248 A20 1.97808 0.00042 -0.00646 0.00021 -0.00834 1.96974 A21 1.75175 0.00196 0.01600 0.01772 0.03646 1.78821 A22 2.01136 0.00059 -0.00739 -0.00267 -0.01278 1.99858 A23 1.73431 0.00170 0.04028 0.03594 0.07818 1.81249 A24 1.94085 -0.00171 0.00045 -0.01756 -0.01762 1.92324 A25 2.16398 -0.00084 0.00760 -0.00377 0.00298 2.16696 A26 2.15653 -0.00025 0.00535 0.00084 0.00534 2.16188 A27 1.96253 0.00110 -0.01299 0.00417 -0.00966 1.95287 A28 2.15868 -0.00015 0.00519 0.00185 0.00695 2.16563 A29 2.16368 -0.00063 0.00656 -0.00174 0.00472 2.16841 A30 1.96083 0.00078 -0.01175 -0.00013 -0.01196 1.94886 A31 1.68677 0.00307 -0.00365 0.00250 -0.00393 1.68284 A32 1.89685 -0.00387 0.00466 -0.03078 -0.02520 1.87165 A33 1.97853 -0.00023 0.01000 -0.00704 0.00309 1.98163 A34 2.03601 -0.00317 0.01270 0.00158 0.01212 2.04813 D1 -0.06977 0.00046 0.00866 0.00755 0.01692 -0.05285 D2 -3.09159 -0.00023 -0.01904 -0.03846 -0.05688 3.13472 D3 2.97315 0.00100 0.01701 0.04361 0.06112 3.03427 D4 -0.04867 0.00031 -0.01069 -0.00240 -0.01267 -0.06134 D5 -0.73091 -0.00175 -0.05511 -0.03577 -0.08838 -0.81930 D6 -3.10024 -0.00025 0.00003 -0.00326 -0.00314 -3.10337 D7 1.11223 0.00043 -0.00717 0.00682 -0.00019 1.11205 D8 2.50766 -0.00229 -0.06208 -0.07142 -0.13135 2.37630 D9 0.13833 -0.00079 -0.00693 -0.03890 -0.04611 0.09223 D10 -1.93238 -0.00012 -0.01414 -0.02883 -0.04316 -1.97554 D11 0.04386 -0.00029 0.00225 -0.03952 -0.03759 0.00627 D12 -3.09698 -0.00015 0.00353 -0.01362 -0.01041 -3.10740 D13 3.07821 0.00023 0.01014 -0.00100 0.00946 3.08766 D14 -0.06264 0.00037 0.01141 0.02490 0.03663 -0.02600 D15 0.83541 0.00144 0.03450 0.02881 0.06172 0.89713 D16 3.12720 0.00088 0.00191 0.01444 0.01624 -3.13974 D17 -1.17474 0.00177 0.01797 0.02682 0.04485 -1.12990 D18 -2.42136 0.00209 0.06004 0.07346 0.13255 -2.28881 D19 -0.12956 0.00154 0.02745 0.05909 0.08707 -0.04249 D20 1.85168 0.00243 0.04351 0.07146 0.11568 1.96736 D21 3.08293 0.00023 -0.00206 0.02777 0.02610 3.10903 D22 -0.07802 0.00074 -0.00515 0.11339 0.10859 0.03057 D23 0.07227 -0.00058 -0.03140 -0.02254 -0.05429 0.01799 D24 -3.08868 -0.00006 -0.03449 0.06308 0.02820 -3.06047 D25 -0.83765 -0.00183 -0.03311 -0.04096 -0.07282 -0.91047 D26 2.43587 -0.00259 -0.05770 -0.07838 -0.13505 2.30082 D27 -3.13266 -0.00069 -0.00049 -0.02155 -0.02164 3.12889 D28 0.14086 -0.00146 -0.02508 -0.05897 -0.08386 0.05699 D29 1.16253 -0.00169 -0.01268 -0.02885 -0.04123 1.12131 D30 -1.84714 -0.00245 -0.03727 -0.06627 -0.10345 -1.95059 D31 1.11312 -0.00084 -0.03267 -0.04343 -0.07646 1.03666 D32 -0.97267 0.00044 -0.01974 -0.02520 -0.04413 -1.01680 D33 -3.07148 -0.00068 -0.02514 -0.03636 -0.06095 -3.13243 D34 0.02574 -0.00050 -0.01100 0.00969 -0.00123 0.02451 D35 -2.99661 -0.00160 -0.02157 -0.04968 -0.07132 -3.06794 D36 3.02397 0.00066 0.01368 0.05222 0.06658 3.09055 D37 0.00161 -0.00045 0.00312 -0.00716 -0.00351 -0.00190 D38 0.78137 0.00210 0.05801 0.03031 0.08577 0.86714 D39 3.13585 0.00045 0.00194 -0.00183 0.00053 3.13638 D40 -1.07242 -0.00026 0.02400 -0.00135 0.02362 -1.04879 D41 -2.47132 0.00287 0.06878 0.08391 0.15069 -2.32063 D42 -0.11684 0.00122 0.01271 0.05177 0.06545 -0.05139 D43 1.95808 0.00051 0.03477 0.05225 0.08854 2.04662 D44 -1.03229 0.00043 -0.01557 -0.02543 -0.04153 -1.07381 D45 1.01742 0.00035 -0.00478 -0.04151 -0.04728 0.97014 D46 1.02658 -0.00127 -0.02987 -0.03720 -0.06581 0.96077 D47 3.07628 -0.00136 -0.01908 -0.05328 -0.07156 3.00472 D48 -3.13003 -0.00039 -0.01701 -0.02783 -0.04409 3.10906 D49 -1.08033 -0.00047 -0.00622 -0.04391 -0.04984 -1.13017 D50 -0.04673 0.00044 0.03005 0.04251 0.07308 0.02635 D51 -2.03078 0.00329 0.02354 0.07835 0.10272 -1.92807 Item Value Threshold Converged? Maximum Force 0.014477 0.000450 NO RMS Force 0.003094 0.000300 NO Maximum Displacement 0.273545 0.001800 NO RMS Displacement 0.065235 0.001200 NO Predicted change in Energy=-4.826663D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028532 0.088187 -0.033414 2 6 0 0.440277 0.302043 -0.096058 3 6 0 0.792716 1.672219 -0.664854 4 6 0 0.027174 2.737733 0.078977 5 6 0 -1.297149 2.531887 0.149794 6 6 0 -1.804083 1.292173 -0.473988 7 1 0 1.884987 1.862115 -0.726435 8 1 0 0.556952 3.605876 0.439878 9 1 0 -2.006677 3.226175 0.588173 10 1 0 -2.892222 1.152593 -0.393199 11 6 0 1.362742 -0.586680 0.240425 12 6 0 -1.601329 -1.066540 0.312359 13 1 0 -1.052397 -1.957355 0.585982 14 1 0 -2.669003 -1.234653 0.329795 15 1 0 2.428594 -0.416987 0.158568 16 1 0 1.138391 -1.591594 0.577869 17 16 0 -1.293385 1.462424 -2.314532 18 8 0 0.344521 1.703903 -2.033351 19 8 0 -1.591043 0.193702 -2.964034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485617 0.000000 3 C 2.494959 1.524836 0.000000 4 C 2.854338 2.476667 1.508197 0.000000 5 C 2.465236 2.837480 2.402127 1.342096 0.000000 6 C 1.498388 2.482003 2.631393 2.397690 1.477490 7 H 3.480760 2.217744 1.110364 2.206097 3.367842 8 H 3.887403 3.349052 2.239429 1.079160 2.162242 9 H 3.345162 3.873796 3.438234 2.152767 1.085192 10 H 2.176177 3.452141 3.731297 3.355368 2.177510 11 C 2.499724 1.324383 2.499417 3.586297 4.099840 12 C 1.334560 2.491582 3.766590 4.144754 3.614918 13 H 2.137396 2.792513 4.259441 4.844211 4.517018 14 H 2.138451 3.494339 4.628470 4.807509 4.012631 15 H 3.499111 2.129611 2.778291 3.965528 4.751536 16 H 2.809072 2.127770 3.509463 4.497419 4.808139 17 S 2.676223 3.045274 2.667821 3.016484 2.686386 18 O 2.914714 2.393216 1.440371 2.373066 2.854253 19 O 2.985981 3.516146 3.626920 4.283764 3.905049 6 7 8 9 10 6 C 0.000000 7 H 3.741363 0.000000 8 H 3.429702 2.482874 0.000000 9 H 2.215760 4.328267 2.595834 0.000000 10 H 1.100026 4.841094 4.313863 2.459069 0.000000 11 C 3.750900 2.684055 4.273945 5.100174 4.640180 12 C 2.494590 4.670173 5.148389 4.320623 2.662474 13 H 3.499714 4.993897 5.793176 5.270639 3.743732 14 H 2.789086 5.607532 5.818043 4.517126 2.504295 15 H 4.608352 2.504604 4.445853 5.755764 5.574864 16 H 4.252137 3.766526 5.231712 5.753474 4.971859 17 S 1.917655 3.575452 3.950305 3.470633 2.518689 18 O 2.686565 2.026351 3.127218 3.836382 3.670224 19 O 2.729900 4.457941 5.276687 4.689010 3.036730 11 12 13 14 15 11 C 0.000000 12 C 3.003524 0.000000 13 H 2.798402 1.081549 0.000000 14 H 4.084461 1.080969 1.789231 0.000000 15 H 1.082376 4.084832 3.830497 5.165597 0.000000 16 H 1.083538 2.802186 2.221125 3.832127 1.794475 17 S 4.216828 3.659377 4.490650 4.019827 4.847838 18 O 3.384317 4.118743 4.713501 4.827100 3.694055 19 O 4.427460 3.510422 4.185666 3.748533 5.126506 16 17 18 19 16 H 0.000000 17 S 4.858657 0.000000 18 O 4.278902 1.679319 0.000000 19 O 4.814787 1.456059 2.625506 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 -0.830762 -0.810999 -0.592056 2 6 0 -1.403483 0.164618 0.370866 3 6 0 -0.499922 1.378713 0.557085 4 6 0 -0.143655 1.952210 -0.791556 5 6 0 0.356037 1.064409 -1.665248 6 6 0 0.453770 -0.333952 -1.198330 7 1 0 -0.899990 2.126807 1.273471 8 1 0 -0.243125 3.015015 -0.950102 9 1 0 0.725203 1.313645 -2.654813 10 1 0 0.862369 -1.035433 -1.940642 11 6 0 -2.531825 0.007919 1.046352 12 6 0 -1.360153 -2.009639 -0.845156 13 1 0 -2.260492 -2.385369 -0.378290 14 1 0 -0.929684 -2.733972 -1.522306 15 1 0 -2.914067 0.721447 1.764896 16 1 0 -3.153669 -0.877369 0.986103 17 16 0 1.615806 -0.229527 0.323567 18 8 0 0.724884 0.921264 1.161451 19 8 0 1.615181 -1.540265 0.957659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3579869 1.1294915 0.9653581 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 353.0389786756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999488 0.003488 -0.016319 -0.027308 Ang= 3.67 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) = -0.309319043734E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003662288 -0.004372909 0.000504777 2 6 -0.008007811 0.005744313 -0.003387396 3 6 0.006022764 -0.001407461 0.005808741 4 6 0.000289215 0.002782593 -0.001182364 5 6 -0.000686234 0.008007992 0.001530740 6 6 -0.003173176 -0.003603898 -0.009901638 7 1 -0.000556275 -0.000103168 -0.002153369 8 1 0.000075377 -0.000479215 0.001750095 9 1 0.000151495 -0.000915811 0.001324928 10 1 -0.002084787 0.000313515 -0.000754714 11 6 0.009735883 -0.009663811 0.000445193 12 6 -0.002933877 -0.002797746 0.000931163 13 1 0.000953623 0.001113301 0.000180920 14 1 0.000112921 0.001480127 -0.000104241 15 1 -0.000328713 0.001094958 0.000560978 16 1 -0.000744951 0.001029802 0.001981795 17 16 -0.009456067 -0.001644339 0.003954392 18 8 0.005668830 0.001960264 -0.003874336 19 8 0.001299493 0.001461492 0.002384333 ------------------------------------------------------------------- Cartesian Forces: Max 0.009901638 RMS 0.003774404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011851646 RMS 0.002028043 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= -4.98D-03 DEPred=-4.83D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.32D-01 DXNew= 2.5913D+00 1.5958D+00 Trust test= 1.03D+00 RLast= 5.32D-01 DXMaxT set to 1.60D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.00243 0.00259 0.00965 Eigenvalues --- 0.01363 0.01718 0.01979 0.02245 0.02535 Eigenvalues --- 0.02909 0.04547 0.05495 0.06017 0.06261 Eigenvalues --- 0.07169 0.08282 0.10900 0.11843 0.13276 Eigenvalues --- 0.14278 0.15568 0.15938 0.15998 0.16000 Eigenvalues --- 0.16004 0.16115 0.18489 0.20272 0.21073 Eigenvalues --- 0.24956 0.25345 0.28580 0.30817 0.31913 Eigenvalues --- 0.33694 0.33713 0.33772 0.34362 0.37022 Eigenvalues --- 0.37230 0.37231 0.37251 0.38449 0.39999 Eigenvalues --- 0.41797 0.42884 0.46163 0.49324 0.50257 Eigenvalues --- 0.74122 RFO step: Lambda=-4.13400843D-03 EMin= 2.36947749D-03 Quartic linear search produced a step of 0.23828. Iteration 1 RMS(Cart)= 0.06547206 RMS(Int)= 0.02118552 Iteration 2 RMS(Cart)= 0.02388591 RMS(Int)= 0.00499474 Iteration 3 RMS(Cart)= 0.00149890 RMS(Int)= 0.00474692 Iteration 4 RMS(Cart)= 0.00001139 RMS(Int)= 0.00474691 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00474691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80741 0.00223 0.00015 0.00303 0.00334 2.81075 R2 2.83154 0.00530 0.00498 0.01975 0.02478 2.85632 R3 2.52195 0.00124 -0.00076 -0.01058 -0.01133 2.51062 R4 2.88152 0.00273 0.00312 0.01100 0.01420 2.89572 R5 2.50272 0.01185 -0.00559 0.03373 0.02814 2.53087 R6 2.85008 0.00386 0.00594 0.01808 0.02405 2.87413 R7 2.09828 -0.00045 0.00252 0.00224 0.00477 2.10305 R8 2.72191 0.00385 -0.00653 0.01026 0.00357 2.72548 R9 2.53619 0.00273 -0.00463 0.00174 -0.00246 2.53374 R10 2.03932 0.00024 -0.00154 -0.00095 -0.00249 2.03683 R11 2.79205 0.00719 0.00666 0.02873 0.03574 2.82779 R12 2.05072 -0.00015 -0.00036 -0.00059 -0.00095 2.04977 R13 2.07875 0.00197 0.00441 0.01345 0.01786 2.09661 R14 3.62384 -0.00599 -0.03173 -0.06610 -0.09800 3.52584 R15 2.04539 -0.00019 -0.00091 -0.00283 -0.00373 2.04166 R16 2.04759 -0.00018 -0.00073 -0.00255 -0.00328 2.04431 R17 2.04383 -0.00039 -0.00032 -0.00284 -0.00316 2.04067 R18 2.04274 -0.00034 -0.00046 -0.00292 -0.00338 2.03935 R19 3.17345 0.00702 -0.00070 0.02862 0.02733 3.20078 R20 2.75155 -0.00260 0.00840 0.00976 0.01817 2.76972 A1 1.96456 0.00021 -0.00367 -0.00067 -0.00473 1.95983 A2 2.16497 0.00178 0.00056 0.00787 0.00818 2.17316 A3 2.15229 -0.00198 0.00384 -0.00579 -0.00221 2.15009 A4 1.95368 0.00067 -0.00097 0.00189 -0.00002 1.95366 A5 2.19116 0.00039 0.00059 0.00242 0.00214 2.19330 A6 2.13740 -0.00104 0.00168 -0.00221 -0.00140 2.13599 A7 1.91085 0.00015 -0.01272 -0.01466 -0.02810 1.88275 A8 1.98420 0.00025 -0.00134 0.00506 0.00362 1.98782 A9 1.87785 0.00007 0.00986 0.01185 0.02220 1.90005 A10 1.98870 0.00044 0.00127 0.01092 0.01234 2.00104 A11 1.87035 -0.00079 0.00415 -0.00524 -0.00082 1.86954 A12 1.82311 -0.00024 0.00117 -0.00765 -0.00681 1.81630 A13 2.00262 0.00078 -0.00249 0.00097 -0.00226 2.00037 A14 2.07612 0.00006 0.00266 0.00585 0.00797 2.08409 A15 2.20205 -0.00078 0.00130 -0.00423 -0.00346 2.19858 A16 2.03195 -0.00077 -0.00149 -0.00315 -0.00529 2.02665 A17 2.17530 0.00054 -0.00041 0.00007 -0.00122 2.17409 A18 2.07492 0.00026 0.00307 0.00519 0.00738 2.08230 A19 1.95248 -0.00093 -0.01386 -0.02112 -0.03633 1.91615 A20 1.96974 0.00058 -0.00199 0.00273 0.00007 1.96981 A21 1.78821 0.00066 0.00869 0.01447 0.02394 1.81215 A22 1.99858 0.00023 -0.00304 -0.00415 -0.00788 1.99071 A23 1.81249 -0.00008 0.01863 0.02044 0.03983 1.85232 A24 1.92324 -0.00047 -0.00420 -0.00853 -0.01288 1.91036 A25 2.16696 -0.00064 0.00071 0.00234 -0.02381 2.14315 A26 2.16188 -0.00037 0.00127 0.00523 -0.02036 2.14152 A27 1.95287 0.00112 -0.00230 0.01548 -0.01552 1.93735 A28 2.16563 -0.00086 0.00166 -0.00502 -0.00491 2.16072 A29 2.16841 -0.00100 0.00113 -0.00703 -0.00744 2.16096 A30 1.94886 0.00187 -0.00285 0.01446 0.01007 1.95893 A31 1.68284 0.00245 -0.00094 0.00615 0.00399 1.68683 A32 1.87165 -0.00196 -0.00601 -0.02222 -0.02791 1.84374 A33 1.98163 -0.00131 0.00074 -0.01273 -0.01201 1.96961 A34 2.04813 -0.00243 0.00289 -0.00494 -0.00302 2.04511 D1 -0.05285 0.00054 0.00403 0.01660 0.02091 -0.03194 D2 3.13472 0.00002 -0.01355 -0.03433 -0.04783 3.08689 D3 3.03427 0.00072 0.01456 0.04456 0.05951 3.09378 D4 -0.06134 0.00020 -0.00302 -0.00637 -0.00923 -0.07058 D5 -0.81930 -0.00014 -0.02106 -0.02751 -0.04789 -0.86719 D6 -3.10337 -0.00014 -0.00075 -0.00502 -0.00577 -3.10914 D7 1.11205 -0.00025 -0.00004 -0.00488 -0.00496 1.10709 D8 2.37630 -0.00046 -0.03130 -0.05573 -0.08627 2.29003 D9 0.09223 -0.00046 -0.01099 -0.03324 -0.04414 0.04808 D10 -1.97554 -0.00057 -0.01028 -0.03310 -0.04334 -2.01887 D11 0.00627 0.00025 -0.00896 0.05544 0.04628 0.05255 D12 -3.10740 -0.00042 -0.00248 -0.06206 -0.06465 3.11114 D13 3.08766 0.00054 0.00225 0.08657 0.08893 -3.10659 D14 -0.02600 -0.00012 0.00873 -0.03094 -0.02200 -0.04801 D15 0.89713 -0.00018 0.01471 0.00625 0.02048 0.91761 D16 -3.13974 0.00075 0.00387 0.01273 0.01649 -3.12325 D17 -1.12990 0.00064 0.01069 0.01367 0.02447 -1.10543 D18 -2.28881 0.00036 0.03158 0.05550 0.08672 -2.20209 D19 -0.04249 0.00130 0.02075 0.06198 0.08273 0.04024 D20 1.96736 0.00119 0.02756 0.06292 0.09070 2.05806 D21 3.10903 0.00106 0.00622 0.15995 0.16205 -3.01210 D22 0.03057 -0.00156 0.02587 -0.33335 -0.30308 -0.27251 D23 0.01799 0.00044 -0.01293 0.10383 0.08650 0.10449 D24 -3.06047 -0.00218 0.00672 -0.38946 -0.37863 2.84408 D25 -0.91047 0.00017 -0.01735 -0.01951 -0.03669 -0.94716 D26 2.30082 -0.00058 -0.03218 -0.05707 -0.08934 2.21148 D27 3.12889 -0.00066 -0.00516 -0.02273 -0.02763 3.10126 D28 0.05699 -0.00140 -0.01998 -0.06029 -0.08028 -0.02329 D29 1.12131 -0.00010 -0.00982 -0.01602 -0.02554 1.09577 D30 -1.95059 -0.00085 -0.02465 -0.05358 -0.07819 -2.02878 D31 1.03666 -0.00038 -0.01822 -0.03453 -0.05273 0.98393 D32 -1.01680 -0.00019 -0.01052 -0.02077 -0.03079 -1.04759 D33 -3.13243 -0.00018 -0.01452 -0.02686 -0.04111 3.10965 D34 0.02451 -0.00026 -0.00029 0.00653 0.00626 0.03078 D35 -3.06794 -0.00112 -0.01699 -0.04468 -0.06143 -3.12937 D36 3.09055 0.00059 0.01587 0.04774 0.06347 -3.12916 D37 -0.00190 -0.00027 -0.00084 -0.00348 -0.00423 -0.00613 D38 0.86714 -0.00030 0.02044 0.01463 0.03420 0.90134 D39 3.13638 -0.00014 0.00013 -0.00493 -0.00464 3.13174 D40 -1.04879 -0.00064 0.00563 -0.00398 0.00197 -1.04683 D41 -2.32063 0.00052 0.03591 0.06262 0.09790 -2.22273 D42 -0.05139 0.00068 0.01559 0.04306 0.05906 0.00766 D43 2.04662 0.00018 0.02110 0.04401 0.06567 2.11229 D44 -1.07381 0.00095 -0.00990 -0.01236 -0.02269 -1.09651 D45 0.97014 -0.00003 -0.01126 -0.03002 -0.04179 0.92835 D46 0.96077 0.00016 -0.01568 -0.02232 -0.03743 0.92334 D47 3.00472 -0.00082 -0.01705 -0.03997 -0.05653 2.94819 D48 3.10906 0.00014 -0.01051 -0.01956 -0.02987 3.07919 D49 -1.13017 -0.00085 -0.01188 -0.03721 -0.04897 -1.17914 D50 0.02635 -0.00002 0.01741 0.03152 0.04918 0.07554 D51 -1.92807 0.00132 0.02448 0.05726 0.08204 -1.84603 Item Value Threshold Converged? Maximum Force 0.011852 0.000450 NO RMS Force 0.002028 0.000300 NO Maximum Displacement 0.447169 0.001800 NO RMS Displacement 0.079749 0.001200 NO Predicted change in Energy=-3.020221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028486 0.066875 -0.108125 2 6 0 0.442198 0.275234 -0.185511 3 6 0 0.795856 1.663074 -0.730414 4 6 0 0.044322 2.694729 0.096682 5 6 0 -1.280534 2.499595 0.163114 6 6 0 -1.804323 1.288886 -0.543319 7 1 0 1.889813 1.847055 -0.819438 8 1 0 0.588647 3.504773 0.554158 9 1 0 -1.971124 3.142109 0.698665 10 1 0 -2.902419 1.155213 -0.458140 11 6 0 1.376771 -0.607028 0.191117 12 6 0 -1.609258 -1.063702 0.278630 13 1 0 -1.065712 -1.931755 0.620929 14 1 0 -2.677717 -1.193936 0.356502 15 1 0 2.429426 -0.366040 0.224366 16 1 0 1.155085 -1.462918 0.814501 17 16 0 -1.340836 1.495336 -2.338798 18 8 0 0.311110 1.769809 -2.084574 19 8 0 -1.612286 0.199911 -2.968388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487384 0.000000 3 C 2.502663 1.532350 0.000000 4 C 2.845782 2.468176 1.520922 0.000000 5 C 2.460736 2.834982 2.410302 1.340796 0.000000 6 C 1.511498 2.490457 2.633620 2.409042 1.496402 7 H 3.491629 2.228918 1.112886 2.227928 3.382649 8 H 3.856537 3.316396 2.254976 1.077843 2.158039 9 H 3.316103 3.850306 3.447606 2.150477 1.084690 10 H 2.195134 3.469171 3.742899 3.370641 2.196322 11 C 2.515741 1.339277 2.517945 3.561732 4.088173 12 C 1.328563 2.493320 3.773335 4.110138 3.580292 13 H 2.127775 2.791941 4.267829 4.786581 4.460112 14 H 2.127319 3.490860 4.627052 4.753811 3.953693 15 H 3.500731 2.127982 2.774429 3.882438 4.688220 16 H 2.821256 2.128239 3.505372 4.362921 4.696599 17 S 2.667202 3.050329 2.679644 3.047749 2.696616 18 O 2.932721 2.420203 1.442262 2.384225 2.849214 19 O 2.922264 3.459911 3.598406 4.285221 3.899347 6 7 8 9 10 6 C 0.000000 7 H 3.746256 0.000000 8 H 3.441063 2.515517 0.000000 9 H 2.237136 4.346105 2.589369 0.000000 10 H 1.109476 4.855375 4.328131 2.480577 0.000000 11 C 3.775347 2.703139 4.202362 5.051933 4.673167 12 C 2.499664 4.682068 5.077171 4.242195 2.671831 13 H 3.503362 5.008911 5.683062 5.154600 3.750634 14 H 2.781528 5.611844 5.725912 4.406545 2.496524 15 H 4.610070 2.505693 4.298886 5.647734 5.586465 16 H 4.263120 3.763708 5.006653 5.567124 4.993752 17 S 1.865794 3.587375 4.016210 3.512165 2.468015 18 O 2.661168 2.024559 3.170179 3.852040 3.653736 19 O 2.665278 4.426711 5.307970 4.715142 2.979663 11 12 13 14 15 11 C 0.000000 12 C 3.022015 0.000000 13 H 2.811647 1.079874 0.000000 14 H 4.100083 1.079180 1.792445 0.000000 15 H 1.080400 4.098859 3.850287 5.175498 0.000000 16 H 1.081803 2.843963 2.277985 3.869429 1.781950 17 S 4.266825 3.670375 4.536588 4.035353 4.924369 18 O 3.458867 4.159487 4.787167 4.865771 3.792138 19 O 4.423583 3.484229 4.210219 3.759368 5.181642 16 17 18 19 16 H 0.000000 17 S 4.992412 0.000000 18 O 4.423511 1.693781 0.000000 19 O 4.973287 1.465672 2.635367 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 -0.787374 -0.874347 -0.520494 2 6 0 -1.383226 0.106641 0.425515 3 6 0 -0.527910 1.371719 0.552440 4 6 0 -0.272719 1.905189 -0.848806 5 6 0 0.263016 1.014952 -1.696273 6 6 0 0.486303 -0.360962 -1.152009 7 1 0 -0.934893 2.121143 1.267452 8 1 0 -0.509683 2.931921 -1.075550 9 1 0 0.520270 1.225737 -2.728718 10 1 0 0.921341 -1.071936 -1.884263 11 6 0 -2.538671 -0.047169 1.085023 12 6 0 -1.293697 -2.075482 -0.777385 13 1 0 -2.218731 -2.440111 -0.356096 14 1 0 -0.866834 -2.768050 -1.486445 15 1 0 -2.987384 0.741725 1.671168 16 1 0 -3.273412 -0.792327 0.810810 17 16 0 1.652066 -0.164539 0.291460 18 8 0 0.753143 1.014468 1.110468 19 8 0 1.652099 -1.459309 0.978310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3680723 1.1230162 0.9590871 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 352.7867641773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999694 0.015649 -0.007393 -0.017680 Ang= 2.84 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) = -0.273719720623E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9992 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 0.006687924 0.006017929 -0.003645813 2 6 0.002726790 -0.002716511 -0.003087156 3 6 0.000847572 -0.002643930 0.001579748 4 6 0.003026560 -0.003612515 -0.003046193 5 6 -0.002683574 -0.000950596 -0.000349767 6 6 -0.003178990 0.000527808 0.004824489 7 1 -0.002895612 0.000021444 -0.001006317 8 1 0.000824244 0.000199256 -0.000244449 9 1 -0.000643919 -0.001042492 -0.001229766 10 1 0.001924523 0.000447232 0.000833551 11 6 -0.005209753 0.019264165 0.023307785 12 6 -0.004888706 -0.004252233 0.009428983 13 1 0.000990216 -0.001501208 -0.002663877 14 1 -0.001098922 -0.000596908 -0.002414536 15 1 0.001808496 -0.003189269 -0.008514511 16 1 -0.001295641 -0.007458604 -0.010233745 17 16 -0.002752583 -0.006571172 -0.005393689 18 8 0.003298907 0.000714214 -0.000318671 19 8 0.002512469 0.007343390 0.002173934 ------------------------------------------------------------------- Cartesian Forces: Max 0.023307785 RMS 0.005484188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011399537 RMS 0.002604168 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 6 8 7 DE= 3.56D-03 DEPred=-3.02D-03 R=-1.18D+00 Trust test=-1.18D+00 RLast= 6.52D-01 DXMaxT set to 7.98D-01 ITU= -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 -0.71922. Iteration 1 RMS(Cart)= 0.05278586 RMS(Int)= 0.00791219 Iteration 2 RMS(Cart)= 0.00853796 RMS(Int)= 0.00095376 Iteration 3 RMS(Cart)= 0.00018696 RMS(Int)= 0.00093507 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00093507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81075 -0.00088 -0.00240 0.00000 -0.00242 2.80833 R2 2.85632 -0.00038 -0.01782 0.00000 -0.01782 2.83850 R3 2.51062 0.00886 0.00815 0.00000 0.00815 2.51877 R4 2.89572 -0.00331 -0.01021 0.00000 -0.01022 2.88550 R5 2.53087 -0.00767 -0.02024 0.00000 -0.02024 2.51062 R6 2.87413 -0.00385 -0.01729 0.00000 -0.01730 2.85683 R7 2.10305 -0.00276 -0.00343 0.00000 -0.00343 2.09962 R8 2.72548 -0.00051 -0.00257 0.00000 -0.00255 2.72293 R9 2.53374 0.00276 0.00177 0.00000 0.00171 2.53545 R10 2.03683 0.00046 0.00179 0.00000 0.00179 2.03862 R11 2.82779 -0.00330 -0.02570 0.00000 -0.02575 2.80204 R12 2.04977 -0.00081 0.00068 0.00000 0.00068 2.05045 R13 2.09661 -0.00189 -0.01285 0.00000 -0.01285 2.08376 R14 3.52584 0.00369 0.07049 0.00000 0.07051 3.59635 R15 2.04166 0.00079 0.00269 0.00000 0.00269 2.04435 R16 2.04431 0.00027 0.00236 0.00000 0.00236 2.04667 R17 2.04067 0.00086 0.00228 0.00000 0.00228 2.04294 R18 2.03935 0.00099 0.00243 0.00000 0.00243 2.04179 R19 3.20078 0.00130 -0.01966 0.00000 -0.01959 3.18120 R20 2.76972 -0.00789 -0.01306 0.00000 -0.01306 2.75665 A1 1.95983 -0.00060 0.00340 0.00000 0.00344 1.96327 A2 2.17316 0.00167 -0.00589 0.00000 -0.00584 2.16732 A3 2.15009 -0.00106 0.00159 0.00000 0.00164 2.15173 A4 1.95366 0.00163 0.00001 0.00000 0.00013 1.95379 A5 2.19330 -0.00035 -0.00154 0.00000 -0.00138 2.19192 A6 2.13599 -0.00125 0.00101 0.00000 0.00116 2.13716 A7 1.88275 -0.00092 0.02021 0.00000 0.02027 1.90302 A8 1.98782 0.00077 -0.00261 0.00000 -0.00260 1.98522 A9 1.90005 0.00148 -0.01596 0.00000 -0.01602 1.88402 A10 2.00104 0.00042 -0.00887 0.00000 -0.00891 1.99213 A11 1.86954 -0.00029 0.00059 0.00000 0.00057 1.87011 A12 1.81630 -0.00141 0.00490 0.00000 0.00493 1.82123 A13 2.00037 0.00085 0.00162 0.00000 0.00170 2.00207 A14 2.08409 -0.00117 -0.00573 0.00000 -0.00564 2.07845 A15 2.19858 0.00032 0.00249 0.00000 0.00259 2.20117 A16 2.02665 -0.00055 0.00381 0.00000 0.00388 2.03054 A17 2.17409 0.00175 0.00087 0.00000 0.00103 2.17512 A18 2.08230 -0.00120 -0.00531 0.00000 -0.00515 2.07715 A19 1.91615 -0.00019 0.02613 0.00000 0.02626 1.94241 A20 1.96981 0.00015 -0.00005 0.00000 0.00003 1.96984 A21 1.81215 0.00031 -0.01722 0.00000 -0.01730 1.79485 A22 1.99071 0.00004 0.00566 0.00000 0.00574 1.99645 A23 1.85232 -0.00102 -0.02865 0.00000 -0.02874 1.82358 A24 1.91036 0.00067 0.00926 0.00000 0.00928 1.91964 A25 2.14315 0.00201 0.01712 0.00000 0.02263 2.16578 A26 2.14152 0.00309 0.01464 0.00000 0.02015 2.16167 A27 1.93735 0.00074 0.01116 0.00000 0.01668 1.95403 A28 2.16072 -0.00036 0.00353 0.00000 0.00384 2.16456 A29 2.16096 0.00000 0.00535 0.00000 0.00566 2.16662 A30 1.95893 0.00065 -0.00724 0.00000 -0.00693 1.95200 A31 1.68683 -0.00018 -0.00287 0.00000 -0.00271 1.68412 A32 1.84374 0.00207 0.02007 0.00000 0.02004 1.86377 A33 1.96961 -0.00120 0.00864 0.00000 0.00864 1.97826 A34 2.04511 -0.00048 0.00217 0.00000 0.00229 2.04740 D1 -0.03194 -0.00059 -0.01504 0.00000 -0.01508 -0.04702 D2 3.08689 0.00049 0.03440 0.00000 0.03440 3.12130 D3 3.09378 -0.00073 -0.04280 0.00000 -0.04286 3.05092 D4 -0.07058 0.00034 0.00664 0.00000 0.00662 -0.06395 D5 -0.86719 0.00038 0.03445 0.00000 0.03439 -0.83280 D6 -3.10914 0.00035 0.00415 0.00000 0.00415 -3.10499 D7 1.10709 -0.00072 0.00357 0.00000 0.00358 1.11067 D8 2.29003 0.00049 0.06205 0.00000 0.06196 2.35200 D9 0.04808 0.00047 0.03175 0.00000 0.03173 0.07981 D10 -2.01887 -0.00061 0.03117 0.00000 0.03116 -1.98772 D11 0.05255 -0.00250 -0.03329 0.00000 -0.03327 0.01928 D12 3.11114 0.00219 0.04650 0.00000 0.04651 -3.12553 D13 -3.10659 -0.00265 -0.06396 0.00000 -0.06398 3.11262 D14 -0.04801 0.00203 0.01583 0.00000 0.01581 -0.03220 D15 0.91761 0.00009 -0.01473 0.00000 -0.01469 0.90292 D16 -3.12325 0.00048 -0.01186 0.00000 -0.01185 -3.13510 D17 -1.10543 0.00015 -0.01760 0.00000 -0.01762 -1.12305 D18 -2.20209 -0.00095 -0.06237 0.00000 -0.06234 -2.26442 D19 0.04024 -0.00057 -0.05950 0.00000 -0.05949 -0.01925 D20 2.05806 -0.00089 -0.06524 0.00000 -0.06526 1.99280 D21 -3.01210 -0.00841 -0.11655 0.00000 -0.11643 -3.12853 D22 -0.27251 0.01018 0.21798 0.00000 0.21783 -0.05469 D23 0.10449 -0.00719 -0.06221 0.00000 -0.06206 0.04243 D24 2.84408 0.01140 0.27232 0.00000 0.27220 3.11628 D25 -0.94716 0.00021 0.02639 0.00000 0.02639 -0.92077 D26 2.21148 0.00012 0.06426 0.00000 0.06430 2.27578 D27 3.10126 -0.00037 0.01987 0.00000 0.01984 3.12109 D28 -0.02329 -0.00046 0.05774 0.00000 0.05775 0.03446 D29 1.09577 0.00132 0.01837 0.00000 0.01832 1.11409 D30 -2.02878 0.00123 0.05624 0.00000 0.05623 -1.97255 D31 0.98393 -0.00093 0.03793 0.00000 0.03791 1.02183 D32 -1.04759 -0.00045 0.02215 0.00000 0.02208 -1.02552 D33 3.10965 -0.00006 0.02957 0.00000 0.02953 3.13918 D34 0.03078 0.00025 -0.00450 0.00000 -0.00451 0.02627 D35 -3.12937 0.00008 0.04419 0.00000 0.04415 -3.08522 D36 -3.12916 0.00034 -0.04565 0.00000 -0.04561 3.10841 D37 -0.00613 0.00016 0.00304 0.00000 0.00304 -0.00309 D38 0.90134 -0.00047 -0.02460 0.00000 -0.02450 0.87684 D39 3.13174 -0.00039 0.00334 0.00000 0.00332 3.13505 D40 -1.04683 -0.00023 -0.00142 0.00000 -0.00145 -1.04828 D41 -2.22273 -0.00034 -0.07041 0.00000 -0.07034 -2.29307 D42 0.00766 -0.00025 -0.04247 0.00000 -0.04252 -0.03486 D43 2.11229 -0.00010 -0.04723 0.00000 -0.04729 2.06499 D44 -1.09651 0.00086 0.01632 0.00000 0.01639 -1.08012 D45 0.92835 0.00006 0.03006 0.00000 0.03013 0.95847 D46 0.92334 0.00037 0.02692 0.00000 0.02685 0.95019 D47 2.94819 -0.00043 0.04066 0.00000 0.04059 2.98879 D48 3.07919 0.00018 0.02148 0.00000 0.02146 3.10066 D49 -1.17914 -0.00062 0.03522 0.00000 0.03521 -1.14393 D50 0.07554 0.00012 -0.03537 0.00000 -0.03541 0.04012 D51 -1.84603 -0.00177 -0.05900 0.00000 -0.05904 -1.90507 Item Value Threshold Converged? Maximum Force 0.011400 0.000450 NO RMS Force 0.002604 0.000300 NO Maximum Displacement 0.315444 0.001800 NO RMS Displacement 0.057653 0.001200 NO Predicted change in Energy=-6.737974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028313 0.082615 -0.054717 2 6 0 0.440963 0.295362 -0.121628 3 6 0 0.793386 1.670630 -0.683752 4 6 0 0.031384 2.726992 0.083644 5 6 0 -1.292998 2.523722 0.153301 6 6 0 -1.804419 1.291428 -0.493630 7 1 0 1.886179 1.858983 -0.753084 8 1 0 0.565081 3.580178 0.472268 9 1 0 -1.997543 3.204463 0.619718 10 1 0 -2.895316 1.153209 -0.411529 11 6 0 1.367203 -0.591406 0.225947 12 6 0 -1.603121 -1.065628 0.302625 13 1 0 -1.055667 -1.950602 0.595616 14 1 0 -2.671367 -1.223910 0.337352 15 1 0 2.432011 -0.406368 0.178198 16 1 0 1.143612 -1.563639 0.647575 17 16 0 -1.307385 1.472182 -2.321770 18 8 0 0.334649 1.723243 -2.048675 19 8 0 -1.597807 0.195766 -2.965504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486106 0.000000 3 C 2.497210 1.526940 0.000000 4 C 2.852163 2.474413 1.511769 0.000000 5 C 2.464210 2.836864 2.404458 1.341700 0.000000 6 C 1.502070 2.484407 2.632210 2.400888 1.482774 7 H 3.483886 2.220877 1.111072 2.212198 3.372029 8 H 3.879377 3.340380 2.243854 1.078790 2.161088 9 H 3.337694 3.867657 3.441069 2.152184 1.085051 10 H 2.181556 3.456979 3.734749 3.359697 2.182833 11 C 2.504311 1.328565 2.504720 3.580004 4.097068 12 C 1.332877 2.492100 3.768725 4.135641 3.605815 13 H 2.134867 2.792615 4.262523 4.829460 4.502393 14 H 2.135498 3.493629 4.628771 4.793627 3.997314 15 H 3.502456 2.132274 2.782440 3.948405 4.739382 16 H 2.814361 2.131026 3.515051 4.468175 4.784129 17 S 2.673632 3.046679 2.671278 3.025372 2.689223 18 O 2.919794 2.400762 1.440911 2.376188 2.852841 19 O 2.968132 3.500591 3.619312 4.284703 3.903746 6 7 8 9 10 6 C 0.000000 7 H 3.742986 0.000000 8 H 3.433055 2.491847 0.000000 9 H 2.221833 4.333381 2.594214 0.000000 10 H 1.102679 4.845355 4.318058 2.465179 0.000000 11 C 3.757930 2.689283 4.255137 5.087749 4.649637 12 C 2.496048 4.673658 5.129658 4.299976 2.665149 13 H 3.501121 4.998638 5.764683 5.240459 3.745971 14 H 2.787303 5.609322 5.794140 4.488235 2.502333 15 H 4.613156 2.509389 4.411854 5.731840 5.582157 16 H 4.259654 3.771948 5.179217 5.709854 4.981557 17 S 1.903106 3.579000 3.969437 3.482738 2.504454 18 O 2.679598 2.025888 3.139501 3.841022 3.665769 19 O 2.711701 4.449634 5.286834 4.697431 3.020433 11 12 13 14 15 11 C 0.000000 12 C 3.008918 0.000000 13 H 2.802564 1.081078 0.000000 14 H 4.089317 1.080467 1.790326 0.000000 15 H 1.081821 4.090525 3.837029 5.170896 0.000000 16 H 1.083051 2.812748 2.233667 3.842619 1.794314 17 S 4.231156 3.662702 4.504438 4.024958 4.874615 18 O 3.405536 4.130541 4.735230 4.838902 3.727349 19 O 4.426769 3.503114 4.193136 3.751915 5.146344 16 17 18 19 16 H 0.000000 17 S 4.903122 0.000000 18 O 4.327561 1.683416 0.000000 19 O 4.864692 1.458758 2.628336 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 -0.818843 -0.828934 -0.572640 2 6 0 -1.398231 0.148352 0.385344 3 6 0 -0.507710 1.376960 0.555762 4 6 0 -0.178829 1.940515 -0.807942 5 6 0 0.331148 1.051706 -1.674024 6 6 0 0.463252 -0.341947 -1.185250 7 1 0 -0.910048 2.125296 1.271721 8 1 0 -0.316583 2.995456 -0.986580 9 1 0 0.669464 1.292056 -2.676576 10 1 0 0.879416 -1.046236 -1.924632 11 6 0 -2.534537 -0.007011 1.055982 12 6 0 -1.341955 -2.028149 -0.827191 13 1 0 -2.249770 -2.400703 -0.373532 14 1 0 -0.912358 -2.743863 -1.513198 15 1 0 -2.940188 0.726568 1.739828 16 1 0 -3.194319 -0.857520 0.936308 17 16 0 1.626283 -0.211772 0.315491 18 8 0 0.733329 0.947025 1.148385 19 8 0 1.625182 -1.518482 0.963937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3605024 1.1274692 0.9633374 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 352.9395324214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.004251 -0.001835 -0.004862 Ang= 0.77 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 -0.011399 0.005552 0.012812 Ang= -2.07 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) = -0.315632821801E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004446370 -0.001468139 -0.000561682 2 6 -0.004318308 0.002988063 -0.003303085 3 6 0.004504191 -0.001865022 0.004575117 4 6 0.001103516 0.000958604 -0.001621983 5 6 -0.001279297 0.005413899 0.001111728 6 6 -0.003045669 -0.002317120 -0.006181577 7 1 -0.001236821 -0.000071390 -0.001848129 8 1 0.000277934 -0.000334768 0.001171729 9 1 -0.000046260 -0.001011504 0.000596344 10 1 -0.000909881 0.000373813 -0.000323674 11 6 0.005371309 -0.002250706 0.007463148 12 6 -0.003477974 -0.003255912 0.003306409 13 1 0.000955199 0.000446767 -0.000660595 14 1 -0.000175366 0.000925289 -0.000783072 15 1 -0.000273606 0.000166005 -0.002127308 16 1 -0.000875351 -0.000407918 -0.001966111 17 16 -0.007658483 -0.003100255 0.001616216 18 8 0.004957750 0.001678984 -0.002862072 19 8 0.001680747 0.003131310 0.002398600 ------------------------------------------------------------------- Cartesian Forces: Max 0.007658483 RMS 0.002855488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005489017 RMS 0.001381526 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 8 7 9 ITU= 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00240 0.00840 0.01160 Eigenvalues --- 0.01692 0.01943 0.02242 0.02519 0.02913 Eigenvalues --- 0.02997 0.04592 0.05473 0.05926 0.06308 Eigenvalues --- 0.07169 0.08253 0.10803 0.11476 0.12973 Eigenvalues --- 0.14275 0.14947 0.15966 0.16000 0.16003 Eigenvalues --- 0.16022 0.16122 0.18591 0.18992 0.21020 Eigenvalues --- 0.24963 0.25145 0.27926 0.31237 0.32779 Eigenvalues --- 0.33713 0.33725 0.33797 0.34302 0.37013 Eigenvalues --- 0.37230 0.37230 0.37291 0.38410 0.39314 Eigenvalues --- 0.41107 0.42719 0.45961 0.49312 0.50088 Eigenvalues --- 0.71630 RFO step: Lambda=-2.86816259D-03 EMin= 2.34837855D-03 Quartic linear search produced a step of 0.00233. Iteration 1 RMS(Cart)= 0.03889744 RMS(Int)= 0.00354004 Iteration 2 RMS(Cart)= 0.00338614 RMS(Int)= 0.00123213 Iteration 3 RMS(Cart)= 0.00004101 RMS(Int)= 0.00123150 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00123150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80833 0.00130 0.00000 0.00343 0.00337 2.81171 R2 2.83850 0.00364 0.00002 0.02465 0.02459 2.86309 R3 2.51877 0.00329 -0.00001 -0.01537 -0.01538 2.50340 R4 2.88550 0.00091 0.00001 0.01113 0.01117 2.89667 R5 2.51062 0.00549 0.00002 0.05135 0.05137 2.56199 R6 2.85683 0.00163 0.00002 0.01966 0.01971 2.87654 R7 2.09962 -0.00111 0.00000 -0.00168 -0.00168 2.09794 R8 2.72293 0.00259 0.00000 0.01541 0.01540 2.73833 R9 2.53545 0.00272 0.00000 0.01105 0.01124 2.54669 R10 2.03862 0.00029 0.00000 0.00024 0.00023 2.03885 R11 2.80204 0.00417 0.00002 0.03594 0.03610 2.83814 R12 2.05045 -0.00035 0.00000 -0.00153 -0.00153 2.04892 R13 2.08376 0.00083 0.00001 0.01489 0.01490 2.09866 R14 3.59635 -0.00360 -0.00006 -0.08081 -0.08094 3.51541 R15 2.04435 -0.00015 0.00000 -0.00303 -0.00303 2.04131 R16 2.04667 -0.00022 0.00000 -0.00302 -0.00302 2.04365 R17 2.04294 -0.00006 0.00000 -0.00364 -0.00364 2.03930 R18 2.04179 0.00001 0.00000 -0.00347 -0.00347 2.03832 R19 3.18120 0.00538 0.00002 0.04378 0.04366 3.22486 R20 2.75665 -0.00413 0.00001 0.00124 0.00125 2.75790 A1 1.96327 -0.00004 0.00000 0.00113 0.00101 1.96428 A2 2.16732 0.00177 0.00001 0.01351 0.01330 2.18061 A3 2.15173 -0.00173 0.00000 -0.01325 -0.01348 2.13825 A4 1.95379 0.00095 0.00000 0.00495 0.00468 1.95847 A5 2.19192 0.00024 0.00000 0.00288 0.00232 2.19424 A6 2.13716 -0.00119 0.00000 -0.00650 -0.00706 2.13010 A7 1.90302 -0.00015 -0.00002 -0.01653 -0.01661 1.88641 A8 1.98522 0.00038 0.00000 0.01071 0.01066 1.99588 A9 1.88402 0.00048 0.00001 0.01575 0.01589 1.89991 A10 1.99213 0.00044 0.00001 0.01718 0.01726 2.00938 A11 1.87011 -0.00066 0.00000 -0.01120 -0.01119 1.85892 A12 1.82123 -0.00057 0.00000 -0.01666 -0.01670 1.80454 A13 2.00207 0.00077 0.00000 0.00316 0.00301 2.00509 A14 2.07845 -0.00029 0.00001 0.00402 0.00347 2.08193 A15 2.20117 -0.00045 0.00000 -0.00446 -0.00501 2.19616 A16 2.03054 -0.00070 0.00000 -0.00461 -0.00484 2.02569 A17 2.17512 0.00088 0.00000 0.00502 0.00425 2.17937 A18 2.07715 -0.00016 0.00001 0.00123 0.00047 2.07762 A19 1.94241 -0.00073 -0.00002 -0.02520 -0.02526 1.91715 A20 1.96984 0.00045 0.00000 0.00529 0.00507 1.97491 A21 1.79485 0.00059 0.00002 0.01788 0.01794 1.81280 A22 1.99645 0.00018 0.00000 -0.00558 -0.00572 1.99072 A23 1.82358 -0.00032 0.00003 0.01888 0.01907 1.84265 A24 1.91964 -0.00018 -0.00001 -0.00728 -0.00730 1.91233 A25 2.16578 -0.00062 0.00000 -0.00445 -0.01156 2.15423 A26 2.16167 -0.00051 0.00000 -0.00146 -0.00856 2.15311 A27 1.95403 0.00129 0.00000 0.01795 0.01077 1.96480 A28 2.16456 -0.00077 0.00000 -0.01102 -0.01180 2.15276 A29 2.16662 -0.00077 0.00000 -0.01283 -0.01361 2.15302 A30 1.95200 0.00154 0.00001 0.02404 0.02328 1.97528 A31 1.68412 0.00174 0.00000 0.01084 0.01043 1.69454 A32 1.86377 -0.00088 -0.00002 -0.02588 -0.02582 1.83796 A33 1.97826 -0.00128 -0.00001 -0.02171 -0.02168 1.95658 A34 2.04740 -0.00192 0.00000 -0.00995 -0.01023 2.03718 D1 -0.04702 0.00023 0.00001 0.02037 0.02046 -0.02655 D2 3.12130 0.00017 -0.00003 -0.03517 -0.03541 3.08589 D3 3.05092 0.00032 0.00004 0.05461 0.05505 3.10597 D4 -0.06395 0.00026 -0.00001 -0.00093 -0.00082 -0.06478 D5 -0.83280 -0.00002 -0.00003 -0.02963 -0.02969 -0.86250 D6 -3.10499 -0.00001 0.00000 -0.00427 -0.00439 -3.10938 D7 1.11067 -0.00037 0.00000 -0.00896 -0.00919 1.10148 D8 2.35200 -0.00020 -0.00006 -0.06429 -0.06408 2.28792 D9 0.07981 -0.00020 -0.00003 -0.03893 -0.03878 0.04103 D10 -1.98772 -0.00056 -0.00003 -0.04362 -0.04358 -2.03130 D11 0.01928 -0.00051 0.00003 -0.05174 -0.05168 -0.03240 D12 -3.12553 0.00031 -0.00004 0.02653 0.02647 -3.09906 D13 3.11262 -0.00035 0.00006 -0.01344 -0.01336 3.09925 D14 -0.03220 0.00047 -0.00001 0.06483 0.06479 0.03259 D15 0.90292 -0.00008 0.00001 0.00347 0.00352 0.90644 D16 -3.13510 0.00069 0.00001 0.02129 0.02128 -3.11382 D17 -1.12305 0.00052 0.00002 0.01693 0.01708 -1.10597 D18 -2.26442 0.00000 0.00006 0.05715 0.05719 -2.20723 D19 -0.01925 0.00077 0.00005 0.07498 0.07495 0.05570 D20 1.99280 0.00060 0.00006 0.07061 0.07075 2.06355 D21 -3.12853 -0.00155 0.00011 -0.16792 -0.16739 2.98726 D22 -0.05469 0.00171 -0.00020 0.07214 0.07144 0.01676 D23 0.04243 -0.00165 0.00006 -0.22915 -0.22860 -0.18617 D24 3.11628 0.00161 -0.00025 0.01091 0.01024 3.12651 D25 -0.92077 0.00017 -0.00002 -0.01854 -0.01868 -0.93945 D26 2.27578 -0.00040 -0.00006 -0.06875 -0.06906 2.20672 D27 3.12109 -0.00057 -0.00002 -0.03273 -0.03272 3.08838 D28 0.03446 -0.00114 -0.00005 -0.08294 -0.08310 -0.04864 D29 1.11409 0.00030 -0.00002 -0.01460 -0.01441 1.09968 D30 -1.97255 -0.00027 -0.00005 -0.06481 -0.06479 -2.03734 D31 1.02183 -0.00051 -0.00003 -0.04343 -0.04329 0.97854 D32 -1.02552 -0.00024 -0.00002 -0.02632 -0.02605 -1.05156 D33 3.13918 -0.00013 -0.00003 -0.03207 -0.03208 3.10710 D34 0.02627 -0.00013 0.00000 0.00728 0.00733 0.03360 D35 -3.08522 -0.00077 -0.00004 -0.05757 -0.05761 3.14036 D36 3.10841 0.00050 0.00004 0.06194 0.06186 -3.11292 D37 -0.00309 -0.00015 0.00000 -0.00291 -0.00307 -0.00616 D38 0.87684 -0.00033 0.00002 0.01292 0.01281 0.88965 D39 3.13505 -0.00020 0.00000 -0.00738 -0.00722 3.12784 D40 -1.04828 -0.00054 0.00000 -0.00675 -0.00660 -1.05488 D41 -2.29307 0.00030 0.00006 0.07401 0.07382 -2.21925 D42 -0.03486 0.00043 0.00004 0.05371 0.05380 0.01893 D43 2.06499 0.00008 0.00004 0.05434 0.05441 2.11940 D44 -1.08012 0.00092 -0.00001 -0.01080 -0.01103 -1.09115 D45 0.95847 -0.00002 -0.00003 -0.03723 -0.03746 0.92101 D46 0.95019 0.00023 -0.00002 -0.02417 -0.02406 0.92614 D47 2.98879 -0.00071 -0.00004 -0.05060 -0.05049 2.93829 D48 3.10066 0.00015 -0.00002 -0.02343 -0.02343 3.07723 D49 -1.14393 -0.00079 -0.00003 -0.04986 -0.04986 -1.19380 D50 0.04012 0.00001 0.00003 0.03737 0.03752 0.07765 D51 -1.90507 0.00050 0.00005 0.06738 0.06750 -1.83757 Item Value Threshold Converged? Maximum Force 0.005489 0.000450 NO RMS Force 0.001382 0.000300 NO Maximum Displacement 0.171536 0.001800 NO RMS Displacement 0.039874 0.001200 NO Predicted change in Energy=-1.777976D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.027504 0.079392 -0.073876 2 6 0 0.443226 0.295761 -0.136813 3 6 0 0.802324 1.676877 -0.696460 4 6 0 0.027367 2.722605 0.092831 5 6 0 -1.304510 2.523223 0.142882 6 6 0 -1.812936 1.287301 -0.542415 7 1 0 1.892758 1.865584 -0.785072 8 1 0 0.561153 3.540824 0.550701 9 1 0 -2.008443 3.165631 0.659963 10 1 0 -2.912357 1.148634 -0.468944 11 6 0 1.390778 -0.582417 0.274277 12 6 0 -1.613410 -1.037377 0.331679 13 1 0 -1.067388 -1.918382 0.632101 14 1 0 -2.682545 -1.180187 0.331251 15 1 0 2.446385 -0.449580 0.087425 16 1 0 1.161147 -1.556230 0.684760 17 16 0 -1.325986 1.470311 -2.328477 18 8 0 0.334360 1.763754 -2.065123 19 8 0 -1.563888 0.161495 -2.928734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487892 0.000000 3 C 2.507556 1.532852 0.000000 4 C 2.850810 2.472902 1.522198 0.000000 5 C 2.469014 2.845065 2.420650 1.347648 0.000000 6 C 1.515083 2.497585 2.648600 2.418750 1.501876 7 H 3.496314 2.232874 1.110185 2.232685 3.393540 8 H 3.859461 3.319189 2.255632 1.078914 2.163915 9 H 3.320487 3.857679 3.457844 2.159267 1.084243 10 H 2.202732 3.478165 3.758943 3.381560 2.202044 11 C 2.531263 1.355746 2.528441 3.579802 4.114225 12 C 1.324740 2.495294 3.776244 4.109339 3.578958 13 H 2.119221 2.788479 4.264597 4.798757 4.474754 14 H 2.118921 3.488258 4.622046 4.757336 3.955971 15 H 3.517632 2.149061 2.799863 3.989290 4.786424 16 H 2.835662 2.149480 3.534049 4.465901 4.797399 17 S 2.665890 3.051732 2.689954 3.043442 2.686392 18 O 2.942246 2.425950 1.449060 2.381262 2.852713 19 O 2.905970 3.441127 3.588647 4.268634 3.883280 6 7 8 9 10 6 C 0.000000 7 H 3.758386 0.000000 8 H 3.451024 2.522675 0.000000 9 H 2.238763 4.358626 2.599141 0.000000 10 H 1.110564 4.868581 4.339069 2.481888 0.000000 11 C 3.798239 2.714206 4.214950 5.074576 4.697434 12 C 2.491582 4.686954 5.073128 4.234277 2.665878 13 H 3.494530 5.008917 5.697518 5.170450 3.744703 14 H 2.758262 5.608591 5.732162 4.410056 2.473162 15 H 4.642765 2.535298 4.437573 5.765678 5.619604 16 H 4.293809 3.795323 5.133997 5.687081 5.024017 17 S 1.860277 3.591470 4.017211 3.502946 2.465342 18 O 2.675169 2.019284 3.170481 3.857471 3.669786 19 O 2.650279 4.409945 5.295483 4.701192 2.973782 11 12 13 14 15 11 C 0.000000 12 C 3.038985 0.000000 13 H 2.820536 1.079150 0.000000 14 H 4.117346 1.078630 1.801159 0.000000 15 H 1.080215 4.109392 3.847162 5.186440 0.000000 16 H 1.081453 2.844651 2.258383 3.878187 1.798144 17 S 4.285887 3.667089 4.507232 3.992436 4.873740 18 O 3.477546 4.169509 4.774730 4.848826 3.740716 19 O 4.420717 3.474196 4.153547 3.698514 5.054989 16 17 18 19 16 H 0.000000 17 S 4.942204 0.000000 18 O 4.389502 1.706521 0.000000 19 O 4.840840 1.459419 2.629906 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 -0.798940 -0.853834 -0.543558 2 6 0 -1.392543 0.141752 0.389322 3 6 0 -0.516054 1.390386 0.538701 4 6 0 -0.201354 1.916221 -0.854694 5 6 0 0.339599 1.010854 -1.693643 6 6 0 0.506765 -0.378001 -1.147042 7 1 0 -0.912475 2.145699 1.249239 8 1 0 -0.414451 2.947313 -1.090265 9 1 0 0.624515 1.210080 -2.720636 10 1 0 0.942319 -1.099740 -1.870048 11 6 0 -2.582543 0.017703 1.026942 12 6 0 -1.324738 -2.036482 -0.826077 13 1 0 -2.233682 -2.404441 -0.375534 14 1 0 -0.853003 -2.754892 -1.477842 15 1 0 -2.916826 0.694141 1.799957 16 1 0 -3.223905 -0.847205 0.926299 17 16 0 1.638621 -0.204920 0.319101 18 8 0 0.750064 1.005916 1.129382 19 8 0 1.573489 -1.488894 1.009806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3601717 1.1224568 0.9611318 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 352.5471970748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.010727 0.003698 -0.001880 Ang= 1.32 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) = -0.301230649500E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009073744 0.014360552 -0.001309646 2 6 0.017436609 -0.011689261 0.009097184 3 6 -0.004247878 -0.001524318 -0.000305756 4 6 -0.004536112 -0.005604751 -0.001675463 5 6 0.005137460 -0.003738022 -0.000975146 6 6 0.000732389 0.004344275 0.006809653 7 1 -0.001924771 -0.000010603 0.000252098 8 1 0.000146455 -0.000033030 -0.000855613 9 1 0.000097791 -0.000708716 -0.001640829 10 1 0.002912595 0.000368032 0.001194948 11 6 -0.020282212 0.013203231 -0.018840321 12 6 -0.005559209 -0.011714734 0.000202726 13 1 0.000150004 -0.001089945 0.001695274 14 1 -0.001408063 -0.000540240 0.001598227 15 1 -0.000362647 0.003553530 0.004627306 16 1 -0.001032688 0.001911560 0.001649128 17 16 0.002545436 -0.001442683 -0.003343711 18 8 -0.000130075 -0.001483016 0.003290979 19 8 0.001251173 0.001838138 -0.001471039 ------------------------------------------------------------------- Cartesian Forces: Max 0.020282212 RMS 0.006231060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031052727 RMS 0.003871922 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 8 7 10 9 DE= 1.44D-03 DEPred=-1.78D-03 R=-8.10D-01 Trust test=-8.10D-01 RLast= 4.41D-01 DXMaxT set to 3.99D-01 ITU= -1 0 -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 -0.66881. Iteration 1 RMS(Cart)= 0.02655208 RMS(Int)= 0.00108529 Iteration 2 RMS(Cart)= 0.00122674 RMS(Int)= 0.00027273 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00027272 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81171 -0.00467 -0.00226 0.00000 -0.00224 2.80946 R2 2.86309 -0.00243 -0.01645 0.00000 -0.01643 2.84666 R3 2.50340 0.01534 0.01028 0.00000 0.01028 2.51368 R4 2.89667 -0.00659 -0.00747 0.00000 -0.00748 2.88919 R5 2.56199 -0.03105 -0.03435 0.00000 -0.03435 2.52764 R6 2.87654 -0.00546 -0.01318 0.00000 -0.01319 2.86335 R7 2.09794 -0.00191 0.00112 0.00000 0.00112 2.09907 R8 2.73833 -0.00417 -0.01030 0.00000 -0.01030 2.72803 R9 2.54669 -0.00673 -0.00752 0.00000 -0.00756 2.53912 R10 2.03885 -0.00032 -0.00016 0.00000 -0.00016 2.03870 R11 2.83814 -0.00634 -0.02414 0.00000 -0.02417 2.81396 R12 2.04892 -0.00127 0.00102 0.00000 0.00102 2.04994 R13 2.09866 -0.00285 -0.00997 0.00000 -0.00997 2.08870 R14 3.51541 0.00464 0.05413 0.00000 0.05414 3.56956 R15 2.04131 -0.00072 0.00203 0.00000 0.00203 2.04334 R16 2.04365 -0.00088 0.00202 0.00000 0.00202 2.04567 R17 2.03930 0.00144 0.00244 0.00000 0.00244 2.04173 R18 2.03832 0.00147 0.00232 0.00000 0.00232 2.04064 R19 3.22486 -0.00345 -0.02920 0.00000 -0.02917 3.19569 R20 2.75790 -0.00125 -0.00084 0.00000 -0.00084 2.75707 A1 1.96428 -0.00200 -0.00068 0.00000 -0.00065 1.96363 A2 2.18061 0.00086 -0.00889 0.00000 -0.00885 2.17177 A3 2.13825 0.00114 0.00901 0.00000 0.00906 2.14731 A4 1.95847 0.00174 -0.00313 0.00000 -0.00307 1.95540 A5 2.19424 -0.00082 -0.00155 0.00000 -0.00143 2.19281 A6 2.13010 -0.00093 0.00472 0.00000 0.00484 2.13494 A7 1.88641 -0.00097 0.01111 0.00000 0.01112 1.89753 A8 1.99588 0.00032 -0.00713 0.00000 -0.00711 1.98876 A9 1.89991 0.00118 -0.01063 0.00000 -0.01066 1.88926 A10 2.00938 0.00021 -0.01154 0.00000 -0.01156 1.99783 A11 1.85892 0.00058 0.00748 0.00000 0.00748 1.86640 A12 1.80454 -0.00116 0.01117 0.00000 0.01117 1.81571 A13 2.00509 0.00077 -0.00201 0.00000 -0.00198 2.00310 A14 2.08193 -0.00084 -0.00232 0.00000 -0.00220 2.07973 A15 2.19616 0.00007 0.00335 0.00000 0.00348 2.19964 A16 2.02569 0.00040 0.00324 0.00000 0.00329 2.02898 A17 2.17937 0.00062 -0.00284 0.00000 -0.00267 2.17670 A18 2.07762 -0.00102 -0.00031 0.00000 -0.00014 2.07747 A19 1.91715 -0.00014 0.01689 0.00000 0.01690 1.93405 A20 1.97491 -0.00044 -0.00339 0.00000 -0.00334 1.97157 A21 1.81280 0.00042 -0.01200 0.00000 -0.01201 1.80078 A22 1.99072 -0.00006 0.00383 0.00000 0.00386 1.99458 A23 1.84265 -0.00025 -0.01276 0.00000 -0.01280 1.82986 A24 1.91233 0.00054 0.00488 0.00000 0.00489 1.91722 A25 2.15423 -0.00016 0.00773 0.00000 0.00931 2.16354 A26 2.15311 -0.00070 0.00572 0.00000 0.00731 2.16042 A27 1.96480 0.00171 -0.00720 0.00000 -0.00562 1.95918 A28 2.15276 0.00037 0.00789 0.00000 0.00806 2.16082 A29 2.15302 0.00081 0.00910 0.00000 0.00927 2.16229 A30 1.97528 -0.00105 -0.01557 0.00000 -0.01540 1.95988 A31 1.69454 -0.00238 -0.00697 0.00000 -0.00688 1.68766 A32 1.83796 0.00359 0.01727 0.00000 0.01725 1.85520 A33 1.95658 -0.00023 0.01450 0.00000 0.01449 1.97107 A34 2.03718 0.00076 0.00684 0.00000 0.00690 2.04408 D1 -0.02655 -0.00004 -0.01369 0.00000 -0.01371 -0.04026 D2 3.08589 -0.00036 0.02368 0.00000 0.02372 3.10962 D3 3.10597 0.00006 -0.03682 0.00000 -0.03691 3.06906 D4 -0.06478 -0.00025 0.00055 0.00000 0.00052 -0.06425 D5 -0.86250 -0.00002 0.01986 0.00000 0.01987 -0.84263 D6 -3.10938 0.00053 0.00294 0.00000 0.00296 -3.10642 D7 1.10148 -0.00016 0.00615 0.00000 0.00620 1.10768 D8 2.28792 -0.00012 0.04286 0.00000 0.04280 2.33071 D9 0.04103 0.00043 0.02593 0.00000 0.02589 0.06693 D10 -2.03130 -0.00026 0.02915 0.00000 0.02913 -2.00216 D11 -0.03240 0.00104 0.03457 0.00000 0.03456 0.00216 D12 -3.09906 -0.00124 -0.01770 0.00000 -0.01770 -3.11676 D13 3.09925 0.00113 0.00894 0.00000 0.00893 3.10819 D14 0.03259 -0.00114 -0.04333 0.00000 -0.04333 -0.01074 D15 0.90644 -0.00042 -0.00236 0.00000 -0.00236 0.90408 D16 -3.11382 -0.00073 -0.01423 0.00000 -0.01423 -3.12804 D17 -1.10597 -0.00121 -0.01142 0.00000 -0.01145 -1.11742 D18 -2.20723 -0.00012 -0.03825 0.00000 -0.03825 -2.24548 D19 0.05570 -0.00042 -0.05013 0.00000 -0.05011 0.00559 D20 2.06355 -0.00091 -0.04732 0.00000 -0.04734 2.01621 D21 2.98726 0.00492 0.11195 0.00000 0.11195 3.09921 D22 0.01676 -0.00170 -0.04778 0.00000 -0.04777 -0.03101 D23 -0.18617 0.00462 0.15289 0.00000 0.15287 -0.03330 D24 3.12651 -0.00201 -0.00685 0.00000 -0.00685 3.11967 D25 -0.93945 -0.00015 0.01249 0.00000 0.01252 -0.92693 D26 2.20672 0.00007 0.04619 0.00000 0.04625 2.25296 D27 3.08838 0.00010 0.02188 0.00000 0.02187 3.11025 D28 -0.04864 0.00032 0.05558 0.00000 0.05560 0.00696 D29 1.09968 0.00104 0.00964 0.00000 0.00959 1.10927 D30 -2.03734 0.00126 0.04333 0.00000 0.04332 -1.99402 D31 0.97854 -0.00012 0.02895 0.00000 0.02891 1.00746 D32 -1.05156 0.00012 0.01742 0.00000 0.01736 -1.03421 D33 3.10710 0.00020 0.02146 0.00000 0.02145 3.12855 D34 0.03360 0.00037 -0.00490 0.00000 -0.00491 0.02869 D35 3.14036 0.00052 0.03853 0.00000 0.03853 -3.10430 D36 -3.11292 0.00013 -0.04137 0.00000 -0.04135 3.12892 D37 -0.00616 0.00029 0.00205 0.00000 0.00209 -0.00407 D38 0.88965 0.00024 -0.00857 0.00000 -0.00854 0.88112 D39 3.12784 -0.00053 0.00483 0.00000 0.00479 3.13263 D40 -1.05488 -0.00006 0.00441 0.00000 0.00438 -1.05050 D41 -2.21925 0.00005 -0.04937 0.00000 -0.04931 -2.26857 D42 0.01893 -0.00071 -0.03598 0.00000 -0.03599 -0.01706 D43 2.11940 -0.00024 -0.03639 0.00000 -0.03640 2.08301 D44 -1.09115 -0.00028 0.00738 0.00000 0.00742 -1.08373 D45 0.92101 -0.00043 0.02505 0.00000 0.02510 0.94611 D46 0.92614 -0.00037 0.01609 0.00000 0.01606 0.94220 D47 2.93829 -0.00051 0.03377 0.00000 0.03374 2.97203 D48 3.07723 -0.00028 0.01567 0.00000 0.01567 3.09289 D49 -1.19380 -0.00042 0.03335 0.00000 0.03334 -1.16046 D50 0.07765 0.00015 -0.02509 0.00000 -0.02512 0.05252 D51 -1.83757 -0.00266 -0.04515 0.00000 -0.04516 -1.88273 Item Value Threshold Converged? Maximum Force 0.031053 0.000450 NO RMS Force 0.003872 0.000300 NO Maximum Displacement 0.113829 0.001800 NO RMS Displacement 0.026674 0.001200 NO Predicted change in Energy=-4.592749D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028357 0.081506 -0.061163 2 6 0 0.441432 0.295361 -0.126551 3 6 0 0.796320 1.672527 -0.687787 4 6 0 0.030034 2.725526 0.086738 5 6 0 -1.296868 2.523653 0.149702 6 6 0 -1.807473 1.290142 -0.509924 7 1 0 1.888406 1.860848 -0.763354 8 1 0 0.564053 3.567587 0.498603 9 1 0 -2.001225 3.192204 0.633102 10 1 0 -2.901225 1.151898 -0.430795 11 6 0 1.374829 -0.588973 0.241972 12 6 0 -1.606956 -1.056547 0.312255 13 1 0 -1.060067 -1.940254 0.607761 14 1 0 -2.675697 -1.209351 0.335478 15 1 0 2.438532 -0.419187 0.147661 16 1 0 1.150483 -1.561993 0.660007 17 16 0 -1.313537 1.471652 -2.324072 18 8 0 0.334724 1.736463 -2.054116 19 8 0 -1.586876 0.184157 -2.953561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486704 0.000000 3 C 2.500690 1.528894 0.000000 4 C 2.851825 2.473953 1.515219 0.000000 5 C 2.465896 2.839593 2.409821 1.343647 0.000000 6 C 1.506389 2.488802 2.637724 2.406816 1.489085 7 H 3.488071 2.224860 1.110778 2.218980 3.379194 8 H 3.873224 3.333664 2.247826 1.078831 2.162073 9 H 3.332404 3.864628 3.446799 2.154603 1.084783 10 H 2.188607 3.464040 3.742852 3.366961 2.189212 11 C 2.513312 1.337567 2.512669 3.580289 4.103038 12 C 1.330182 2.493211 3.771428 4.127308 3.597278 13 H 2.129784 2.791360 4.263427 4.819677 4.493591 14 H 2.130109 3.492008 4.626790 4.781852 3.983842 15 H 3.509077 2.138733 2.787490 3.961539 4.755368 16 H 2.822857 2.138035 3.521946 4.468430 4.789827 17 S 2.671066 3.048389 2.677550 3.031400 2.688223 18 O 2.927240 2.409080 1.443611 2.377885 2.852819 19 O 2.947617 3.481146 3.609515 4.279762 3.897125 6 7 8 9 10 6 C 0.000000 7 H 3.748260 0.000000 8 H 3.439189 2.501881 0.000000 9 H 2.227530 4.341870 2.596084 0.000000 10 H 1.105290 4.853223 4.325215 2.470774 0.000000 11 C 3.771401 2.697418 4.242665 5.084095 4.665607 12 C 2.494621 4.678214 5.111812 4.279051 2.665424 13 H 3.499042 5.002182 5.743344 5.218098 3.745647 14 H 2.777765 5.609330 5.774229 4.462867 2.492696 15 H 4.624152 2.516177 4.419412 5.743626 5.596063 16 H 4.272343 3.779726 5.165515 5.704067 4.997139 17 S 1.888929 3.583260 3.985697 3.489712 2.491485 18 O 2.678197 2.023725 3.149917 3.846685 3.667187 19 O 2.691324 4.436877 5.290702 4.699381 3.004727 11 12 13 14 15 11 C 0.000000 12 C 3.019041 0.000000 13 H 2.808644 1.080440 0.000000 14 H 4.098825 1.079858 1.794050 0.000000 15 H 1.081289 4.098694 3.842595 5.178317 0.000000 16 H 1.082522 2.824868 2.243288 3.856076 1.796545 17 S 4.249479 3.664438 4.505663 4.014532 4.874706 18 O 3.429502 4.143759 4.748608 4.842583 3.731039 19 O 4.425026 3.493609 4.180151 3.734323 5.117178 16 17 18 19 16 H 0.000000 17 S 4.917228 0.000000 18 O 4.348763 1.691084 0.000000 19 O 4.857988 1.458977 2.628916 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 -0.811956 -0.837484 -0.563285 2 6 0 -1.396451 0.145925 0.386220 3 6 0 -0.510849 1.381408 0.549954 4 6 0 -0.186399 1.932679 -0.823625 5 6 0 0.334228 1.038288 -1.680595 6 6 0 0.478054 -0.354107 -1.172732 7 1 0 -0.911592 2.131973 1.264017 8 1 0 -0.349368 2.980633 -1.021391 9 1 0 0.655017 1.265636 -2.691616 10 1 0 0.900934 -1.064186 -1.906645 11 6 0 -2.550781 0.000853 1.046192 12 6 0 -1.335969 -2.031302 -0.827091 13 1 0 -2.244216 -2.402421 -0.374645 14 1 0 -0.892078 -2.747909 -1.502020 15 1 0 -2.932633 0.717600 1.760088 16 1 0 -3.205224 -0.854056 0.933550 17 16 0 1.630387 -0.209220 0.316963 18 8 0 0.738501 0.966684 1.142526 19 8 0 1.608212 -1.508848 0.979602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3601886 1.1257503 0.9625439 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 352.7972567563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003565 0.001314 -0.000675 Ang= 0.44 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007161 -0.002385 0.001203 Ang= -0.88 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) = -0.320367098008E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005933929 0.003759514 -0.000679776 2 6 0.003371623 -0.002535370 0.000791436 3 6 0.001548252 -0.001803613 0.002906139 4 6 -0.000779367 -0.001234450 -0.001596594 5 6 0.000822358 0.002310118 0.000424058 6 6 -0.001617959 -0.000068435 -0.002151276 7 1 -0.001484128 -0.000045015 -0.001155112 8 1 0.000219388 -0.000269020 0.000492199 9 1 0.000015314 -0.000944060 -0.000159612 10 1 0.000397312 0.000376235 0.000159731 11 6 -0.003354325 0.003586923 -0.001268907 12 6 -0.004118370 -0.005986201 0.002184798 13 1 0.000685584 -0.000057117 0.000101496 14 1 -0.000548471 0.000427027 -0.000007548 15 1 -0.000573919 0.001203065 0.000172620 16 1 -0.000976971 0.000455381 -0.000805807 17 16 -0.004313600 -0.002597523 0.000229497 18 8 0.003244538 0.000685260 -0.000792129 19 8 0.001528812 0.002737282 0.001154788 ------------------------------------------------------------------- Cartesian Forces: Max 0.005986201 RMS 0.002059077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007415056 RMS 0.001217836 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 8 7 10 9 11 ITU= 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.00293 0.00979 0.01364 Eigenvalues --- 0.01690 0.01965 0.02245 0.02513 0.02917 Eigenvalues --- 0.04277 0.04716 0.05450 0.05842 0.06352 Eigenvalues --- 0.07171 0.08261 0.10807 0.11575 0.12820 Eigenvalues --- 0.14389 0.14617 0.15988 0.16001 0.16006 Eigenvalues --- 0.16040 0.16085 0.18563 0.19300 0.20995 Eigenvalues --- 0.24929 0.25103 0.28161 0.31348 0.33618 Eigenvalues --- 0.33713 0.33747 0.33998 0.36929 0.37136 Eigenvalues --- 0.37230 0.37230 0.38066 0.38547 0.40580 Eigenvalues --- 0.42607 0.44023 0.48724 0.50019 0.56927 Eigenvalues --- 0.70988 RFO step: Lambda=-8.30694602D-04 EMin= 2.37056428D-03 Quartic linear search produced a step of -0.00009. Iteration 1 RMS(Cart)= 0.03428820 RMS(Int)= 0.00158948 Iteration 2 RMS(Cart)= 0.00170587 RMS(Int)= 0.00006152 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00006139 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80946 -0.00077 0.00000 -0.00171 -0.00172 2.80774 R2 2.84666 0.00156 0.00000 0.00923 0.00920 2.85586 R3 2.51368 0.00718 0.00000 0.01106 0.01106 2.52474 R4 2.88919 -0.00164 0.00000 -0.00153 -0.00151 2.88768 R5 2.52764 -0.00742 0.00000 -0.00872 -0.00873 2.51891 R6 2.86335 -0.00077 0.00000 0.00268 0.00269 2.86604 R7 2.09907 -0.00139 0.00000 -0.00554 -0.00554 2.09353 R8 2.72803 0.00031 0.00000 0.00260 0.00258 2.73061 R9 2.53912 -0.00046 0.00000 0.00496 0.00500 2.54413 R10 2.03870 0.00009 0.00000 0.00062 0.00062 2.03932 R11 2.81396 0.00058 0.00000 0.01100 0.01101 2.82498 R12 2.04994 -0.00066 0.00000 -0.00250 -0.00250 2.04745 R13 2.08870 -0.00043 0.00000 0.00227 0.00227 2.09097 R14 3.56956 -0.00115 0.00000 -0.02927 -0.02927 3.54029 R15 2.04334 -0.00039 0.00000 -0.00151 -0.00151 2.04183 R16 2.04567 -0.00052 0.00000 -0.00195 -0.00195 2.04372 R17 2.04173 0.00042 0.00000 -0.00019 -0.00019 2.04155 R18 2.04064 0.00048 0.00000 0.00010 0.00010 2.04074 R19 3.19569 0.00241 0.00000 0.02053 0.02050 3.21618 R20 2.75707 -0.00320 0.00000 -0.00869 -0.00869 2.74838 A1 1.96363 -0.00069 0.00000 -0.00150 -0.00154 1.96209 A2 2.17177 0.00146 0.00000 0.00950 0.00946 2.18123 A3 2.14731 -0.00077 0.00000 -0.00753 -0.00757 2.13974 A4 1.95540 0.00121 0.00000 0.00613 0.00606 1.96146 A5 2.19281 -0.00010 0.00000 0.00029 0.00016 2.19296 A6 2.13494 -0.00111 0.00000 -0.00622 -0.00635 2.12859 A7 1.89753 -0.00043 0.00000 -0.00683 -0.00684 1.89069 A8 1.98876 0.00035 0.00000 0.00808 0.00806 1.99682 A9 1.88926 0.00071 0.00000 0.00887 0.00890 1.89816 A10 1.99783 0.00037 0.00000 0.00906 0.00904 2.00686 A11 1.86640 -0.00024 0.00000 -0.00675 -0.00674 1.85965 A12 1.81571 -0.00076 0.00000 -0.01329 -0.01329 1.80242 A13 2.00310 0.00075 0.00000 0.00283 0.00279 2.00589 A14 2.07973 -0.00048 0.00000 -0.00186 -0.00198 2.07774 A15 2.19964 -0.00026 0.00000 -0.00007 -0.00019 2.19945 A16 2.02898 -0.00033 0.00000 -0.00218 -0.00224 2.02675 A17 2.17670 0.00078 0.00000 0.00736 0.00722 2.18392 A18 2.07747 -0.00045 0.00000 -0.00498 -0.00512 2.07236 A19 1.93405 -0.00052 0.00000 -0.01082 -0.01082 1.92323 A20 1.97157 0.00015 0.00000 0.00284 0.00277 1.97434 A21 1.80078 0.00054 0.00000 0.00846 0.00844 1.80923 A22 1.99458 0.00010 0.00000 -0.00491 -0.00494 1.98964 A23 1.82986 -0.00029 0.00000 0.00454 0.00457 1.83443 A24 1.91722 0.00005 0.00000 0.00176 0.00174 1.91896 A25 2.16354 -0.00078 0.00000 -0.00678 -0.00678 2.15675 A26 2.16042 -0.00074 0.00000 -0.00606 -0.00606 2.15436 A27 1.95918 0.00152 0.00000 0.01277 0.01276 1.97194 A28 2.16082 -0.00042 0.00000 -0.00607 -0.00629 2.15454 A29 2.16229 -0.00028 0.00000 -0.00545 -0.00566 2.15663 A30 1.95988 0.00070 0.00000 0.01222 0.01200 1.97188 A31 1.68766 0.00040 0.00000 0.00511 0.00504 1.69270 A32 1.85520 0.00054 0.00000 -0.00301 -0.00298 1.85222 A33 1.97107 -0.00092 0.00000 -0.01507 -0.01505 1.95601 A34 2.04408 -0.00106 0.00000 -0.00640 -0.00648 2.03759 D1 -0.04026 0.00013 0.00000 0.01363 0.01367 -0.02658 D2 3.10962 -0.00001 0.00000 -0.01371 -0.01378 3.09584 D3 3.06906 0.00024 0.00000 0.02961 0.02974 3.09880 D4 -0.06425 0.00010 0.00000 0.00226 0.00228 -0.06197 D5 -0.84263 -0.00003 0.00000 -0.01473 -0.01475 -0.85738 D6 -3.10642 0.00016 0.00000 -0.00099 -0.00103 -3.10744 D7 1.10768 -0.00030 0.00000 -0.00966 -0.00972 1.09795 D8 2.33071 -0.00018 0.00000 -0.03081 -0.03074 2.29998 D9 0.06693 0.00001 0.00000 -0.01707 -0.01701 0.04992 D10 -2.00216 -0.00045 0.00000 -0.02574 -0.02571 -2.02787 D11 0.00216 0.00000 0.00000 0.00938 0.00937 0.01153 D12 -3.11676 -0.00018 0.00000 -0.03243 -0.03244 3.13398 D13 3.10819 0.00012 0.00000 0.02714 0.02714 3.13533 D14 -0.01074 -0.00006 0.00000 -0.01467 -0.01466 -0.02540 D15 0.90408 -0.00018 0.00000 -0.00403 -0.00403 0.90005 D16 -3.12804 0.00023 0.00000 0.00886 0.00885 -3.11919 D17 -1.11742 -0.00005 0.00000 0.00281 0.00284 -1.11458 D18 -2.24548 -0.00004 0.00000 0.02230 0.02230 -2.22318 D19 0.00559 0.00037 0.00000 0.03519 0.03518 0.04076 D20 2.01621 0.00009 0.00000 0.02914 0.02917 2.04538 D21 3.09921 0.00061 0.00000 0.12948 0.12945 -3.05452 D22 -0.03101 0.00057 0.00000 0.13682 0.13678 0.10577 D23 -0.03330 0.00044 0.00001 0.09943 0.09947 0.06617 D24 3.11967 0.00041 0.00000 0.10676 0.10680 -3.05672 D25 -0.92693 0.00006 0.00000 -0.00539 -0.00543 -0.93236 D26 2.25296 -0.00025 0.00000 -0.02932 -0.02936 2.22360 D27 3.11025 -0.00035 0.00000 -0.01775 -0.01778 3.09247 D28 0.00696 -0.00066 0.00000 -0.04168 -0.04170 -0.03474 D29 1.10927 0.00055 0.00000 -0.00207 -0.00204 1.10723 D30 -1.99402 0.00024 0.00000 -0.02599 -0.02597 -2.01999 D31 1.00746 -0.00035 0.00000 -0.02214 -0.02210 0.98536 D32 -1.03421 -0.00008 0.00000 -0.01513 -0.01505 -1.04925 D33 3.12855 0.00000 0.00000 -0.01553 -0.01556 3.11299 D34 0.02869 0.00004 0.00000 0.00451 0.00452 0.03321 D35 -3.10430 -0.00034 0.00000 -0.02395 -0.02404 -3.12834 D36 3.12892 0.00037 0.00000 0.03031 0.03034 -3.12392 D37 -0.00407 -0.00001 0.00000 0.00185 0.00178 -0.00229 D38 0.88112 -0.00013 0.00000 0.00401 0.00401 0.88512 D39 3.13263 -0.00031 0.00000 -0.00586 -0.00578 3.12685 D40 -1.05050 -0.00039 0.00000 -0.00342 -0.00336 -1.05386 D41 -2.26857 0.00022 0.00000 0.03082 0.03071 -2.23785 D42 -0.01706 0.00005 0.00000 0.02096 0.02093 0.00387 D43 2.08301 -0.00003 0.00000 0.02340 0.02334 2.10635 D44 -1.08373 0.00052 0.00000 -0.00469 -0.00471 -1.08843 D45 0.94611 -0.00017 0.00000 -0.01980 -0.01982 0.92629 D46 0.94220 0.00005 0.00000 -0.01142 -0.01140 0.93079 D47 2.97203 -0.00064 0.00000 -0.02653 -0.02651 2.94552 D48 3.09289 0.00001 0.00000 -0.01359 -0.01359 3.07931 D49 -1.16046 -0.00068 0.00000 -0.02870 -0.02870 -1.18915 D50 0.05252 0.00005 0.00000 0.01909 0.01911 0.07163 D51 -1.88273 -0.00049 0.00000 0.02426 0.02428 -1.85845 Item Value Threshold Converged? Maximum Force 0.007415 0.000450 NO RMS Force 0.001218 0.000300 NO Maximum Displacement 0.187897 0.001800 NO RMS Displacement 0.034343 0.001200 NO Predicted change in Energy=-4.485489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026327 0.075805 -0.073769 2 6 0 0.442029 0.290614 -0.147011 3 6 0 0.801627 1.668474 -0.701325 4 6 0 0.034394 2.714008 0.085070 5 6 0 -1.296082 2.516764 0.143662 6 6 0 -1.809234 1.285097 -0.530459 7 1 0 1.889769 1.855973 -0.791436 8 1 0 0.573985 3.537211 0.527521 9 1 0 -2.000858 3.165679 0.649715 10 1 0 -2.904380 1.150145 -0.448193 11 6 0 1.374732 -0.580875 0.236819 12 6 0 -1.615983 -1.053938 0.327449 13 1 0 -1.069956 -1.928111 0.651190 14 1 0 -2.686947 -1.183002 0.378302 15 1 0 2.432545 -0.360704 0.241253 16 1 0 1.151728 -1.588384 0.560576 17 16 0 -1.321884 1.474159 -2.329494 18 8 0 0.335753 1.756203 -2.066325 19 8 0 -1.564379 0.182102 -2.951591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485792 0.000000 3 C 2.504364 1.528094 0.000000 4 C 2.847889 2.468373 1.516643 0.000000 5 C 2.465426 2.839237 2.415364 1.346293 0.000000 6 C 1.511256 2.490826 2.644384 2.412390 1.494913 7 H 3.491083 2.227461 1.107849 2.224164 3.385366 8 H 3.860554 3.318553 2.248124 1.079159 2.164674 9 H 3.319708 3.855965 3.452659 2.159879 1.083461 10 H 2.195788 3.468135 3.750631 3.371414 2.191931 11 C 2.508542 1.332950 2.503625 3.560308 4.091124 12 C 1.336035 2.503667 3.783482 4.120668 3.589711 13 H 2.131467 2.801065 4.274055 4.805138 4.479468 14 H 2.132280 3.498284 4.633212 4.762181 3.959523 15 H 3.500511 2.130051 2.768738 3.902484 4.710839 16 H 2.813511 2.129550 3.510283 4.470472 4.797690 17 S 2.670400 3.045554 2.682907 3.034277 2.684062 18 O 2.940966 2.417233 1.444978 2.374176 2.850506 19 O 2.929617 3.450089 3.587615 4.264731 3.886286 6 7 8 9 10 6 C 0.000000 7 H 3.751883 0.000000 8 H 3.445442 2.509481 0.000000 9 H 2.228479 4.350772 2.604378 0.000000 10 H 1.106493 4.857971 4.330026 2.466603 0.000000 11 C 3.769378 2.694588 4.205275 5.059818 4.666528 12 C 2.498887 4.691458 5.090642 4.249370 2.668252 13 H 3.502504 5.016018 5.708554 5.178154 3.748256 14 H 2.772677 5.616937 5.739020 4.410828 2.484742 15 H 4.614855 2.504938 4.327810 5.679549 5.589344 16 H 4.267850 3.773094 5.158159 5.705073 4.996916 17 S 1.873441 3.581357 4.001630 3.492554 2.479632 18 O 2.679887 2.012527 3.155437 3.850097 3.672073 19 O 2.671785 4.404458 5.285222 4.696983 2.999952 11 12 13 14 15 11 C 0.000000 12 C 3.029254 0.000000 13 H 2.821923 1.080340 0.000000 14 H 4.108505 1.079910 1.801199 0.000000 15 H 1.080491 4.108355 3.859057 5.186921 0.000000 16 H 1.081491 2.828463 2.249334 3.864321 1.802680 17 S 4.252160 3.679281 4.530274 4.031879 4.906241 18 O 3.441786 4.175682 4.789058 4.873586 3.768654 19 O 4.403007 3.504648 4.204461 3.769861 5.144345 16 17 18 19 16 H 0.000000 17 S 4.883690 0.000000 18 O 4.330438 1.701930 0.000000 19 O 4.779872 1.454379 2.621448 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 -0.817134 -0.849852 -0.534214 2 6 0 -1.385032 0.153330 0.403173 3 6 0 -0.500283 1.392168 0.535734 4 6 0 -0.193261 1.910137 -0.856262 5 6 0 0.325713 0.997936 -1.699506 6 6 0 0.479275 -0.386899 -1.157828 7 1 0 -0.881545 2.153310 1.244699 8 1 0 -0.386937 2.947061 -1.083995 9 1 0 0.615900 1.191188 -2.725339 10 1 0 0.894831 -1.110745 -1.884248 11 6 0 -2.540727 0.038408 1.057327 12 6 0 -1.358505 -2.041948 -0.800319 13 1 0 -2.281190 -2.388923 -0.358283 14 1 0 -0.929227 -2.751706 -1.491818 15 1 0 -2.960107 0.822133 1.671620 16 1 0 -3.148085 -0.856290 1.041370 17 16 0 1.636770 -0.213371 0.305002 18 8 0 0.763267 1.000659 1.117216 19 8 0 1.590203 -1.484630 1.009950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3615303 1.1254560 0.9638668 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 352.8475863368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.010143 -0.003025 0.002367 Ang= 1.24 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) = -0.318818260531E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185136 -0.001123331 -0.002015406 2 6 -0.001092806 0.001319716 -0.000014823 3 6 -0.002344908 0.001416228 0.001464660 4 6 -0.003752548 -0.001760433 0.000010964 5 6 0.004149113 -0.000715887 0.000051792 6 6 0.000329750 0.001129384 0.002281309 7 1 -0.000065044 0.000095114 0.000179911 8 1 -0.000243654 0.000117800 -0.000311976 9 1 0.000217604 -0.000076989 -0.000690709 10 1 0.001020713 0.000041373 0.000361611 11 6 0.000126669 -0.000484357 -0.000752774 12 6 0.000373352 0.002070270 0.002350987 13 1 0.000118145 -0.000422274 -0.000956877 14 1 -0.000010600 -0.000272243 -0.000798334 15 1 0.000412369 -0.000588312 -0.001845144 16 1 -0.000320236 0.000426314 0.002092619 17 16 0.000422791 0.001545200 -0.000281242 18 8 0.000145538 -0.001292078 0.000770792 19 8 0.000328616 -0.001425495 -0.001897360 ------------------------------------------------------------------- Cartesian Forces: Max 0.004149113 RMS 0.001278760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004441139 RMS 0.000801576 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 10 9 12 11 DE= 1.55D-04 DEPred=-4.49D-04 R=-3.45D-01 Trust test=-3.45D-01 RLast= 2.83D-01 DXMaxT set to 1.99D-01 ITU= -1 0 -1 0 -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 -0.57812. Iteration 1 RMS(Cart)= 0.01989021 RMS(Int)= 0.00053161 Iteration 2 RMS(Cart)= 0.00056961 RMS(Int)= 0.00001501 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00001500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80774 -0.00166 0.00100 0.00000 0.00100 2.80874 R2 2.85586 -0.00107 -0.00532 0.00000 -0.00531 2.85055 R3 2.52474 -0.00120 -0.00639 0.00000 -0.00639 2.51835 R4 2.88768 -0.00111 0.00087 0.00000 0.00087 2.88855 R5 2.51891 0.00043 0.00504 0.00000 0.00504 2.52395 R6 2.86604 -0.00114 -0.00156 0.00000 -0.00156 2.86448 R7 2.09353 -0.00006 0.00320 0.00000 0.00320 2.09673 R8 2.73061 -0.00107 -0.00149 0.00000 -0.00149 2.72912 R9 2.54413 -0.00444 -0.00289 0.00000 -0.00290 2.54122 R10 2.03932 -0.00016 -0.00036 0.00000 -0.00036 2.03896 R11 2.82498 -0.00139 -0.00637 0.00000 -0.00637 2.81861 R12 2.04745 -0.00051 0.00144 0.00000 0.00144 2.04889 R13 2.09097 -0.00099 -0.00131 0.00000 -0.00131 2.08965 R14 3.54029 0.00187 0.01692 0.00000 0.01692 3.55721 R15 2.04183 0.00028 0.00087 0.00000 0.00087 2.04270 R16 2.04372 0.00030 0.00113 0.00000 0.00113 2.04485 R17 2.04155 0.00011 0.00011 0.00000 0.00011 2.04166 R18 2.04074 0.00001 -0.00006 0.00000 -0.00006 2.04068 R19 3.21618 -0.00111 -0.01185 0.00000 -0.01184 3.20434 R20 2.74838 0.00202 0.00502 0.00000 0.00502 2.75340 A1 1.96209 -0.00026 0.00089 0.00000 0.00090 1.96299 A2 2.18123 0.00015 -0.00547 0.00000 -0.00546 2.17577 A3 2.13974 0.00011 0.00438 0.00000 0.00439 2.14413 A4 1.96146 -0.00023 -0.00350 0.00000 -0.00349 1.95798 A5 2.19296 -0.00013 -0.00009 0.00000 -0.00006 2.19291 A6 2.12859 0.00036 0.00367 0.00000 0.00370 2.13230 A7 1.89069 -0.00005 0.00396 0.00000 0.00396 1.89465 A8 1.99682 -0.00010 -0.00466 0.00000 -0.00465 1.99217 A9 1.89816 0.00026 -0.00514 0.00000 -0.00515 1.89301 A10 2.00686 0.00008 -0.00522 0.00000 -0.00522 2.00164 A11 1.85965 0.00024 0.00390 0.00000 0.00390 1.86355 A12 1.80242 -0.00038 0.00768 0.00000 0.00768 1.81010 A13 2.00589 0.00026 -0.00161 0.00000 -0.00160 2.00429 A14 2.07774 0.00001 0.00115 0.00000 0.00118 2.07892 A15 2.19945 -0.00027 0.00011 0.00000 0.00014 2.19959 A16 2.02675 0.00041 0.00129 0.00000 0.00131 2.02805 A17 2.18392 -0.00014 -0.00417 0.00000 -0.00414 2.17978 A18 2.07236 -0.00027 0.00296 0.00000 0.00299 2.07535 A19 1.92323 -0.00008 0.00626 0.00000 0.00626 1.92949 A20 1.97434 -0.00026 -0.00160 0.00000 -0.00158 1.97275 A21 1.80923 0.00023 -0.00488 0.00000 -0.00488 1.80435 A22 1.98964 0.00010 0.00286 0.00000 0.00286 1.99250 A23 1.83443 0.00010 -0.00264 0.00000 -0.00265 1.83178 A24 1.91896 -0.00004 -0.00101 0.00000 -0.00100 1.91796 A25 2.15675 0.00003 0.00392 0.00000 0.00392 2.16068 A26 2.15436 -0.00009 0.00351 0.00000 0.00351 2.15786 A27 1.97194 0.00006 -0.00738 0.00000 -0.00738 1.96457 A28 2.15454 -0.00006 0.00363 0.00000 0.00369 2.15823 A29 2.15663 0.00003 0.00327 0.00000 0.00333 2.15995 A30 1.97188 0.00005 -0.00694 0.00000 -0.00688 1.96500 A31 1.69270 -0.00126 -0.00291 0.00000 -0.00289 1.68980 A32 1.85222 0.00187 0.00172 0.00000 0.00172 1.85394 A33 1.95601 -0.00014 0.00870 0.00000 0.00870 1.96471 A34 2.03759 0.00043 0.00375 0.00000 0.00377 2.04136 D1 -0.02658 0.00016 -0.00791 0.00000 -0.00792 -0.03450 D2 3.09584 0.00004 0.00797 0.00000 0.00798 3.10382 D3 3.09880 0.00027 -0.01719 0.00000 -0.01722 3.08157 D4 -0.06197 0.00016 -0.00132 0.00000 -0.00132 -0.06329 D5 -0.85738 0.00007 0.00853 0.00000 0.00853 -0.84885 D6 -3.10744 0.00022 0.00060 0.00000 0.00060 -3.10684 D7 1.09795 0.00026 0.00562 0.00000 0.00564 1.10359 D8 2.29998 -0.00004 0.01777 0.00000 0.01775 2.31773 D9 0.04992 0.00011 0.00983 0.00000 0.00982 0.05974 D10 -2.02787 0.00015 0.01486 0.00000 0.01485 -2.01302 D11 0.01153 -0.00095 -0.00542 0.00000 -0.00541 0.00612 D12 3.13398 0.00065 0.01875 0.00000 0.01876 -3.13045 D13 3.13533 -0.00083 -0.01569 0.00000 -0.01570 3.11964 D14 -0.02540 0.00078 0.00848 0.00000 0.00848 -0.01693 D15 0.90005 -0.00033 0.00233 0.00000 0.00233 0.90237 D16 -3.11919 -0.00035 -0.00512 0.00000 -0.00511 -3.12431 D17 -1.11458 -0.00072 -0.00164 0.00000 -0.00165 -1.11623 D18 -2.22318 -0.00021 -0.01289 0.00000 -0.01289 -2.23607 D19 0.04076 -0.00023 -0.02034 0.00000 -0.02033 0.02043 D20 2.04538 -0.00060 -0.01686 0.00000 -0.01687 2.02851 D21 -3.05452 -0.00160 -0.07484 0.00000 -0.07483 -3.12935 D22 0.10577 -0.00176 -0.07907 0.00000 -0.07907 0.02670 D23 0.06617 -0.00173 -0.05751 0.00000 -0.05751 0.00866 D24 -3.05672 -0.00189 -0.06174 0.00000 -0.06175 -3.11847 D25 -0.93236 -0.00012 0.00314 0.00000 0.00315 -0.92921 D26 2.22360 0.00002 0.01697 0.00000 0.01698 2.24059 D27 3.09247 0.00001 0.01028 0.00000 0.01028 3.10276 D28 -0.03474 0.00014 0.02411 0.00000 0.02412 -0.01063 D29 1.10723 0.00028 0.00118 0.00000 0.00117 1.10840 D30 -2.01999 0.00041 0.01501 0.00000 0.01501 -2.00498 D31 0.98536 0.00039 0.01277 0.00000 0.01276 0.99813 D32 -1.04925 0.00020 0.00870 0.00000 0.00868 -1.04057 D33 3.11299 0.00019 0.00900 0.00000 0.00901 3.12199 D34 0.03321 0.00003 -0.00261 0.00000 -0.00262 0.03059 D35 -3.12834 0.00019 0.01390 0.00000 0.01392 -3.11442 D36 -3.12392 -0.00011 -0.01754 0.00000 -0.01755 -3.14148 D37 -0.00229 0.00005 -0.00103 0.00000 -0.00101 -0.00330 D38 0.88512 0.00013 -0.00232 0.00000 -0.00232 0.88281 D39 3.12685 -0.00022 0.00334 0.00000 0.00332 3.13017 D40 -1.05386 -0.00015 0.00194 0.00000 0.00193 -1.05193 D41 -2.23785 -0.00002 -0.01776 0.00000 -0.01773 -2.25558 D42 0.00387 -0.00036 -0.01210 0.00000 -0.01209 -0.00822 D43 2.10635 -0.00029 -0.01350 0.00000 -0.01348 2.09287 D44 -1.08843 -0.00030 0.00272 0.00000 0.00273 -1.08571 D45 0.92629 -0.00042 0.01146 0.00000 0.01146 0.93775 D46 0.93079 -0.00026 0.00659 0.00000 0.00659 0.93738 D47 2.94552 -0.00038 0.01533 0.00000 0.01533 2.96084 D48 3.07931 -0.00011 0.00786 0.00000 0.00786 3.08716 D49 -1.18915 -0.00022 0.01659 0.00000 0.01659 -1.17256 D50 0.07163 -0.00003 -0.01105 0.00000 -0.01105 0.06058 D51 -1.85845 -0.00147 -0.01404 0.00000 -0.01404 -1.87249 Item Value Threshold Converged? Maximum Force 0.004441 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.109251 0.001800 NO RMS Displacement 0.019877 0.001200 NO Predicted change in Energy=-1.762193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.027478 0.079118 -0.066495 2 6 0 0.441710 0.293400 -0.135198 3 6 0 0.798577 1.670864 -0.693512 4 6 0 0.031875 2.720726 0.086015 5 6 0 -1.296531 2.520784 0.147127 6 6 0 -1.808217 1.288028 -0.518594 7 1 0 1.889025 1.858826 -0.775230 8 1 0 0.568280 3.554974 0.510838 9 1 0 -2.001086 3.181135 0.640163 10 1 0 -2.902559 1.151169 -0.438130 11 6 0 1.374848 -0.585527 0.239793 12 6 0 -1.610749 -1.055525 0.318653 13 1 0 -1.064277 -1.935361 0.626085 14 1 0 -2.680555 -1.198468 0.353645 15 1 0 2.437345 -0.393812 0.186847 16 1 0 1.149676 -1.573897 0.618389 17 16 0 -1.317087 1.472746 -2.326377 18 8 0 0.335167 1.744811 -2.059333 19 8 0 -1.577432 0.183227 -2.952730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486321 0.000000 3 C 2.502255 1.528554 0.000000 4 C 2.850189 2.471601 1.515818 0.000000 5 C 2.465716 2.839442 2.412160 1.344758 0.000000 6 C 1.508446 2.489669 2.640556 2.409173 1.491542 7 H 3.489363 2.225965 1.109542 2.221175 3.381819 8 H 3.867988 3.327349 2.247969 1.078969 2.163182 9 H 3.327129 3.861017 3.449307 2.156847 1.084226 10 H 2.191651 3.465786 3.746160 3.368849 2.190365 11 C 2.511322 1.335619 2.508874 3.571909 4.098052 12 C 1.332651 2.497632 3.776576 4.124609 3.594181 13 H 2.130528 2.795518 4.268070 4.813769 4.487825 14 H 2.131058 3.494735 4.629683 4.773781 3.973790 15 H 3.506115 2.135072 2.779115 3.936597 4.736906 16 H 2.818071 2.134457 3.517504 4.469528 4.792956 17 S 2.670794 3.047211 2.679838 3.032621 2.686453 18 O 2.933042 2.412518 1.444189 2.376323 2.851848 19 O 2.940007 3.468077 3.600354 4.273493 3.892582 6 7 8 9 10 6 C 0.000000 7 H 3.749836 0.000000 8 H 3.441877 2.505045 0.000000 9 H 2.227952 4.345665 2.599639 0.000000 10 H 1.105798 4.855275 4.327302 2.469034 0.000000 11 C 3.770579 2.696203 4.227028 5.073950 4.666038 12 C 2.496440 4.683848 5.103117 4.266733 2.666644 13 H 3.500567 5.008146 5.729075 5.201571 3.746799 14 H 2.775686 5.612705 5.759761 4.441249 2.489375 15 H 4.620718 2.510104 4.380785 5.717116 5.593938 16 H 4.269950 3.777883 5.162839 5.704218 4.996281 17 S 1.882395 3.582495 3.992502 3.490961 2.486486 18 O 2.678922 2.019009 3.152270 3.848166 3.669275 19 O 2.683071 4.423287 5.288579 4.698491 3.002681 11 12 13 14 15 11 C 0.000000 12 C 3.023393 0.000000 13 H 2.814357 1.080397 0.000000 14 H 4.103042 1.079880 1.797106 0.000000 15 H 1.080952 4.103938 3.851060 5.183454 0.000000 16 H 1.082087 2.824623 2.243279 3.857681 1.799145 17 S 4.250675 3.670773 4.516209 4.022058 4.888364 18 O 3.434734 4.157317 4.765877 4.855917 3.746757 19 O 4.415784 3.498223 4.190425 3.749411 5.129167 16 17 18 19 16 H 0.000000 17 S 4.902918 0.000000 18 O 4.341364 1.695664 0.000000 19 O 4.824676 1.457037 2.625783 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 -0.814171 -0.842772 -0.551051 2 6 0 -1.391668 0.149102 0.393318 3 6 0 -0.506361 1.386049 0.543888 4 6 0 -0.189118 1.923232 -0.837595 5 6 0 0.330814 1.021220 -1.688724 6 6 0 0.478614 -0.368072 -1.166499 7 1 0 -0.898905 2.141140 1.255808 8 1 0 -0.364942 2.966735 -1.048217 9 1 0 0.638786 1.234215 -2.706236 10 1 0 0.898408 -1.084026 -1.897232 11 6 0 -2.546649 0.016883 1.050902 12 6 0 -1.345564 -2.035879 -0.815771 13 1 0 -2.259989 -2.396842 -0.367675 14 1 0 -0.907906 -2.749733 -1.497687 15 1 0 -2.944371 0.763565 1.723763 16 1 0 -3.181270 -0.856536 0.978059 17 16 0 1.633102 -0.210964 0.311976 18 8 0 0.748960 0.981135 1.132018 19 8 0 1.600438 -1.498843 0.992607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3607068 1.1256203 0.9630851 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 352.8167116762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004304 -0.001255 0.001023 Ang= 0.53 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.005840 0.001770 -0.001345 Ang= -0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322120404873E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003495705 0.001658983 -0.001267384 2 6 0.001557456 -0.000946799 0.000486050 3 6 -0.000096489 -0.000465749 0.002284914 4 6 -0.002038572 -0.001450682 -0.000914540 5 6 0.002226375 0.001029329 0.000275039 6 6 -0.000771995 0.000439037 -0.000320098 7 1 -0.000894497 0.000019458 -0.000589796 8 1 0.000020888 -0.000113934 0.000150571 9 1 0.000104619 -0.000582238 -0.000390750 10 1 0.000664675 0.000234995 0.000244076 11 6 -0.001953608 0.001911222 -0.001091111 12 6 -0.002234844 -0.002549450 0.002290046 13 1 0.000448263 -0.000200080 -0.000350043 14 1 -0.000310832 0.000140463 -0.000343710 15 1 -0.000220862 0.000400205 -0.000665820 16 1 -0.000636336 0.000490856 0.000400703 17 16 -0.002294303 -0.000877607 0.000053924 18 8 0.001932164 -0.000139393 -0.000124506 19 8 0.001002191 0.001001385 -0.000127563 ------------------------------------------------------------------- Cartesian Forces: Max 0.003495705 RMS 0.001193483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004188653 RMS 0.000717691 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 11 12 13 ITU= 0 -1 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00233 0.00237 0.00820 0.01086 0.01477 Eigenvalues --- 0.01688 0.02000 0.02247 0.02498 0.02923 Eigenvalues --- 0.04211 0.04707 0.05263 0.05782 0.06347 Eigenvalues --- 0.07162 0.08272 0.10853 0.11887 0.12405 Eigenvalues --- 0.13826 0.14569 0.15947 0.16000 0.16002 Eigenvalues --- 0.16007 0.16091 0.18539 0.19799 0.20986 Eigenvalues --- 0.24648 0.25082 0.27753 0.31292 0.33573 Eigenvalues --- 0.33698 0.33746 0.33802 0.36949 0.37127 Eigenvalues --- 0.37230 0.37230 0.37996 0.39302 0.40533 Eigenvalues --- 0.42464 0.43921 0.48174 0.49429 0.50424 Eigenvalues --- 0.71014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-1.35379910D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.99955 0.00045 Iteration 1 RMS(Cart)= 0.02535522 RMS(Int)= 0.00142841 Iteration 2 RMS(Cart)= 0.00121391 RMS(Int)= 0.00086641 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00086640 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80874 -0.00115 0.00000 -0.00547 -0.00548 2.80326 R2 2.85055 0.00044 0.00000 0.00670 0.00667 2.85722 R3 2.51835 0.00360 0.00000 0.02484 0.02484 2.54319 R4 2.88855 -0.00143 0.00000 -0.00627 -0.00625 2.88230 R5 2.52395 -0.00419 0.00000 -0.02904 -0.02905 2.49491 R6 2.86448 -0.00093 0.00000 -0.00209 -0.00207 2.86241 R7 2.09673 -0.00083 0.00000 -0.00688 -0.00688 2.08985 R8 2.72912 -0.00028 0.00000 0.00204 0.00203 2.73115 R9 2.54122 -0.00215 0.00000 -0.00264 -0.00261 2.53862 R10 2.03896 -0.00002 0.00000 0.00055 0.00055 2.03950 R11 2.81861 -0.00026 0.00000 0.00634 0.00635 2.82495 R12 2.04889 -0.00060 0.00000 -0.00366 -0.00366 2.04523 R13 2.08965 -0.00067 0.00000 -0.00081 -0.00081 2.08884 R14 3.55721 0.00008 -0.00001 -0.01728 -0.01729 3.53992 R15 2.04270 -0.00011 0.00000 -0.00188 -0.00188 2.04082 R16 2.04485 -0.00018 0.00000 -0.00242 -0.00242 2.04242 R17 2.04166 0.00029 0.00000 0.00064 0.00064 2.04229 R18 2.04068 0.00028 0.00000 0.00082 0.00082 2.04149 R19 3.20434 0.00092 0.00001 0.01951 0.01949 3.22383 R20 2.75340 -0.00101 0.00000 -0.00632 -0.00632 2.74708 A1 1.96299 -0.00051 0.00000 -0.00258 -0.00262 1.96037 A2 2.17577 0.00092 0.00000 0.01021 0.01018 2.18595 A3 2.14413 -0.00040 0.00000 -0.00727 -0.00731 2.13682 A4 1.95798 0.00060 0.00000 0.00785 0.00782 1.96579 A5 2.19291 -0.00012 0.00000 -0.00109 -0.00118 2.19173 A6 2.13230 -0.00048 0.00000 -0.00682 -0.00691 2.12539 A7 1.89465 -0.00027 0.00000 -0.00306 -0.00309 1.89155 A8 1.99217 0.00016 0.00000 0.00871 0.00867 2.00084 A9 1.89301 0.00052 0.00000 0.00581 0.00586 1.89886 A10 2.00164 0.00025 0.00000 0.00870 0.00866 2.01030 A11 1.86355 -0.00004 0.00000 -0.00570 -0.00571 1.85784 A12 1.81010 -0.00060 0.00000 -0.01592 -0.01591 1.79419 A13 2.00429 0.00054 0.00000 0.00423 0.00422 2.00851 A14 2.07892 -0.00028 0.00000 -0.00207 -0.00214 2.07678 A15 2.19959 -0.00026 0.00000 -0.00167 -0.00174 2.19784 A16 2.02805 -0.00002 0.00000 -0.00093 -0.00098 2.02708 A17 2.17978 0.00039 0.00000 0.00701 0.00694 2.18671 A18 2.07535 -0.00038 0.00000 -0.00615 -0.00623 2.06912 A19 1.92949 -0.00033 0.00000 -0.00647 -0.00646 1.92302 A20 1.97275 -0.00003 0.00000 0.00342 0.00337 1.97612 A21 1.80435 0.00041 0.00000 0.00660 0.00658 1.81093 A22 1.99250 0.00010 0.00000 -0.00521 -0.00520 1.98731 A23 1.83178 -0.00013 0.00000 -0.00185 -0.00183 1.82995 A24 1.91796 0.00001 0.00000 0.00458 0.00454 1.92250 A25 2.16068 -0.00043 0.00000 -0.00865 -0.00876 2.15191 A26 2.15786 -0.00047 0.00000 -0.00831 -0.00843 2.14943 A27 1.96457 0.00090 0.00000 0.01729 0.01717 1.98174 A28 2.15823 -0.00028 0.00000 -0.00712 -0.01219 2.14603 A29 2.15995 -0.00015 0.00000 -0.00578 -0.01085 2.14910 A30 1.96500 0.00043 0.00000 0.01215 0.00699 1.97199 A31 1.68980 -0.00030 0.00000 0.00477 0.00475 1.69456 A32 1.85394 0.00110 0.00000 0.00434 0.00437 1.85831 A33 1.96471 -0.00059 0.00000 -0.01879 -0.01879 1.94592 A34 2.04136 -0.00044 0.00000 -0.00871 -0.00875 2.03261 D1 -0.03450 0.00015 0.00000 0.01507 0.01511 -0.01939 D2 3.10382 0.00001 0.00000 -0.00643 -0.00650 3.09732 D3 3.08157 0.00026 0.00001 0.03038 0.03051 3.11209 D4 -0.06329 0.00012 0.00000 0.00888 0.00890 -0.05439 D5 -0.84885 0.00001 0.00000 -0.01008 -0.01009 -0.85894 D6 -3.10684 0.00018 0.00000 -0.00025 -0.00027 -3.10711 D7 1.10359 -0.00007 0.00000 -0.01152 -0.01156 1.09203 D8 2.31773 -0.00012 -0.00001 -0.02536 -0.02528 2.29244 D9 0.05974 0.00005 0.00000 -0.01553 -0.01546 0.04428 D10 -2.01302 -0.00020 -0.00001 -0.02680 -0.02675 -2.03977 D11 0.00612 -0.00040 0.00000 -0.13341 -0.13302 -0.12691 D12 -3.13045 0.00017 -0.00001 0.06754 0.06711 -3.06333 D13 3.11964 -0.00028 0.00001 -0.11647 -0.11605 3.00359 D14 -0.01693 0.00030 0.00000 0.08448 0.08409 0.06717 D15 0.90237 -0.00024 0.00000 -0.01036 -0.01038 0.89199 D16 -3.12431 -0.00001 0.00000 0.00581 0.00579 -3.11851 D17 -1.11623 -0.00033 0.00000 -0.00510 -0.00510 -1.12133 D18 -2.23607 -0.00012 0.00001 0.01027 0.01028 -2.22579 D19 0.02043 0.00012 0.00001 0.02644 0.02645 0.04689 D20 2.02851 -0.00020 0.00001 0.01553 0.01556 2.04407 D21 -3.12935 -0.00033 0.00003 -0.03809 -0.03809 3.11575 D22 0.02670 -0.00041 0.00004 -0.06860 -0.06860 -0.04190 D23 0.00866 -0.00047 0.00003 -0.06158 -0.06152 -0.05286 D24 -3.11847 -0.00055 0.00003 -0.09210 -0.09203 3.07268 D25 -0.92921 -0.00002 0.00000 -0.00108 -0.00111 -0.93032 D26 2.24059 -0.00014 -0.00001 -0.01886 -0.01890 2.22169 D27 3.10276 -0.00020 0.00000 -0.01731 -0.01735 3.08541 D28 -0.01063 -0.00032 -0.00001 -0.03509 -0.03514 -0.04577 D29 1.10840 0.00043 0.00000 0.00116 0.00118 1.10958 D30 -2.00498 0.00031 -0.00001 -0.01662 -0.01661 -2.02159 D31 0.99813 -0.00003 -0.00001 -0.01424 -0.01421 0.98391 D32 -1.04057 0.00004 0.00000 -0.01060 -0.01054 -1.05111 D33 3.12199 0.00009 0.00000 -0.00988 -0.00993 3.11207 D34 0.03059 0.00004 0.00000 0.00642 0.00644 0.03703 D35 -3.11442 -0.00012 -0.00001 -0.01544 -0.01551 -3.12993 D36 -3.14148 0.00017 0.00001 0.02563 0.02566 -3.11581 D37 -0.00330 0.00002 0.00000 0.00377 0.00371 0.00041 D38 0.88281 -0.00002 0.00000 -0.00212 -0.00210 0.88071 D39 3.13017 -0.00027 0.00000 -0.00745 -0.00739 3.12278 D40 -1.05193 -0.00029 0.00000 -0.00602 -0.00598 -1.05791 D41 -2.25558 0.00012 0.00001 0.01833 0.01828 -2.23731 D42 -0.00822 -0.00013 0.00001 0.01301 0.01298 0.00476 D43 2.09287 -0.00014 0.00001 0.01444 0.01439 2.10726 D44 -1.08571 0.00017 0.00000 -0.00156 -0.00155 -1.08726 D45 0.93775 -0.00028 -0.00001 -0.01879 -0.01878 0.91897 D46 0.93738 -0.00008 0.00000 -0.00672 -0.00673 0.93065 D47 2.96084 -0.00053 -0.00001 -0.02395 -0.02396 2.93688 D48 3.08716 -0.00004 0.00000 -0.01155 -0.01157 3.07560 D49 -1.17256 -0.00049 -0.00001 -0.02878 -0.02880 -1.20136 D50 0.06058 0.00002 0.00001 0.01245 0.01244 0.07302 D51 -1.87249 -0.00090 0.00001 0.01061 0.01064 -1.86185 Item Value Threshold Converged? Maximum Force 0.004189 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.134711 0.001800 NO RMS Displacement 0.025409 0.001200 NO Predicted change in Energy=-3.320142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.023199 0.077163 -0.060368 2 6 0 0.442210 0.292358 -0.142863 3 6 0 0.803327 1.666662 -0.697172 4 6 0 0.036363 2.713375 0.084203 5 6 0 -1.291662 2.519820 0.143781 6 6 0 -1.807767 1.284596 -0.521490 7 1 0 1.888918 1.853843 -0.794524 8 1 0 0.577001 3.535569 0.527492 9 1 0 -1.996119 3.168796 0.647689 10 1 0 -2.901759 1.153120 -0.433560 11 6 0 1.367670 -0.569213 0.236974 12 6 0 -1.619659 -1.053684 0.359858 13 1 0 -1.074100 -1.961925 0.573047 14 1 0 -2.689953 -1.199158 0.340351 15 1 0 2.426936 -0.383183 0.138725 16 1 0 1.137003 -1.523148 0.689676 17 16 0 -1.322712 1.470321 -2.321289 18 8 0 0.339524 1.754403 -2.063179 19 8 0 -1.551489 0.177505 -2.945393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483421 0.000000 3 C 2.503642 1.525246 0.000000 4 C 2.844852 2.465277 1.514724 0.000000 5 C 2.465831 2.837263 2.413309 1.343378 0.000000 6 C 1.511977 2.488030 2.644740 2.410205 1.494900 7 H 3.489413 2.226176 1.105903 2.223267 3.382311 8 H 3.855748 3.314508 2.245849 1.079258 2.161223 9 H 3.317547 3.852833 3.449921 2.157755 1.082290 10 H 2.196804 3.465191 3.749784 3.366754 2.189429 11 C 2.494487 1.320249 2.488022 3.545575 4.077114 12 C 1.345796 2.513138 3.793212 4.124212 3.595024 13 H 2.135810 2.809541 4.278415 4.830168 4.507509 14 H 2.137204 3.502652 4.635988 4.775597 3.978021 15 H 3.486400 2.115369 2.745304 3.912350 4.717565 16 H 2.791063 2.114692 3.494220 4.418838 4.747842 17 S 2.672520 3.041066 2.682600 3.029630 2.679363 18 O 2.946422 2.415726 1.445263 2.371241 2.849088 19 O 2.934712 3.441250 3.580118 4.257976 3.885479 6 7 8 9 10 6 C 0.000000 7 H 3.750209 0.000000 8 H 3.443016 2.509393 0.000000 9 H 2.225459 4.347711 2.601906 0.000000 10 H 1.105367 4.855089 4.324518 2.460129 0.000000 11 C 3.754367 2.684565 4.190321 5.045441 4.652319 12 C 2.505935 4.700683 5.090644 4.248989 2.672691 13 H 3.503738 5.020938 5.740266 5.213444 3.749280 14 H 2.773095 5.619147 5.755489 4.433384 2.485360 15 H 4.598922 2.482882 4.350864 5.695526 5.575189 16 H 4.245235 3.764611 5.092202 5.642035 4.973497 17 S 1.873246 3.576683 3.998714 3.486134 2.481437 18 O 2.684843 2.004992 3.152860 3.847667 3.677379 19 O 2.677057 4.390074 5.279015 4.696356 3.014027 11 12 13 14 15 11 C 0.000000 12 C 3.028852 0.000000 13 H 2.831048 1.080734 0.000000 14 H 4.107532 1.080312 1.801927 0.000000 15 H 1.079956 4.107724 3.865012 5.185463 0.000000 16 H 1.080804 2.815734 2.257234 3.856500 1.807483 17 S 4.235866 3.694229 4.496588 4.009962 4.852526 18 O 3.427387 4.194622 4.770651 4.866026 3.711461 19 O 4.382527 3.527770 4.145417 3.739975 5.064981 16 17 18 19 16 H 0.000000 17 S 4.906828 0.000000 18 O 4.353909 1.705975 0.000000 19 O 4.830522 1.453691 2.615500 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 -0.832110 -0.843477 -0.528970 2 6 0 -1.378978 0.167154 0.409166 3 6 0 -0.486644 1.398082 0.531356 4 6 0 -0.179131 1.905272 -0.862410 5 6 0 0.328247 0.988367 -1.702955 6 6 0 0.467519 -0.397428 -1.159906 7 1 0 -0.851946 2.163779 1.240781 8 1 0 -0.367795 2.942097 -1.095215 9 1 0 0.615787 1.172848 -2.729912 10 1 0 0.870654 -1.124708 -1.888179 11 6 0 -2.520750 0.068318 1.064640 12 6 0 -1.394998 -2.035167 -0.801365 13 1 0 -2.253483 -2.415901 -0.266547 14 1 0 -0.931774 -2.775467 -1.437333 15 1 0 -2.873183 0.817692 1.757846 16 1 0 -3.199380 -0.764670 0.947463 17 16 0 1.634229 -0.227569 0.295767 18 8 0 0.776765 1.001737 1.110576 19 8 0 1.576300 -1.486899 1.019610 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3606892 1.1278916 0.9663603 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 353.0233804195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.008344 -0.003983 0.005940 Ang= 1.26 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) = -0.309805705463E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007941733 -0.007998410 0.006024675 2 6 -0.012578871 0.010937395 -0.003524061 3 6 -0.002794228 0.001760171 -0.003584154 4 6 -0.000599395 -0.000390081 0.001230459 5 6 0.000932915 -0.001568883 0.000492256 6 6 0.000997938 0.000549565 0.002861846 7 1 0.001244674 0.000287482 0.000889104 8 1 -0.000034625 0.000414288 -0.000410942 9 1 -0.000155048 0.000585599 -0.000358778 10 1 0.000562068 -0.000250756 0.000191299 11 6 0.011736069 -0.010538612 0.006465879 12 6 0.005995916 0.007276746 -0.016546120 13 1 0.000004290 0.001678859 0.004883213 14 1 0.000351852 0.001363743 0.003963570 15 1 0.001600169 -0.000843947 0.000456061 16 1 0.000817800 -0.002249277 -0.000902495 17 16 0.001733178 0.002217337 -0.000183374 18 8 -0.001765709 -0.001085619 -0.000052393 19 8 -0.000107260 -0.002145601 -0.001896045 ------------------------------------------------------------------- Cartesian Forces: Max 0.016546120 RMS 0.004634456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020549308 RMS 0.002640996 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 7 10 9 11 12 14 13 DE= 1.23D-03 DEPred=-3.32D-04 R=-3.71D+00 Trust test=-3.71D+00 RLast= 2.77D-01 DXMaxT set to 9.97D-02 ITU= -1 0 -1 0 -1 0 -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 -0.82173. Iteration 1 RMS(Cart)= 0.02083792 RMS(Int)= 0.00078153 Iteration 2 RMS(Cart)= 0.00082821 RMS(Int)= 0.00012683 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00012683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80326 0.00026 0.00450 0.00000 0.00450 2.80776 R2 2.85722 -0.00182 -0.00548 0.00000 -0.00548 2.85174 R3 2.54319 -0.01389 -0.02041 0.00000 -0.02041 2.52277 R4 2.88230 0.00180 0.00514 0.00000 0.00513 2.88743 R5 2.49491 0.02055 0.02387 0.00000 0.02387 2.51878 R6 2.86241 0.00006 0.00170 0.00000 0.00170 2.86411 R7 2.08985 0.00119 0.00565 0.00000 0.00565 2.09550 R8 2.73115 0.00007 -0.00167 0.00000 -0.00167 2.72949 R9 2.53862 -0.00113 0.00214 0.00000 0.00214 2.54075 R10 2.03950 0.00013 -0.00045 0.00000 -0.00045 2.03905 R11 2.82495 -0.00075 -0.00522 0.00000 -0.00522 2.81974 R12 2.04523 0.00029 0.00301 0.00000 0.00301 2.04824 R13 2.08884 -0.00051 0.00067 0.00000 0.00067 2.08951 R14 3.53992 0.00190 0.01421 0.00000 0.01421 3.55413 R15 2.04082 0.00138 0.00155 0.00000 0.00155 2.04237 R16 2.04242 0.00143 0.00199 0.00000 0.00199 2.04442 R17 2.04229 -0.00045 -0.00052 0.00000 -0.00052 2.04177 R18 2.04149 -0.00060 -0.00067 0.00000 -0.00067 2.04082 R19 3.22383 -0.00174 -0.01601 0.00000 -0.01601 3.20782 R20 2.74708 0.00274 0.00520 0.00000 0.00520 2.75227 A1 1.96037 0.00096 0.00215 0.00000 0.00216 1.96253 A2 2.18595 -0.00085 -0.00836 0.00000 -0.00836 2.17759 A3 2.13682 -0.00011 0.00601 0.00000 0.00601 2.14283 A4 1.96579 -0.00170 -0.00642 0.00000 -0.00642 1.95937 A5 2.19173 0.00029 0.00097 0.00000 0.00098 2.19271 A6 2.12539 0.00142 0.00568 0.00000 0.00569 2.13108 A7 1.89155 0.00008 0.00254 0.00000 0.00254 1.89410 A8 2.00084 -0.00031 -0.00713 0.00000 -0.00712 1.99372 A9 1.89886 0.00016 -0.00481 0.00000 -0.00482 1.89404 A10 2.01030 -0.00037 -0.00711 0.00000 -0.00711 2.00319 A11 1.85784 0.00023 0.00469 0.00000 0.00469 1.86253 A12 1.79419 0.00029 0.01308 0.00000 0.01308 1.80727 A13 2.00851 -0.00024 -0.00347 0.00000 -0.00346 2.00504 A14 2.07678 0.00015 0.00176 0.00000 0.00177 2.07855 A15 2.19784 0.00008 0.00143 0.00000 0.00144 2.19929 A16 2.02708 0.00014 0.00080 0.00000 0.00081 2.02789 A17 2.18671 -0.00021 -0.00570 0.00000 -0.00569 2.18103 A18 2.06912 0.00009 0.00512 0.00000 0.00513 2.07425 A19 1.92302 0.00017 0.00531 0.00000 0.00531 1.92833 A20 1.97612 -0.00036 -0.00277 0.00000 -0.00276 1.97336 A21 1.81093 -0.00001 -0.00541 0.00000 -0.00541 1.80553 A22 1.98731 -0.00003 0.00427 0.00000 0.00427 1.99157 A23 1.82995 0.00035 0.00151 0.00000 0.00150 1.83145 A24 1.92250 -0.00007 -0.00373 0.00000 -0.00372 1.91877 A25 2.15191 0.00089 0.00720 0.00000 0.00722 2.15913 A26 2.14943 0.00078 0.00693 0.00000 0.00694 2.15638 A27 1.98174 -0.00166 -0.01411 0.00000 -0.01410 1.96765 A28 2.14603 0.00078 0.01002 0.00000 0.01077 2.15680 A29 2.14910 0.00056 0.00892 0.00000 0.00967 2.15877 A30 1.97199 -0.00008 -0.00575 0.00000 -0.00500 1.96699 A31 1.69456 -0.00076 -0.00390 0.00000 -0.00390 1.69066 A32 1.85831 0.00127 -0.00359 0.00000 -0.00359 1.85472 A33 1.94592 -0.00004 0.01544 0.00000 0.01544 1.96136 A34 2.03261 0.00071 0.00719 0.00000 0.00719 2.03981 D1 -0.01939 -0.00034 -0.01242 0.00000 -0.01242 -0.03181 D2 3.09732 0.00006 0.00534 0.00000 0.00535 3.10267 D3 3.11209 -0.00002 -0.02507 0.00000 -0.02509 3.08699 D4 -0.05439 0.00037 -0.00732 0.00000 -0.00732 -0.06171 D5 -0.85894 -0.00003 0.00829 0.00000 0.00829 -0.85065 D6 -3.10711 0.00016 0.00022 0.00000 0.00022 -3.10689 D7 1.09203 0.00044 0.00950 0.00000 0.00950 1.10153 D8 2.29244 -0.00033 0.02078 0.00000 0.02077 2.31321 D9 0.04428 -0.00013 0.01271 0.00000 0.01270 0.05697 D10 -2.03977 0.00014 0.02198 0.00000 0.02197 -2.01779 D11 -0.12691 0.00422 0.10931 0.00000 0.10930 -0.01760 D12 -3.06333 -0.00373 -0.05515 0.00000 -0.05514 -3.11847 D13 3.00359 0.00457 0.09536 0.00000 0.09534 3.09894 D14 0.06717 -0.00338 -0.06910 0.00000 -0.06909 -0.00193 D15 0.89199 0.00045 0.00853 0.00000 0.00853 0.90053 D16 -3.11851 -0.00023 -0.00476 0.00000 -0.00476 -3.12327 D17 -1.12133 0.00005 0.00419 0.00000 0.00419 -1.11714 D18 -2.22579 0.00010 -0.00845 0.00000 -0.00845 -2.23424 D19 0.04689 -0.00059 -0.02174 0.00000 -0.02174 0.02515 D20 2.04407 -0.00031 -0.01279 0.00000 -0.01279 2.03128 D21 3.11575 -0.00013 0.03130 0.00000 0.03130 -3.13614 D22 -0.04190 0.00132 0.05637 0.00000 0.05638 0.01448 D23 -0.05286 0.00025 0.05055 0.00000 0.05055 -0.00231 D24 3.07268 0.00170 0.07563 0.00000 0.07562 -3.13488 D25 -0.93032 -0.00050 0.00091 0.00000 0.00092 -0.92940 D26 2.22169 -0.00015 0.01553 0.00000 0.01554 2.23722 D27 3.08541 0.00016 0.01426 0.00000 0.01426 3.09967 D28 -0.04577 0.00050 0.02888 0.00000 0.02888 -0.01689 D29 1.10958 -0.00015 -0.00097 0.00000 -0.00097 1.10861 D30 -2.02159 0.00020 0.01365 0.00000 0.01365 -2.00795 D31 0.98391 0.00034 0.01168 0.00000 0.01168 0.99559 D32 -1.05111 0.00004 0.00866 0.00000 0.00865 -1.04246 D33 3.11207 0.00021 0.00816 0.00000 0.00816 3.12023 D34 0.03703 -0.00006 -0.00529 0.00000 -0.00529 0.03174 D35 -3.12993 0.00038 0.01275 0.00000 0.01276 -3.11717 D36 -3.11581 -0.00043 -0.02109 0.00000 -0.02109 -3.13690 D37 0.00041 0.00001 -0.00305 0.00000 -0.00304 -0.00263 D38 0.88071 0.00037 0.00172 0.00000 0.00172 0.88243 D39 3.12278 0.00000 0.00607 0.00000 0.00606 3.12884 D40 -1.05791 0.00013 0.00492 0.00000 0.00491 -1.05300 D41 -2.23731 -0.00004 -0.01502 0.00000 -0.01501 -2.25232 D42 0.00476 -0.00041 -0.01067 0.00000 -0.01067 -0.00590 D43 2.10726 -0.00027 -0.01183 0.00000 -0.01182 2.09544 D44 -1.08726 -0.00041 0.00128 0.00000 0.00128 -1.08598 D45 0.91897 -0.00039 0.01544 0.00000 0.01543 0.93440 D46 0.93065 -0.00008 0.00553 0.00000 0.00553 0.93618 D47 2.93688 -0.00007 0.01969 0.00000 0.01969 2.95657 D48 3.07560 0.00006 0.00950 0.00000 0.00951 3.08510 D49 -1.20136 0.00007 0.02366 0.00000 0.02366 -1.17769 D50 0.07302 0.00005 -0.01022 0.00000 -0.01022 0.06280 D51 -1.86185 -0.00099 -0.00874 0.00000 -0.00874 -1.87060 Item Value Threshold Converged? Maximum Force 0.020549 0.000450 NO RMS Force 0.002641 0.000300 NO Maximum Displacement 0.110520 0.001800 NO RMS Displacement 0.020897 0.001200 NO Predicted change in Energy=-6.639173D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026736 0.078841 -0.065443 2 6 0 0.441792 0.293269 -0.136591 3 6 0 0.799442 1.670170 -0.694176 4 6 0 0.032699 2.719477 0.085674 5 6 0 -1.295643 2.520695 0.146496 6 6 0 -1.808134 1.287509 -0.519152 7 1 0 1.889044 1.857976 -0.778682 8 1 0 0.569882 3.551598 0.513806 9 1 0 -2.000180 3.179037 0.641480 10 1 0 -2.902422 1.151629 -0.437358 11 6 0 1.373550 -0.582581 0.239282 12 6 0 -1.612403 -1.055194 0.325924 13 1 0 -1.065699 -1.940567 0.616815 14 1 0 -2.682447 -1.198942 0.351453 15 1 0 2.435589 -0.391729 0.178256 16 1 0 1.147120 -1.565207 0.631191 17 16 0 -1.318077 1.472410 -2.325510 18 8 0 0.335972 1.746579 -2.060044 19 8 0 -1.572814 0.182251 -2.951464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485805 0.000000 3 C 2.502510 1.527963 0.000000 4 C 2.849246 2.470475 1.515621 0.000000 5 C 2.465741 2.839057 2.412364 1.344509 0.000000 6 C 1.509078 2.489385 2.641309 2.409360 1.492140 7 H 3.489384 2.226011 1.108893 2.221556 3.381919 8 H 3.865845 3.325076 2.247596 1.079021 2.162836 9 H 3.325440 3.859570 3.449426 2.157015 1.083881 10 H 2.192577 3.465690 3.746816 3.368478 2.190198 11 C 2.508328 1.332879 2.505161 3.567221 4.094328 12 C 1.334994 2.500398 3.779578 4.124588 3.594373 13 H 2.131901 2.798245 4.270230 4.817116 4.491874 14 H 2.132583 3.496534 4.631273 4.774585 3.975038 15 H 3.502645 2.131567 2.773003 3.932182 4.733425 16 H 2.813155 2.130941 3.513565 4.460722 4.785040 17 S 2.671108 3.046125 2.680345 3.032092 2.685185 18 O 2.935431 2.413085 1.444382 2.375418 2.851358 19 O 2.939049 3.463303 3.596783 4.270761 3.891337 6 7 8 9 10 6 C 0.000000 7 H 3.749922 0.000000 8 H 3.442101 2.505806 0.000000 9 H 2.227516 4.346047 2.600062 0.000000 10 H 1.105721 4.855262 4.326830 2.467451 0.000000 11 C 3.767702 2.694123 4.220507 5.068885 4.663611 12 C 2.498144 4.686880 5.101000 4.263644 2.667736 13 H 3.501729 5.010673 5.731458 5.204249 3.747867 14 H 2.775755 5.614310 5.759481 4.440304 2.489136 15 H 4.616861 2.505118 4.375304 5.713230 5.590644 16 H 4.265537 3.775761 5.150599 5.693281 4.992172 17 S 1.880764 3.581475 3.993636 3.490111 2.485591 18 O 2.679979 2.016515 3.152382 3.848087 3.670731 19 O 2.681998 4.417408 5.286940 4.698150 3.004709 11 12 13 14 15 11 C 0.000000 12 C 3.024366 0.000000 13 H 2.817196 1.080457 0.000000 14 H 4.104095 1.079957 1.798415 0.000000 15 H 1.080775 4.104660 3.853602 5.184195 0.000000 16 H 1.081858 2.822812 2.244475 3.857199 1.800653 17 S 4.248059 3.674985 4.513245 4.020417 4.881995 18 O 3.433432 4.164006 4.767106 4.858216 3.740421 19 O 4.409862 3.503442 4.182838 3.748098 5.117802 16 17 18 19 16 H 0.000000 17 S 4.903712 0.000000 18 O 4.343804 1.697504 0.000000 19 O 4.825667 1.456441 2.623969 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 -0.817401 -0.842887 -0.547152 2 6 0 -1.389424 0.152414 0.396130 3 6 0 -0.502778 1.388275 0.541647 4 6 0 -0.187156 1.920085 -0.842068 5 6 0 0.330516 1.015362 -1.691301 6 6 0 0.476687 -0.373342 -1.165358 7 1 0 -0.890452 2.145317 1.253154 8 1 0 -0.365172 2.962452 -1.056702 9 1 0 0.634926 1.223247 -2.710573 10 1 0 0.893498 -1.091354 -1.895663 11 6 0 -2.542114 0.026261 1.053366 12 6 0 -1.354451 -2.035774 -0.813252 13 1 0 -2.259614 -2.400432 -0.349471 14 1 0 -0.912576 -2.754778 -1.487112 15 1 0 -2.931734 0.773639 1.729899 16 1 0 -3.184754 -0.840283 0.972542 17 16 0 1.633335 -0.213971 0.309106 18 8 0 0.753941 0.984838 1.128278 19 8 0 1.595965 -1.496917 0.997491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3606664 1.1260234 0.9636533 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 352.8511479988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001493 -0.000697 0.001090 Ang= 0.23 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.006850 0.003286 -0.004850 Ang= -1.03 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) = -0.322724272589E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001386416 -0.000225548 0.000037603 2 6 -0.000856581 0.001091918 -0.000166695 3 6 -0.000578302 -0.000081597 0.001239417 4 6 -0.001782035 -0.001256090 -0.000532709 5 6 0.001994814 0.000563915 0.000316894 6 6 -0.000453091 0.000446458 0.000244704 7 1 -0.000519725 0.000067764 -0.000323593 8 1 0.000009645 -0.000022040 0.000049538 9 1 0.000059968 -0.000374342 -0.000387789 10 1 0.000648322 0.000147030 0.000233950 11 6 0.000366942 -0.000246279 0.000202926 12 6 -0.000700320 -0.000731315 -0.001029203 13 1 0.000326259 0.000220087 0.000550274 14 1 -0.000134036 0.000393834 0.000409635 15 1 0.000090534 0.000171971 -0.000466647 16 1 -0.000362458 0.000029272 0.000151062 17 16 -0.001564507 -0.000331477 0.000025768 18 8 0.001271556 -0.000308019 -0.000112512 19 8 0.000796600 0.000444457 -0.000442622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001994814 RMS 0.000671721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001970395 RMS 0.000374973 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 Update second derivatives using D2CorX and points 8 7 10 9 11 12 14 13 15 ITU= 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00332 0.01018 0.01407 0.01657 Eigenvalues --- 0.01996 0.02242 0.02383 0.02771 0.02947 Eigenvalues --- 0.04325 0.04738 0.05202 0.05834 0.06343 Eigenvalues --- 0.07156 0.08280 0.10888 0.11878 0.12373 Eigenvalues --- 0.13550 0.14697 0.15968 0.16001 0.16006 Eigenvalues --- 0.16015 0.16100 0.18530 0.19991 0.20969 Eigenvalues --- 0.24556 0.25100 0.27571 0.31379 0.33614 Eigenvalues --- 0.33691 0.33764 0.33838 0.36973 0.37156 Eigenvalues --- 0.37230 0.37231 0.38112 0.39915 0.41002 Eigenvalues --- 0.42643 0.45956 0.48792 0.49984 0.63636 Eigenvalues --- 0.71682 RFO step: Lambda=-4.56354993D-04 EMin= 2.35029700D-03 Quartic linear search produced a step of 0.00021. Iteration 1 RMS(Cart)= 0.03919758 RMS(Int)= 0.00205486 Iteration 2 RMS(Cart)= 0.00197267 RMS(Int)= 0.00084251 Iteration 3 RMS(Cart)= 0.00000566 RMS(Int)= 0.00084250 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80776 -0.00091 0.00000 -0.00562 -0.00562 2.80214 R2 2.85174 0.00002 0.00000 0.00469 0.00468 2.85643 R3 2.52277 0.00030 0.00000 0.01634 0.01634 2.53911 R4 2.88743 -0.00086 0.00000 -0.00612 -0.00612 2.88132 R5 2.51878 0.00006 0.00000 -0.02326 -0.02326 2.49552 R6 2.86411 -0.00076 0.00000 -0.00322 -0.00320 2.86091 R7 2.09550 -0.00047 0.00000 -0.00578 -0.00578 2.08973 R8 2.72949 -0.00022 0.00000 0.00237 0.00236 2.73184 R9 2.54075 -0.00197 0.00000 -0.00800 -0.00798 2.53277 R10 2.03905 0.00001 0.00000 0.00028 0.00029 2.03934 R11 2.81974 -0.00035 0.00000 0.00377 0.00377 2.82350 R12 2.04824 -0.00044 0.00000 -0.00375 -0.00375 2.04449 R13 2.08951 -0.00064 0.00000 -0.00248 -0.00248 2.08702 R14 3.55413 0.00040 0.00000 -0.00557 -0.00557 3.54856 R15 2.04237 0.00015 0.00000 -0.00112 -0.00112 2.04125 R16 2.04442 0.00010 0.00000 -0.00156 -0.00156 2.04286 R17 2.04177 0.00013 0.00000 0.00068 0.00068 2.04245 R18 2.04082 0.00009 0.00000 0.00065 0.00065 2.04148 R19 3.20782 0.00044 0.00000 0.01529 0.01527 3.22309 R20 2.75227 -0.00034 0.00000 -0.00464 -0.00464 2.74763 A1 1.96253 -0.00025 0.00000 -0.00246 -0.00249 1.96004 A2 2.17759 0.00060 0.00000 0.00918 0.00914 2.18673 A3 2.14283 -0.00035 0.00000 -0.00639 -0.00643 2.13640 A4 1.95937 0.00019 0.00000 0.00565 0.00566 1.96503 A5 2.19271 -0.00004 0.00000 -0.00067 -0.00069 2.19202 A6 2.13108 -0.00015 0.00000 -0.00505 -0.00508 2.12600 A7 1.89410 -0.00021 0.00000 -0.00083 -0.00086 1.89324 A8 1.99372 0.00008 0.00000 0.00692 0.00690 2.00061 A9 1.89404 0.00046 0.00000 0.00393 0.00396 1.89800 A10 2.00319 0.00013 0.00000 0.00597 0.00593 2.00912 A11 1.86253 0.00001 0.00000 -0.00329 -0.00328 1.85925 A12 1.80727 -0.00045 0.00000 -0.01396 -0.01395 1.79331 A13 2.00504 0.00040 0.00000 0.00405 0.00405 2.00909 A14 2.07855 -0.00020 0.00000 -0.00145 -0.00148 2.07707 A15 2.19929 -0.00020 0.00000 -0.00233 -0.00236 2.19692 A16 2.02789 0.00001 0.00000 -0.00039 -0.00041 2.02747 A17 2.18103 0.00029 0.00000 0.00569 0.00567 2.18669 A18 2.07425 -0.00029 0.00000 -0.00537 -0.00539 2.06886 A19 1.92833 -0.00024 0.00000 -0.00313 -0.00313 1.92520 A20 1.97336 -0.00009 0.00000 0.00228 0.00224 1.97560 A21 1.80553 0.00033 0.00000 0.00550 0.00549 1.81102 A22 1.99157 0.00007 0.00000 -0.00466 -0.00464 1.98693 A23 1.83145 -0.00004 0.00000 -0.00401 -0.00401 1.82743 A24 1.91877 -0.00001 0.00000 0.00478 0.00474 1.92352 A25 2.15913 -0.00019 0.00000 -0.00763 -0.00838 2.15075 A26 2.15638 -0.00026 0.00000 -0.00768 -0.00843 2.14795 A27 1.96765 0.00045 0.00000 0.01479 0.01403 1.98168 A28 2.15680 -0.00022 0.00000 -0.00411 -0.00901 2.14779 A29 2.15877 -0.00013 0.00000 -0.00277 -0.00767 2.15110 A30 1.96699 0.00038 0.00000 0.01293 0.00799 1.97498 A31 1.69066 -0.00038 0.00000 0.00207 0.00207 1.69273 A32 1.85472 0.00113 0.00000 0.01041 0.01042 1.86514 A33 1.96136 -0.00050 0.00000 -0.01826 -0.01825 1.94311 A34 2.03981 -0.00024 0.00000 -0.00723 -0.00725 2.03256 D1 -0.03181 0.00006 0.00000 0.01030 0.01030 -0.02151 D2 3.10267 0.00001 0.00000 -0.00029 -0.00033 3.10234 D3 3.08699 0.00021 0.00000 0.02618 0.02628 3.11327 D4 -0.06171 0.00016 0.00000 0.01559 0.01564 -0.04607 D5 -0.85065 0.00000 0.00000 -0.00495 -0.00495 -0.85560 D6 -3.10689 0.00018 0.00000 0.00222 0.00220 -3.10468 D7 1.10153 0.00002 0.00000 -0.00807 -0.00809 1.09344 D8 2.31321 -0.00016 0.00000 -0.02070 -0.02063 2.29258 D9 0.05697 0.00002 0.00000 -0.01353 -0.01347 0.04350 D10 -2.01779 -0.00013 0.00000 -0.02382 -0.02377 -2.04156 D11 -0.01760 0.00042 -0.00001 0.08719 0.08687 0.06926 D12 -3.11847 -0.00052 0.00000 -0.11050 -0.11022 3.05449 D13 3.09894 0.00058 0.00000 0.10473 0.10445 -3.07980 D14 -0.00193 -0.00035 0.00000 -0.09296 -0.09264 -0.09457 D15 0.90053 -0.00012 0.00000 -0.00886 -0.00888 0.89165 D16 -3.12327 -0.00005 0.00000 0.00411 0.00410 -3.11917 D17 -1.11714 -0.00027 0.00000 -0.00663 -0.00664 -1.12378 D18 -2.23424 -0.00008 0.00000 0.00128 0.00128 -2.23296 D19 0.02515 -0.00001 0.00000 0.01425 0.01426 0.03940 D20 2.03128 -0.00022 0.00000 0.00351 0.00351 2.03479 D21 -3.13614 -0.00029 0.00000 -0.14075 -0.14073 3.00632 D22 0.01448 -0.00011 0.00000 -0.06394 -0.06397 -0.04949 D23 -0.00231 -0.00034 0.00000 -0.15227 -0.15224 -0.15455 D24 -3.13488 -0.00016 0.00000 -0.07546 -0.07548 3.07282 D25 -0.92940 -0.00010 0.00000 0.00036 0.00035 -0.92906 D26 2.23722 -0.00014 0.00000 -0.01023 -0.01025 2.22697 D27 3.09967 -0.00014 0.00000 -0.01320 -0.01322 3.08645 D28 -0.01689 -0.00017 0.00000 -0.02379 -0.02381 -0.04070 D29 1.10861 0.00033 0.00000 0.00280 0.00281 1.11142 D30 -2.00795 0.00029 0.00000 -0.00779 -0.00779 -2.01573 D31 0.99559 0.00003 0.00000 -0.00498 -0.00498 0.99061 D32 -1.04246 0.00004 0.00000 -0.00427 -0.00424 -1.04670 D33 3.12023 0.00011 0.00000 -0.00258 -0.00262 3.11761 D34 0.03174 0.00002 0.00000 0.00474 0.00475 0.03648 D35 -3.11717 -0.00003 0.00000 -0.00734 -0.00737 -3.12454 D36 -3.13690 0.00006 0.00000 0.01620 0.01621 -3.12070 D37 -0.00263 0.00001 0.00000 0.00412 0.00409 0.00146 D38 0.88243 0.00005 0.00000 -0.00323 -0.00321 0.87922 D39 3.12884 -0.00022 0.00000 -0.00673 -0.00670 3.12214 D40 -1.05300 -0.00021 0.00000 -0.00620 -0.00618 -1.05918 D41 -2.25232 0.00009 0.00000 0.00802 0.00800 -2.24432 D42 -0.00590 -0.00018 0.00000 0.00452 0.00451 -0.00140 D43 2.09544 -0.00017 0.00000 0.00505 0.00503 2.10047 D44 -1.08598 0.00007 0.00000 0.00141 0.00142 -1.08456 D45 0.93440 -0.00030 0.00000 -0.01461 -0.01460 0.91981 D46 0.93618 -0.00008 0.00000 -0.00138 -0.00138 0.93480 D47 2.95657 -0.00045 0.00000 -0.01740 -0.01740 2.93917 D48 3.08510 -0.00002 0.00000 -0.00675 -0.00676 3.07834 D49 -1.17769 -0.00039 0.00000 -0.02277 -0.02278 -1.20048 D50 0.06280 0.00002 0.00000 0.00414 0.00413 0.06693 D51 -1.87060 -0.00092 0.00000 -0.00330 -0.00329 -1.87388 Item Value Threshold Converged? Maximum Force 0.001970 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.233595 0.001800 NO RMS Displacement 0.039174 0.001200 NO Predicted change in Energy=-2.580200D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.022704 0.067392 -0.084031 2 6 0 0.442004 0.289764 -0.147009 3 6 0 0.802155 1.670995 -0.682999 4 6 0 0.021937 2.707053 0.097912 5 6 0 -1.302731 2.507774 0.141545 6 6 0 -1.806626 1.276933 -0.539306 7 1 0 1.887786 1.864694 -0.765223 8 1 0 0.552875 3.530258 0.550736 9 1 0 -2.015622 3.151919 0.638899 10 1 0 -2.899935 1.140527 -0.463264 11 6 0 1.367451 -0.574468 0.227905 12 6 0 -1.618950 -1.067589 0.318057 13 1 0 -1.071517 -1.918611 0.697851 14 1 0 -2.689153 -1.168526 0.425438 15 1 0 2.422956 -0.423839 0.054644 16 1 0 1.134743 -1.534092 0.667910 17 16 0 -1.302367 1.485773 -2.336052 18 8 0 0.356009 1.767945 -2.054639 19 8 0 -1.517778 0.203316 -2.986418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482830 0.000000 3 C 2.502082 1.524727 0.000000 4 C 2.844677 2.465710 1.513928 0.000000 5 C 2.466732 2.836711 2.410523 1.340284 0.000000 6 C 1.511555 2.486913 2.642285 2.407267 1.494134 7 H 3.487875 2.225506 1.105837 2.221703 3.378636 8 H 3.857048 3.316616 2.245240 1.079172 2.157820 9 H 3.320064 3.853506 3.446799 2.154582 1.081895 10 H 2.195321 3.463000 3.746351 3.362478 2.187743 11 C 2.494419 1.320572 2.488254 3.549040 4.078915 12 C 1.343639 2.511220 3.789948 4.121759 3.593657 13 H 2.134931 2.807393 4.278161 4.790859 4.467194 14 H 2.136377 3.501207 4.634733 4.741034 3.939282 15 H 3.483261 2.115198 2.749444 3.945788 4.741587 16 H 2.790115 2.114340 3.494016 4.421600 4.749213 17 S 2.676119 3.043875 2.682518 3.028116 2.680107 18 O 2.945510 2.414843 1.445629 2.372131 2.849911 19 O 2.947444 3.451154 3.583561 4.260576 3.891134 6 7 8 9 10 6 C 0.000000 7 H 3.747691 0.000000 8 H 3.439900 2.507557 0.000000 9 H 2.224279 4.343398 2.597709 0.000000 10 H 1.104406 4.851584 4.319827 2.458144 0.000000 11 C 3.753806 2.684504 4.197205 5.049759 4.650753 12 C 2.503413 4.697763 5.090301 4.250240 2.669675 13 H 3.504632 5.021101 5.687747 5.158012 3.748283 14 H 2.773059 5.618405 5.710081 4.377838 2.483133 15 H 4.597256 2.489170 4.402067 5.729605 5.572130 16 H 4.243923 3.764663 5.099014 5.646623 4.971094 17 S 1.877815 3.576054 3.994419 3.483548 2.485709 18 O 2.685949 2.004569 3.151584 3.846449 3.677948 19 O 2.687833 4.392238 5.278978 4.699471 3.025728 11 12 13 14 15 11 C 0.000000 12 C 3.028182 0.000000 13 H 2.824205 1.080816 0.000000 14 H 4.104627 1.080303 1.803769 0.000000 15 H 1.080185 4.101317 3.854789 5.179354 0.000000 16 H 1.081034 2.814755 2.239718 3.848976 1.807829 17 S 4.236318 3.696509 4.565927 4.073611 4.820796 18 O 3.423437 4.191707 4.817129 4.903740 3.677671 19 O 4.388777 3.541891 4.274993 3.859382 5.017047 16 17 18 19 16 H 0.000000 17 S 4.907430 0.000000 18 O 4.349960 1.705587 0.000000 19 O 4.838240 1.453985 2.612921 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 -0.846803 -0.839950 -0.514000 2 6 0 -1.374668 0.185510 0.417974 3 6 0 -0.466434 1.405835 0.521464 4 6 0 -0.161338 1.896838 -0.877754 5 6 0 0.326728 0.968716 -1.712465 6 6 0 0.451637 -0.413902 -1.160015 7 1 0 -0.817346 2.183049 1.225506 8 1 0 -0.333590 2.934904 -1.117257 9 1 0 0.614137 1.142269 -2.740946 10 1 0 0.839025 -1.151162 -1.885337 11 6 0 -2.509395 0.103445 1.088474 12 6 0 -1.424765 -2.025093 -0.772384 13 1 0 -2.379978 -2.317635 -0.359891 14 1 0 -1.053573 -2.715574 -1.515691 15 1 0 -2.800854 0.814050 1.848006 16 1 0 -3.198123 -0.723152 0.983464 17 16 0 1.635956 -0.243713 0.287262 18 8 0 0.794911 0.998645 1.098567 19 8 0 1.578244 -1.493113 1.028707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3614923 1.1228756 0.9668320 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 352.9517803331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 0.009338 -0.007234 0.011273 Ang= 1.87 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) = -0.307429347515E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007250573 -0.006355240 0.003426574 2 6 -0.011976120 0.010592252 -0.003908292 3 6 -0.001928195 0.001354984 -0.004495972 4 6 0.002952535 0.000503426 0.001155598 5 6 -0.002689722 -0.002144776 0.000458440 6 6 0.000862326 -0.000416398 -0.000213003 7 1 0.001382156 0.000264797 0.000915316 8 1 0.000284326 0.000486334 -0.000247435 9 1 -0.000479484 0.000677342 -0.000077559 10 1 0.000183906 -0.000319379 -0.000082742 11 6 0.011176699 -0.013461377 0.000044119 12 6 0.005088043 0.013297600 0.008218503 13 1 -0.000233161 -0.001411383 -0.004156472 14 1 0.000367319 -0.001717839 -0.004503999 15 1 0.001831826 0.000835756 0.003991586 16 1 0.000941786 -0.001635488 0.000191499 17 16 0.001187504 0.001596291 0.000387175 18 8 -0.001588225 -0.000733759 0.000112278 19 8 -0.000112946 -0.001413141 -0.001215613 ------------------------------------------------------------------- Cartesian Forces: Max 0.013461377 RMS 0.004356989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020309401 RMS 0.002520236 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 8 7 10 9 11 12 14 13 16 15 DE= 1.53D-03 DEPred=-2.58D-04 R=-5.93D+00 Trust test=-5.93D+00 RLast= 3.17D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -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 -0.88438. Iteration 1 RMS(Cart)= 0.03452662 RMS(Int)= 0.00147299 Iteration 2 RMS(Cart)= 0.00155644 RMS(Int)= 0.00008602 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00008597 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80214 0.00117 0.00497 0.00000 0.00497 2.80711 R2 2.85643 -0.00142 -0.00414 0.00000 -0.00414 2.85229 R3 2.53911 -0.01104 -0.01445 0.00000 -0.01445 2.52466 R4 2.88132 0.00214 0.00541 0.00000 0.00541 2.88672 R5 2.49552 0.02031 0.02057 0.00000 0.02057 2.51609 R6 2.86091 0.00027 0.00283 0.00000 0.00283 2.86374 R7 2.08973 0.00134 0.00511 0.00000 0.00511 2.09484 R8 2.73184 0.00006 -0.00208 0.00000 -0.00208 2.72976 R9 2.53277 0.00275 0.00706 0.00000 0.00706 2.53983 R10 2.03934 0.00041 -0.00025 0.00000 -0.00025 2.03909 R11 2.82350 -0.00052 -0.00333 0.00000 -0.00333 2.82017 R12 2.04449 0.00068 0.00332 0.00000 0.00332 2.04780 R13 2.08702 -0.00015 0.00220 0.00000 0.00220 2.08922 R14 3.54856 0.00078 0.00493 0.00000 0.00493 3.55348 R15 2.04125 0.00127 0.00099 0.00000 0.00099 2.04224 R16 2.04286 0.00133 0.00138 0.00000 0.00138 2.04424 R17 2.04245 -0.00047 -0.00060 0.00000 -0.00060 2.04185 R18 2.04148 -0.00065 -0.00058 0.00000 -0.00058 2.04090 R19 3.22309 -0.00104 -0.01351 0.00000 -0.01351 3.20959 R20 2.74763 0.00181 0.00410 0.00000 0.00410 2.75174 A1 1.96004 0.00116 0.00220 0.00000 0.00221 1.96225 A2 2.18673 -0.00101 -0.00808 0.00000 -0.00808 2.17865 A3 2.13640 -0.00016 0.00569 0.00000 0.00569 2.14209 A4 1.96503 -0.00143 -0.00500 0.00000 -0.00500 1.96003 A5 2.19202 0.00030 0.00061 0.00000 0.00062 2.19263 A6 2.12600 0.00113 0.00449 0.00000 0.00450 2.13049 A7 1.89324 0.00014 0.00076 0.00000 0.00076 1.89400 A8 2.00061 -0.00022 -0.00610 0.00000 -0.00610 1.99452 A9 1.89800 -0.00009 -0.00350 0.00000 -0.00350 1.89450 A10 2.00912 -0.00044 -0.00524 0.00000 -0.00524 2.00388 A11 1.85925 0.00014 0.00290 0.00000 0.00290 1.86215 A12 1.79331 0.00053 0.01234 0.00000 0.01234 1.80565 A13 2.00909 -0.00067 -0.00358 0.00000 -0.00358 2.00551 A14 2.07707 0.00018 0.00131 0.00000 0.00131 2.07838 A15 2.19692 0.00049 0.00209 0.00000 0.00209 2.19902 A16 2.02747 -0.00007 0.00037 0.00000 0.00037 2.02784 A17 2.18669 0.00000 -0.00501 0.00000 -0.00501 2.18168 A18 2.06886 0.00007 0.00477 0.00000 0.00477 2.07363 A19 1.92520 -0.00009 0.00277 0.00000 0.00277 1.92797 A20 1.97560 -0.00019 -0.00198 0.00000 -0.00198 1.97362 A21 1.81102 0.00014 -0.00486 0.00000 -0.00486 1.80616 A22 1.98693 -0.00003 0.00410 0.00000 0.00410 1.99104 A23 1.82743 0.00029 0.00355 0.00000 0.00355 1.83099 A24 1.92352 -0.00007 -0.00420 0.00000 -0.00419 1.91933 A25 2.15075 0.00112 0.00741 0.00000 0.00749 2.15824 A26 2.14795 0.00084 0.00746 0.00000 0.00753 2.15548 A27 1.98168 -0.00175 -0.01241 0.00000 -0.01233 1.96935 A28 2.14779 0.00057 0.00797 0.00000 0.00847 2.15626 A29 2.15110 0.00055 0.00678 0.00000 0.00729 2.15838 A30 1.97498 -0.00018 -0.00706 0.00000 -0.00656 1.96842 A31 1.69273 -0.00016 -0.00183 0.00000 -0.00183 1.69089 A32 1.86514 0.00068 -0.00922 0.00000 -0.00922 1.85592 A33 1.94311 -0.00022 0.01614 0.00000 0.01614 1.95925 A34 2.03256 0.00076 0.00641 0.00000 0.00641 2.03897 D1 -0.02151 0.00035 -0.00911 0.00000 -0.00911 -0.03062 D2 3.10234 0.00048 0.00029 0.00000 0.00030 3.10264 D3 3.11327 -0.00044 -0.02324 0.00000 -0.02325 3.09002 D4 -0.04607 -0.00030 -0.01383 0.00000 -0.01384 -0.05991 D5 -0.85560 -0.00080 0.00438 0.00000 0.00438 -0.85122 D6 -3.10468 -0.00052 -0.00195 0.00000 -0.00195 -3.10663 D7 1.09344 -0.00043 0.00715 0.00000 0.00716 1.10060 D8 2.29258 -0.00003 0.01824 0.00000 0.01823 2.31082 D9 0.04350 0.00024 0.01191 0.00000 0.01191 0.05541 D10 -2.04156 0.00034 0.02102 0.00000 0.02101 -2.02055 D11 0.06926 -0.00331 -0.07683 0.00000 -0.07683 -0.00756 D12 3.05449 0.00452 0.09748 0.00000 0.09748 -3.13121 D13 -3.07980 -0.00417 -0.09237 0.00000 -0.09238 3.11101 D14 -0.09457 0.00366 0.08193 0.00000 0.08193 -0.01264 D15 0.89165 0.00035 0.00785 0.00000 0.00785 0.89950 D16 -3.11917 -0.00032 -0.00363 0.00000 -0.00363 -3.12280 D17 -1.12378 0.00015 0.00588 0.00000 0.00588 -1.11791 D18 -2.23296 0.00022 -0.00113 0.00000 -0.00113 -2.23409 D19 0.03940 -0.00044 -0.01261 0.00000 -0.01261 0.02679 D20 2.03479 0.00003 -0.00311 0.00000 -0.00311 2.03168 D21 3.00632 0.00345 0.12446 0.00000 0.12446 3.13078 D22 -0.04949 0.00030 0.05658 0.00000 0.05658 0.00708 D23 -0.15455 0.00358 0.13464 0.00000 0.13464 -0.01992 D24 3.07282 0.00042 0.06676 0.00000 0.06676 3.13957 D25 -0.92906 -0.00045 -0.00031 0.00000 -0.00031 -0.92936 D26 2.22697 -0.00008 0.00906 0.00000 0.00907 2.23604 D27 3.08645 0.00009 0.01169 0.00000 0.01169 3.09814 D28 -0.04070 0.00046 0.02106 0.00000 0.02106 -0.01964 D29 1.11142 -0.00041 -0.00249 0.00000 -0.00249 1.10893 D30 -2.01573 -0.00004 0.00689 0.00000 0.00688 -2.00885 D31 0.99061 -0.00002 0.00440 0.00000 0.00440 0.99501 D32 -1.04670 -0.00021 0.00375 0.00000 0.00374 -1.04296 D33 3.11761 -0.00003 0.00231 0.00000 0.00232 3.11993 D34 0.03648 0.00000 -0.00420 0.00000 -0.00420 0.03228 D35 -3.12454 0.00042 0.00652 0.00000 0.00652 -3.11802 D36 -3.12070 -0.00041 -0.01433 0.00000 -0.01433 -3.13503 D37 0.00146 0.00001 -0.00362 0.00000 -0.00362 -0.00215 D38 0.87922 0.00047 0.00284 0.00000 0.00284 0.88206 D39 3.12214 0.00012 0.00593 0.00000 0.00593 3.12807 D40 -1.05918 0.00020 0.00547 0.00000 0.00547 -1.05372 D41 -2.24432 0.00008 -0.00707 0.00000 -0.00707 -2.25139 D42 -0.00140 -0.00028 -0.00398 0.00000 -0.00398 -0.00538 D43 2.10047 -0.00019 -0.00445 0.00000 -0.00444 2.09602 D44 -1.08456 0.00006 -0.00126 0.00000 -0.00126 -1.08582 D45 0.91981 -0.00006 0.01291 0.00000 0.01291 0.93272 D46 0.93480 0.00013 0.00122 0.00000 0.00122 0.93602 D47 2.93917 0.00001 0.01539 0.00000 0.01539 2.95456 D48 3.07834 0.00023 0.00598 0.00000 0.00598 3.08432 D49 -1.20048 0.00011 0.02015 0.00000 0.02015 -1.18033 D50 0.06693 0.00007 -0.00365 0.00000 -0.00365 0.06328 D51 -1.87388 -0.00054 0.00291 0.00000 0.00291 -1.87098 Item Value Threshold Converged? Maximum Force 0.020309 0.000450 NO RMS Force 0.002520 0.000300 NO Maximum Displacement 0.206316 0.001800 NO RMS Displacement 0.034652 0.001200 NO Predicted change in Energy=-3.501420D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026307 0.077560 -0.067600 2 6 0 0.441790 0.292872 -0.137787 3 6 0 0.799783 1.670278 -0.692873 4 6 0 0.031494 2.718076 0.087102 5 6 0 -1.296438 2.519258 0.145913 6 6 0 -1.807965 1.286347 -0.521500 7 1 0 1.888933 1.858736 -0.777106 8 1 0 0.567989 3.549180 0.518104 9 1 0 -2.001934 3.175983 0.641178 10 1 0 -2.902146 1.150435 -0.440383 11 6 0 1.372799 -0.581654 0.237982 12 6 0 -1.613221 -1.056580 0.325004 13 1 0 -1.066532 -1.938523 0.626310 14 1 0 -2.683638 -1.195752 0.360099 15 1 0 2.434674 -0.394981 0.163821 16 1 0 1.145600 -1.561751 0.635478 17 16 0 -1.316230 1.474003 -2.326762 18 8 0 0.338334 1.749059 -2.059444 19 8 0 -1.566454 0.184674 -2.955579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485461 0.000000 3 C 2.502462 1.527588 0.000000 4 C 2.848719 2.469926 1.515424 0.000000 5 C 2.465857 2.838788 2.412150 1.344020 0.000000 6 C 1.509364 2.489102 2.641424 2.409119 1.492371 7 H 3.489214 2.225957 1.108540 2.221576 3.381544 8 H 3.864838 3.324103 2.247324 1.079038 2.162256 9 H 3.324822 3.858873 3.449124 2.156736 1.083651 10 H 2.192897 3.465384 3.746767 3.367786 2.189913 11 C 2.506721 1.331456 2.503206 3.565120 4.092549 12 C 1.335994 2.501653 3.780795 4.124283 3.594307 13 H 2.132538 2.799643 4.271629 4.814594 4.489482 14 H 2.133307 3.497456 4.632181 4.771218 3.971335 15 H 3.500748 2.129717 2.769853 3.933482 4.734375 16 H 2.810487 2.129064 3.511427 4.456329 4.780989 17 S 2.671689 3.045869 2.680601 3.031636 2.684599 18 O 2.936596 2.413287 1.444527 2.375038 2.851190 19 O 2.940009 3.461893 3.595265 4.269598 3.891329 6 7 8 9 10 6 C 0.000000 7 H 3.749670 0.000000 8 H 3.441853 2.506005 0.000000 9 H 2.227143 4.345747 2.599794 0.000000 10 H 1.105569 4.854844 4.326027 2.466374 0.000000 11 C 3.766099 2.693011 4.217816 5.066678 4.662130 12 C 2.498760 4.688155 5.099803 4.262118 2.667969 13 H 3.502424 5.012337 5.726975 5.199362 3.748196 14 H 2.775758 5.615296 5.754340 4.433485 2.488596 15 H 4.614815 2.502482 4.377948 5.715168 5.588830 16 H 4.263075 3.774609 5.144805 5.687981 4.989757 17 S 1.880423 3.580855 3.993733 3.489354 2.485609 18 O 2.680667 2.015137 3.152290 3.847899 3.671569 19 O 2.682677 4.414513 5.286040 4.698322 3.007154 11 12 13 14 15 11 C 0.000000 12 C 3.024804 0.000000 13 H 2.818195 1.080499 0.000000 14 H 4.104474 1.079997 1.799336 0.000000 15 H 1.080707 4.104771 3.854200 5.184292 0.000000 16 H 1.081763 2.821823 2.244007 3.856534 1.801534 17 S 4.246707 3.677488 4.519770 4.026987 4.874975 18 O 3.432275 4.167226 4.773383 4.863992 3.732889 19 O 4.407414 3.507866 4.193783 3.761303 5.106436 16 17 18 19 16 H 0.000000 17 S 4.904210 0.000000 18 O 4.344623 1.698439 0.000000 19 O 4.827104 1.456157 2.622704 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 -0.820852 -0.842567 -0.543372 2 6 0 -1.387776 0.156364 0.398609 3 6 0 -0.498499 1.390433 0.539273 4 6 0 -0.183906 1.917459 -0.846290 5 6 0 0.330335 1.009914 -1.693821 6 6 0 0.473884 -0.378132 -1.164772 7 1 0 -0.881922 2.149916 1.249930 8 1 0 -0.361130 2.959370 -1.063860 9 1 0 0.632908 1.213759 -2.714212 10 1 0 0.887297 -1.098460 -1.894498 11 6 0 -2.538499 0.035445 1.057390 12 6 0 -1.362709 -2.034593 -0.808595 13 1 0 -2.274066 -2.391369 -0.350756 14 1 0 -0.929112 -2.750941 -1.490676 15 1 0 -2.916693 0.779476 1.743913 16 1 0 -3.186627 -0.826615 0.973762 17 16 0 1.633664 -0.217484 0.306654 18 8 0 0.758690 0.986499 1.124910 19 8 0 1.593667 -1.496665 1.001266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3607132 1.1256665 0.9640124 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 352.8608310526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001099 -0.000810 0.001344 Ang= 0.22 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 -0.008238 0.006424 -0.009930 Ang= -1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322987856291E-01 A.U. after 9 cycles NFock= 8 Conv=0.40D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000364676 -0.001004806 0.000440365 2 6 -0.002086904 0.002124000 -0.000571116 3 6 -0.000742372 0.000073353 0.000576559 4 6 -0.001237277 -0.001050079 -0.000344788 5 6 0.001457552 0.000251264 0.000341798 6 6 -0.000302085 0.000342692 0.000191515 7 1 -0.000301806 0.000092094 -0.000182252 8 1 0.000040472 0.000035638 0.000013966 9 1 -0.000000860 -0.000252308 -0.000353086 10 1 0.000595531 0.000092832 0.000197804 11 6 0.001602847 -0.001691449 0.000146977 12 6 -0.000047774 0.000868965 0.000054056 13 1 0.000251588 0.000096805 -0.000013724 14 1 -0.000015641 0.000185862 -0.000167889 15 1 0.000241494 0.000222411 0.000063309 16 1 -0.000207869 -0.000150844 0.000152161 17 16 -0.001239830 -0.000112233 0.000065350 18 8 0.000941473 -0.000355891 -0.000083283 19 8 0.000686784 0.000231695 -0.000527722 ------------------------------------------------------------------- Cartesian Forces: Max 0.002124000 RMS 0.000692993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002310549 RMS 0.000381692 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 8 7 10 9 11 12 14 13 16 15 17 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.01005 0.01402 0.01643 0.01851 Eigenvalues --- 0.02016 0.02238 0.02444 0.02916 0.04268 Eigenvalues --- 0.04432 0.04789 0.05065 0.05834 0.06340 Eigenvalues --- 0.07152 0.08280 0.10883 0.11502 0.12216 Eigenvalues --- 0.13323 0.14744 0.15974 0.16001 0.16006 Eigenvalues --- 0.16022 0.16119 0.18530 0.19921 0.20937 Eigenvalues --- 0.24440 0.25102 0.27387 0.31391 0.33623 Eigenvalues --- 0.33673 0.33763 0.33840 0.36978 0.37156 Eigenvalues --- 0.37229 0.37231 0.38074 0.39788 0.41055 Eigenvalues --- 0.42648 0.45293 0.48779 0.49724 0.70996 Eigenvalues --- 0.77828 RFO step: Lambda=-7.95765779D-05 EMin= 2.38916359D-03 Quartic linear search produced a step of 0.00015. Iteration 1 RMS(Cart)= 0.00747585 RMS(Int)= 0.00005121 Iteration 2 RMS(Cart)= 0.00005922 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80711 -0.00068 0.00000 -0.00225 -0.00225 2.80486 R2 2.85229 -0.00015 0.00000 0.00063 0.00063 2.85291 R3 2.52466 -0.00110 0.00000 0.00020 0.00020 2.52486 R4 2.88672 -0.00052 0.00000 -0.00228 -0.00228 2.88444 R5 2.51609 0.00231 0.00000 0.00398 0.00398 2.52007 R6 2.86374 -0.00064 0.00000 -0.00229 -0.00229 2.86145 R7 2.09484 -0.00027 0.00000 -0.00181 -0.00181 2.09302 R8 2.72976 -0.00019 0.00000 -0.00011 -0.00011 2.72965 R9 2.53983 -0.00143 0.00000 -0.00498 -0.00498 2.53485 R10 2.03909 0.00005 0.00000 0.00022 0.00022 2.03931 R11 2.82017 -0.00037 0.00000 -0.00027 -0.00027 2.81990 R12 2.04780 -0.00031 0.00000 -0.00159 -0.00159 2.04621 R13 2.08922 -0.00059 0.00000 -0.00226 -0.00226 2.08696 R14 3.55348 0.00044 0.00000 0.00164 0.00164 3.55513 R15 2.04224 0.00027 0.00000 0.00056 0.00056 2.04280 R16 2.04424 0.00024 0.00000 0.00039 0.00039 2.04462 R17 2.04185 0.00004 0.00000 0.00031 0.00031 2.04216 R18 2.04090 -0.00001 0.00000 0.00015 0.00015 2.04105 R19 3.20959 0.00026 0.00000 0.00381 0.00381 3.21340 R20 2.75174 -0.00010 0.00000 -0.00125 -0.00125 2.75049 A1 1.96225 -0.00008 0.00000 -0.00099 -0.00100 1.96125 A2 2.17865 0.00041 0.00000 0.00334 0.00334 2.18199 A3 2.14209 -0.00033 0.00000 -0.00226 -0.00226 2.13983 A4 1.96003 0.00000 0.00000 0.00065 0.00065 1.96067 A5 2.19263 0.00000 0.00000 0.00003 0.00003 2.19266 A6 2.13049 0.00000 0.00000 -0.00068 -0.00068 2.12982 A7 1.89400 -0.00017 0.00000 -0.00015 -0.00015 1.89385 A8 1.99452 0.00004 0.00000 0.00201 0.00201 1.99653 A9 1.89450 0.00040 0.00000 0.00161 0.00161 1.89610 A10 2.00388 0.00007 0.00000 0.00066 0.00066 2.00455 A11 1.86215 0.00003 0.00000 0.00077 0.00077 1.86293 A12 1.80565 -0.00034 0.00000 -0.00507 -0.00507 1.80058 A13 2.00551 0.00028 0.00000 0.00118 0.00118 2.00669 A14 2.07838 -0.00016 0.00000 -0.00062 -0.00062 2.07776 A15 2.19902 -0.00012 0.00000 -0.00054 -0.00054 2.19848 A16 2.02784 0.00000 0.00000 -0.00038 -0.00039 2.02746 A17 2.18168 0.00025 0.00000 0.00276 0.00276 2.18445 A18 2.07363 -0.00025 0.00000 -0.00238 -0.00237 2.07125 A19 1.92797 -0.00023 0.00000 -0.00152 -0.00152 1.92645 A20 1.97362 -0.00010 0.00000 -0.00017 -0.00018 1.97344 A21 1.80616 0.00031 0.00000 0.00347 0.00347 1.80963 A22 1.99104 0.00006 0.00000 -0.00232 -0.00232 1.98872 A23 1.83099 0.00000 0.00000 -0.00117 -0.00117 1.82982 A24 1.91933 -0.00001 0.00000 0.00231 0.00231 1.92163 A25 2.15824 -0.00007 0.00000 -0.00171 -0.00171 2.15653 A26 2.15548 -0.00013 0.00000 -0.00213 -0.00213 2.15335 A27 1.96935 0.00020 0.00000 0.00387 0.00387 1.97322 A28 2.15626 -0.00020 0.00000 -0.00230 -0.00230 2.15396 A29 2.15838 -0.00013 0.00000 -0.00159 -0.00159 2.15679 A30 1.96842 0.00034 0.00000 0.00385 0.00385 1.97227 A31 1.69089 -0.00035 0.00000 -0.00069 -0.00069 1.69020 A32 1.85592 0.00108 0.00000 0.00905 0.00906 1.86497 A33 1.95925 -0.00047 0.00000 -0.00819 -0.00819 1.95107 A34 2.03897 -0.00012 0.00000 -0.00217 -0.00217 2.03680 D1 -0.03062 0.00009 0.00000 0.00423 0.00423 -0.02639 D2 3.10264 0.00007 0.00000 0.00442 0.00442 3.10706 D3 3.09002 0.00014 0.00000 0.00912 0.00912 3.09915 D4 -0.05991 0.00011 0.00000 0.00931 0.00932 -0.05059 D5 -0.85122 -0.00009 0.00000 -0.00336 -0.00336 -0.85458 D6 -3.10663 0.00010 0.00000 0.00125 0.00125 -3.10538 D7 1.10060 -0.00003 0.00000 -0.00359 -0.00359 1.09701 D8 2.31082 -0.00014 0.00000 -0.00820 -0.00820 2.30262 D9 0.05541 0.00005 0.00000 -0.00360 -0.00359 0.05182 D10 -2.02055 -0.00008 0.00000 -0.00843 -0.00843 -2.02897 D11 -0.00756 -0.00001 0.00000 0.01472 0.01472 0.00716 D12 -3.13121 0.00006 0.00000 0.01800 0.01799 -3.11322 D13 3.11101 0.00004 0.00000 0.02011 0.02011 3.13112 D14 -0.01264 0.00011 0.00000 0.02339 0.02339 0.01075 D15 0.89950 -0.00007 0.00000 -0.00265 -0.00265 0.89685 D16 -3.12280 -0.00009 0.00000 -0.00026 -0.00026 -3.12305 D17 -1.11791 -0.00022 0.00000 -0.00434 -0.00434 -1.12225 D18 -2.23409 -0.00004 0.00000 -0.00284 -0.00284 -2.23694 D19 0.02679 -0.00006 0.00000 -0.00045 -0.00044 0.02635 D20 2.03168 -0.00019 0.00000 -0.00453 -0.00453 2.02715 D21 3.13078 0.00014 0.00000 0.00215 0.00214 3.13292 D22 0.00708 -0.00006 0.00000 -0.00050 -0.00050 0.00659 D23 -0.01992 0.00011 0.00000 0.00236 0.00236 -0.01756 D24 3.13957 -0.00009 0.00000 -0.00028 -0.00028 3.13929 D25 -0.92936 -0.00014 0.00000 -0.00076 -0.00077 -0.93013 D26 2.23604 -0.00013 0.00000 -0.00176 -0.00176 2.23428 D27 3.09814 -0.00011 0.00000 -0.00392 -0.00392 3.09422 D28 -0.01964 -0.00010 0.00000 -0.00491 -0.00491 -0.02455 D29 1.10893 0.00025 0.00000 0.00144 0.00144 1.11038 D30 -2.00885 0.00026 0.00000 0.00045 0.00045 -2.00840 D31 0.99501 0.00003 0.00000 0.00195 0.00196 0.99697 D32 -1.04296 0.00001 0.00000 0.00091 0.00091 -1.04204 D33 3.11993 0.00009 0.00000 0.00232 0.00232 3.12225 D34 0.03228 0.00002 0.00000 0.00102 0.00102 0.03330 D35 -3.11802 0.00002 0.00000 0.00141 0.00141 -3.11662 D36 -3.13503 0.00001 0.00000 0.00209 0.00209 -3.13294 D37 -0.00215 0.00001 0.00000 0.00248 0.00248 0.00033 D38 0.88206 0.00010 0.00000 0.00069 0.00070 0.88275 D39 3.12807 -0.00018 0.00000 -0.00280 -0.00280 3.12527 D40 -1.05372 -0.00016 0.00000 -0.00206 -0.00206 -1.05578 D41 -2.25139 0.00009 0.00000 0.00030 0.00030 -2.25109 D42 -0.00538 -0.00019 0.00000 -0.00319 -0.00319 -0.00857 D43 2.09602 -0.00017 0.00000 -0.00245 -0.00245 2.09357 D44 -1.08582 0.00007 0.00000 0.00219 0.00220 -1.08362 D45 0.93272 -0.00027 0.00000 -0.00441 -0.00441 0.92831 D46 0.93602 -0.00006 0.00000 0.00148 0.00148 0.93750 D47 2.95456 -0.00040 0.00000 -0.00513 -0.00513 2.94943 D48 3.08432 0.00001 0.00000 -0.00073 -0.00073 3.08359 D49 -1.18033 -0.00033 0.00000 -0.00734 -0.00734 -1.18767 D50 0.06328 0.00003 0.00000 -0.00167 -0.00167 0.06161 D51 -1.87098 -0.00087 0.00000 -0.00912 -0.00911 -1.88009 Item Value Threshold Converged? Maximum Force 0.002311 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.051859 0.001800 NO RMS Displacement 0.007479 0.001200 NO Predicted change in Energy=-3.989534D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.025649 0.076151 -0.066610 2 6 0 0.441019 0.292057 -0.139555 3 6 0 0.797879 1.669370 -0.692270 4 6 0 0.028938 2.714550 0.088223 5 6 0 -1.296507 2.516674 0.146163 6 6 0 -1.807681 1.284405 -0.522384 7 1 0 1.885537 1.859770 -0.778763 8 1 0 0.565364 3.544502 0.521816 9 1 0 -2.003680 3.171249 0.640040 10 1 0 -2.900554 1.149436 -0.438446 11 6 0 1.374731 -0.584218 0.232887 12 6 0 -1.615285 -1.053919 0.333929 13 1 0 -1.068476 -1.929445 0.653752 14 1 0 -2.686003 -1.194362 0.353971 15 1 0 2.436292 -0.394438 0.157792 16 1 0 1.146558 -1.564828 0.629112 17 16 0 -1.316800 1.477011 -2.328263 18 8 0 0.339839 1.750891 -2.059765 19 8 0 -1.554989 0.192362 -2.969673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484268 0.000000 3 C 2.501011 1.526380 0.000000 4 C 2.845571 2.467827 1.514213 0.000000 5 C 2.464709 2.837174 2.409844 1.341385 0.000000 6 C 1.509695 2.487562 2.639318 2.406517 1.492227 7 H 3.487616 2.225521 1.107580 2.220197 3.378227 8 H 3.860962 3.321336 2.245927 1.079156 2.159655 9 H 3.321976 3.856691 3.446654 2.155136 1.082810 10 H 2.192138 3.462737 3.743417 3.362869 2.187253 11 C 2.507511 1.333562 2.503464 3.565664 4.093723 12 C 1.336099 2.502843 3.780575 4.118883 3.589709 13 H 2.131472 2.800533 4.271596 4.805292 4.480806 14 H 2.132573 3.497324 4.629581 4.766667 3.968082 15 H 3.500978 2.130916 2.768809 3.932684 4.733761 16 H 2.809862 2.129942 3.511077 4.455863 4.781262 17 S 2.676239 3.047046 2.680549 3.030168 2.684045 18 O 2.939724 2.413636 1.444468 2.374689 2.851345 19 O 2.953215 3.464615 3.592229 4.268604 3.895854 6 7 8 9 10 6 C 0.000000 7 H 3.746550 0.000000 8 H 3.439438 2.504533 0.000000 9 H 2.224820 4.342694 2.598708 0.000000 10 H 1.104371 4.850470 4.320999 2.460740 0.000000 11 C 3.766952 2.693963 4.217214 5.067836 4.662006 12 C 2.497608 4.688648 5.092741 4.254009 2.665193 13 H 3.501222 5.013626 5.714101 5.185737 3.745519 14 H 2.771955 5.613358 5.749469 4.427861 2.483413 15 H 4.614375 2.502383 4.375858 5.714896 5.587573 16 H 4.262815 3.775722 5.143399 5.688105 4.988589 17 S 1.881292 3.578047 3.992494 3.486126 2.487366 18 O 2.681975 2.010473 3.151581 3.846875 3.672951 19 O 2.691772 4.406536 5.284244 4.701608 3.022192 11 12 13 14 15 11 C 0.000000 12 C 3.028369 0.000000 13 H 2.820642 1.080663 0.000000 14 H 4.108101 1.080076 1.801835 0.000000 15 H 1.081003 4.108675 3.858189 5.188090 0.000000 16 H 1.081967 2.824170 2.244979 3.860243 1.804264 17 S 4.248823 3.685372 4.534096 4.025585 4.875294 18 O 3.432199 4.173636 4.784496 4.863780 3.730296 19 O 4.409390 3.531379 4.227052 3.774759 5.104478 16 17 18 19 16 H 0.000000 17 S 4.905812 0.000000 18 O 4.344519 1.700457 0.000000 19 O 4.830872 1.455495 2.616738 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 -0.829364 -0.841681 -0.538497 2 6 0 -1.384888 0.161126 0.404278 3 6 0 -0.490983 1.391360 0.535785 4 6 0 -0.181585 1.911354 -0.852279 5 6 0 0.324932 1.001673 -1.697996 6 6 0 0.465874 -0.385168 -1.165502 7 1 0 -0.864730 2.154517 1.246164 8 1 0 -0.357745 2.952918 -1.072933 9 1 0 0.624657 1.198907 -2.719631 10 1 0 0.870765 -1.107041 -1.896663 11 6 0 -2.532932 0.046306 1.073007 12 6 0 -1.379942 -2.029089 -0.806984 13 1 0 -2.301234 -2.372849 -0.358786 14 1 0 -0.941903 -2.752369 -1.478962 15 1 0 -2.902599 0.795747 1.758757 16 1 0 -3.183930 -0.814344 0.994669 17 16 0 1.636054 -0.222575 0.298569 18 8 0 0.767384 0.987478 1.118776 19 8 0 1.599265 -1.491173 1.011150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3615259 1.1220200 0.9642289 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 352.8273121235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001667 -0.002172 0.001686 Ang= 0.37 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) = -0.323261861076E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000427445 -0.000767769 0.000425653 2 6 0.000223090 -0.000148160 0.000563859 3 6 -0.000255246 0.000123479 -0.000400426 4 6 0.001616655 0.000312366 0.000137399 5 6 -0.001464579 -0.000268800 0.000268346 6 6 -0.000074959 -0.000315197 -0.000775477 7 1 0.000419780 0.000086695 0.000172828 8 1 0.000178056 0.000181726 0.000025744 9 1 -0.000247035 0.000157383 -0.000016314 10 1 0.000012509 -0.000085112 -0.000031878 11 6 -0.000268308 0.000039401 -0.000405250 12 6 0.000398984 0.000812083 -0.000306349 13 1 -0.000016943 -0.000067749 -0.000315074 14 1 0.000086910 0.000144692 0.000373955 15 1 -0.000011008 0.000001436 0.000026191 16 1 0.000004644 0.000006204 0.000039983 17 16 -0.000603118 0.000476804 0.000436858 18 8 0.000162397 -0.000456132 -0.000024217 19 8 0.000265617 -0.000233350 -0.000195830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001616655 RMS 0.000424850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001704519 RMS 0.000240965 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 8 7 10 9 11 12 14 13 16 15 17 18 DE= -2.74D-05 DEPred=-3.99D-05 R= 6.87D-01 TightC=F SS= 1.41D+00 RLast= 5.11D-02 DXNew= 8.4090D-02 1.5333D-01 Trust test= 6.87D-01 RLast= 5.11D-02 DXMaxT set to 8.41D-02 ITU= 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00365 0.01009 0.01445 0.01513 0.01833 Eigenvalues --- 0.02000 0.02162 0.02318 0.02912 0.04248 Eigenvalues --- 0.04436 0.04479 0.04836 0.05865 0.06363 Eigenvalues --- 0.07130 0.08194 0.10634 0.10978 0.12131 Eigenvalues --- 0.13117 0.14846 0.15969 0.16001 0.16007 Eigenvalues --- 0.16029 0.16112 0.18596 0.20138 0.20950 Eigenvalues --- 0.24516 0.25117 0.27621 0.31401 0.33587 Eigenvalues --- 0.33690 0.33769 0.34036 0.36983 0.37158 Eigenvalues --- 0.37228 0.37232 0.37898 0.40351 0.41067 Eigenvalues --- 0.42628 0.47504 0.49076 0.56860 0.71666 Eigenvalues --- 0.75498 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-1.38893539D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76264 0.23736 Iteration 1 RMS(Cart)= 0.01926261 RMS(Int)= 0.00059304 Iteration 2 RMS(Cart)= 0.00062573 RMS(Int)= 0.00000416 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80486 0.00008 0.00053 -0.00326 -0.00272 2.80214 R2 2.85291 0.00002 -0.00015 0.00118 0.00104 2.85395 R3 2.52486 -0.00103 -0.00005 -0.00150 -0.00155 2.52331 R4 2.88444 0.00019 0.00054 -0.00305 -0.00251 2.88193 R5 2.52007 -0.00032 -0.00094 0.00635 0.00540 2.52547 R6 2.86145 0.00017 0.00054 -0.00278 -0.00223 2.85922 R7 2.09302 0.00041 0.00043 -0.00174 -0.00131 2.09171 R8 2.72965 0.00001 0.00003 -0.00059 -0.00056 2.72909 R9 2.53485 0.00170 0.00118 -0.00426 -0.00307 2.53178 R10 2.03931 0.00024 -0.00005 0.00083 0.00077 2.04008 R11 2.81990 0.00025 0.00006 0.00034 0.00040 2.82030 R12 2.04621 0.00025 0.00038 -0.00183 -0.00145 2.04476 R13 2.08696 0.00000 0.00054 -0.00313 -0.00259 2.08437 R14 3.55513 -0.00019 -0.00039 -0.00059 -0.00098 3.55415 R15 2.04280 -0.00001 -0.00013 0.00082 0.00069 2.04349 R16 2.04462 0.00001 -0.00009 0.00060 0.00051 2.04513 R17 2.04216 -0.00005 -0.00007 0.00038 0.00031 2.04247 R18 2.04105 -0.00010 -0.00004 0.00004 0.00000 2.04105 R19 3.21340 0.00026 -0.00091 0.00630 0.00539 3.21879 R20 2.75049 0.00025 0.00030 -0.00123 -0.00093 2.74955 A1 1.96125 0.00017 0.00024 -0.00121 -0.00098 1.96027 A2 2.18199 -0.00011 -0.00079 0.00478 0.00398 2.18597 A3 2.13983 -0.00006 0.00054 -0.00347 -0.00293 2.13690 A4 1.96067 0.00009 -0.00015 0.00111 0.00095 1.96162 A5 2.19266 -0.00014 -0.00001 -0.00030 -0.00030 2.19236 A6 2.12982 0.00005 0.00016 -0.00079 -0.00063 2.12919 A7 1.89385 0.00009 0.00004 -0.00067 -0.00064 1.89321 A8 1.99653 0.00002 -0.00048 0.00285 0.00237 1.99890 A9 1.89610 -0.00021 -0.00038 0.00174 0.00136 1.89746 A10 2.00455 -0.00014 -0.00016 0.00080 0.00065 2.00519 A11 1.86293 0.00008 -0.00018 0.00188 0.00170 1.86462 A12 1.80058 0.00015 0.00120 -0.00678 -0.00557 1.79501 A13 2.00669 -0.00027 -0.00028 0.00117 0.00089 2.00758 A14 2.07776 0.00006 0.00015 -0.00102 -0.00087 2.07689 A15 2.19848 0.00021 0.00013 -0.00012 0.00001 2.19848 A16 2.02746 -0.00014 0.00009 -0.00091 -0.00082 2.02664 A17 2.18445 0.00017 -0.00066 0.00476 0.00411 2.18855 A18 2.07125 -0.00003 0.00056 -0.00385 -0.00328 2.06797 A19 1.92645 0.00000 0.00036 -0.00351 -0.00316 1.92329 A20 1.97344 0.00001 0.00004 -0.00050 -0.00047 1.97297 A21 1.80963 -0.00005 -0.00082 0.00633 0.00551 1.81514 A22 1.98872 -0.00003 0.00055 -0.00328 -0.00273 1.98599 A23 1.82982 0.00004 0.00028 -0.00108 -0.00080 1.82901 A24 1.92163 0.00002 -0.00055 0.00307 0.00252 1.92415 A25 2.15653 0.00000 0.00041 -0.00242 -0.00202 2.15451 A26 2.15335 0.00001 0.00051 -0.00298 -0.00248 2.15087 A27 1.97322 -0.00001 -0.00092 0.00548 0.00456 1.97777 A28 2.15396 -0.00001 0.00055 -0.00336 -0.00282 2.15114 A29 2.15679 0.00001 0.00038 -0.00221 -0.00184 2.15496 A30 1.97227 0.00000 -0.00091 0.00563 0.00471 1.97698 A31 1.69020 0.00012 0.00016 -0.00063 -0.00047 1.68973 A32 1.86497 0.00015 -0.00215 0.01328 0.01114 1.87612 A33 1.95107 -0.00039 0.00194 -0.01471 -0.01276 1.93831 A34 2.03680 0.00010 0.00051 -0.00297 -0.00245 2.03435 D1 -0.02639 0.00011 -0.00100 0.00813 0.00712 -0.01927 D2 3.10706 0.00021 -0.00105 0.01032 0.00926 3.11632 D3 3.09915 0.00001 -0.00217 0.01529 0.01313 3.11228 D4 -0.05059 0.00011 -0.00221 0.01747 0.01527 -0.03532 D5 -0.85458 -0.00018 0.00080 -0.00743 -0.00663 -0.86120 D6 -3.10538 -0.00015 -0.00030 0.00043 0.00013 -3.10525 D7 1.09701 -0.00015 0.00085 -0.00696 -0.00611 1.09090 D8 2.30262 -0.00008 0.00195 -0.01447 -0.01251 2.29011 D9 0.05182 -0.00005 0.00085 -0.00661 -0.00575 0.04606 D10 -2.02897 -0.00005 0.00200 -0.01400 -0.01200 -2.04097 D11 0.00716 -0.00022 -0.00349 -0.07236 -0.07586 -0.06870 D12 -3.11322 -0.00029 -0.00427 -0.07571 -0.07998 3.08999 D13 3.13112 -0.00033 -0.00477 -0.06448 -0.06925 3.06188 D14 0.01075 -0.00039 -0.00555 -0.06782 -0.07337 -0.06262 D15 0.89685 0.00010 0.00063 -0.00405 -0.00343 0.89342 D16 -3.12305 0.00001 0.00006 -0.00122 -0.00116 -3.12422 D17 -1.12225 0.00008 0.00103 -0.00685 -0.00582 -1.12807 D18 -2.23694 0.00001 0.00067 -0.00615 -0.00548 -2.24241 D19 0.02635 -0.00009 0.00011 -0.00332 -0.00321 0.02313 D20 2.02715 -0.00002 0.00108 -0.00894 -0.00787 2.01928 D21 3.13292 -0.00004 -0.00051 0.00034 -0.00017 3.13275 D22 0.00659 -0.00009 0.00012 -0.00708 -0.00696 -0.00037 D23 -0.01756 0.00008 -0.00056 0.00273 0.00217 -0.01539 D24 3.13929 0.00002 0.00007 -0.00469 -0.00462 3.13467 D25 -0.93013 0.00006 0.00018 -0.00180 -0.00162 -0.93175 D26 2.23428 0.00008 0.00042 -0.00333 -0.00291 2.23137 D27 3.09422 0.00006 0.00093 -0.00578 -0.00485 3.08938 D28 -0.02455 0.00008 0.00117 -0.00730 -0.00613 -0.03068 D29 1.11038 -0.00010 -0.00034 0.00089 0.00055 1.11092 D30 -2.00840 -0.00008 -0.00011 -0.00064 -0.00074 -2.00914 D31 0.99697 -0.00006 -0.00046 0.00332 0.00286 0.99982 D32 -1.04204 -0.00009 -0.00022 0.00222 0.00201 -1.04004 D33 3.12225 -0.00004 -0.00055 0.00380 0.00325 3.12550 D34 0.03330 0.00000 -0.00024 0.00166 0.00141 0.03471 D35 -3.11662 0.00004 -0.00033 0.00264 0.00230 -3.11431 D36 -3.13294 -0.00002 -0.00050 0.00329 0.00279 -3.13015 D37 0.00033 0.00001 -0.00059 0.00427 0.00369 0.00401 D38 0.88275 -0.00003 -0.00017 0.00208 0.00191 0.88467 D39 3.12527 -0.00004 0.00066 -0.00435 -0.00368 3.12159 D40 -1.05578 0.00000 0.00049 -0.00315 -0.00266 -1.05844 D41 -2.25109 -0.00007 -0.00007 0.00112 0.00105 -2.25004 D42 -0.00857 -0.00007 0.00076 -0.00530 -0.00454 -0.01311 D43 2.09357 -0.00003 0.00058 -0.00411 -0.00353 2.09005 D44 -1.08362 0.00020 -0.00052 0.00457 0.00406 -1.07956 D45 0.92831 -0.00013 0.00105 -0.00791 -0.00686 0.92145 D46 0.93750 0.00019 -0.00035 0.00286 0.00251 0.94001 D47 2.94943 -0.00014 0.00122 -0.00963 -0.00841 2.94102 D48 3.08359 0.00020 0.00017 -0.00004 0.00013 3.08372 D49 -1.18767 -0.00013 0.00174 -0.01252 -0.01079 -1.19846 D50 0.06161 -0.00010 0.00040 -0.00342 -0.00302 0.05859 D51 -1.88009 -0.00021 0.00216 -0.01373 -0.01156 -1.89165 Item Value Threshold Converged? Maximum Force 0.001705 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.144851 0.001800 NO RMS Displacement 0.019265 0.001200 NO Predicted change in Energy=-5.276632D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.024961 0.074388 -0.066400 2 6 0 0.439990 0.291868 -0.139884 3 6 0 0.796019 1.669147 -0.689545 4 6 0 0.023597 2.710777 0.089968 5 6 0 -1.300364 2.512594 0.142953 6 6 0 -1.807632 1.280312 -0.529009 7 1 0 1.882432 1.862688 -0.775847 8 1 0 0.558656 3.539554 0.528491 9 1 0 -2.012429 3.163674 0.632723 10 1 0 -2.899053 1.144903 -0.444919 11 6 0 1.376682 -0.587109 0.228940 12 6 0 -1.617504 -1.049355 0.344780 13 1 0 -1.072150 -1.943861 0.610546 14 1 0 -2.688353 -1.161082 0.430622 15 1 0 2.437975 -0.394258 0.152672 16 1 0 1.146834 -1.566854 0.627068 17 16 0 -1.313506 1.478858 -2.332818 18 8 0 0.345284 1.752243 -2.059056 19 8 0 -1.530985 0.198732 -2.989330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482828 0.000000 3 C 2.499507 1.525052 0.000000 4 C 2.841562 2.465225 1.513033 0.000000 5 C 2.462626 2.835569 2.408169 1.339760 0.000000 6 C 1.510243 2.486010 2.637416 2.404737 1.492438 7 H 3.486297 2.225436 1.106887 2.219044 3.375909 8 H 3.856049 3.317872 2.244632 1.079565 2.158527 9 H 3.317763 3.854679 3.445197 2.155250 1.082043 10 H 2.191233 3.459757 3.740084 3.358563 2.184485 11 C 2.508523 1.336421 2.504291 3.567380 4.096599 12 C 1.335281 2.503410 3.779574 4.110564 3.581730 13 H 2.129275 2.801463 4.270143 4.810127 4.486727 14 H 2.130796 3.496151 4.626643 4.739410 3.937660 15 H 3.501364 2.132675 2.768211 3.933751 4.735511 16 H 2.809139 2.131358 3.511160 4.455139 4.781740 17 S 2.681874 3.048386 2.680794 3.029086 2.682950 18 O 2.943373 2.413480 1.444171 2.374989 2.852215 19 O 2.969013 3.465943 3.586932 4.267220 3.901068 6 7 8 9 10 6 C 0.000000 7 H 3.743883 0.000000 8 H 3.438284 2.503110 0.000000 9 H 2.222299 4.341264 2.600505 0.000000 10 H 1.102999 4.846372 4.317131 2.454149 0.000000 11 C 3.768501 2.695716 4.217611 5.071240 4.662173 12 C 2.495397 4.688855 5.082077 4.241283 2.660969 13 H 3.497830 5.014126 5.721372 5.193412 3.740594 14 H 2.767123 5.611669 5.713897 4.381921 2.475588 15 H 4.614548 2.502915 4.375838 5.717991 5.586591 16 H 4.262832 3.777702 5.141116 5.688485 4.987181 17 S 1.880773 3.575683 3.992311 3.481599 2.487900 18 O 2.683059 2.005405 3.152048 3.846638 3.674237 19 O 2.701763 4.395415 5.282305 4.705521 3.039880 11 12 13 14 15 11 C 0.000000 12 C 3.031871 0.000000 13 H 2.825452 1.080826 0.000000 14 H 4.110308 1.080078 1.804779 0.000000 15 H 1.081366 4.112538 3.864181 5.190811 0.000000 16 H 1.082237 2.826492 2.250844 3.861593 1.807506 17 S 4.250639 3.695106 4.520692 4.061538 4.874407 18 O 3.430929 4.180899 4.774628 4.887628 3.725394 19 O 4.407872 3.561109 4.214302 3.858065 5.096711 16 17 18 19 16 H 0.000000 17 S 4.908214 0.000000 18 O 4.344438 1.703311 0.000000 19 O 4.833875 1.455001 2.607525 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 -0.841669 -0.838271 -0.533001 2 6 0 -1.380658 0.170503 0.410738 3 6 0 -0.478263 1.394011 0.531136 4 6 0 -0.174292 1.904332 -0.860425 5 6 0 0.321861 0.989239 -1.703867 6 6 0 0.456638 -0.396059 -1.165206 7 1 0 -0.839004 2.163008 1.240861 8 1 0 -0.347573 2.945896 -1.085326 9 1 0 0.619326 1.176227 -2.727277 10 1 0 0.849651 -1.121708 -1.897039 11 6 0 -2.524762 0.064599 1.093256 12 6 0 -1.406605 -2.016796 -0.806681 13 1 0 -2.296191 -2.377215 -0.309769 14 1 0 -1.013169 -2.711315 -1.534293 15 1 0 -2.881208 0.820102 1.779924 16 1 0 -3.183072 -0.791124 1.018409 17 16 0 1.638428 -0.233118 0.288799 18 8 0 0.779915 0.986584 1.111326 19 8 0 1.600446 -1.487001 1.025929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3620243 1.1173183 0.9653660 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 352.7874357190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001937 -0.002744 0.003322 Ang= 0.54 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) = -0.321683838104E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000821858 0.000456543 -0.000184018 2 6 0.003369403 -0.003800476 -0.000065465 3 6 0.000305796 0.000192758 -0.001311061 4 6 0.003203134 0.001653426 0.000696108 5 6 -0.003278555 -0.000340083 -0.000084993 6 6 0.000371858 -0.000258940 0.000280093 7 1 0.001037151 0.000050195 0.000577615 8 1 0.000132943 0.000187686 -0.000016637 9 1 -0.000281876 0.000579502 0.000348796 10 1 -0.000704330 -0.000281870 -0.000313748 11 6 -0.002783471 0.002492649 -0.000831758 12 6 0.000284694 -0.000102663 0.000129374 13 1 -0.000259407 0.000270330 0.001218475 14 1 0.000132464 -0.000752792 -0.001198020 15 1 -0.000337499 -0.000189330 0.000105093 16 1 0.000243491 0.000150532 -0.000294302 17 16 0.000386120 0.000656819 0.000778238 18 8 -0.000727377 -0.000389608 0.000023504 19 8 -0.000272681 -0.000574676 0.000142705 ------------------------------------------------------------------- Cartesian Forces: Max 0.003800476 RMS 0.001161560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003912498 RMS 0.000666871 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 8 7 10 9 11 12 14 13 16 15 17 18 19 DE= 1.58D-04 DEPred=-5.28D-05 R=-2.99D+00 Trust test=-2.99D+00 RLast= 1.57D-01 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00999 0.01200 0.01435 0.01690 0.01892 Eigenvalues --- 0.02012 0.02091 0.02296 0.02913 0.04018 Eigenvalues --- 0.04330 0.04461 0.04850 0.05842 0.06386 Eigenvalues --- 0.07057 0.08144 0.10450 0.10990 0.12111 Eigenvalues --- 0.13043 0.14775 0.15979 0.16001 0.16008 Eigenvalues --- 0.16037 0.16128 0.18610 0.20370 0.20970 Eigenvalues --- 0.24638 0.25130 0.27808 0.31420 0.33557 Eigenvalues --- 0.33692 0.33769 0.34086 0.36983 0.37160 Eigenvalues --- 0.37226 0.37233 0.37847 0.40424 0.41019 Eigenvalues --- 0.42617 0.47751 0.48949 0.61548 0.70981 Eigenvalues --- 0.78386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-9.34480049D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.19488 0.68894 0.11619 Iteration 1 RMS(Cart)= 0.01479543 RMS(Int)= 0.00037914 Iteration 2 RMS(Cart)= 0.00039864 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80214 0.00089 0.00245 -0.00029 0.00217 2.80431 R2 2.85395 0.00025 -0.00091 0.00027 -0.00064 2.85331 R3 2.52331 0.00047 0.00122 -0.00118 0.00004 2.52336 R4 2.88193 0.00091 0.00229 -0.00011 0.00217 2.88410 R5 2.52547 -0.00391 -0.00481 -0.00030 -0.00511 2.52036 R6 2.85922 0.00109 0.00206 0.00011 0.00217 2.86138 R7 2.09171 0.00098 0.00126 0.00083 0.00210 2.09381 R8 2.72909 0.00015 0.00047 -0.00011 0.00036 2.72945 R9 2.53178 0.00356 0.00305 0.00240 0.00545 2.53723 R10 2.04008 0.00020 -0.00065 0.00065 0.00000 2.04008 R11 2.82030 0.00100 -0.00029 0.00063 0.00034 2.82064 R12 2.04476 0.00069 0.00135 0.00033 0.00168 2.04645 R13 2.08437 0.00071 0.00235 -0.00040 0.00195 2.08632 R14 3.55415 -0.00078 0.00060 -0.00108 -0.00048 3.55367 R15 2.04349 -0.00037 -0.00062 0.00007 -0.00055 2.04294 R16 2.04513 -0.00030 -0.00046 0.00009 -0.00036 2.04477 R17 2.04247 -0.00006 -0.00028 0.00005 -0.00023 2.04223 R18 2.04105 -0.00015 -0.00002 -0.00016 -0.00018 2.04087 R19 3.21879 0.00004 -0.00479 0.00147 -0.00331 3.21548 R20 2.74955 0.00048 0.00090 0.00005 0.00094 2.75049 A1 1.96027 0.00025 0.00090 0.00014 0.00106 1.96133 A2 2.18597 -0.00065 -0.00359 0.00045 -0.00314 2.18283 A3 2.13690 0.00040 0.00262 -0.00059 0.00203 2.13893 A4 1.96162 0.00011 -0.00084 0.00037 -0.00047 1.96116 A5 2.19236 -0.00026 0.00024 -0.00044 -0.00020 2.19215 A6 2.12919 0.00015 0.00059 0.00009 0.00068 2.12986 A7 1.89321 0.00045 0.00053 0.00044 0.00097 1.89419 A8 1.99890 -0.00005 -0.00214 0.00011 -0.00203 1.99687 A9 1.89746 -0.00084 -0.00128 -0.00126 -0.00254 1.89493 A10 2.00519 -0.00032 -0.00060 -0.00040 -0.00100 2.00420 A11 1.86462 0.00007 -0.00146 0.00091 -0.00055 1.86408 A12 1.79501 0.00063 0.00508 0.00015 0.00522 1.80023 A13 2.00758 -0.00063 -0.00085 -0.00030 -0.00115 2.00643 A14 2.07689 0.00026 0.00077 -0.00025 0.00052 2.07741 A15 2.19848 0.00037 0.00006 0.00053 0.00058 2.19907 A16 2.02664 -0.00022 0.00071 -0.00037 0.00034 2.02697 A17 2.18855 -0.00013 -0.00363 0.00115 -0.00247 2.18608 A18 2.06797 0.00035 0.00292 -0.00077 0.00214 2.07012 A19 1.92329 0.00044 0.00272 -0.00061 0.00211 1.92540 A20 1.97297 0.00007 0.00040 -0.00028 0.00013 1.97310 A21 1.81514 -0.00054 -0.00484 0.00143 -0.00340 1.81174 A22 1.98599 -0.00008 0.00247 0.00000 0.00247 1.98846 A23 1.82901 0.00002 0.00078 -0.00055 0.00023 1.82924 A24 1.92415 0.00004 -0.00230 0.00012 -0.00217 1.92198 A25 2.15451 0.00007 0.00183 -0.00034 0.00149 2.15600 A26 2.15087 0.00015 0.00224 -0.00035 0.00190 2.15277 A27 1.97777 -0.00022 -0.00412 0.00070 -0.00342 1.97436 A28 2.15114 0.00024 0.00254 -0.00043 0.00211 2.15325 A29 2.15496 0.00023 0.00166 -0.00011 0.00155 2.15651 A30 1.97698 -0.00047 -0.00424 0.00055 -0.00369 1.97329 A31 1.68973 0.00056 0.00046 0.00027 0.00074 1.69047 A32 1.87612 -0.00075 -0.01002 0.00252 -0.00751 1.86861 A33 1.93831 -0.00009 0.01122 -0.00507 0.00614 1.94445 A34 2.03435 0.00022 0.00223 -0.00026 0.00197 2.03632 D1 -0.01927 0.00006 -0.00623 0.00309 -0.00313 -0.02240 D2 3.11632 0.00014 -0.00797 0.00615 -0.00182 3.11450 D3 3.11228 -0.00007 -0.01163 0.00361 -0.00803 3.10425 D4 -0.03532 0.00001 -0.01338 0.00667 -0.00672 -0.04204 D5 -0.86120 -0.00003 0.00572 -0.00243 0.00329 -0.85791 D6 -3.10525 -0.00035 -0.00025 -0.00170 -0.00195 -3.10720 D7 1.09090 -0.00010 0.00534 -0.00261 0.00274 1.09364 D8 2.29011 0.00010 0.01103 -0.00294 0.00808 2.29819 D9 0.04606 -0.00022 0.00505 -0.00221 0.00284 0.04890 D10 -2.04097 0.00003 0.01064 -0.00311 0.00752 -2.03345 D11 -0.06870 0.00112 0.05937 0.00175 0.06112 -0.00758 D12 3.08999 0.00123 0.06230 0.00099 0.06329 -3.12991 D13 3.06188 0.00098 0.05342 0.00233 0.05574 3.11762 D14 -0.06262 0.00109 0.05635 0.00156 0.05791 -0.00470 D15 0.89342 0.00009 0.00307 -0.00177 0.00130 0.89472 D16 -3.12422 0.00000 0.00097 -0.00184 -0.00087 -3.12509 D17 -1.12807 0.00020 0.00519 -0.00241 0.00278 -1.12529 D18 -2.24241 0.00001 0.00474 -0.00470 0.00004 -2.24237 D19 0.02313 -0.00008 0.00264 -0.00477 -0.00213 0.02101 D20 2.01928 0.00013 0.00686 -0.00534 0.00152 2.02081 D21 3.13275 -0.00002 -0.00011 0.00057 0.00046 3.13321 D22 -0.00037 0.00014 0.00566 -0.00182 0.00385 0.00347 D23 -0.01539 0.00006 -0.00202 0.00390 0.00189 -0.01350 D24 3.13467 0.00023 0.00375 0.00151 0.00527 3.13994 D25 -0.93175 0.00031 0.00139 -0.00009 0.00130 -0.93044 D26 2.23137 0.00033 0.00255 0.00092 0.00346 2.23484 D27 3.08938 0.00025 0.00436 -0.00031 0.00405 3.09343 D28 -0.03068 0.00027 0.00551 0.00070 0.00621 -0.02448 D29 1.11092 -0.00040 -0.00061 -0.00085 -0.00146 1.10946 D30 -2.00914 -0.00038 0.00055 0.00015 0.00070 -2.00844 D31 0.99982 -0.00003 -0.00253 0.00208 -0.00044 0.99938 D32 -1.04004 -0.00017 -0.00172 0.00172 0.00000 -1.04004 D33 3.12550 -0.00015 -0.00289 0.00169 -0.00120 3.12430 D34 0.03471 0.00005 -0.00126 0.00080 -0.00045 0.03426 D35 -3.11431 0.00004 -0.00202 0.00240 0.00038 -3.11393 D36 -3.13015 0.00002 -0.00249 -0.00030 -0.00279 -3.13294 D37 0.00401 0.00002 -0.00326 0.00130 -0.00195 0.00206 D38 0.88467 -0.00028 -0.00162 -0.00004 -0.00166 0.88300 D39 3.12159 0.00012 0.00329 -0.00094 0.00235 3.12394 D40 -1.05844 0.00014 0.00238 -0.00115 0.00123 -1.05721 D41 -2.25004 -0.00027 -0.00088 -0.00154 -0.00242 -2.25245 D42 -0.01311 0.00013 0.00403 -0.00243 0.00159 -0.01152 D43 2.09005 0.00014 0.00312 -0.00265 0.00048 2.09052 D44 -1.07956 0.00004 -0.00353 0.00223 -0.00131 -1.08086 D45 0.92145 -0.00004 0.00604 -0.00247 0.00357 0.92502 D46 0.94001 0.00032 -0.00219 0.00192 -0.00028 0.93974 D47 2.94102 0.00024 0.00737 -0.00277 0.00460 2.94562 D48 3.08372 0.00025 -0.00002 0.00165 0.00163 3.08535 D49 -1.19846 0.00017 0.00954 -0.00304 0.00651 -1.19195 D50 0.05859 -0.00014 0.00263 -0.00234 0.00029 0.05887 D51 -1.89165 0.00045 0.01037 -0.00383 0.00654 -1.88511 Item Value Threshold Converged? Maximum Force 0.003912 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.108487 0.001800 NO RMS Displacement 0.014791 0.001200 NO Predicted change in Energy=-1.773113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.025542 0.076013 -0.065444 2 6 0 0.440762 0.292094 -0.139231 3 6 0 0.797755 1.669833 -0.690306 4 6 0 0.027583 2.714420 0.089701 5 6 0 -1.299155 2.515999 0.145284 6 6 0 -1.808208 1.282949 -0.524312 7 1 0 1.885787 1.861127 -0.775459 8 1 0 0.563725 3.544688 0.524059 9 1 0 -2.008997 3.170270 0.635997 10 1 0 -2.900674 1.146833 -0.441378 11 6 0 1.374493 -0.586544 0.228111 12 6 0 -1.615438 -1.051609 0.338942 13 1 0 -1.068393 -1.930346 0.649552 14 1 0 -2.686481 -1.185982 0.373213 15 1 0 2.436041 -0.396371 0.152781 16 1 0 1.145537 -1.567779 0.622547 17 16 0 -1.315685 1.477680 -2.328712 18 8 0 0.342029 1.750229 -2.058527 19 8 0 -1.544610 0.193718 -2.974864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483975 0.000000 3 C 2.501025 1.526202 0.000000 4 C 2.845054 2.467953 1.514179 0.000000 5 C 2.464306 2.837960 2.410651 1.342644 0.000000 6 C 1.509907 2.487558 2.639749 2.407540 1.492618 7 H 3.488064 2.225926 1.107998 2.220255 3.379420 8 H 3.860698 3.321813 2.246004 1.079565 2.161479 9 H 3.321690 3.858263 3.447934 2.157289 1.082934 10 H 2.191826 3.462234 3.743510 3.363637 2.187156 11 C 2.507055 1.333716 2.503468 3.567869 4.096465 12 C 1.335304 2.502428 3.780092 4.116383 3.586833 13 H 2.130383 2.799816 4.270716 4.805044 4.480796 14 H 2.131612 3.496706 4.628893 4.760216 3.959961 15 H 3.500475 2.130820 2.768388 3.934676 4.736417 16 H 2.808731 2.129822 3.510935 4.457687 4.783466 17 S 2.677917 3.047055 2.681031 3.030283 2.683102 18 O 2.940345 2.412384 1.444360 2.375589 2.852485 19 O 2.957704 3.462974 3.589540 4.268171 3.897250 6 7 8 9 10 6 C 0.000000 7 H 3.747394 0.000000 8 H 3.441019 2.504190 0.000000 9 H 2.224548 4.344583 2.602233 0.000000 10 H 1.104032 4.850983 4.322480 2.459699 0.000000 11 C 3.767058 2.694377 4.220427 5.072280 4.661530 12 C 2.496503 4.688763 5.090085 4.250575 2.663434 13 H 3.500078 5.013293 5.714504 5.186637 3.743851 14 H 2.769934 5.613373 5.741588 4.416443 2.480215 15 H 4.614349 2.502140 4.378968 5.719509 5.587041 16 H 4.262223 3.776213 5.146408 5.692132 4.987272 17 S 1.880521 3.578974 3.992869 3.483539 2.486701 18 O 2.682477 2.010410 3.152615 3.847636 3.673470 19 O 2.694645 4.402870 5.283610 4.702535 3.027522 11 12 13 14 15 11 C 0.000000 12 C 3.027913 0.000000 13 H 2.819771 1.080702 0.000000 14 H 4.107540 1.079983 1.802401 0.000000 15 H 1.081076 4.108342 3.857580 5.187707 0.000000 16 H 1.082046 2.823092 2.243584 3.859054 1.805070 17 S 4.246813 3.688297 4.532754 4.034176 4.872917 18 O 3.428585 4.174905 4.782219 4.868939 3.725943 19 O 4.403296 3.540786 4.227863 3.796980 5.096661 16 17 18 19 16 H 0.000000 17 S 4.903302 0.000000 18 O 4.340847 1.701558 0.000000 19 O 4.825052 1.455499 2.611859 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 -0.834659 -0.838238 -0.538862 2 6 0 -1.383426 0.166580 0.405267 3 6 0 -0.484920 1.393468 0.534589 4 6 0 -0.174647 1.911189 -0.854092 5 6 0 0.328626 0.997943 -1.699900 6 6 0 0.463569 -0.389222 -1.165605 7 1 0 -0.854925 2.159232 1.244772 8 1 0 -0.346778 2.953793 -1.075019 9 1 0 0.631131 1.191845 -2.721486 10 1 0 0.864125 -1.113536 -1.896229 11 6 0 -2.528400 0.054008 1.079923 12 6 0 -1.392401 -2.020704 -0.810404 13 1 0 -2.309493 -2.364357 -0.353500 14 1 0 -0.965862 -2.738849 -1.495017 15 1 0 -2.893330 0.805174 1.766436 16 1 0 -3.181954 -0.804950 1.003237 17 16 0 1.635826 -0.229334 0.296109 18 8 0 0.771383 0.984160 1.117979 19 8 0 1.593796 -1.492803 1.017468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3610679 1.1208446 0.9652667 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 352.8178228738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001700 0.002284 -0.001269 Ang= -0.36 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) = -0.323484069654E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000248323 0.000185993 0.000002670 2 6 0.000541421 -0.000528919 0.000179731 3 6 -0.000193269 0.000186779 -0.000418212 4 6 0.000040969 0.000264161 0.000155395 5 6 -0.000027045 -0.000056468 -0.000000087 6 6 0.000251436 -0.000054276 -0.000369109 7 1 0.000242429 0.000031134 0.000206881 8 1 -0.000054211 -0.000013768 -0.000034834 9 1 0.000014526 0.000120974 0.000035668 10 1 -0.000168580 -0.000089331 -0.000047382 11 6 -0.000376997 0.000277021 -0.000164785 12 6 0.000068856 -0.000005573 0.000088691 13 1 -0.000097721 -0.000054541 -0.000007514 14 1 0.000047989 -0.000093981 0.000048655 15 1 -0.000045667 -0.000087136 -0.000002984 16 1 0.000085605 0.000004750 -0.000049615 17 16 -0.000123303 0.000340551 0.000394174 18 8 0.000036594 -0.000177817 0.000074758 19 8 0.000005290 -0.000249553 -0.000092100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541421 RMS 0.000192505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000424072 RMS 0.000091426 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 8 7 10 9 11 12 14 13 16 15 17 18 19 20 DE= -1.80D-04 DEPred=-1.77D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 8.4090D-02 3.6857D-01 Trust test= 1.02D+00 RLast= 1.23D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.01004 0.01221 0.01430 0.01739 0.01912 Eigenvalues --- 0.02008 0.02054 0.02283 0.02910 0.04275 Eigenvalues --- 0.04440 0.04535 0.04846 0.05800 0.06378 Eigenvalues --- 0.06974 0.08130 0.10865 0.11213 0.12190 Eigenvalues --- 0.13017 0.14726 0.15985 0.16000 0.16007 Eigenvalues --- 0.16058 0.16141 0.18563 0.20107 0.20978 Eigenvalues --- 0.24705 0.25084 0.27859 0.31347 0.33571 Eigenvalues --- 0.33685 0.33791 0.33937 0.36984 0.37161 Eigenvalues --- 0.37225 0.37231 0.38263 0.40534 0.41047 Eigenvalues --- 0.42642 0.47742 0.49238 0.60502 0.71546 Eigenvalues --- 0.78715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-1.84651319D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16801 -0.04041 -0.16454 0.03694 Iteration 1 RMS(Cart)= 0.00280409 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80431 0.00016 0.00010 0.00018 0.00028 2.80459 R2 2.85331 0.00003 0.00000 0.00005 0.00006 2.85337 R3 2.52336 0.00016 -0.00020 0.00022 0.00002 2.52338 R4 2.88410 0.00024 0.00013 0.00044 0.00057 2.88467 R5 2.52036 -0.00042 -0.00032 -0.00025 -0.00057 2.51979 R6 2.86138 0.00019 0.00016 0.00024 0.00040 2.86179 R7 2.09381 0.00023 0.00025 0.00055 0.00080 2.09461 R8 2.72945 -0.00009 -0.00001 -0.00052 -0.00053 2.72891 R9 2.53723 0.00007 0.00071 -0.00070 0.00000 2.53723 R10 2.04008 -0.00005 0.00009 -0.00019 -0.00010 2.03998 R11 2.82064 0.00018 0.00012 0.00019 0.00031 2.82095 R12 2.04645 0.00008 0.00016 0.00005 0.00021 2.04666 R13 2.08632 0.00017 0.00008 0.00034 0.00042 2.08674 R14 3.55367 -0.00028 -0.00027 -0.00123 -0.00150 3.55217 R15 2.04294 -0.00006 -0.00003 -0.00008 -0.00010 2.04283 R16 2.04477 -0.00004 -0.00001 -0.00004 -0.00005 2.04472 R17 2.04223 -0.00001 -0.00001 0.00000 -0.00002 2.04221 R18 2.04087 -0.00003 -0.00004 -0.00011 -0.00014 2.04073 R19 3.21548 0.00003 -0.00001 0.00053 0.00052 3.21600 R20 2.75049 0.00026 0.00009 0.00070 0.00078 2.75128 A1 1.96133 0.00002 0.00009 -0.00005 0.00004 1.96137 A2 2.18283 -0.00014 -0.00014 -0.00026 -0.00040 2.18243 A3 2.13893 0.00012 0.00005 0.00030 0.00035 2.13928 A4 1.96116 -0.00007 0.00002 -0.00027 -0.00026 1.96090 A5 2.19215 -0.00003 -0.00007 -0.00013 -0.00020 2.19195 A6 2.12986 0.00010 0.00006 0.00041 0.00046 2.13033 A7 1.89419 0.00009 0.00009 0.00079 0.00088 1.89507 A8 1.99687 -0.00006 -0.00011 -0.00053 -0.00064 1.99623 A9 1.89493 -0.00009 -0.00031 -0.00091 -0.00122 1.89371 A10 2.00420 -0.00005 -0.00011 -0.00068 -0.00079 2.00341 A11 1.86408 -0.00001 0.00010 0.00038 0.00048 1.86456 A12 1.80023 0.00012 0.00035 0.00094 0.00130 1.80152 A13 2.00643 -0.00007 -0.00012 0.00000 -0.00012 2.00631 A14 2.07741 0.00007 0.00000 0.00022 0.00022 2.07763 A15 2.19907 0.00001 0.00012 -0.00023 -0.00011 2.19896 A16 2.02697 0.00004 -0.00003 -0.00004 -0.00007 2.02690 A17 2.18608 -0.00012 0.00001 -0.00040 -0.00040 2.18568 A18 2.07012 0.00008 0.00003 0.00044 0.00047 2.07059 A19 1.92540 0.00005 0.00001 -0.00027 -0.00027 1.92514 A20 1.97310 -0.00004 -0.00003 -0.00044 -0.00047 1.97264 A21 1.81174 0.00001 0.00000 0.00097 0.00097 1.81270 A22 1.98846 0.00003 0.00015 0.00019 0.00034 1.98880 A23 1.82924 -0.00003 -0.00002 -0.00028 -0.00030 1.82895 A24 1.92198 -0.00001 -0.00013 -0.00008 -0.00021 1.92177 A25 2.15600 0.00004 0.00006 0.00016 0.00022 2.15622 A26 2.15277 0.00006 0.00008 0.00023 0.00032 2.15309 A27 1.97436 -0.00010 -0.00014 -0.00041 -0.00055 1.97381 A28 2.15325 0.00007 0.00008 0.00027 0.00035 2.15360 A29 2.15651 0.00008 0.00009 0.00037 0.00045 2.15696 A30 1.97329 -0.00015 -0.00016 -0.00064 -0.00080 1.97249 A31 1.69047 0.00006 0.00009 0.00021 0.00030 1.69076 A32 1.86861 -0.00005 -0.00017 0.00069 0.00052 1.86912 A33 1.94445 -0.00006 -0.00029 -0.00169 -0.00198 1.94247 A34 2.03632 0.00001 0.00010 -0.00044 -0.00034 2.03598 D1 -0.02240 0.00007 0.00023 0.00315 0.00338 -0.01902 D2 3.11450 0.00008 0.00071 0.00456 0.00527 3.11977 D3 3.10425 0.00005 -0.00001 0.00281 0.00280 3.10705 D4 -0.04204 0.00006 0.00048 0.00421 0.00469 -0.03735 D5 -0.85791 -0.00002 -0.00017 -0.00225 -0.00242 -0.86033 D6 -3.10720 -0.00007 -0.00036 -0.00192 -0.00227 -3.10947 D7 1.09364 -0.00004 -0.00019 -0.00220 -0.00238 1.09125 D8 2.29819 0.00000 0.00006 -0.00191 -0.00185 2.29634 D9 0.04890 -0.00004 -0.00012 -0.00158 -0.00170 0.04720 D10 -2.03345 -0.00001 0.00004 -0.00186 -0.00181 -2.03526 D11 -0.00758 -0.00001 0.00005 0.00014 0.00018 -0.00740 D12 -3.12991 0.00000 -0.00024 0.00034 0.00010 -3.12980 D13 3.11762 -0.00003 -0.00021 -0.00024 -0.00046 3.11716 D14 -0.00470 -0.00002 -0.00050 -0.00004 -0.00053 -0.00524 D15 0.89472 -0.00005 -0.00012 -0.00232 -0.00244 0.89227 D16 -3.12509 -0.00008 -0.00029 -0.00299 -0.00328 -3.12837 D17 -1.12529 -0.00003 -0.00012 -0.00272 -0.00283 -1.12812 D18 -2.24237 -0.00005 -0.00059 -0.00367 -0.00426 -2.24663 D19 0.02101 -0.00009 -0.00075 -0.00434 -0.00509 0.01592 D20 2.02081 -0.00004 -0.00058 -0.00407 -0.00465 2.01616 D21 3.13321 -0.00004 -0.00002 -0.00101 -0.00104 3.13218 D22 0.00347 0.00003 -0.00022 0.00034 0.00012 0.00359 D23 -0.01350 -0.00003 0.00051 0.00052 0.00103 -0.01248 D24 3.13994 0.00004 0.00031 0.00188 0.00218 -3.14106 D25 -0.93044 0.00002 0.00004 0.00020 0.00024 -0.93020 D26 2.23484 0.00003 0.00028 0.00052 0.00080 2.23564 D27 3.09343 0.00007 0.00021 0.00078 0.00099 3.09441 D28 -0.02448 0.00007 0.00044 0.00110 0.00155 -0.02293 D29 1.10946 -0.00004 -0.00023 -0.00026 -0.00049 1.10898 D30 -2.00844 -0.00004 0.00001 0.00007 0.00007 -2.00837 D31 0.99938 0.00006 0.00022 0.00143 0.00165 1.00103 D32 -1.04004 0.00001 0.00022 0.00076 0.00099 -1.03905 D33 3.12430 0.00001 0.00013 0.00089 0.00102 3.12532 D34 0.03426 0.00001 0.00007 0.00044 0.00050 0.03476 D35 -3.11393 0.00001 0.00031 0.00087 0.00118 -3.11275 D36 -3.13294 0.00000 -0.00019 0.00009 -0.00010 -3.13303 D37 0.00206 0.00001 0.00005 0.00053 0.00058 0.00264 D38 0.88300 0.00000 -0.00006 0.00029 0.00023 0.88323 D39 3.12394 0.00000 0.00003 -0.00038 -0.00036 3.12358 D40 -1.05721 -0.00001 -0.00006 -0.00056 -0.00062 -1.05783 D41 -2.25245 -0.00001 -0.00028 -0.00011 -0.00039 -2.25285 D42 -0.01152 0.00000 -0.00019 -0.00079 -0.00098 -0.01250 D43 2.09052 -0.00002 -0.00028 -0.00097 -0.00124 2.08928 D44 -1.08086 -0.00001 0.00022 0.00073 0.00094 -1.07992 D45 0.92502 -0.00006 -0.00011 -0.00083 -0.00094 0.92408 D46 0.93974 0.00003 0.00022 0.00071 0.00093 0.94067 D47 2.94562 -0.00002 -0.00011 -0.00084 -0.00095 2.94466 D48 3.08535 0.00004 0.00032 0.00072 0.00104 3.08640 D49 -1.19195 -0.00001 -0.00001 -0.00083 -0.00084 -1.19279 D50 0.05887 -0.00005 -0.00028 -0.00090 -0.00118 0.05770 D51 -1.88511 0.00000 -0.00004 -0.00129 -0.00133 -1.88645 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.012442 0.001800 NO RMS Displacement 0.002804 0.001200 NO Predicted change in Energy=-2.867174D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.025674 0.076545 -0.064227 2 6 0 0.440820 0.292026 -0.139004 3 6 0 0.797705 1.670662 -0.688739 4 6 0 0.026345 2.715303 0.090437 5 6 0 -1.300405 2.516515 0.144425 6 6 0 -1.808189 1.282790 -0.525259 7 1 0 1.886276 1.862440 -0.771388 8 1 0 0.561543 3.546011 0.524982 9 1 0 -2.010890 3.171473 0.633532 10 1 0 -2.900863 1.145796 -0.443568 11 6 0 1.374049 -0.588291 0.224477 12 6 0 -1.615309 -1.050509 0.342161 13 1 0 -1.068388 -1.928895 0.653954 14 1 0 -2.686189 -1.185333 0.377336 15 1 0 2.435656 -0.399278 0.147852 16 1 0 1.145093 -1.570679 0.615963 17 16 0 -1.314307 1.477666 -2.328447 18 8 0 0.343577 1.749920 -2.057260 19 8 0 -1.540318 0.193056 -2.975270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484126 0.000000 3 C 2.501187 1.526504 0.000000 4 C 2.844944 2.469151 1.514393 0.000000 5 C 2.464237 2.839111 2.410746 1.342646 0.000000 6 C 1.509936 2.487740 2.639669 2.407631 1.492782 7 H 3.488402 2.226084 1.108421 2.220239 3.379565 8 H 3.860520 3.323231 2.246291 1.079510 2.161374 9 H 3.322062 3.859911 3.448049 2.157167 1.083044 10 H 2.191696 3.462446 3.743661 3.364084 2.187709 11 C 2.506796 1.333414 2.503799 3.570436 4.098651 12 C 1.335317 2.502316 3.780233 4.115791 3.586353 13 H 2.130586 2.799818 4.271058 4.804640 4.480527 14 H 2.131813 3.496768 4.629335 4.759739 3.959587 15 H 3.500313 2.130624 2.769011 3.938108 4.739200 16 H 2.808600 2.129706 3.511299 4.460652 4.786227 17 S 2.678272 3.046289 2.680762 3.029867 2.682256 18 O 2.940615 2.411352 1.444079 2.375964 2.852677 19 O 2.958481 3.461085 3.588578 4.267871 3.897245 6 7 8 9 10 6 C 0.000000 7 H 3.747752 0.000000 8 H 3.441047 2.503977 0.000000 9 H 2.225086 4.344568 2.601821 0.000000 10 H 1.104254 4.851571 4.322889 2.460805 0.000000 11 C 3.766921 2.694477 4.224088 5.075527 4.661353 12 C 2.496779 4.688961 5.089214 4.250472 2.663414 13 H 3.500395 5.013567 5.713834 5.186760 3.743827 14 H 2.770775 5.613904 5.740660 4.416269 2.480752 15 H 4.614397 2.502437 4.384043 5.723454 5.587080 16 H 4.262224 3.776295 5.150662 5.696363 4.987144 17 S 1.879730 3.579974 3.992358 3.482461 2.485974 18 O 2.682412 2.011479 3.153003 3.847687 3.673603 19 O 2.694779 4.402894 5.283170 4.702750 3.027923 11 12 13 14 15 11 C 0.000000 12 C 3.027170 0.000000 13 H 2.819072 1.080694 0.000000 14 H 4.106746 1.079907 1.801854 0.000000 15 H 1.081021 4.107576 3.856708 5.186891 0.000000 16 H 1.082020 2.822298 2.242602 3.857999 1.804678 17 S 4.244156 3.689772 4.534296 4.036693 4.870031 18 O 3.425701 4.175746 4.783096 4.870570 3.722683 19 O 4.398002 3.543646 4.230444 3.801704 5.090493 16 17 18 19 16 H 0.000000 17 S 4.900062 0.000000 18 O 4.337618 1.701836 0.000000 19 O 4.818626 1.455913 2.610675 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 -0.837900 -0.834569 -0.540808 2 6 0 -1.382636 0.170948 0.405145 3 6 0 -0.480144 1.395316 0.534161 4 6 0 -0.166823 1.912256 -0.854359 5 6 0 0.334081 0.997314 -1.699743 6 6 0 0.463106 -0.390591 -1.165448 7 1 0 -0.849179 2.162942 1.243498 8 1 0 -0.334624 2.955498 -1.075336 9 1 0 0.639078 1.190867 -2.720771 10 1 0 0.861573 -1.116789 -1.895678 11 6 0 -2.525760 0.059757 1.082565 12 6 0 -1.401263 -2.013851 -0.814648 13 1 0 -2.320219 -2.354131 -0.358986 14 1 0 -0.978323 -2.733116 -1.500197 15 1 0 -2.887581 0.810591 1.770998 16 1 0 -3.180858 -0.798141 1.007564 17 16 0 1.634514 -0.235075 0.296401 18 8 0 0.773571 0.980915 1.118829 19 8 0 1.586671 -1.497914 1.019334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3603628 1.1208343 0.9659774 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 352.8194053849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000298 0.000153 0.001793 Ang= -0.21 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) = -0.323530366725E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168051 0.000113763 -0.000051287 2 6 0.000189170 -0.000142555 0.000087489 3 6 -0.000031392 0.000081655 -0.000155790 4 6 0.000015917 0.000103463 0.000021793 5 6 -0.000051156 -0.000039193 -0.000006239 6 6 0.000140023 -0.000041186 -0.000157702 7 1 0.000015070 -0.000000428 0.000117933 8 1 -0.000021421 -0.000017091 -0.000026338 9 1 0.000020150 0.000031854 0.000027100 10 1 -0.000090351 -0.000038618 -0.000017787 11 6 -0.000100960 0.000054776 -0.000120060 12 6 0.000046482 0.000021644 0.000089768 13 1 -0.000050081 -0.000032536 -0.000000839 14 1 0.000005103 -0.000050690 0.000029840 15 1 0.000000002 -0.000048820 0.000009276 16 1 0.000053821 -0.000006068 -0.000007147 17 16 -0.000061303 -0.000021318 0.000077533 18 8 0.000097576 -0.000013167 0.000030797 19 8 -0.000008600 0.000044515 0.000051659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189170 RMS 0.000073197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000121608 RMS 0.000037271 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 8 7 10 9 11 12 14 13 16 15 17 18 19 20 21 DE= -4.63D-06 DEPred=-2.87D-06 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 1.4142D-01 4.5949D-02 Trust test= 1.61D+00 RLast= 1.53D-02 DXMaxT set to 8.41D-02 ITU= 1 1 -1 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00629 0.01010 0.01445 0.01742 0.01892 Eigenvalues --- 0.01977 0.02027 0.02248 0.02878 0.04270 Eigenvalues --- 0.04462 0.04623 0.04842 0.05671 0.06390 Eigenvalues --- 0.07157 0.08197 0.10855 0.11112 0.12186 Eigenvalues --- 0.13081 0.14466 0.15886 0.16000 0.16007 Eigenvalues --- 0.16022 0.16150 0.18604 0.19489 0.20965 Eigenvalues --- 0.24362 0.25170 0.28086 0.31084 0.33600 Eigenvalues --- 0.33723 0.33806 0.34329 0.36998 0.37157 Eigenvalues --- 0.37228 0.37240 0.37852 0.40578 0.41738 Eigenvalues --- 0.42661 0.47605 0.50395 0.62604 0.73529 Eigenvalues --- 0.81038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-6.19317389D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.98377 -0.90888 -0.00589 -0.03543 -0.03357 Iteration 1 RMS(Cart)= 0.00495352 RMS(Int)= 0.00000600 Iteration 2 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80459 0.00012 0.00018 0.00023 0.00041 2.80500 R2 2.85337 -0.00002 0.00010 -0.00007 0.00003 2.85339 R3 2.52338 0.00009 -0.00007 0.00001 -0.00006 2.52332 R4 2.88467 0.00009 0.00047 0.00010 0.00057 2.88525 R5 2.51979 -0.00007 -0.00044 0.00005 -0.00039 2.51940 R6 2.86179 0.00004 0.00033 0.00002 0.00035 2.86214 R7 2.09461 0.00001 0.00079 -0.00032 0.00047 2.09508 R8 2.72891 -0.00004 -0.00054 -0.00021 -0.00075 2.72817 R9 2.53723 0.00003 0.00003 0.00012 0.00016 2.53739 R10 2.03998 -0.00003 -0.00004 -0.00008 -0.00012 2.03986 R11 2.82095 0.00004 0.00035 -0.00003 0.00032 2.82127 R12 2.04666 0.00002 0.00018 -0.00003 0.00015 2.04681 R13 2.08674 0.00009 0.00030 0.00022 0.00052 2.08726 R14 3.55217 -0.00012 -0.00152 -0.00020 -0.00172 3.55046 R15 2.04283 -0.00001 -0.00008 0.00004 -0.00004 2.04279 R16 2.04472 -0.00001 -0.00003 0.00001 -0.00002 2.04471 R17 2.04221 0.00000 0.00000 0.00001 0.00001 2.04223 R18 2.04073 0.00000 -0.00015 0.00005 -0.00010 2.04063 R19 3.21600 0.00007 0.00077 0.00050 0.00126 3.21727 R20 2.75128 -0.00006 0.00073 -0.00063 0.00010 2.75138 A1 1.96137 0.00001 0.00002 0.00000 0.00001 1.96138 A2 2.18243 -0.00006 -0.00024 -0.00011 -0.00035 2.18208 A3 2.13928 0.00005 0.00022 0.00012 0.00034 2.13962 A4 1.96090 -0.00004 -0.00020 -0.00004 -0.00025 1.96066 A5 2.19195 0.00002 -0.00023 0.00015 -0.00008 2.19187 A6 2.13033 0.00002 0.00044 -0.00011 0.00033 2.13066 A7 1.89507 0.00003 0.00089 0.00036 0.00124 1.89631 A8 1.99623 -0.00003 -0.00055 -0.00029 -0.00083 1.99540 A9 1.89371 -0.00002 -0.00124 -0.00003 -0.00127 1.89244 A10 2.00341 -0.00002 -0.00078 -0.00027 -0.00106 2.00235 A11 1.86456 -0.00001 0.00058 -0.00012 0.00046 1.86501 A12 1.80152 0.00004 0.00111 0.00037 0.00148 1.80300 A13 2.00631 -0.00001 -0.00010 0.00011 0.00001 2.00632 A14 2.07763 0.00001 0.00017 -0.00015 0.00002 2.07765 A15 2.19896 0.00000 -0.00008 0.00005 -0.00004 2.19892 A16 2.02690 0.00002 -0.00011 -0.00012 -0.00024 2.02667 A17 2.18568 -0.00005 -0.00020 -0.00004 -0.00024 2.18544 A18 2.07059 0.00003 0.00032 0.00016 0.00048 2.07106 A19 1.92514 0.00001 -0.00037 -0.00035 -0.00073 1.92441 A20 1.97264 -0.00002 -0.00049 -0.00014 -0.00063 1.97201 A21 1.81270 0.00002 0.00119 0.00046 0.00166 1.81436 A22 1.98880 0.00001 0.00025 -0.00010 0.00016 1.98895 A23 1.82895 -0.00002 -0.00037 -0.00005 -0.00042 1.82853 A24 1.92177 0.00001 -0.00012 0.00025 0.00014 1.92191 A25 2.15622 0.00003 0.00013 0.00016 0.00029 2.15652 A26 2.15309 0.00004 0.00021 0.00022 0.00043 2.15352 A27 1.97381 -0.00007 -0.00035 -0.00038 -0.00073 1.97308 A28 2.15360 0.00004 0.00023 0.00018 0.00041 2.15400 A29 2.15696 0.00004 0.00038 0.00018 0.00056 2.15752 A30 1.97249 -0.00008 -0.00061 -0.00036 -0.00096 1.97153 A31 1.69076 0.00004 0.00029 0.00028 0.00056 1.69133 A32 1.86912 -0.00005 0.00102 -0.00008 0.00094 1.87006 A33 1.94247 0.00001 -0.00264 0.00028 -0.00237 1.94010 A34 2.03598 -0.00002 -0.00043 -0.00047 -0.00090 2.03508 D1 -0.01902 0.00005 0.00372 0.00210 0.00582 -0.01320 D2 3.11977 0.00005 0.00583 0.00314 0.00897 3.12874 D3 3.10705 0.00005 0.00336 0.00309 0.00646 3.11351 D4 -0.03735 0.00005 0.00548 0.00413 0.00960 -0.02774 D5 -0.86033 -0.00002 -0.00270 -0.00165 -0.00436 -0.86469 D6 -3.10947 -0.00003 -0.00233 -0.00111 -0.00344 -3.11291 D7 1.09125 -0.00003 -0.00268 -0.00163 -0.00431 1.08694 D8 2.29634 -0.00002 -0.00235 -0.00261 -0.00496 2.29138 D9 0.04720 -0.00003 -0.00198 -0.00207 -0.00405 0.04315 D10 -2.03526 -0.00003 -0.00233 -0.00259 -0.00492 -2.04018 D11 -0.00740 -0.00001 0.00002 -0.00031 -0.00029 -0.00770 D12 -3.12980 -0.00001 -0.00007 -0.00040 -0.00047 -3.13027 D13 3.11716 -0.00001 -0.00038 0.00077 0.00040 3.11756 D14 -0.00524 -0.00001 -0.00047 0.00069 0.00022 -0.00502 D15 0.89227 -0.00004 -0.00263 -0.00157 -0.00421 0.88806 D16 -3.12837 -0.00006 -0.00338 -0.00187 -0.00525 -3.13362 D17 -1.12812 -0.00003 -0.00313 -0.00160 -0.00473 -1.13285 D18 -2.24663 -0.00004 -0.00466 -0.00257 -0.00723 -2.25386 D19 0.01592 -0.00006 -0.00540 -0.00287 -0.00827 0.00764 D20 2.01616 -0.00004 -0.00515 -0.00260 -0.00775 2.00841 D21 3.13218 -0.00001 -0.00093 -0.00052 -0.00145 3.13073 D22 0.00359 0.00001 -0.00009 -0.00089 -0.00098 0.00261 D23 -0.01248 -0.00001 0.00138 0.00061 0.00199 -0.01049 D24 -3.14106 0.00001 0.00221 0.00024 0.00245 -3.13861 D25 -0.93020 0.00001 0.00020 0.00031 0.00051 -0.92969 D26 2.23564 0.00001 0.00079 0.00008 0.00087 2.23651 D27 3.09441 0.00004 0.00081 0.00062 0.00143 3.09584 D28 -0.02293 0.00003 0.00140 0.00039 0.00179 -0.02114 D29 1.10898 0.00000 -0.00050 0.00040 -0.00010 1.10887 D30 -2.00837 0.00000 0.00009 0.00017 0.00026 -2.00811 D31 1.00103 0.00003 0.00185 -0.00018 0.00167 1.00270 D32 -1.03905 0.00000 0.00114 -0.00052 0.00062 -1.03843 D33 3.12532 0.00001 0.00121 -0.00033 0.00088 3.12620 D34 0.03476 0.00000 0.00059 0.00005 0.00064 0.03541 D35 -3.11275 0.00000 0.00139 -0.00048 0.00092 -3.11183 D36 -3.13303 0.00001 -0.00004 0.00030 0.00026 -3.13277 D37 0.00264 0.00000 0.00076 -0.00023 0.00053 0.00317 D38 0.88323 0.00001 0.00026 0.00043 0.00068 0.88392 D39 3.12358 0.00000 -0.00052 -0.00015 -0.00067 3.12291 D40 -1.05783 0.00000 -0.00077 0.00007 -0.00070 -1.05853 D41 -2.25285 0.00001 -0.00049 0.00092 0.00043 -2.25242 D42 -0.01250 0.00000 -0.00127 0.00034 -0.00093 -0.01343 D43 2.08928 0.00000 -0.00151 0.00056 -0.00095 2.08833 D44 -1.07992 -0.00001 0.00118 -0.00001 0.00118 -1.07874 D45 0.92408 0.00000 -0.00128 0.00037 -0.00090 0.92317 D46 0.94067 0.00001 0.00112 -0.00024 0.00088 0.94155 D47 2.94466 0.00001 -0.00135 0.00015 -0.00120 2.94347 D48 3.08640 0.00000 0.00113 -0.00024 0.00089 3.08729 D49 -1.19279 0.00001 -0.00133 0.00014 -0.00119 -1.19398 D50 0.05770 -0.00001 -0.00140 0.00052 -0.00088 0.05681 D51 -1.88645 0.00003 -0.00192 0.00040 -0.00152 -1.88797 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.020289 0.001800 NO RMS Displacement 0.004954 0.001200 NO Predicted change in Energy=-2.547560D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.025968 0.077173 -0.062773 2 6 0 0.440794 0.291789 -0.139075 3 6 0 0.797639 1.671811 -0.686194 4 6 0 0.024103 2.716088 0.091672 5 6 0 -1.302748 2.516685 0.142898 6 6 0 -1.808231 1.282189 -0.527481 7 1 0 1.886626 1.864383 -0.764743 8 1 0 0.557932 3.547097 0.527165 9 1 0 -2.014482 3.171858 0.630074 10 1 0 -2.901170 1.143960 -0.447708 11 6 0 1.373675 -0.591268 0.217843 12 6 0 -1.615449 -1.048164 0.348463 13 1 0 -1.068799 -1.925635 0.663309 14 1 0 -2.686193 -1.183168 0.385385 15 1 0 2.435363 -0.403644 0.139247 16 1 0 1.144920 -1.575318 0.605226 17 16 0 -1.311394 1.477803 -2.328831 18 8 0 0.346734 1.750504 -2.055396 19 8 0 -1.532820 0.193077 -2.977125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484342 0.000000 3 C 2.501413 1.526806 0.000000 4 C 2.844359 2.470648 1.514579 0.000000 5 C 2.463763 2.840706 2.410981 1.342728 0.000000 6 C 1.509951 2.487944 2.639613 2.407669 1.492951 7 H 3.488565 2.225970 1.108669 2.219873 3.379558 8 H 3.859682 3.324850 2.246419 1.079446 2.161375 9 H 3.321788 3.861964 3.448293 2.157182 1.083124 10 H 2.191482 3.462682 3.743887 3.364482 2.188182 11 C 2.506760 1.333209 2.504121 3.574334 4.102222 12 C 1.335285 2.502259 3.780446 4.113838 3.584436 13 H 2.130791 2.799939 4.271576 4.802791 4.478813 14 H 2.132054 3.496942 4.629932 4.757749 3.957478 15 H 3.500401 2.130586 2.769658 3.943243 4.743607 16 H 2.808862 2.129757 3.511725 4.464990 4.790544 17 S 2.679226 3.044967 2.680283 3.029148 2.681193 18 O 2.941920 2.410183 1.443684 2.376204 2.853124 19 O 2.960368 3.458240 3.586929 4.266979 3.897003 6 7 8 9 10 6 C 0.000000 7 H 3.747961 0.000000 8 H 3.441049 2.503194 0.000000 9 H 2.225607 4.344381 2.601674 0.000000 10 H 1.104529 4.852062 4.323289 2.461747 0.000000 11 C 3.766945 2.694219 4.229324 5.080419 4.661359 12 C 2.496995 4.688996 5.086447 4.248190 2.663151 13 H 3.500697 5.013792 5.711006 5.184579 3.743576 14 H 2.771665 5.614360 5.737583 4.413312 2.481085 15 H 4.614613 2.502451 4.391308 5.729419 5.587323 16 H 4.262567 3.776041 5.156528 5.702466 4.987383 17 S 1.878822 3.580942 3.991626 3.481275 2.485450 18 O 2.682856 2.012466 3.153090 3.848030 3.674430 19 O 2.694953 4.402330 5.282116 4.702873 3.028945 11 12 13 14 15 11 C 0.000000 12 C 3.026661 0.000000 13 H 2.818626 1.080699 0.000000 14 H 4.106208 1.079853 1.801240 0.000000 15 H 1.081000 4.107098 3.856196 5.186384 0.000000 16 H 1.082012 2.821960 2.242019 3.857401 1.804217 17 S 4.239835 3.693354 4.538187 4.042005 4.865125 18 O 3.421421 4.178665 4.786344 4.874678 3.717417 19 O 4.389844 3.550640 4.237572 3.811928 5.080780 16 17 18 19 16 H 0.000000 17 S 4.895275 0.000000 18 O 4.333256 1.702505 0.000000 19 O 4.809444 1.455965 2.609193 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 -0.843622 -0.829427 -0.542350 2 6 0 -1.380880 0.178430 0.405726 3 6 0 -0.471983 1.398709 0.532060 4 6 0 -0.154749 1.912252 -0.857035 5 6 0 0.341623 0.993432 -1.701015 6 6 0 0.461556 -0.394754 -1.164864 7 1 0 -0.838535 2.169978 1.239117 8 1 0 -0.316194 2.956157 -1.079301 9 1 0 0.649123 1.184464 -2.721853 10 1 0 0.855901 -1.124681 -1.894030 11 6 0 -2.520552 0.070663 1.089087 12 6 0 -1.417192 -2.002912 -0.819724 13 1 0 -2.339513 -2.336565 -0.365950 14 1 0 -1.000634 -2.724396 -1.506764 15 1 0 -2.876508 0.822172 1.779804 16 1 0 -3.178898 -0.785056 1.017848 17 16 0 1.632644 -0.244161 0.296590 18 8 0 0.778294 0.977786 1.118451 19 8 0 1.576425 -1.504517 1.023346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3593278 1.1203935 0.9671391 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 352.8170966090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000133 -0.000086 0.002958 Ang= 0.34 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) = -0.323561244492E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006920 0.000072667 -0.000075419 2 6 -0.000119804 0.000125956 -0.000035431 3 6 0.000107795 -0.000027065 0.000135525 4 6 -0.000127794 -0.000057657 -0.000060270 5 6 0.000061114 -0.000003261 -0.000007740 6 6 0.000014082 -0.000024219 0.000079516 7 1 -0.000112716 -0.000017009 0.000012009 8 1 -0.000002523 -0.000005307 -0.000017160 9 1 0.000030292 -0.000040636 0.000014247 10 1 0.000006329 0.000013555 -0.000026786 11 6 0.000086356 -0.000079459 -0.000036465 12 6 0.000001055 -0.000017634 0.000091329 13 1 0.000000886 -0.000003403 0.000000299 14 1 -0.000025788 0.000001492 0.000003356 15 1 0.000023193 -0.000002054 0.000007419 16 1 0.000007249 -0.000009152 0.000008690 17 16 0.000115566 -0.000100229 -0.000132111 18 8 0.000021514 0.000117031 -0.000029575 19 8 -0.000079883 0.000056384 0.000068568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135525 RMS 0.000062125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000136329 RMS 0.000034239 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 8 7 10 9 11 12 14 13 16 15 17 18 19 20 21 22 DE= -3.09D-06 DEPred=-2.55D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 1.4142D-01 7.8132D-02 Trust test= 1.21D+00 RLast= 2.60D-02 DXMaxT set to 8.41D-02 ITU= 1 1 1 -1 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00438 0.01019 0.01435 0.01744 0.01887 Eigenvalues --- 0.01973 0.02028 0.02239 0.02868 0.04273 Eigenvalues --- 0.04460 0.04659 0.04913 0.05814 0.06394 Eigenvalues --- 0.07330 0.08336 0.10844 0.11085 0.12201 Eigenvalues --- 0.13135 0.14765 0.15972 0.16001 0.16007 Eigenvalues --- 0.16087 0.16206 0.18676 0.19904 0.20986 Eigenvalues --- 0.24526 0.25304 0.28386 0.31472 0.33587 Eigenvalues --- 0.33719 0.33812 0.34721 0.36998 0.37165 Eigenvalues --- 0.37229 0.37255 0.37969 0.40578 0.41589 Eigenvalues --- 0.42670 0.47622 0.51368 0.64111 0.73506 Eigenvalues --- 0.81552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.64187450D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.69881 -1.13112 0.34106 0.01668 0.07457 Iteration 1 RMS(Cart)= 0.00313391 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80500 0.00001 0.00017 -0.00007 0.00010 2.80510 R2 2.85339 -0.00005 -0.00002 -0.00011 -0.00013 2.85326 R3 2.52332 0.00006 0.00006 -0.00001 0.00005 2.52338 R4 2.88525 -0.00005 0.00014 -0.00006 0.00008 2.88533 R5 2.51940 0.00014 0.00004 0.00002 0.00006 2.51947 R6 2.86214 -0.00006 0.00004 -0.00002 0.00002 2.86215 R7 2.09508 -0.00011 -0.00011 -0.00006 -0.00017 2.09491 R8 2.72817 0.00004 -0.00028 0.00027 -0.00001 2.72816 R9 2.53739 -0.00012 -0.00016 0.00005 -0.00011 2.53728 R10 2.03986 -0.00001 -0.00010 0.00006 -0.00004 2.03982 R11 2.82127 -0.00006 0.00003 -0.00003 0.00000 2.82127 R12 2.04681 -0.00004 -0.00003 -0.00002 -0.00005 2.04676 R13 2.08726 -0.00001 0.00020 -0.00006 0.00014 2.08740 R14 3.55046 0.00005 -0.00044 0.00023 -0.00020 3.55025 R15 2.04279 0.00002 0.00002 0.00002 0.00004 2.04283 R16 2.04471 0.00001 0.00000 0.00000 0.00000 2.04471 R17 2.04223 0.00000 0.00001 -0.00001 0.00000 2.04222 R18 2.04063 0.00003 0.00001 0.00002 0.00003 2.04065 R19 3.21727 0.00001 0.00056 0.00007 0.00063 3.21789 R20 2.75138 -0.00007 -0.00029 0.00031 0.00003 2.75140 A1 1.96138 -0.00001 -0.00003 -0.00003 -0.00007 1.96131 A2 2.18208 0.00001 -0.00008 0.00001 -0.00007 2.18201 A3 2.13962 0.00000 0.00012 0.00003 0.00015 2.13977 A4 1.96066 0.00000 -0.00009 0.00017 0.00008 1.96073 A5 2.19187 0.00004 0.00007 -0.00002 0.00005 2.19192 A6 2.13066 -0.00004 0.00002 -0.00015 -0.00013 2.13053 A7 1.89631 -0.00002 0.00045 0.00025 0.00069 1.89700 A8 1.99540 0.00001 -0.00030 0.00005 -0.00025 1.99515 A9 1.89244 0.00002 -0.00023 -0.00024 -0.00047 1.89197 A10 2.00235 0.00002 -0.00036 0.00002 -0.00033 2.00202 A11 1.86501 0.00000 0.00003 -0.00019 -0.00016 1.86485 A12 1.80300 -0.00002 0.00041 0.00006 0.00047 1.80347 A13 2.00632 0.00003 0.00010 0.00006 0.00016 2.00648 A14 2.07765 -0.00002 -0.00006 -0.00005 -0.00012 2.07753 A15 2.19892 -0.00001 -0.00003 -0.00002 -0.00005 2.19887 A16 2.02667 0.00001 -0.00011 0.00000 -0.00011 2.02655 A17 2.18544 -0.00001 -0.00007 0.00000 -0.00007 2.18537 A18 2.07106 -0.00001 0.00018 0.00000 0.00018 2.07124 A19 1.92441 -0.00002 -0.00035 -0.00018 -0.00053 1.92388 A20 1.97201 0.00001 -0.00021 0.00017 -0.00004 1.97197 A21 1.81436 0.00001 0.00064 -0.00001 0.00063 1.81499 A22 1.98895 -0.00001 -0.00006 0.00004 -0.00002 1.98894 A23 1.82853 0.00000 -0.00013 0.00015 0.00003 1.82856 A24 1.92191 -0.00001 0.00020 -0.00019 0.00001 1.92192 A25 2.15652 0.00001 0.00012 -0.00003 0.00010 2.15661 A26 2.15352 0.00001 0.00018 -0.00002 0.00016 2.15368 A27 1.97308 -0.00001 -0.00030 0.00005 -0.00026 1.97282 A28 2.15400 0.00000 0.00015 -0.00002 0.00013 2.15414 A29 2.15752 -0.00001 0.00019 -0.00008 0.00012 2.15764 A30 1.97153 0.00000 -0.00034 0.00009 -0.00025 1.97128 A31 1.69133 -0.00001 0.00023 0.00007 0.00030 1.69163 A32 1.87006 -0.00007 0.00029 -0.00046 -0.00017 1.86989 A33 1.94010 0.00009 -0.00041 0.00052 0.00011 1.94022 A34 2.03508 -0.00002 -0.00048 -0.00013 -0.00061 2.03447 D1 -0.01320 0.00002 0.00236 0.00153 0.00389 -0.00930 D2 3.12874 0.00001 0.00347 0.00165 0.00512 3.13386 D3 3.11351 0.00004 0.00306 0.00189 0.00494 3.11845 D4 -0.02774 0.00003 0.00416 0.00201 0.00617 -0.02158 D5 -0.86469 -0.00001 -0.00181 -0.00102 -0.00283 -0.86751 D6 -3.11291 0.00000 -0.00125 -0.00107 -0.00232 -3.11523 D7 1.08694 -0.00001 -0.00178 -0.00093 -0.00271 1.08423 D8 2.29138 -0.00003 -0.00247 -0.00137 -0.00384 2.28753 D9 0.04315 -0.00002 -0.00192 -0.00141 -0.00334 0.03981 D10 -2.04018 -0.00003 -0.00245 -0.00127 -0.00372 -2.04390 D11 -0.00770 -0.00001 -0.00021 -0.00025 -0.00045 -0.00815 D12 -3.13027 -0.00001 -0.00018 -0.00034 -0.00052 -3.13079 D13 3.11756 0.00001 0.00055 0.00014 0.00070 3.11825 D14 -0.00502 0.00001 0.00057 0.00005 0.00063 -0.00439 D15 0.88806 -0.00003 -0.00175 -0.00124 -0.00299 0.88507 D16 -3.13362 -0.00002 -0.00209 -0.00096 -0.00305 -3.13667 D17 -1.13285 -0.00003 -0.00190 -0.00102 -0.00292 -1.13577 D18 -2.25386 -0.00003 -0.00281 -0.00136 -0.00416 -2.25802 D19 0.00764 -0.00001 -0.00315 -0.00108 -0.00422 0.00342 D20 2.00841 -0.00002 -0.00296 -0.00113 -0.00409 2.00432 D21 3.13073 0.00001 -0.00059 0.00031 -0.00028 3.13045 D22 0.00261 0.00000 -0.00057 0.00021 -0.00036 0.00224 D23 -0.01049 0.00000 0.00061 0.00044 0.00106 -0.00943 D24 -3.13861 -0.00001 0.00063 0.00034 0.00097 -3.13764 D25 -0.92969 0.00001 0.00026 0.00030 0.00056 -0.92914 D26 2.23651 0.00000 0.00016 0.00069 0.00086 2.23736 D27 3.09584 0.00000 0.00056 0.00000 0.00057 3.09641 D28 -0.02114 0.00000 0.00047 0.00039 0.00087 -0.02027 D29 1.10887 0.00002 0.00023 0.00005 0.00028 1.10915 D30 -2.00811 0.00001 0.00014 0.00044 0.00058 -2.00754 D31 1.00270 -0.00001 0.00028 -0.00069 -0.00041 1.00228 D32 -1.03843 0.00000 -0.00014 -0.00076 -0.00090 -1.03933 D33 3.12620 0.00000 0.00004 -0.00072 -0.00068 3.12552 D34 0.03541 -0.00001 0.00017 0.00022 0.00039 0.03580 D35 -3.11183 -0.00001 -0.00008 0.00003 -0.00005 -3.11188 D36 -3.13277 0.00000 0.00027 -0.00020 0.00006 -3.13271 D37 0.00317 -0.00001 0.00002 -0.00040 -0.00038 0.00279 D38 0.88392 0.00002 0.00039 0.00004 0.00042 0.88434 D39 3.12291 0.00001 -0.00026 0.00015 -0.00011 3.12280 D40 -1.05853 0.00000 -0.00014 0.00005 -0.00009 -1.05861 D41 -2.25242 0.00002 0.00061 0.00022 0.00083 -2.25159 D42 -0.01343 0.00002 -0.00003 0.00033 0.00030 -0.01313 D43 2.08833 0.00001 0.00009 0.00023 0.00032 2.08865 D44 -1.07874 -0.00002 0.00023 -0.00049 -0.00026 -1.07900 D45 0.92317 0.00005 -0.00004 -0.00002 -0.00006 0.92311 D46 0.94155 -0.00003 0.00005 -0.00063 -0.00058 0.94097 D47 2.94347 0.00004 -0.00022 -0.00017 -0.00038 2.94308 D48 3.08729 -0.00004 0.00001 -0.00059 -0.00058 3.08671 D49 -1.19398 0.00004 -0.00026 -0.00013 -0.00038 -1.19436 D50 0.05681 0.00002 0.00009 0.00095 0.00104 0.05786 D51 -1.88797 0.00008 -0.00022 0.00128 0.00106 -1.88690 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.012740 0.001800 NO RMS Displacement 0.003134 0.001200 NO Predicted change in Energy=-5.550017D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026189 0.077501 -0.062279 2 6 0 0.440649 0.291597 -0.139604 3 6 0 0.797720 1.672483 -0.684512 4 6 0 0.022681 2.716204 0.092622 5 6 0 -1.304132 2.516476 0.142000 6 6 0 -1.808211 1.281779 -0.529069 7 1 0 1.886700 1.865488 -0.760756 8 1 0 0.555639 3.547347 0.528879 9 1 0 -2.016595 3.171324 0.628487 10 1 0 -2.901276 1.143125 -0.450772 11 6 0 1.373550 -0.593010 0.213531 12 6 0 -1.615723 -1.046527 0.352535 13 1 0 -1.069233 -1.923325 0.669528 14 1 0 -2.686479 -1.181225 0.390644 15 1 0 2.435272 -0.405832 0.134078 16 1 0 1.144948 -1.578051 0.598485 17 16 0 -1.309012 1.477516 -2.329639 18 8 0 0.348867 1.751920 -2.054339 19 8 0 -1.528642 0.192431 -2.977863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484395 0.000000 3 C 2.501557 1.526850 0.000000 4 C 2.843743 2.471304 1.514587 0.000000 5 C 2.463246 2.841417 2.411063 1.342670 0.000000 6 C 1.509880 2.487874 2.639637 2.407538 1.492951 7 H 3.488508 2.225764 1.108577 2.219581 3.379373 8 H 3.858948 3.325657 2.246337 1.079427 2.161277 9 H 3.321115 3.862750 3.448312 2.157065 1.083097 10 H 2.191446 3.462714 3.743985 3.364429 2.188228 11 C 2.506871 1.333244 2.504101 3.576362 4.104144 12 C 1.335313 2.502288 3.780634 4.112185 3.582793 13 H 2.130891 2.800057 4.271858 4.801075 4.477197 14 H 2.132157 3.497041 4.630254 4.755872 3.955464 15 H 3.500554 2.130688 2.769668 3.945811 4.745850 16 H 2.809145 2.129882 3.511783 4.467214 4.792862 17 S 2.679730 3.043677 2.680070 3.029043 2.681130 18 O 2.943257 2.409809 1.443678 2.376065 2.853219 19 O 2.960793 3.455959 3.586359 4.266604 3.896810 6 7 8 9 10 6 C 0.000000 7 H 3.747901 0.000000 8 H 3.440906 2.502704 0.000000 9 H 2.225699 4.344066 2.601481 0.000000 10 H 1.104603 4.852073 4.323223 2.461920 0.000000 11 C 3.766947 2.693839 4.232136 5.082861 4.661502 12 C 2.497056 4.688946 5.084249 4.245835 2.663180 13 H 3.500773 5.013816 5.708611 5.182145 3.743603 14 H 2.771934 5.614458 5.734965 4.410215 2.481274 15 H 4.614645 2.502109 4.395055 5.732330 5.587492 16 H 4.262764 3.775670 5.159635 5.705508 4.987752 17 S 1.878714 3.581130 3.991522 3.481403 2.485411 18 O 2.683369 2.012756 3.152670 3.848074 3.674982 19 O 2.694704 4.402186 5.281754 4.702941 3.028883 11 12 13 14 15 11 C 0.000000 12 C 3.026674 0.000000 13 H 2.818663 1.080699 0.000000 14 H 4.106239 1.079867 1.801103 0.000000 15 H 1.081019 4.107162 3.856300 5.186463 0.000000 16 H 1.082014 2.822112 2.242066 3.857526 1.804080 17 S 4.236854 3.695798 4.540728 4.045523 4.861745 18 O 3.419343 4.181383 4.789351 4.877972 3.714586 19 O 4.384591 3.554455 4.241573 3.817637 5.074910 16 17 18 19 16 H 0.000000 17 S 4.892067 0.000000 18 O 4.331273 1.702836 0.000000 19 O 4.803432 1.455979 2.609586 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 -0.846832 -0.826717 -0.542690 2 6 0 -1.379325 0.182636 0.406567 3 6 0 -0.467305 1.400898 0.530379 4 6 0 -0.148385 1.911671 -0.859360 5 6 0 0.345237 0.990433 -1.702225 6 6 0 0.460419 -0.397546 -1.164499 7 1 0 -0.832032 2.174285 1.235920 8 1 0 -0.306390 2.955834 -1.082788 9 1 0 0.653291 1.179428 -2.723245 10 1 0 0.852530 -1.129630 -1.892819 11 6 0 -2.516855 0.077151 1.093907 12 6 0 -1.426696 -1.996604 -0.822300 13 1 0 -2.350986 -2.326126 -0.369516 14 1 0 -1.013940 -2.719225 -1.510461 15 1 0 -2.869220 0.829541 1.785536 16 1 0 -3.177074 -0.777347 1.025375 17 16 0 1.631559 -0.249279 0.297013 18 8 0 0.781788 0.977324 1.117369 19 8 0 1.570377 -1.508553 1.025270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3585682 1.1202031 0.9678500 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 352.8156899382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000234 -0.000187 0.001706 Ang= 0.20 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) = -0.323574190501E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044025 -0.000016546 -0.000038645 2 6 -0.000111161 0.000109874 -0.000031561 3 6 0.000082498 -0.000051511 0.000155055 4 6 -0.000063185 -0.000059948 -0.000063747 5 6 0.000027923 -0.000005321 0.000016580 6 6 -0.000037586 0.000004359 0.000095972 7 1 -0.000070869 -0.000007604 -0.000022709 8 1 0.000007732 0.000005978 -0.000006289 9 1 0.000008545 -0.000035164 0.000008086 10 1 0.000032664 0.000017394 -0.000041527 11 6 0.000061954 -0.000052046 -0.000016002 12 6 -0.000001359 0.000002883 0.000060940 13 1 0.000014175 0.000008480 -0.000002347 14 1 -0.000017079 0.000018088 -0.000006156 15 1 0.000013431 0.000012004 -0.000001920 16 1 -0.000012607 -0.000004778 0.000005041 17 16 0.000179494 -0.000094677 -0.000149578 18 8 -0.000097584 0.000082777 -0.000026650 19 8 -0.000061011 0.000065756 0.000065457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179494 RMS 0.000059409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000077977 RMS 0.000027343 Search for a local minimum. Step number 23 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 8 7 10 9 11 12 14 13 16 15 17 18 19 20 21 22 23 DE= -1.29D-06 DEPred=-5.55D-07 R= 2.33D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 1.4142D-01 4.8219D-02 Trust test= 2.33D+00 RLast= 1.61D-02 DXMaxT set to 8.41D-02 ITU= 1 1 1 1 -1 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00254 0.01020 0.01421 0.01749 0.01897 Eigenvalues --- 0.01977 0.02042 0.02164 0.02824 0.04119 Eigenvalues --- 0.04284 0.04479 0.04841 0.05876 0.06496 Eigenvalues --- 0.06994 0.08114 0.10502 0.11061 0.12203 Eigenvalues --- 0.12990 0.14737 0.15994 0.16004 0.16007 Eigenvalues --- 0.16124 0.16237 0.18647 0.20914 0.21234 Eigenvalues --- 0.24701 0.25114 0.28167 0.31551 0.33685 Eigenvalues --- 0.33748 0.33822 0.34113 0.37000 0.37165 Eigenvalues --- 0.37225 0.37232 0.38722 0.40584 0.41844 Eigenvalues --- 0.42762 0.47848 0.50925 0.63003 0.72973 Eigenvalues --- 0.79291 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.26924530D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.45729 -1.63153 0.06785 0.11052 -0.00413 Iteration 1 RMS(Cart)= 0.00424967 RMS(Int)= 0.00000414 Iteration 2 RMS(Cart)= 0.00000720 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80510 -0.00004 0.00005 -0.00005 0.00000 2.80510 R2 2.85326 -0.00001 -0.00021 0.00009 -0.00012 2.85314 R3 2.52338 -0.00001 0.00009 -0.00011 -0.00002 2.52335 R4 2.88533 -0.00007 -0.00003 -0.00002 -0.00005 2.88528 R5 2.51947 0.00007 0.00020 -0.00011 0.00009 2.51955 R6 2.86215 -0.00006 -0.00007 0.00001 -0.00006 2.86209 R7 2.09491 -0.00007 -0.00041 0.00010 -0.00032 2.09459 R8 2.72816 0.00005 0.00017 -0.00003 0.00014 2.72830 R9 2.53728 -0.00006 -0.00017 0.00006 -0.00011 2.53717 R10 2.03982 0.00001 -0.00002 0.00004 0.00002 2.03984 R11 2.82127 -0.00005 -0.00009 0.00001 -0.00008 2.82119 R12 2.04676 -0.00002 -0.00012 0.00003 -0.00009 2.04667 R13 2.08740 -0.00004 0.00008 -0.00009 -0.00002 2.08738 R14 3.55025 0.00007 0.00016 0.00007 0.00023 3.55048 R15 2.04283 0.00002 0.00007 0.00001 0.00008 2.04291 R16 2.04471 0.00001 0.00001 0.00002 0.00004 2.04474 R17 2.04222 0.00000 0.00000 0.00000 -0.00001 2.04222 R18 2.04065 0.00001 0.00007 0.00000 0.00007 2.04072 R19 3.21789 -0.00007 0.00062 -0.00070 -0.00008 3.21782 R20 2.75140 -0.00008 -0.00006 -0.00018 -0.00024 2.75116 A1 1.96131 -0.00002 -0.00010 -0.00010 -0.00021 1.96111 A2 2.18201 0.00002 -0.00001 0.00002 0.00001 2.18203 A3 2.13977 -0.00001 0.00013 0.00009 0.00021 2.13998 A4 1.96073 0.00001 0.00018 0.00001 0.00018 1.96091 A5 2.19192 0.00002 0.00011 -0.00005 0.00006 2.19199 A6 2.13053 -0.00003 -0.00029 0.00004 -0.00025 2.13028 A7 1.89700 -0.00001 0.00070 0.00009 0.00079 1.89779 A8 1.99515 0.00001 -0.00016 0.00008 -0.00008 1.99506 A9 1.89197 0.00001 -0.00034 -0.00006 -0.00040 1.89157 A10 2.00202 0.00001 -0.00022 0.00004 -0.00018 2.00185 A11 1.86485 0.00000 -0.00037 -0.00013 -0.00049 1.86436 A12 1.80347 -0.00002 0.00031 -0.00006 0.00025 1.80371 A13 2.00648 0.00002 0.00024 -0.00006 0.00018 2.00666 A14 2.07753 -0.00001 -0.00019 -0.00001 -0.00021 2.07732 A15 2.19887 0.00000 -0.00005 0.00007 0.00001 2.19888 A16 2.02655 0.00000 -0.00011 -0.00008 -0.00019 2.02637 A17 2.18537 0.00001 -0.00003 0.00011 0.00008 2.18545 A18 2.07124 -0.00001 0.00014 -0.00003 0.00010 2.07135 A19 1.92388 -0.00002 -0.00061 -0.00031 -0.00093 1.92295 A20 1.97197 0.00002 0.00010 0.00010 0.00020 1.97216 A21 1.81499 0.00000 0.00051 0.00012 0.00063 1.81562 A22 1.98894 -0.00001 -0.00008 0.00014 0.00006 1.98900 A23 1.82856 0.00001 0.00015 0.00039 0.00054 1.82909 A24 1.92192 -0.00001 0.00000 -0.00042 -0.00042 1.92150 A25 2.15661 0.00000 0.00007 0.00000 0.00008 2.15669 A26 2.15368 -0.00001 0.00013 -0.00004 0.00009 2.15378 A27 1.97282 0.00001 -0.00020 0.00004 -0.00017 1.97265 A28 2.15414 -0.00001 0.00009 0.00001 0.00010 2.15424 A29 2.15764 -0.00002 0.00003 -0.00004 -0.00001 2.15762 A30 1.97128 0.00003 -0.00012 0.00003 -0.00009 1.97119 A31 1.69163 -0.00002 0.00031 -0.00013 0.00018 1.69181 A32 1.86989 -0.00005 -0.00050 -0.00026 -0.00076 1.86914 A33 1.94022 0.00007 0.00081 0.00042 0.00124 1.94145 A34 2.03447 0.00001 -0.00068 0.00028 -0.00040 2.03407 D1 -0.00930 0.00001 0.00429 0.00096 0.00525 -0.00405 D2 3.13386 0.00001 0.00533 0.00140 0.00673 3.14059 D3 3.11845 0.00003 0.00575 0.00128 0.00703 3.12548 D4 -0.02158 0.00002 0.00678 0.00172 0.00851 -0.01307 D5 -0.86751 -0.00002 -0.00309 -0.00097 -0.00406 -0.87158 D6 -3.11523 -0.00001 -0.00255 -0.00098 -0.00353 -3.11876 D7 1.08423 0.00000 -0.00293 -0.00060 -0.00352 1.08071 D8 2.28753 -0.00003 -0.00451 -0.00128 -0.00579 2.28175 D9 0.03981 -0.00002 -0.00396 -0.00129 -0.00525 0.03456 D10 -2.04390 -0.00002 -0.00434 -0.00090 -0.00525 -2.04915 D11 -0.00815 -0.00001 -0.00037 -0.00034 -0.00072 -0.00886 D12 -3.13079 -0.00001 -0.00043 -0.00029 -0.00072 -3.13151 D13 3.11825 0.00001 0.00122 0.00001 0.00123 3.11948 D14 -0.00439 0.00001 0.00117 0.00006 0.00123 -0.00316 D15 0.88507 -0.00001 -0.00336 -0.00051 -0.00387 0.88120 D16 -3.13667 0.00000 -0.00318 -0.00031 -0.00349 -3.14016 D17 -1.13577 -0.00001 -0.00312 -0.00038 -0.00349 -1.13926 D18 -2.25802 -0.00001 -0.00436 -0.00093 -0.00529 -2.26331 D19 0.00342 0.00000 -0.00418 -0.00073 -0.00491 -0.00149 D20 2.00432 -0.00001 -0.00411 -0.00080 -0.00491 1.99941 D21 3.13045 0.00000 -0.00004 -0.00035 -0.00039 3.13006 D22 0.00224 0.00000 -0.00036 -0.00013 -0.00049 0.00175 D23 -0.00943 0.00000 0.00109 0.00013 0.00122 -0.00821 D24 -3.13764 0.00000 0.00078 0.00034 0.00112 -3.13652 D25 -0.92914 0.00000 0.00070 0.00004 0.00074 -0.92840 D26 2.23736 0.00000 0.00103 0.00021 0.00124 2.23860 D27 3.09641 -0.00001 0.00049 -0.00018 0.00030 3.09671 D28 -0.02027 -0.00001 0.00081 -0.00001 0.00081 -0.01947 D29 1.10915 0.00000 0.00047 -0.00005 0.00041 1.10956 D30 -2.00754 0.00000 0.00079 0.00012 0.00091 -2.00662 D31 1.00228 -0.00001 -0.00107 -0.00058 -0.00165 1.00063 D32 -1.03933 0.00000 -0.00152 -0.00059 -0.00211 -1.04145 D33 3.12552 -0.00001 -0.00126 -0.00055 -0.00181 3.12371 D34 0.03580 -0.00001 0.00040 -0.00011 0.00029 0.03608 D35 -3.11188 -0.00001 -0.00036 0.00007 -0.00028 -3.11217 D36 -3.13271 -0.00001 0.00005 -0.00030 -0.00026 -3.13297 D37 0.00279 -0.00001 -0.00071 -0.00012 -0.00083 0.00197 D38 0.88434 0.00002 0.00046 0.00049 0.00095 0.88529 D39 3.12280 0.00002 0.00001 0.00047 0.00048 3.12328 D40 -1.05861 0.00001 0.00006 0.00030 0.00036 -1.05825 D41 -2.25159 0.00001 0.00117 0.00032 0.00148 -2.25010 D42 -0.01313 0.00002 0.00071 0.00030 0.00101 -0.01212 D43 2.08865 0.00001 0.00077 0.00012 0.00089 2.08954 D44 -1.07900 -0.00001 -0.00069 -0.00040 -0.00108 -1.08008 D45 0.92311 0.00005 0.00018 -0.00006 0.00012 0.92323 D46 0.94097 -0.00002 -0.00110 -0.00054 -0.00164 0.93933 D47 2.94308 0.00003 -0.00023 -0.00020 -0.00044 2.94265 D48 3.08671 -0.00003 -0.00110 -0.00036 -0.00146 3.08525 D49 -1.19436 0.00003 -0.00024 -0.00003 -0.00026 -1.19463 D50 0.05786 0.00002 0.00180 0.00075 0.00255 0.06041 D51 -1.88690 0.00007 0.00198 0.00098 0.00296 -1.88395 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.016968 0.001800 NO RMS Displacement 0.004250 0.001200 NO Predicted change in Energy=-7.787472D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026459 0.077903 -0.061811 2 6 0 0.440401 0.291370 -0.140448 3 6 0 0.797829 1.673362 -0.682241 4 6 0 0.020854 2.716143 0.094156 5 6 0 -1.305918 2.515928 0.141080 6 6 0 -1.808074 1.281274 -0.531411 7 1 0 1.886711 1.866936 -0.755971 8 1 0 0.552725 3.547429 0.531487 9 1 0 -2.019465 3.169998 0.626921 10 1 0 -2.901258 1.142211 -0.455678 11 6 0 1.373345 -0.595220 0.207740 12 6 0 -1.616117 -1.044160 0.358075 13 1 0 -1.069830 -1.919946 0.678189 14 1 0 -2.686936 -1.178230 0.397641 15 1 0 2.435111 -0.408538 0.127141 16 1 0 1.144838 -1.581543 0.589506 17 16 0 -1.305401 1.476809 -2.331162 18 8 0 0.351398 1.754422 -2.052845 19 8 0 -1.523223 0.191073 -2.978415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484395 0.000000 3 C 2.501689 1.526825 0.000000 4 C 2.842797 2.471959 1.514554 0.000000 5 C 2.462362 2.842102 2.411125 1.342614 0.000000 6 C 1.509817 2.487650 2.639548 2.407314 1.492908 7 H 3.488417 2.225554 1.108410 2.219300 3.379167 8 H 3.857905 3.326564 2.246183 1.079436 2.161242 9 H 3.319858 3.863456 3.448328 2.157018 1.083050 10 H 2.191518 3.462656 3.743887 3.364271 2.188225 11 C 2.506953 1.333290 2.503946 3.578722 4.106353 12 C 1.335300 2.502285 3.780782 4.109648 3.580159 13 H 2.130935 2.800158 4.272094 4.798334 4.474506 14 H 2.132170 3.497070 4.630475 4.752932 3.952194 15 H 3.500685 2.130809 2.769494 3.948842 4.748473 16 H 2.809360 2.129992 3.511717 4.469766 4.795472 17 S 2.680430 3.041763 2.679767 3.029368 2.681744 18 O 2.945067 2.409503 1.443754 2.375663 2.853049 19 O 2.960771 3.452526 3.585649 4.266245 3.896591 6 7 8 9 10 6 C 0.000000 7 H 3.747648 0.000000 8 H 3.440724 2.502224 0.000000 9 H 2.225690 4.343797 2.601485 0.000000 10 H 1.104593 4.851809 4.323143 2.462011 0.000000 11 C 3.766829 2.693416 4.235536 5.085640 4.661654 12 C 2.497134 4.688857 5.081007 4.241945 2.663457 13 H 3.500850 5.013824 5.704945 5.178027 3.743874 14 H 2.772128 5.614454 5.731070 4.405130 2.481639 15 H 4.614518 2.501681 4.399607 5.735760 5.587606 16 H 4.262847 3.775273 5.163362 5.708883 4.988199 17 S 1.878835 3.580923 3.991850 3.482389 2.485187 18 O 2.683645 2.012890 3.151853 3.847855 3.674985 19 O 2.693977 4.401753 5.281487 4.703052 3.027845 11 12 13 14 15 11 C 0.000000 12 C 3.026719 0.000000 13 H 2.818746 1.080696 0.000000 14 H 4.106318 1.079905 1.801078 0.000000 15 H 1.081061 4.107286 3.856504 5.186614 0.000000 16 H 1.082032 2.822270 2.242128 3.857715 1.804031 17 S 4.232613 3.699166 4.544187 4.050214 4.856874 18 O 3.416934 4.185178 4.793686 4.882294 3.711145 19 O 4.377208 3.559017 4.246496 3.824522 5.066796 16 17 18 19 16 H 0.000000 17 S 4.887483 0.000000 18 O 4.328998 1.702796 0.000000 19 O 4.794869 1.455850 2.610545 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 -0.850927 -0.823266 -0.542869 2 6 0 -1.376985 0.187866 0.408081 3 6 0 -0.461237 1.403656 0.528301 4 6 0 -0.140925 1.910833 -0.862398 5 6 0 0.348955 0.986517 -1.703986 6 6 0 0.458796 -0.400987 -1.164039 7 1 0 -0.823047 2.179573 1.232304 8 1 0 -0.294752 2.955328 -1.087228 9 1 0 0.657069 1.172650 -2.725465 10 1 0 0.848362 -1.135731 -1.891028 11 6 0 -2.511458 0.085173 1.100965 12 6 0 -1.439056 -1.988233 -0.825682 13 1 0 -2.365874 -2.312347 -0.374173 14 1 0 -1.031185 -2.712068 -1.515536 15 1 0 -2.858953 0.838653 1.793936 16 1 0 -3.173952 -0.767869 1.036052 17 16 0 1.630224 -0.255792 0.297705 18 8 0 0.786972 0.977133 1.115223 19 8 0 1.562501 -1.513994 1.026980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3575883 1.1200508 0.9688263 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 352.8207911707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000283 -0.000379 0.002171 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323585622018E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079192 -0.000056422 0.000000871 2 6 -0.000044070 0.000056114 -0.000037135 3 6 0.000032187 -0.000037480 0.000146232 4 6 0.000021652 -0.000023525 -0.000040103 5 6 -0.000004666 0.000003571 0.000016128 6 6 -0.000079458 0.000026145 0.000077340 7 1 0.000007958 0.000005921 -0.000034937 8 1 0.000004356 0.000005597 0.000009658 9 1 -0.000008952 -0.000011536 0.000000014 10 1 0.000026304 0.000005637 -0.000035538 11 6 0.000036360 -0.000029250 0.000011701 12 6 -0.000032857 -0.000016963 0.000024499 13 1 0.000018435 0.000015651 -0.000004700 14 1 0.000002259 0.000024800 -0.000009878 15 1 -0.000008074 0.000020110 -0.000007899 16 1 -0.000024618 0.000004317 -0.000001179 17 16 0.000162190 0.000032592 -0.000048285 18 8 -0.000162223 0.000008527 -0.000055920 19 8 -0.000025976 -0.000033806 -0.000010868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162223 RMS 0.000047246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000111127 RMS 0.000019606 Search for a local minimum. Step number 24 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 8 7 10 9 11 12 14 13 16 15 17 18 19 20 21 22 23 24 DE= -1.14D-06 DEPred=-7.79D-07 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 1.4142D-01 6.6755D-02 Trust test= 1.47D+00 RLast= 2.23D-02 DXMaxT set to 8.41D-02 ITU= 1 1 1 1 1 -1 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00226 0.00988 0.01398 0.01759 0.01893 Eigenvalues --- 0.01979 0.02011 0.02106 0.02760 0.03620 Eigenvalues --- 0.04280 0.04475 0.04858 0.05734 0.06412 Eigenvalues --- 0.06896 0.07999 0.10442 0.11062 0.12201 Eigenvalues --- 0.12913 0.14657 0.15985 0.15998 0.16007 Eigenvalues --- 0.16040 0.16182 0.18654 0.20320 0.21023 Eigenvalues --- 0.24524 0.25138 0.28527 0.31286 0.33652 Eigenvalues --- 0.33796 0.33821 0.34297 0.37054 0.37159 Eigenvalues --- 0.37225 0.37235 0.38779 0.40604 0.41692 Eigenvalues --- 0.42722 0.47937 0.50634 0.63203 0.74535 Eigenvalues --- 0.79217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-9.25725320D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.62930 -0.97251 0.05103 0.53221 -0.24003 Iteration 1 RMS(Cart)= 0.00122329 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80510 -0.00003 -0.00009 0.00002 -0.00007 2.80503 R2 2.85314 0.00003 -0.00002 0.00007 0.00004 2.85318 R3 2.52335 -0.00001 -0.00001 0.00004 0.00003 2.52338 R4 2.88528 -0.00004 -0.00009 -0.00006 -0.00015 2.88513 R5 2.51955 0.00001 0.00001 0.00006 0.00007 2.51962 R6 2.86209 -0.00003 -0.00005 -0.00006 -0.00011 2.86198 R7 2.09459 0.00001 -0.00008 0.00005 -0.00004 2.09455 R8 2.72830 0.00007 0.00018 0.00024 0.00042 2.72872 R9 2.53717 0.00001 -0.00007 0.00010 0.00003 2.53720 R10 2.03984 0.00001 0.00003 0.00001 0.00004 2.03988 R11 2.82119 -0.00001 -0.00007 0.00002 -0.00005 2.82114 R12 2.04667 0.00000 -0.00003 0.00001 -0.00002 2.04665 R13 2.08738 -0.00003 -0.00011 -0.00002 -0.00013 2.08725 R14 3.55048 0.00006 0.00036 0.00023 0.00058 3.55107 R15 2.04291 0.00000 0.00003 -0.00003 0.00000 2.04291 R16 2.04474 0.00000 0.00001 0.00000 0.00001 2.04475 R17 2.04222 0.00000 -0.00001 -0.00001 -0.00002 2.04220 R18 2.04072 -0.00001 0.00003 -0.00003 0.00000 2.04072 R19 3.21782 -0.00011 -0.00051 -0.00020 -0.00071 3.21711 R20 2.75116 0.00004 0.00000 0.00008 0.00008 2.75124 A1 1.96111 -0.00001 -0.00010 0.00003 -0.00007 1.96104 A2 2.18203 0.00003 0.00004 0.00012 0.00015 2.18218 A3 2.13998 -0.00002 0.00007 -0.00015 -0.00008 2.13991 A4 1.96091 0.00001 0.00010 0.00005 0.00015 1.96107 A5 2.19199 -0.00001 0.00000 -0.00005 -0.00005 2.19194 A6 2.13028 0.00000 -0.00010 -0.00001 -0.00010 2.13018 A7 1.89779 0.00001 0.00011 0.00017 0.00028 1.89807 A8 1.99506 0.00001 0.00012 0.00007 0.00020 1.99526 A9 1.89157 -0.00001 -0.00001 -0.00016 -0.00017 1.89140 A10 2.00185 0.00000 0.00012 0.00005 0.00017 2.00202 A11 1.86436 -0.00001 -0.00027 -0.00011 -0.00038 1.86398 A12 1.80371 0.00000 -0.00013 -0.00007 -0.00020 1.80351 A13 2.00666 0.00000 0.00003 0.00003 0.00006 2.00672 A14 2.07732 0.00000 -0.00004 0.00002 -0.00002 2.07730 A15 2.19888 0.00000 0.00001 -0.00005 -0.00004 2.19885 A16 2.02637 -0.00001 -0.00003 0.00002 0.00000 2.02637 A17 2.18545 0.00002 0.00005 0.00004 0.00009 2.18554 A18 2.07135 -0.00001 -0.00002 -0.00006 -0.00009 2.07126 A19 1.92295 -0.00001 -0.00025 -0.00001 -0.00026 1.92269 A20 1.97216 0.00001 0.00021 0.00006 0.00027 1.97243 A21 1.81562 -0.00001 -0.00007 -0.00007 -0.00014 1.81547 A22 1.98900 0.00000 0.00008 0.00013 0.00022 1.98922 A23 1.82909 0.00001 0.00038 -0.00011 0.00027 1.82937 A24 1.92150 -0.00001 -0.00035 -0.00004 -0.00039 1.92111 A25 2.15669 -0.00001 -0.00002 -0.00009 -0.00011 2.15658 A26 2.15378 -0.00002 -0.00005 -0.00009 -0.00014 2.15363 A27 1.97265 0.00003 0.00007 0.00018 0.00025 1.97290 A28 2.15424 -0.00002 -0.00002 -0.00008 -0.00010 2.15414 A29 2.15762 -0.00002 -0.00010 -0.00008 -0.00018 2.15744 A30 1.97119 0.00003 0.00012 0.00016 0.00028 1.97147 A31 1.69181 -0.00001 -0.00009 0.00007 -0.00002 1.69179 A32 1.86914 -0.00001 -0.00057 0.00012 -0.00044 1.86869 A33 1.94145 0.00002 0.00096 -0.00014 0.00082 1.94227 A34 2.03407 0.00003 0.00014 0.00001 0.00015 2.03422 D1 -0.00405 0.00001 0.00108 0.00046 0.00154 -0.00251 D2 3.14059 0.00001 0.00112 0.00056 0.00168 -3.14092 D3 3.12548 0.00001 0.00151 0.00062 0.00213 3.12761 D4 -0.01307 0.00001 0.00156 0.00071 0.00227 -0.01080 D5 -0.87158 -0.00001 -0.00089 -0.00017 -0.00106 -0.87264 D6 -3.11876 -0.00002 -0.00096 -0.00039 -0.00136 -3.12012 D7 1.08071 0.00000 -0.00060 -0.00033 -0.00093 1.07978 D8 2.28175 -0.00001 -0.00131 -0.00032 -0.00163 2.28011 D9 0.03456 -0.00001 -0.00138 -0.00054 -0.00193 0.03263 D10 -2.04915 0.00000 -0.00102 -0.00048 -0.00150 -2.05065 D11 -0.00886 0.00000 -0.00017 -0.00010 -0.00027 -0.00913 D12 -3.13151 0.00000 -0.00011 -0.00014 -0.00025 -3.13176 D13 3.11948 0.00000 0.00031 0.00007 0.00038 3.11986 D14 -0.00316 0.00000 0.00037 0.00003 0.00040 -0.00276 D15 0.88120 0.00000 -0.00077 -0.00044 -0.00121 0.88000 D16 -3.14016 0.00002 -0.00040 -0.00017 -0.00057 -3.14073 D17 -1.13926 0.00001 -0.00050 -0.00031 -0.00081 -1.14007 D18 -2.26331 0.00000 -0.00081 -0.00053 -0.00134 -2.26465 D19 -0.00149 0.00001 -0.00044 -0.00026 -0.00070 -0.00219 D20 1.99941 0.00001 -0.00054 -0.00041 -0.00094 1.99846 D21 3.13006 0.00000 0.00002 -0.00001 0.00001 3.13007 D22 0.00175 0.00000 0.00013 -0.00009 0.00004 0.00179 D23 -0.00821 0.00000 0.00007 0.00010 0.00017 -0.00805 D24 -3.13652 0.00000 0.00018 0.00002 0.00019 -3.13632 D25 -0.92840 0.00000 0.00018 0.00011 0.00029 -0.92811 D26 2.23860 0.00000 0.00042 0.00005 0.00047 2.23908 D27 3.09671 -0.00002 -0.00018 -0.00018 -0.00036 3.09635 D28 -0.01947 -0.00002 0.00006 -0.00024 -0.00018 -0.01965 D29 1.10956 -0.00001 0.00008 -0.00005 0.00003 1.10959 D30 -2.00662 -0.00001 0.00032 -0.00011 0.00021 -2.00641 D31 1.00063 -0.00001 -0.00099 -0.00010 -0.00109 0.99954 D32 -1.04145 -0.00001 -0.00097 -0.00016 -0.00113 -1.04257 D33 3.12371 -0.00001 -0.00092 -0.00013 -0.00105 3.12266 D34 0.03608 -0.00001 -0.00002 0.00014 0.00012 0.03620 D35 -3.11217 0.00000 -0.00014 0.00010 -0.00005 -3.11221 D36 -3.13297 -0.00001 -0.00028 0.00020 -0.00008 -3.13305 D37 0.00197 0.00000 -0.00041 0.00016 -0.00024 0.00172 D38 0.88529 0.00000 0.00031 -0.00019 0.00013 0.88542 D39 3.12328 0.00002 0.00045 0.00000 0.00045 3.12373 D40 -1.05825 0.00001 0.00031 -0.00005 0.00027 -1.05798 D41 -2.25010 -0.00001 0.00043 -0.00015 0.00028 -2.24982 D42 -0.01212 0.00001 0.00057 0.00004 0.00060 -0.01152 D43 2.08954 0.00000 0.00043 -0.00001 0.00042 2.08996 D44 -1.08008 0.00000 -0.00071 -0.00004 -0.00075 -1.08083 D45 0.92323 0.00002 0.00013 -0.00013 0.00000 0.92323 D46 0.93933 -0.00001 -0.00087 -0.00012 -0.00099 0.93835 D47 2.94265 0.00001 -0.00002 -0.00021 -0.00023 2.94241 D48 3.08525 0.00000 -0.00073 -0.00005 -0.00078 3.08447 D49 -1.19463 0.00001 0.00011 -0.00014 -0.00003 -1.19465 D50 0.06041 0.00001 0.00122 0.00019 0.00141 0.06182 D51 -1.88395 0.00002 0.00162 0.00006 0.00168 -1.88227 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004931 0.001800 NO RMS Displacement 0.001223 0.001200 NO Predicted change in Energy=-1.413330D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026477 0.077983 -0.061714 2 6 0 0.440340 0.291329 -0.140793 3 6 0 0.797916 1.673634 -0.681466 4 6 0 0.020427 2.716082 0.094745 5 6 0 -1.306368 2.515748 0.140954 6 6 0 -1.808059 1.281158 -0.531943 7 1 0 1.886761 1.867386 -0.754975 8 1 0 0.551969 3.547425 0.532423 9 1 0 -2.020269 3.169558 0.626599 10 1 0 -2.901240 1.142029 -0.457314 11 6 0 1.373301 -0.595808 0.206089 12 6 0 -1.616288 -1.043490 0.359584 13 1 0 -1.070032 -1.918996 0.680474 14 1 0 -2.687153 -1.177078 0.399527 15 1 0 2.435044 -0.409125 0.125190 16 1 0 1.144633 -1.582469 0.586896 17 16 0 -1.304172 1.476322 -2.331718 18 8 0 0.351818 1.755425 -2.052370 19 8 0 -1.521617 0.190106 -2.978234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484359 0.000000 3 C 2.501720 1.526747 0.000000 4 C 2.842544 2.472090 1.514493 0.000000 5 C 2.462136 2.842254 2.411129 1.342629 0.000000 6 C 1.509840 2.487580 2.639602 2.407303 1.492883 7 H 3.488485 2.225603 1.108390 2.219350 3.379222 8 H 3.857657 3.326836 2.246131 1.079458 2.161254 9 H 3.319524 3.863637 3.448332 2.157070 1.083039 10 H 2.191673 3.462663 3.743876 3.364306 2.188298 11 C 2.506920 1.333325 2.503835 3.579285 4.106903 12 C 1.335316 2.502366 3.780863 4.108936 3.579389 13 H 2.130883 2.800222 4.272131 4.797513 4.473689 14 H 2.132080 3.497053 4.630422 4.751902 3.950999 15 H 3.500619 2.130781 2.769254 3.949458 4.749031 16 H 2.809184 2.129949 3.511576 4.470302 4.796005 17 S 2.680557 3.041000 2.679746 3.029734 2.682260 18 O 2.945542 2.409468 1.443977 2.375454 2.852778 19 O 2.960375 3.451173 3.585559 4.266340 3.896701 6 7 8 9 10 6 C 0.000000 7 H 3.747680 0.000000 8 H 3.440722 2.502318 0.000000 9 H 2.225603 4.343880 2.601550 0.000000 10 H 1.104523 4.851773 4.323212 2.462083 0.000000 11 C 3.766795 2.693438 4.236444 5.086368 4.661747 12 C 2.497114 4.689008 5.080129 4.240787 2.663628 13 H 3.500803 5.013964 5.703908 5.176798 3.744029 14 H 2.771888 5.614475 5.729790 4.403355 2.481585 15 H 4.614413 2.501560 4.400693 5.736567 5.587604 16 H 4.262693 3.775298 5.164304 5.709637 4.988222 17 S 1.879144 3.580657 3.992246 3.483028 2.485110 18 O 2.683597 2.012913 3.151583 3.847525 3.674622 19 O 2.693841 4.401499 5.281672 4.703256 3.027302 11 12 13 14 15 11 C 0.000000 12 C 3.026818 0.000000 13 H 2.818820 1.080684 0.000000 14 H 4.106408 1.079904 1.801237 0.000000 15 H 1.081061 4.107390 3.856633 5.186706 0.000000 16 H 1.082037 2.822208 2.242042 3.857725 1.804182 17 S 4.231200 3.699996 4.544921 4.051280 4.855208 18 O 3.416483 4.186273 4.794941 4.883310 3.710374 19 O 4.374714 3.559739 4.247161 3.825824 5.064137 16 17 18 19 16 H 0.000000 17 S 4.885812 0.000000 18 O 4.328489 1.702421 0.000000 19 O 4.791770 1.455891 2.610978 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 -0.851980 -0.822229 -0.542983 2 6 0 -1.376156 0.189142 0.408693 3 6 0 -0.459678 1.404378 0.527963 4 6 0 -0.139199 1.910838 -0.862894 5 6 0 0.349703 0.985879 -1.704369 6 6 0 0.458293 -0.401595 -1.164164 7 1 0 -0.820325 2.180742 1.232037 8 1 0 -0.291989 2.955463 -1.087934 9 1 0 0.657748 1.171393 -2.725969 10 1 0 0.847450 -1.136896 -1.890705 11 6 0 -2.509763 0.086991 1.103140 12 6 0 -1.442243 -1.985846 -0.826983 13 1 0 -2.369642 -2.308633 -0.375744 14 1 0 -1.035535 -2.709608 -1.517599 15 1 0 -2.855843 0.840684 1.796587 16 1 0 -3.172669 -0.765798 1.039020 17 16 0 1.629813 -0.257608 0.298024 18 8 0 0.788731 0.977030 1.114410 19 8 0 1.560012 -1.515900 1.027028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572168 1.1201190 0.9691269 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 352.8236536101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_Product_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 -0.000131 0.000579 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588430208E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026876 -0.000041576 0.000012264 2 6 0.000006609 0.000012787 -0.000008697 3 6 -0.000006128 -0.000007610 0.000049962 4 6 0.000023220 -0.000004542 -0.000017695 5 6 -0.000007859 -0.000012546 0.000002922 6 6 -0.000024514 0.000029533 0.000006426 7 1 0.000010172 0.000004484 -0.000016261 8 1 -0.000001057 -0.000002006 0.000009028 9 1 -0.000004975 0.000002285 -0.000001125 10 1 0.000010040 -0.000001658 -0.000011430 11 6 0.000002177 -0.000005409 0.000003206 12 6 -0.000008225 0.000008314 0.000000323 13 1 0.000005810 0.000006341 -0.000001733 14 1 0.000005643 0.000007993 -0.000003756 15 1 -0.000006793 0.000006824 -0.000003135 16 1 -0.000009547 0.000003172 -0.000000662 17 16 0.000062860 0.000011578 -0.000001532 18 8 -0.000086317 -0.000016217 -0.000017473 19 8 0.000002007 -0.000001748 -0.000000630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086317 RMS 0.000019429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063862 RMS 0.000009276 Search for a local minimum. Step number 25 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 8 7 10 9 11 12 14 13 16 15 17 18 19 20 21 22 23 24 25 DE= -2.81D-07 DEPred=-1.41D-07 R= 1.99D+00 Trust test= 1.99D+00 RLast= 6.98D-03 DXMaxT set to 8.41D-02 ITU= 0 1 1 1 1 1 -1 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00227 0.00931 0.01371 0.01750 0.01888 Eigenvalues --- 0.01978 0.02028 0.02165 0.02756 0.03407 Eigenvalues --- 0.04287 0.04468 0.04848 0.05316 0.06319 Eigenvalues --- 0.07028 0.07984 0.10429 0.10902 0.12168 Eigenvalues --- 0.12883 0.14152 0.15763 0.15999 0.16008 Eigenvalues --- 0.16020 0.16193 0.18267 0.18761 0.20985 Eigenvalues --- 0.24277 0.25230 0.27734 0.29924 0.33633 Eigenvalues --- 0.33744 0.33814 0.34165 0.36942 0.37155 Eigenvalues --- 0.37228 0.37236 0.37608 0.40599 0.41839 Eigenvalues --- 0.42718 0.47500 0.50654 0.64207 0.75282 Eigenvalues --- 0.79641 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.12202683D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41013 -0.30420 -0.49975 0.47724 -0.08342 Iteration 1 RMS(Cart)= 0.00022348 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80503 -0.00001 -0.00003 0.00000 -0.00003 2.80500 R2 2.85318 0.00002 0.00006 0.00003 0.00009 2.85327 R3 2.52338 -0.00002 -0.00002 -0.00001 -0.00002 2.52336 R4 2.88513 -0.00001 -0.00005 -0.00003 -0.00008 2.88506 R5 2.51962 -0.00001 -0.00002 0.00002 0.00000 2.51962 R6 2.86198 -0.00001 -0.00003 -0.00003 -0.00006 2.86192 R7 2.09455 0.00001 0.00006 -0.00002 0.00004 2.09459 R8 2.72872 0.00002 0.00013 0.00002 0.00015 2.72888 R9 2.53720 0.00001 0.00006 -0.00003 0.00003 2.53723 R10 2.03988 0.00000 0.00002 -0.00002 0.00001 2.03989 R11 2.82114 -0.00001 0.00000 -0.00002 -0.00003 2.82111 R12 2.04665 0.00000 0.00002 -0.00001 0.00001 2.04666 R13 2.08725 -0.00001 -0.00007 0.00000 -0.00007 2.08718 R14 3.55107 0.00001 0.00020 -0.00010 0.00010 3.55117 R15 2.04291 -0.00001 -0.00001 -0.00001 -0.00002 2.04289 R16 2.04475 0.00000 0.00000 0.00000 0.00000 2.04476 R17 2.04220 0.00000 -0.00001 0.00000 -0.00001 2.04219 R18 2.04072 -0.00001 -0.00001 -0.00001 -0.00002 2.04070 R19 3.21711 -0.00006 -0.00044 -0.00005 -0.00049 3.21662 R20 2.75124 0.00000 0.00000 0.00001 0.00001 2.75124 A1 1.96104 0.00000 -0.00002 0.00000 -0.00002 1.96102 A2 2.18218 0.00001 0.00006 0.00002 0.00008 2.18226 A3 2.13991 -0.00001 -0.00004 -0.00002 -0.00006 2.13984 A4 1.96107 0.00000 0.00003 -0.00002 0.00001 1.96108 A5 2.19194 -0.00001 -0.00004 -0.00001 -0.00005 2.19188 A6 2.13018 0.00001 0.00001 0.00004 0.00004 2.13022 A7 1.89807 0.00001 0.00003 -0.00002 0.00001 1.89808 A8 1.99526 0.00000 0.00010 0.00002 0.00012 1.99538 A9 1.89140 -0.00001 -0.00003 -0.00001 -0.00004 1.89136 A10 2.00202 0.00000 0.00010 0.00002 0.00011 2.00213 A11 1.86398 0.00000 -0.00011 0.00002 -0.00009 1.86389 A12 1.80351 0.00000 -0.00011 -0.00003 -0.00015 1.80337 A13 2.00672 0.00000 -0.00002 0.00000 -0.00002 2.00670 A14 2.07730 0.00001 0.00002 0.00002 0.00004 2.07734 A15 2.19885 0.00000 0.00000 -0.00002 -0.00002 2.19883 A16 2.02637 0.00000 0.00000 0.00000 0.00000 2.02637 A17 2.18554 0.00000 0.00005 -0.00001 0.00004 2.18558 A18 2.07126 0.00000 -0.00005 0.00001 -0.00004 2.07122 A19 1.92269 0.00000 -0.00006 -0.00006 -0.00011 1.92257 A20 1.97243 0.00000 0.00010 -0.00003 0.00007 1.97250 A21 1.81547 0.00000 -0.00010 0.00006 -0.00005 1.81543 A22 1.98922 0.00000 0.00012 0.00000 0.00011 1.98933 A23 1.82937 0.00000 0.00012 0.00002 0.00015 1.82951 A24 1.92111 0.00000 -0.00020 0.00002 -0.00018 1.92093 A25 2.15658 0.00000 -0.00005 -0.00001 -0.00006 2.15653 A26 2.15363 -0.00001 -0.00008 -0.00001 -0.00009 2.15355 A27 1.97290 0.00001 0.00012 0.00002 0.00014 1.97304 A28 2.15414 -0.00001 -0.00005 -0.00001 -0.00006 2.15408 A29 2.15744 -0.00001 -0.00008 0.00000 -0.00007 2.15737 A30 1.97147 0.00001 0.00012 0.00001 0.00014 1.97161 A31 1.69179 0.00000 -0.00006 -0.00001 -0.00006 1.69173 A32 1.86869 0.00000 -0.00012 0.00003 -0.00009 1.86861 A33 1.94227 0.00000 0.00022 -0.00006 0.00017 1.94243 A34 2.03422 0.00002 0.00018 0.00002 0.00020 2.03442 D1 -0.00251 0.00000 0.00014 0.00010 0.00024 -0.00227 D2 -3.14092 0.00001 0.00014 0.00007 0.00021 -3.14071 D3 3.12761 0.00000 0.00021 0.00015 0.00036 3.12797 D4 -0.01080 0.00000 0.00020 0.00013 0.00033 -0.01047 D5 -0.87264 0.00000 -0.00012 -0.00010 -0.00021 -0.87285 D6 -3.12012 -0.00001 -0.00030 -0.00002 -0.00032 -3.12044 D7 1.07978 0.00000 -0.00005 -0.00007 -0.00012 1.07967 D8 2.28011 0.00000 -0.00018 -0.00015 -0.00033 2.27978 D9 0.03263 0.00000 -0.00037 -0.00007 -0.00045 0.03219 D10 -2.05065 0.00000 -0.00012 -0.00012 -0.00024 -2.05089 D11 -0.00913 0.00000 -0.00003 0.00000 -0.00003 -0.00916 D12 -3.13176 0.00000 -0.00001 -0.00001 -0.00002 -3.13177 D13 3.11986 0.00000 0.00004 0.00006 0.00011 3.11996 D14 -0.00276 0.00000 0.00006 0.00006 0.00012 -0.00264 D15 0.88000 0.00000 -0.00008 -0.00002 -0.00010 0.87990 D16 -3.14073 0.00001 0.00016 0.00000 0.00016 -3.14056 D17 -1.14007 0.00001 0.00005 -0.00003 0.00002 -1.14005 D18 -2.26465 0.00000 -0.00007 0.00000 -0.00007 -2.26472 D19 -0.00219 0.00001 0.00016 0.00003 0.00019 -0.00200 D20 1.99846 0.00001 0.00006 -0.00001 0.00005 1.99852 D21 3.13007 0.00000 -0.00005 0.00004 -0.00001 3.13007 D22 0.00179 0.00000 0.00003 -0.00003 0.00000 0.00179 D23 -0.00805 0.00000 -0.00005 0.00001 -0.00004 -0.00809 D24 -3.13632 0.00000 0.00002 -0.00006 -0.00004 -3.13636 D25 -0.92811 0.00000 0.00002 -0.00008 -0.00006 -0.92817 D26 2.23908 0.00000 0.00006 -0.00019 -0.00013 2.23894 D27 3.09635 -0.00001 -0.00022 -0.00011 -0.00033 3.09603 D28 -0.01965 -0.00001 -0.00018 -0.00022 -0.00040 -0.02005 D29 1.10959 -0.00001 -0.00006 -0.00009 -0.00015 1.10944 D30 -2.00641 -0.00001 -0.00002 -0.00020 -0.00022 -2.00663 D31 0.99954 0.00000 -0.00032 0.00002 -0.00030 0.99924 D32 -1.04257 0.00000 -0.00028 0.00003 -0.00025 -1.04282 D33 3.12266 0.00000 -0.00028 0.00002 -0.00026 3.12240 D34 0.03620 0.00000 -0.00002 0.00005 0.00003 0.03623 D35 -3.11221 0.00000 0.00005 -0.00002 0.00003 -3.11218 D36 -3.13305 -0.00001 -0.00006 0.00018 0.00011 -3.13294 D37 0.00172 0.00000 0.00000 0.00011 0.00011 0.00183 D38 0.88542 0.00000 0.00004 0.00001 0.00005 0.88547 D39 3.12373 0.00000 0.00022 -0.00008 0.00014 3.12386 D40 -1.05798 0.00000 0.00012 -0.00004 0.00008 -1.05790 D41 -2.24982 0.00000 -0.00002 0.00007 0.00006 -2.24977 D42 -0.01152 0.00000 0.00016 -0.00002 0.00014 -0.01138 D43 2.08996 0.00000 0.00006 0.00002 0.00009 2.09004 D44 -1.08083 0.00000 -0.00022 0.00003 -0.00019 -1.08102 D45 0.92323 0.00000 -0.00004 -0.00002 -0.00006 0.92317 D46 0.93835 0.00000 -0.00028 0.00000 -0.00028 0.93807 D47 2.94241 0.00000 -0.00009 -0.00006 -0.00015 2.94226 D48 3.08447 0.00000 -0.00017 0.00002 -0.00015 3.08431 D49 -1.19465 0.00000 0.00001 -0.00003 -0.00002 -1.19468 D50 0.06182 0.00000 0.00036 0.00000 0.00036 0.06218 D51 -1.88227 0.00000 0.00046 -0.00002 0.00044 -1.88183 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000780 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-3.163296D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4844 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5098 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3353 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3333 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1084 -DE/DX = 0.0 ! ! R8 R(3,18) 1.444 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3426 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0795 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4929 -DE/DX = 0.0 ! ! R12 R(5,9) 1.083 -DE/DX = 0.0 ! ! R13 R(6,10) 1.1045 -DE/DX = 0.0 ! ! R14 R(6,17) 1.8791 -DE/DX = 0.0 ! ! R15 R(11,15) 1.0811 -DE/DX = 0.0 ! ! R16 R(11,16) 1.082 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0807 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0799 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7024 -DE/DX = -0.0001 ! ! R20 R(17,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.3592 -DE/DX = 0.0 ! ! A2 A(2,1,12) 125.0298 -DE/DX = 0.0 ! ! A3 A(6,1,12) 122.6076 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.3608 -DE/DX = 0.0 ! ! A5 A(1,2,11) 125.5888 -DE/DX = 0.0 ! ! A6 A(3,2,11) 122.0501 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.7512 -DE/DX = 0.0 ! ! A8 A(2,3,7) 114.3199 -DE/DX = 0.0 ! ! A9 A(2,3,18) 108.3693 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.7074 -DE/DX = 0.0 ! ! A11 A(4,3,18) 106.7981 -DE/DX = 0.0 ! ! A12 A(7,3,18) 103.3338 -DE/DX = 0.0 ! ! A13 A(3,4,5) 114.9766 -DE/DX = 0.0 ! ! A14 A(3,4,8) 119.0205 -DE/DX = 0.0 ! ! A15 A(5,4,8) 125.9846 -DE/DX = 0.0 ! ! A16 A(4,5,6) 116.1022 -DE/DX = 0.0 ! ! A17 A(4,5,9) 125.2222 -DE/DX = 0.0 ! ! A18 A(6,5,9) 118.6745 -DE/DX = 0.0 ! ! A19 A(1,6,5) 110.1619 -DE/DX = 0.0 ! ! A20 A(1,6,10) 113.0119 -DE/DX = 0.0 ! ! A21 A(1,6,17) 104.019 -DE/DX = 0.0 ! ! A22 A(5,6,10) 113.9738 -DE/DX = 0.0 ! ! A23 A(5,6,17) 104.8149 -DE/DX = 0.0 ! ! A24 A(10,6,17) 110.0713 -DE/DX = 0.0 ! ! A25 A(2,11,15) 123.5631 -DE/DX = 0.0 ! ! A26 A(2,11,16) 123.3942 -DE/DX = 0.0 ! ! A27 A(15,11,16) 113.0388 -DE/DX = 0.0 ! ! A28 A(1,12,13) 123.4231 -DE/DX = 0.0 ! ! A29 A(1,12,14) 123.6121 -DE/DX = 0.0 ! ! A30 A(13,12,14) 112.9571 -DE/DX = 0.0 ! ! A31 A(6,17,18) 96.9326 -DE/DX = 0.0 ! ! A32 A(6,17,19) 107.0682 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2837 -DE/DX = 0.0 ! ! A34 A(3,18,17) 116.552 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1437 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -179.9612 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 179.1986 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -0.6189 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -49.9985 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -178.7695 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 61.8669 -DE/DX = 0.0 ! ! D8 D(12,1,6,5) 130.6408 -DE/DX = 0.0 ! ! D9 D(12,1,6,10) 1.8698 -DE/DX = 0.0 ! ! D10 D(12,1,6,17) -117.4938 -DE/DX = 0.0 ! ! D11 D(2,1,12,13) -0.5232 -DE/DX = 0.0 ! ! D12 D(2,1,12,14) -179.4364 -DE/DX = 0.0 ! ! D13 D(6,1,12,13) 178.7547 -DE/DX = 0.0 ! ! D14 D(6,1,12,14) -0.1584 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 50.4202 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.9503 -DE/DX = 0.0 ! ! D17 D(1,2,3,18) -65.3213 -DE/DX = 0.0 ! ! D18 D(11,2,3,4) -129.7549 -DE/DX = 0.0 ! ! D19 D(11,2,3,7) -0.1254 -DE/DX = 0.0 ! ! D20 D(11,2,3,18) 114.5035 -DE/DX = 0.0 ! ! D21 D(1,2,11,15) 179.3399 -DE/DX = 0.0 ! ! D22 D(1,2,11,16) 0.1028 -DE/DX = 0.0 ! ! D23 D(3,2,11,15) -0.461 -DE/DX = 0.0 ! ! D24 D(3,2,11,16) -179.6981 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -53.1766 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 128.2896 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 177.408 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -1.1257 -DE/DX = 0.0 ! ! D29 D(18,3,4,5) 63.5748 -DE/DX = 0.0 ! ! D30 D(18,3,4,8) -114.9589 -DE/DX = 0.0 ! ! D31 D(2,3,18,17) 57.2695 -DE/DX = 0.0 ! ! D32 D(4,3,18,17) -59.7349 -DE/DX = 0.0 ! ! D33 D(7,3,18,17) 178.9154 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 2.0741 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) -178.3166 -DE/DX = 0.0 ! ! D36 D(8,4,5,6) -179.5105 -DE/DX = 0.0 ! ! D37 D(8,4,5,9) 0.0988 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.7308 -DE/DX = 0.0 ! ! D39 D(4,5,6,10) 178.9763 -DE/DX = 0.0 ! ! D40 D(4,5,6,17) -60.618 -DE/DX = 0.0 ! ! D41 D(9,5,6,1) -128.9054 -DE/DX = 0.0 ! ! D42 D(9,5,6,10) -0.6599 -DE/DX = 0.0 ! ! D43 D(9,5,6,17) 119.7458 -DE/DX = 0.0 ! ! D44 D(1,6,17,18) -61.9272 -DE/DX = 0.0 ! ! D45 D(1,6,17,19) 52.8973 -DE/DX = 0.0 ! ! D46 D(5,6,17,18) 53.7633 -DE/DX = 0.0 ! ! D47 D(5,6,17,19) 168.5878 -DE/DX = 0.0 ! ! D48 D(10,6,17,18) 176.7269 -DE/DX = 0.0 ! ! D49 D(10,6,17,19) -68.4486 -DE/DX = 0.0 ! ! D50 D(6,17,18,3) 3.542 -DE/DX = 0.0 ! ! D51 D(19,17,18,3) -107.8459 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026477 0.077983 -0.061714 2 6 0 0.440340 0.291329 -0.140793 3 6 0 0.797916 1.673634 -0.681466 4 6 0 0.020427 2.716082 0.094745 5 6 0 -1.306368 2.515748 0.140954 6 6 0 -1.808059 1.281158 -0.531943 7 1 0 1.886761 1.867386 -0.754975 8 1 0 0.551969 3.547425 0.532423 9 1 0 -2.020269 3.169558 0.626599 10 1 0 -2.901240 1.142029 -0.457314 11 6 0 1.373301 -0.595808 0.206089 12 6 0 -1.616288 -1.043490 0.359584 13 1 0 -1.070032 -1.918996 0.680474 14 1 0 -2.687153 -1.177078 0.399527 15 1 0 2.435044 -0.409125 0.125190 16 1 0 1.144633 -1.582469 0.586896 17 16 0 -1.304172 1.476322 -2.331718 18 8 0 0.351818 1.755425 -2.052370 19 8 0 -1.521617 0.190106 -2.978234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484359 0.000000 3 C 2.501720 1.526747 0.000000 4 C 2.842544 2.472090 1.514493 0.000000 5 C 2.462136 2.842254 2.411129 1.342629 0.000000 6 C 1.509840 2.487580 2.639602 2.407303 1.492883 7 H 3.488485 2.225603 1.108390 2.219350 3.379222 8 H 3.857657 3.326836 2.246131 1.079458 2.161254 9 H 3.319524 3.863637 3.448332 2.157070 1.083039 10 H 2.191673 3.462663 3.743876 3.364306 2.188298 11 C 2.506920 1.333325 2.503835 3.579285 4.106903 12 C 1.335316 2.502366 3.780863 4.108936 3.579389 13 H 2.130883 2.800222 4.272131 4.797513 4.473689 14 H 2.132080 3.497053 4.630422 4.751902 3.950999 15 H 3.500619 2.130781 2.769254 3.949458 4.749031 16 H 2.809184 2.129949 3.511576 4.470302 4.796005 17 S 2.680557 3.041000 2.679746 3.029734 2.682260 18 O 2.945542 2.409468 1.443977 2.375454 2.852778 19 O 2.960375 3.451173 3.585559 4.266340 3.896701 6 7 8 9 10 6 C 0.000000 7 H 3.747680 0.000000 8 H 3.440722 2.502318 0.000000 9 H 2.225603 4.343880 2.601550 0.000000 10 H 1.104523 4.851773 4.323212 2.462083 0.000000 11 C 3.766795 2.693438 4.236444 5.086368 4.661747 12 C 2.497114 4.689008 5.080129 4.240787 2.663628 13 H 3.500803 5.013964 5.703908 5.176798 3.744029 14 H 2.771888 5.614475 5.729790 4.403355 2.481585 15 H 4.614413 2.501560 4.400693 5.736567 5.587604 16 H 4.262693 3.775298 5.164304 5.709637 4.988222 17 S 1.879144 3.580657 3.992246 3.483028 2.485110 18 O 2.683597 2.012913 3.151583 3.847525 3.674622 19 O 2.693841 4.401499 5.281672 4.703256 3.027302 11 12 13 14 15 11 C 0.000000 12 C 3.026818 0.000000 13 H 2.818820 1.080684 0.000000 14 H 4.106408 1.079904 1.801237 0.000000 15 H 1.081061 4.107390 3.856633 5.186706 0.000000 16 H 1.082037 2.822208 2.242042 3.857725 1.804182 17 S 4.231200 3.699996 4.544921 4.051280 4.855208 18 O 3.416483 4.186273 4.794941 4.883310 3.710374 19 O 4.374714 3.559739 4.247161 3.825824 5.064137 16 17 18 19 16 H 0.000000 17 S 4.885812 0.000000 18 O 4.328489 1.702421 0.000000 19 O 4.791770 1.455891 2.610978 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 -0.851980 -0.822229 -0.542983 2 6 0 -1.376156 0.189142 0.408693 3 6 0 -0.459678 1.404378 0.527963 4 6 0 -0.139199 1.910838 -0.862894 5 6 0 0.349703 0.985879 -1.704369 6 6 0 0.458293 -0.401595 -1.164164 7 1 0 -0.820325 2.180742 1.232037 8 1 0 -0.291989 2.955463 -1.087934 9 1 0 0.657748 1.171393 -2.725969 10 1 0 0.847450 -1.136896 -1.890705 11 6 0 -2.509763 0.086991 1.103140 12 6 0 -1.442243 -1.985846 -0.826983 13 1 0 -2.369642 -2.308633 -0.375744 14 1 0 -1.035535 -2.709608 -1.517599 15 1 0 -2.855843 0.840684 1.796587 16 1 0 -3.172669 -0.765798 1.039020 17 16 0 1.629813 -0.257608 0.298024 18 8 0 0.788731 0.977030 1.114410 19 8 0 1.560012 -1.515900 1.027028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572168 1.1201190 0.9691269 ********************************************************************** 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 -- -1.17309 -1.11268 -1.03891 -1.01204 -0.98346 Alpha occ. eigenvalues -- -0.90308 -0.86572 -0.79887 -0.78179 -0.71131 Alpha occ. eigenvalues -- -0.64586 -0.63743 -0.61303 -0.59767 -0.55691 Alpha occ. eigenvalues -- -0.54780 -0.52786 -0.51910 -0.50480 -0.49427 Alpha occ. eigenvalues -- -0.47268 -0.46711 -0.45290 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39721 -0.38789 -0.36009 -0.32187 Alpha virt. eigenvalues -- -0.00886 -0.00173 0.01787 0.03445 0.04160 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11656 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13603 0.14834 0.18333 0.18880 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20383 0.20426 0.20693 0.20978 Alpha virt. eigenvalues -- 0.21183 0.21348 0.22117 0.22384 0.22813 Alpha virt. eigenvalues -- 0.23221 0.23515 0.26762 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.912317 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047108 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843472 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250147 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.095736 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.414598 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.851088 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835808 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850323 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.821068 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311805 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.360099 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.837229 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839191 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843082 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839302 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822591 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572371 19 O 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 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652664 Mulliken charges: 1 1 C 0.087683 2 C -0.047108 3 C 0.156528 4 C -0.250147 5 C -0.095736 6 C -0.414598 7 H 0.148912 8 H 0.164192 9 H 0.149677 10 H 0.178932 11 C -0.311805 12 C -0.360099 13 H 0.162771 14 H 0.160809 15 H 0.156918 16 H 0.160698 17 S 1.177409 18 O -0.572371 19 O -0.652664 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.087683 2 C -0.047108 3 C 0.305440 4 C -0.085955 5 C 0.053941 6 C -0.235666 11 C 0.005811 12 C -0.036519 17 S 1.177409 18 O -0.572371 19 O -0.652664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7556 Y= 1.5127 Z= -3.5036 Tot= 3.8903 N-N= 3.528236536101D+02 E-N=-6.337195279890D+02 KE=-3.453652265142D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|C8H8O2S1|SR2815|22-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.0264767125,0.0779826486,-0.0617139141|C,0.4403 397878,0.2913292333,-0.1407928871|C,0.7979159627,1.6736342342,-0.68146 56576|C,0.0204269188,2.7160819471,0.0947453791|C,-1.3063679817,2.51574 84551,0.1409542186|C,-1.8080589432,1.2811575432,-0.5319427606|H,1.8867 613526,1.8673857284,-0.754975256|H,0.5519685626,3.5474249226,0.5324226 013|H,-2.0202694773,3.1695582938,0.6265994591|H,-2.90124031,1.14202869 35,-0.457313615|C,1.3733013018,-0.5958078952,0.2060886374|C,-1.6162881 643,-1.0434895127,0.3595835669|H,-1.0700324086,-1.918996037,0.68047403 79|H,-2.6871534058,-1.1770775121,0.3995269705|H,2.4350443453,-0.409124 6529,0.1251901175|H,1.1446332111,-1.5824694781,0.5868960762|S,-1.30417 19393,1.4763224292,-2.3317181049|O,0.3518178394,1.75542512,-2.05236953 04|O,-1.5216173595,0.1901056489,-2.9782335689||Version=EM64W-G09RevD.0 1|State=1-A|HF=-0.0323588|RMSD=6.462e-009|RMSF=1.943e-005|Dipole=-0.42 76401,0.7999817,1.232781|PG=C01 [X(C8H8O2S1)]||@ IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 13:15:32 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_Product_OptFreq_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0264767125,0.0779826486,-0.0617139141 C,0,0.4403397878,0.2913292333,-0.1407928871 C,0,0.7979159627,1.6736342342,-0.6814656576 C,0,0.0204269188,2.7160819471,0.0947453791 C,0,-1.3063679817,2.5157484551,0.1409542186 C,0,-1.8080589432,1.2811575432,-0.5319427606 H,0,1.8867613526,1.8673857284,-0.754975256 H,0,0.5519685626,3.5474249226,0.5324226013 H,0,-2.0202694773,3.1695582938,0.6265994591 H,0,-2.90124031,1.1420286935,-0.457313615 C,0,1.3733013018,-0.5958078952,0.2060886374 C,0,-1.6162881643,-1.0434895127,0.3595835669 H,0,-1.0700324086,-1.918996037,0.6804740379 H,0,-2.6871534058,-1.1770775121,0.3995269705 H,0,2.4350443453,-0.4091246529,0.1251901175 H,0,1.1446332111,-1.5824694781,0.5868960762 S,0,-1.3041719393,1.4763224292,-2.3317181049 O,0,0.3518178394,1.75542512,-2.0523695304 O,0,-1.5216173595,0.1901056489,-2.9782335689 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4844 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5098 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.3353 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5267 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3333 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5145 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.1084 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.444 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3426 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0795 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4929 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.083 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.1045 calculate D2E/DX2 analytically ! ! R14 R(6,17) 1.8791 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.0811 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.082 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0799 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.7024 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4559 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.3592 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 125.0298 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 122.6076 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 112.3608 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 125.5888 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 122.0501 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.7512 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 114.3199 calculate D2E/DX2 analytically ! ! A9 A(2,3,18) 108.3693 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 114.7074 calculate D2E/DX2 analytically ! ! A11 A(4,3,18) 106.7981 calculate D2E/DX2 analytically ! ! A12 A(7,3,18) 103.3338 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 114.9766 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 119.0205 calculate D2E/DX2 analytically ! ! A15 A(5,4,8) 125.9846 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 116.1022 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 125.2222 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 118.6745 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 110.1619 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 113.0119 calculate D2E/DX2 analytically ! ! A21 A(1,6,17) 104.019 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 113.9738 calculate D2E/DX2 analytically ! ! A23 A(5,6,17) 104.8149 calculate D2E/DX2 analytically ! ! A24 A(10,6,17) 110.0713 calculate D2E/DX2 analytically ! ! A25 A(2,11,15) 123.5631 calculate D2E/DX2 analytically ! ! A26 A(2,11,16) 123.3942 calculate D2E/DX2 analytically ! ! A27 A(15,11,16) 113.0388 calculate D2E/DX2 analytically ! ! A28 A(1,12,13) 123.4231 calculate D2E/DX2 analytically ! ! A29 A(1,12,14) 123.6121 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 112.9571 calculate D2E/DX2 analytically ! ! A31 A(6,17,18) 96.9326 calculate D2E/DX2 analytically ! ! A32 A(6,17,19) 107.0682 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.2837 calculate D2E/DX2 analytically ! ! A34 A(3,18,17) 116.552 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1437 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -179.9612 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 179.1986 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) -0.6189 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -49.9985 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -178.7695 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 61.8669 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,5) 130.6408 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,10) 1.8698 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,17) -117.4938 calculate D2E/DX2 analytically ! ! D11 D(2,1,12,13) -0.5232 calculate D2E/DX2 analytically ! ! D12 D(2,1,12,14) -179.4364 calculate D2E/DX2 analytically ! ! D13 D(6,1,12,13) 178.7547 calculate D2E/DX2 analytically ! ! D14 D(6,1,12,14) -0.1584 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 50.4202 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.9503 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,18) -65.3213 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,4) -129.7549 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,7) -0.1254 calculate D2E/DX2 analytically ! ! D20 D(11,2,3,18) 114.5035 calculate D2E/DX2 analytically ! ! D21 D(1,2,11,15) 179.3399 calculate D2E/DX2 analytically ! ! D22 D(1,2,11,16) 0.1028 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,15) -0.461 calculate D2E/DX2 analytically ! ! D24 D(3,2,11,16) -179.6981 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -53.1766 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 128.2896 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 177.408 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -1.1257 calculate D2E/DX2 analytically ! ! D29 D(18,3,4,5) 63.5748 calculate D2E/DX2 analytically ! ! D30 D(18,3,4,8) -114.9589 calculate D2E/DX2 analytically ! ! D31 D(2,3,18,17) 57.2695 calculate D2E/DX2 analytically ! ! D32 D(4,3,18,17) -59.7349 calculate D2E/DX2 analytically ! ! D33 D(7,3,18,17) 178.9154 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 2.0741 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,9) -178.3166 calculate D2E/DX2 analytically ! ! D36 D(8,4,5,6) -179.5105 calculate D2E/DX2 analytically ! ! D37 D(8,4,5,9) 0.0988 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 50.7308 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,10) 178.9763 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,17) -60.618 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,1) -128.9054 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,10) -0.6599 calculate D2E/DX2 analytically ! ! D43 D(9,5,6,17) 119.7458 calculate D2E/DX2 analytically ! ! D44 D(1,6,17,18) -61.9272 calculate D2E/DX2 analytically ! ! D45 D(1,6,17,19) 52.8973 calculate D2E/DX2 analytically ! ! D46 D(5,6,17,18) 53.7633 calculate D2E/DX2 analytically ! ! D47 D(5,6,17,19) 168.5878 calculate D2E/DX2 analytically ! ! D48 D(10,6,17,18) 176.7269 calculate D2E/DX2 analytically ! ! D49 D(10,6,17,19) -68.4486 calculate D2E/DX2 analytically ! ! D50 D(6,17,18,3) 3.542 calculate D2E/DX2 analytically ! ! D51 D(19,17,18,3) -107.8459 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 -1.026477 0.077983 -0.061714 2 6 0 0.440340 0.291329 -0.140793 3 6 0 0.797916 1.673634 -0.681466 4 6 0 0.020427 2.716082 0.094745 5 6 0 -1.306368 2.515748 0.140954 6 6 0 -1.808059 1.281158 -0.531943 7 1 0 1.886761 1.867386 -0.754975 8 1 0 0.551969 3.547425 0.532423 9 1 0 -2.020269 3.169558 0.626599 10 1 0 -2.901240 1.142029 -0.457314 11 6 0 1.373301 -0.595808 0.206089 12 6 0 -1.616288 -1.043490 0.359584 13 1 0 -1.070032 -1.918996 0.680474 14 1 0 -2.687153 -1.177078 0.399527 15 1 0 2.435044 -0.409125 0.125190 16 1 0 1.144633 -1.582469 0.586896 17 16 0 -1.304172 1.476322 -2.331718 18 8 0 0.351818 1.755425 -2.052370 19 8 0 -1.521617 0.190106 -2.978234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484359 0.000000 3 C 2.501720 1.526747 0.000000 4 C 2.842544 2.472090 1.514493 0.000000 5 C 2.462136 2.842254 2.411129 1.342629 0.000000 6 C 1.509840 2.487580 2.639602 2.407303 1.492883 7 H 3.488485 2.225603 1.108390 2.219350 3.379222 8 H 3.857657 3.326836 2.246131 1.079458 2.161254 9 H 3.319524 3.863637 3.448332 2.157070 1.083039 10 H 2.191673 3.462663 3.743876 3.364306 2.188298 11 C 2.506920 1.333325 2.503835 3.579285 4.106903 12 C 1.335316 2.502366 3.780863 4.108936 3.579389 13 H 2.130883 2.800222 4.272131 4.797513 4.473689 14 H 2.132080 3.497053 4.630422 4.751902 3.950999 15 H 3.500619 2.130781 2.769254 3.949458 4.749031 16 H 2.809184 2.129949 3.511576 4.470302 4.796005 17 S 2.680557 3.041000 2.679746 3.029734 2.682260 18 O 2.945542 2.409468 1.443977 2.375454 2.852778 19 O 2.960375 3.451173 3.585559 4.266340 3.896701 6 7 8 9 10 6 C 0.000000 7 H 3.747680 0.000000 8 H 3.440722 2.502318 0.000000 9 H 2.225603 4.343880 2.601550 0.000000 10 H 1.104523 4.851773 4.323212 2.462083 0.000000 11 C 3.766795 2.693438 4.236444 5.086368 4.661747 12 C 2.497114 4.689008 5.080129 4.240787 2.663628 13 H 3.500803 5.013964 5.703908 5.176798 3.744029 14 H 2.771888 5.614475 5.729790 4.403355 2.481585 15 H 4.614413 2.501560 4.400693 5.736567 5.587604 16 H 4.262693 3.775298 5.164304 5.709637 4.988222 17 S 1.879144 3.580657 3.992246 3.483028 2.485110 18 O 2.683597 2.012913 3.151583 3.847525 3.674622 19 O 2.693841 4.401499 5.281672 4.703256 3.027302 11 12 13 14 15 11 C 0.000000 12 C 3.026818 0.000000 13 H 2.818820 1.080684 0.000000 14 H 4.106408 1.079904 1.801237 0.000000 15 H 1.081061 4.107390 3.856633 5.186706 0.000000 16 H 1.082037 2.822208 2.242042 3.857725 1.804182 17 S 4.231200 3.699996 4.544921 4.051280 4.855208 18 O 3.416483 4.186273 4.794941 4.883310 3.710374 19 O 4.374714 3.559739 4.247161 3.825824 5.064137 16 17 18 19 16 H 0.000000 17 S 4.885812 0.000000 18 O 4.328489 1.702421 0.000000 19 O 4.791770 1.455891 2.610978 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 -0.851980 -0.822229 -0.542983 2 6 0 -1.376156 0.189142 0.408693 3 6 0 -0.459678 1.404378 0.527963 4 6 0 -0.139199 1.910838 -0.862894 5 6 0 0.349703 0.985879 -1.704369 6 6 0 0.458293 -0.401595 -1.164164 7 1 0 -0.820325 2.180742 1.232037 8 1 0 -0.291989 2.955463 -1.087934 9 1 0 0.657748 1.171393 -2.725969 10 1 0 0.847450 -1.136896 -1.890705 11 6 0 -2.509763 0.086991 1.103140 12 6 0 -1.442243 -1.985846 -0.826983 13 1 0 -2.369642 -2.308633 -0.375744 14 1 0 -1.035535 -2.709608 -1.517599 15 1 0 -2.855843 0.840684 1.796587 16 1 0 -3.172669 -0.765798 1.039020 17 16 0 1.629813 -0.257608 0.298024 18 8 0 0.788731 0.977030 1.114410 19 8 0 1.560012 -1.515900 1.027028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572168 1.1201190 0.9691269 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 352.8236536101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_Product_OptFreq_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) = -0.323588430202E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=4.00D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17309 -1.11268 -1.03891 -1.01204 -0.98346 Alpha occ. eigenvalues -- -0.90308 -0.86572 -0.79887 -0.78179 -0.71131 Alpha occ. eigenvalues -- -0.64586 -0.63743 -0.61303 -0.59767 -0.55691 Alpha occ. eigenvalues -- -0.54780 -0.52786 -0.51910 -0.50480 -0.49427 Alpha occ. eigenvalues -- -0.47268 -0.46711 -0.45290 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39721 -0.38789 -0.36009 -0.32187 Alpha virt. eigenvalues -- -0.00886 -0.00173 0.01787 0.03445 0.04160 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11656 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13603 0.14834 0.18333 0.18880 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20383 0.20426 0.20693 0.20978 Alpha virt. eigenvalues -- 0.21183 0.21348 0.22117 0.22384 0.22813 Alpha virt. eigenvalues -- 0.23221 0.23515 0.26762 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.912317 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047108 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843472 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250147 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.095736 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.414598 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.851088 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835808 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850323 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.821068 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311805 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.360099 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.837229 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839191 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843082 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839302 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822591 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572371 19 O 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 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652664 Mulliken charges: 1 1 C 0.087683 2 C -0.047108 3 C 0.156528 4 C -0.250147 5 C -0.095736 6 C -0.414598 7 H 0.148912 8 H 0.164192 9 H 0.149677 10 H 0.178932 11 C -0.311805 12 C -0.360099 13 H 0.162771 14 H 0.160809 15 H 0.156918 16 H 0.160698 17 S 1.177409 18 O -0.572371 19 O -0.652664 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.087683 2 C -0.047108 3 C 0.305440 4 C -0.085955 5 C 0.053941 6 C -0.235667 11 C 0.005811 12 C -0.036519 17 S 1.177409 18 O -0.572371 19 O -0.652664 APT charges: 1 1 C 0.177760 2 C -0.046801 3 C 0.368575 4 C -0.365382 5 C -0.051778 6 C -0.547104 7 H 0.104669 8 H 0.202655 9 H 0.173215 10 H 0.170819 11 C -0.393397 12 C -0.468776 13 H 0.175474 14 H 0.205938 15 H 0.202106 16 H 0.170112 17 S 1.409576 18 O -0.773018 19 O -0.714637 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177760 2 C -0.046801 3 C 0.473244 4 C -0.162727 5 C 0.121437 6 C -0.376285 11 C -0.021180 12 C -0.087364 17 S 1.409576 18 O -0.773018 19 O -0.714637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7556 Y= 1.5127 Z= -3.5036 Tot= 3.8903 N-N= 3.528236536101D+02 E-N=-6.337195280064D+02 KE=-3.453652264903D+01 Exact polarizability: 89.177 -7.483 110.088 -9.824 12.793 79.802 Approx polarizability: 63.264 -7.822 92.952 -9.997 9.844 63.868 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 --- -0.4099 -0.0801 -0.0230 0.7328 2.1207 2.6195 Low frequencies --- 55.7537 111.1442 177.5661 Diagonal vibrational polarizability: 31.2354530 11.5885765 24.3949851 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 55.7537 111.1442 177.5661 Red. masses -- 4.0858 6.3266 5.3453 Frc consts -- 0.0075 0.0460 0.0993 IR Inten -- 0.3186 4.3204 4.9800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.06 0.10 0.01 0.00 -0.03 0.05 -0.03 2 6 0.06 -0.04 0.03 0.07 0.00 0.00 -0.06 0.07 -0.08 3 6 -0.01 0.02 -0.06 0.02 0.03 0.00 -0.08 0.08 -0.13 4 6 -0.02 -0.03 -0.08 -0.04 0.09 0.01 0.16 0.04 -0.08 5 6 0.03 -0.04 -0.04 -0.02 0.13 -0.02 0.16 0.00 -0.04 6 6 0.04 -0.02 0.00 0.02 0.11 -0.09 -0.01 0.01 -0.02 7 1 -0.04 0.03 -0.10 0.03 -0.01 0.04 -0.11 0.14 -0.21 8 1 -0.04 -0.04 -0.11 -0.07 0.09 0.04 0.31 0.06 -0.10 9 1 0.06 -0.06 -0.03 -0.04 0.17 -0.02 0.30 -0.02 0.00 10 1 0.07 -0.04 0.04 0.03 0.16 -0.14 0.00 -0.04 0.04 11 6 0.19 -0.16 0.23 0.09 -0.06 0.02 0.11 -0.06 0.18 12 6 -0.11 0.10 -0.23 0.27 -0.12 0.18 0.05 -0.03 0.13 13 1 -0.16 0.14 -0.30 0.37 -0.24 0.31 0.07 -0.03 0.17 14 1 -0.16 0.15 -0.30 0.33 -0.13 0.22 0.11 -0.10 0.24 15 1 0.24 -0.21 0.30 0.07 -0.08 0.04 0.16 -0.08 0.23 16 1 0.26 -0.23 0.33 0.12 -0.09 0.02 0.21 -0.15 0.36 17 16 -0.02 0.00 0.05 -0.05 -0.07 0.00 -0.09 0.04 0.06 18 8 0.02 0.09 -0.05 0.08 0.07 -0.09 -0.22 -0.07 0.09 19 8 -0.12 0.05 0.12 -0.41 -0.07 -0.02 0.09 -0.12 -0.21 4 5 6 A A A Frequencies -- 226.4230 293.3155 302.7654 Red. masses -- 7.0793 6.4256 3.2766 Frc consts -- 0.2138 0.3257 0.1770 IR Inten -- 14.5721 5.3012 5.4803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.11 0.03 -0.10 0.04 0.00 -0.05 0.00 2 6 -0.04 0.00 -0.08 0.10 -0.08 0.04 0.02 -0.03 -0.01 3 6 0.02 -0.04 0.02 0.06 -0.05 0.07 0.05 -0.03 0.01 4 6 0.22 0.06 0.10 0.20 -0.10 0.07 0.02 -0.05 0.00 5 6 0.10 0.08 0.02 0.02 -0.12 -0.01 -0.13 -0.06 -0.07 6 6 -0.11 -0.01 -0.13 0.00 -0.10 0.00 0.00 -0.01 -0.01 7 1 -0.01 -0.07 0.04 -0.07 -0.02 -0.03 0.01 -0.01 -0.03 8 1 0.46 0.13 0.23 0.40 -0.06 0.11 0.01 -0.05 0.01 9 1 0.21 0.15 0.07 -0.03 -0.12 -0.03 -0.32 -0.10 -0.14 10 1 -0.17 0.03 -0.20 0.05 -0.16 0.08 0.05 -0.02 0.03 11 6 0.04 -0.09 0.04 0.00 -0.12 -0.12 0.06 0.22 0.09 12 6 -0.01 -0.08 0.09 -0.18 -0.01 0.07 0.13 -0.08 -0.15 13 1 0.06 -0.11 0.21 -0.20 0.16 0.16 0.14 -0.24 -0.26 14 1 -0.02 -0.13 0.13 -0.38 -0.08 0.04 0.28 0.04 -0.20 15 1 0.10 -0.15 0.14 -0.13 -0.16 -0.15 0.27 0.37 0.03 16 1 0.05 -0.10 0.03 0.04 -0.14 -0.26 -0.10 0.35 0.25 17 16 -0.04 -0.02 -0.19 0.02 0.19 -0.03 -0.01 0.05 -0.01 18 8 -0.07 -0.15 0.07 0.04 0.08 0.17 -0.06 -0.09 0.15 19 8 -0.01 0.27 0.31 -0.24 0.09 -0.22 -0.07 0.05 -0.01 7 8 9 A A A Frequencies -- 345.4396 363.7225 392.4525 Red. masses -- 3.5127 6.8713 2.6573 Frc consts -- 0.2470 0.5356 0.2411 IR Inten -- 0.8934 35.0698 2.5079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.05 0.11 0.13 0.11 -0.05 0.08 0.13 2 6 -0.09 -0.08 0.07 -0.11 0.06 0.06 -0.05 0.11 0.10 3 6 -0.09 -0.06 0.01 -0.05 -0.03 -0.03 0.03 0.08 0.00 4 6 0.02 -0.03 0.05 -0.16 -0.11 -0.10 0.13 0.00 -0.02 5 6 0.23 0.00 0.13 0.13 -0.02 -0.02 -0.06 -0.08 -0.05 6 6 -0.04 -0.04 0.06 0.17 0.01 0.06 -0.06 -0.02 0.06 7 1 -0.09 -0.07 0.02 0.11 0.05 -0.03 0.09 0.14 -0.04 8 1 0.13 -0.01 0.07 -0.51 -0.18 -0.21 0.30 0.02 -0.03 9 1 0.60 0.06 0.26 0.20 -0.02 0.01 -0.18 -0.18 -0.10 10 1 -0.11 -0.06 0.04 0.03 -0.06 0.04 -0.13 -0.10 0.09 11 6 -0.09 0.10 0.10 -0.10 -0.02 0.08 -0.10 -0.12 0.00 12 6 0.05 -0.08 -0.09 0.02 0.19 0.07 0.14 0.05 -0.08 13 1 0.06 -0.24 -0.19 -0.06 0.32 0.00 0.13 -0.20 -0.27 14 1 0.19 0.03 -0.14 0.01 0.11 0.15 0.37 0.22 -0.13 15 1 0.02 0.21 0.05 -0.17 -0.01 0.03 -0.35 -0.25 0.01 16 1 -0.20 0.18 0.20 0.00 -0.10 0.14 0.10 -0.27 -0.14 17 16 0.01 0.03 -0.05 0.19 0.01 -0.10 -0.02 -0.02 -0.03 18 8 0.04 0.10 -0.13 -0.16 -0.26 0.04 0.02 0.01 0.00 19 8 -0.04 0.02 -0.07 -0.19 0.07 -0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 445.4432 470.6235 512.2156 Red. masses -- 3.3252 2.9836 3.6160 Frc consts -- 0.3887 0.3894 0.5590 IR Inten -- 12.1966 7.9438 10.0288 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.05 0.14 0.08 -0.13 0.12 0.02 -0.09 0.05 2 6 0.15 -0.08 0.17 -0.01 -0.05 -0.01 0.08 0.11 -0.12 3 6 -0.01 0.04 0.00 -0.07 0.02 -0.10 0.01 0.16 0.05 4 6 -0.03 -0.03 -0.04 0.11 0.17 0.02 -0.09 0.08 0.03 5 6 0.09 0.03 -0.02 -0.12 0.05 0.02 0.00 -0.05 0.21 6 6 0.02 0.00 -0.08 -0.01 0.05 0.05 0.04 -0.10 0.14 7 1 -0.05 0.09 -0.08 -0.07 -0.05 -0.03 -0.02 0.10 0.08 8 1 -0.11 -0.04 -0.07 0.44 0.24 0.13 -0.24 0.01 -0.19 9 1 0.24 0.09 0.03 -0.20 -0.02 -0.02 0.02 -0.13 0.20 10 1 -0.04 0.02 -0.13 -0.01 0.11 -0.02 0.01 -0.04 0.04 11 6 0.01 0.03 -0.05 0.00 0.01 0.00 0.14 0.00 -0.07 12 6 0.01 0.07 -0.01 -0.06 -0.03 -0.02 -0.01 -0.05 -0.03 13 1 0.18 -0.05 0.24 -0.09 0.04 -0.03 -0.27 0.13 -0.45 14 1 -0.28 0.29 -0.42 -0.18 0.01 -0.13 0.24 -0.22 0.28 15 1 -0.23 0.23 -0.39 -0.19 0.27 -0.36 0.02 0.01 -0.14 16 1 0.12 -0.06 0.09 0.18 -0.16 0.40 0.31 -0.14 0.04 17 16 -0.13 -0.03 -0.05 0.09 -0.01 0.02 -0.04 -0.03 -0.10 18 8 -0.07 0.00 0.05 -0.08 -0.06 -0.11 -0.05 0.03 0.04 19 8 0.05 0.01 0.02 -0.03 -0.01 0.01 -0.01 0.01 -0.03 13 14 15 A A A Frequencies -- 562.0357 614.5723 618.2559 Red. masses -- 2.7383 1.8408 1.2961 Frc consts -- 0.5096 0.4096 0.2919 IR Inten -- 9.0161 6.2830 5.1492 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.05 0.00 0.00 0.05 -0.06 0.03 -0.03 0.05 2 6 -0.05 -0.03 -0.02 -0.01 0.07 -0.07 0.05 -0.03 0.04 3 6 -0.10 -0.04 0.06 -0.06 0.06 0.05 -0.02 0.03 -0.03 4 6 0.07 -0.08 0.11 0.00 -0.03 0.07 0.02 0.06 -0.02 5 6 -0.06 -0.06 0.00 -0.04 -0.09 0.10 -0.02 0.00 0.02 6 6 0.14 -0.06 -0.07 0.04 -0.10 -0.02 0.02 0.00 0.04 7 1 -0.13 -0.06 0.07 -0.01 0.02 0.12 -0.05 0.04 -0.05 8 1 0.32 -0.02 0.19 0.08 -0.04 -0.01 0.11 0.07 -0.03 9 1 -0.24 0.02 -0.04 -0.12 -0.05 0.08 -0.02 -0.05 0.01 10 1 0.14 -0.04 -0.08 0.06 -0.10 0.00 0.01 0.02 0.02 11 6 -0.03 0.02 0.04 0.04 0.01 -0.01 0.01 0.00 -0.01 12 6 0.06 0.12 0.03 0.03 0.03 0.00 0.00 0.00 0.00 13 1 -0.21 0.48 -0.25 0.38 -0.27 0.52 0.02 -0.02 0.04 14 1 0.16 -0.16 0.39 -0.28 0.29 -0.45 -0.07 0.05 -0.10 15 1 0.12 0.08 0.07 0.03 0.01 -0.01 0.34 -0.29 0.47 16 1 -0.14 0.11 0.10 0.09 -0.03 0.05 -0.34 0.32 -0.54 17 16 -0.07 -0.01 -0.02 0.02 0.01 0.01 0.00 -0.01 -0.01 18 8 -0.02 0.05 -0.09 -0.03 -0.02 -0.07 -0.06 -0.01 -0.03 19 8 0.02 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 630.2693 697.9756 751.3051 Red. masses -- 6.4585 3.5304 4.7997 Frc consts -- 1.5116 1.0133 1.5962 IR Inten -- 59.8252 47.3660 3.1247 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.07 0.03 -0.02 -0.01 0.18 -0.17 0.28 2 6 -0.09 -0.06 -0.04 -0.10 -0.03 -0.09 -0.21 0.17 -0.27 3 6 -0.07 0.00 0.00 0.09 -0.11 -0.04 0.04 -0.02 0.01 4 6 0.04 0.00 -0.02 0.06 0.05 -0.03 -0.03 -0.05 0.02 5 6 -0.02 0.02 -0.05 0.04 0.03 0.00 0.01 0.04 -0.06 6 6 0.07 0.04 0.06 0.15 0.10 0.28 -0.05 -0.01 -0.15 7 1 -0.47 0.05 -0.25 0.09 -0.15 0.01 0.08 -0.05 0.06 8 1 0.07 0.02 0.01 -0.27 -0.01 -0.04 -0.13 -0.05 0.06 9 1 -0.25 -0.07 -0.13 -0.35 -0.26 -0.16 0.25 0.22 0.05 10 1 0.04 0.06 -0.01 0.30 0.07 0.34 -0.16 0.04 -0.23 11 6 -0.06 -0.01 0.04 -0.05 -0.03 0.03 -0.02 -0.01 0.04 12 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.02 13 1 0.16 -0.04 0.33 0.14 -0.01 0.32 -0.03 -0.02 -0.07 14 1 -0.24 0.05 -0.17 -0.28 0.06 -0.20 -0.21 0.19 -0.34 15 1 0.05 0.10 -0.01 0.04 0.03 0.02 0.20 -0.22 0.37 16 1 -0.12 0.03 0.22 -0.07 -0.02 0.18 -0.02 -0.01 0.02 17 16 0.12 -0.15 -0.12 -0.12 0.01 -0.05 -0.01 0.01 0.02 18 8 -0.10 0.37 0.26 0.09 -0.04 -0.03 0.09 0.03 0.07 19 8 0.00 -0.09 0.03 0.01 0.03 -0.02 0.01 0.00 0.01 19 20 21 A A A Frequencies -- 821.2898 837.6028 864.4419 Red. masses -- 2.3205 3.9150 1.8649 Frc consts -- 0.9222 1.6183 0.8211 IR Inten -- 14.0243 3.1258 15.1271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.05 0.06 0.08 -0.05 0.02 -0.07 -0.07 2 6 0.06 0.00 -0.09 -0.05 -0.08 0.00 -0.03 0.06 0.05 3 6 -0.05 -0.10 0.00 0.08 -0.07 -0.16 -0.01 0.11 0.05 4 6 -0.09 -0.10 0.00 -0.09 0.20 -0.12 -0.07 -0.03 -0.03 5 6 -0.07 -0.01 -0.07 -0.13 -0.09 0.18 -0.05 0.00 -0.06 6 6 -0.07 0.08 0.14 -0.03 -0.14 -0.06 0.09 0.04 0.03 7 1 -0.12 -0.14 0.01 0.05 -0.12 -0.12 0.19 0.18 0.05 8 1 0.51 0.06 0.33 0.35 0.25 -0.12 0.51 0.08 0.08 9 1 0.52 0.03 0.12 0.43 -0.13 0.32 0.41 0.12 0.10 10 1 -0.06 -0.03 0.24 -0.04 -0.08 -0.12 0.33 0.07 0.11 11 6 0.12 0.00 -0.08 -0.07 -0.05 0.02 -0.05 0.03 0.06 12 6 0.02 0.08 0.04 0.08 0.10 0.00 0.00 -0.09 -0.05 13 1 0.04 -0.03 -0.01 0.08 0.24 0.14 -0.02 0.13 0.12 14 1 0.13 0.20 -0.02 -0.02 0.01 0.05 -0.27 -0.27 0.00 15 1 0.20 0.07 -0.10 0.09 0.09 -0.03 -0.24 -0.10 0.09 16 1 0.12 0.00 -0.01 -0.22 0.07 0.18 0.06 -0.06 -0.07 17 16 0.00 -0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.01 -0.01 18 8 0.00 0.00 0.00 0.11 -0.01 0.12 0.03 -0.03 0.02 19 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 932.0253 948.8356 966.8539 Red. masses -- 1.7882 1.5848 1.5875 Frc consts -- 0.9152 0.8406 0.8744 IR Inten -- 7.2976 9.8235 3.1880 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.03 0.01 -0.01 -0.01 0.00 -0.01 2 6 -0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 -0.01 0.01 3 6 -0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 -0.02 0.00 4 6 0.05 -0.02 0.00 0.06 -0.01 0.03 0.12 0.04 0.05 5 6 -0.01 -0.02 -0.04 -0.03 -0.03 0.01 -0.14 -0.02 -0.05 6 6 -0.08 0.05 0.03 -0.12 0.02 0.05 0.06 -0.02 -0.01 7 1 0.11 0.15 0.11 -0.09 -0.07 -0.03 -0.05 -0.03 -0.01 8 1 -0.13 -0.10 -0.26 -0.30 -0.08 -0.03 -0.53 -0.09 -0.12 9 1 0.18 -0.05 0.01 0.13 -0.10 0.05 0.63 0.19 0.23 10 1 -0.12 -0.01 0.05 -0.26 -0.02 -0.01 0.26 0.00 0.09 11 6 -0.03 -0.12 -0.05 0.02 0.06 0.02 -0.01 0.01 0.01 12 6 0.03 0.00 -0.02 0.11 0.00 -0.08 -0.04 0.01 0.03 13 1 0.01 0.18 0.08 0.05 0.52 0.26 -0.01 -0.19 -0.09 14 1 -0.11 -0.10 0.02 -0.37 -0.33 0.06 0.14 0.13 -0.02 15 1 0.47 0.26 -0.15 -0.21 -0.13 0.07 -0.06 -0.02 0.01 16 1 -0.41 0.20 0.38 0.21 -0.09 -0.19 0.02 -0.01 -0.03 17 16 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 18 8 0.02 -0.03 -0.01 -0.03 0.01 -0.02 -0.03 0.02 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 1029.6436 1036.0402 1042.0278 Red. masses -- 1.3833 3.1337 1.4174 Frc consts -- 0.8641 1.9818 0.9068 IR Inten -- 15.1809 65.6693 133.4541 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.04 -0.02 0.00 0.02 0.00 0.01 -0.01 2 6 -0.01 0.01 -0.02 -0.03 0.06 -0.01 -0.02 0.01 -0.04 3 6 -0.02 0.01 -0.01 0.29 -0.08 0.07 -0.06 0.01 0.01 4 6 0.01 -0.01 0.00 -0.05 0.00 -0.01 0.01 0.02 -0.01 5 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 0.00 -0.01 6 6 0.01 0.01 0.01 0.04 -0.06 0.01 -0.01 0.01 -0.01 7 1 -0.03 -0.01 0.00 0.45 0.13 0.00 -0.10 -0.11 0.11 8 1 -0.01 -0.01 -0.04 0.08 0.11 0.44 -0.01 -0.01 -0.12 9 1 0.01 0.00 0.00 0.09 0.04 0.03 -0.02 -0.05 -0.03 10 1 -0.05 0.04 -0.06 -0.15 -0.06 -0.09 0.06 -0.03 0.06 11 6 0.03 -0.02 0.04 0.02 -0.10 0.05 0.08 -0.05 0.12 12 6 -0.09 0.07 -0.12 0.01 -0.02 -0.03 0.02 -0.02 0.04 13 1 0.34 -0.30 0.49 0.03 0.06 0.08 -0.10 0.07 -0.16 14 1 0.34 -0.28 0.50 -0.09 -0.10 0.02 -0.08 0.11 -0.15 15 1 -0.10 0.07 -0.13 -0.01 0.26 -0.33 -0.37 0.26 -0.45 16 1 -0.08 0.08 -0.15 -0.32 0.20 -0.06 -0.28 0.27 -0.52 17 16 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 18 8 0.02 -0.01 0.01 -0.19 0.08 -0.08 0.04 -0.01 0.02 19 8 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1060.8610 1073.9861 1091.9191 Red. masses -- 2.0665 2.3475 1.9651 Frc consts -- 1.3703 1.5953 1.3805 IR Inten -- 9.5195 139.0472 118.4923 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 0.01 0.03 0.00 0.00 -0.03 2 6 0.00 -0.02 0.00 0.01 0.03 0.02 -0.01 -0.01 -0.01 3 6 -0.01 -0.02 0.15 -0.01 0.01 -0.12 0.03 -0.02 0.02 4 6 -0.01 0.12 -0.10 -0.01 -0.03 0.08 0.01 -0.04 -0.01 5 6 0.03 0.04 -0.09 0.01 0.04 0.01 -0.03 -0.04 0.03 6 6 -0.01 -0.09 -0.03 -0.02 -0.06 -0.02 0.06 0.06 0.04 7 1 -0.02 -0.44 0.60 0.10 0.26 -0.33 0.11 0.02 0.03 8 1 0.00 0.13 -0.01 -0.14 0.02 0.32 0.11 -0.06 -0.20 9 1 0.08 -0.27 -0.13 -0.16 0.39 0.03 0.11 -0.17 0.04 10 1 0.05 -0.35 0.27 0.23 -0.34 0.42 -0.45 0.43 -0.64 11 6 -0.01 0.03 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.01 12 6 0.00 0.01 -0.01 0.03 -0.01 -0.02 -0.01 -0.01 0.03 13 1 0.03 0.00 0.04 0.00 0.13 0.05 -0.05 -0.06 -0.09 14 1 0.02 -0.03 0.04 -0.10 -0.09 0.00 -0.01 0.08 -0.08 15 1 -0.01 -0.08 0.10 0.10 0.08 -0.08 -0.05 -0.01 -0.01 16 1 0.10 -0.07 0.06 -0.11 0.07 0.01 0.02 -0.01 -0.03 17 16 0.00 0.05 -0.02 0.00 0.09 -0.06 -0.01 0.09 -0.04 18 8 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 19 8 0.00 -0.10 0.05 -0.01 -0.18 0.10 0.00 -0.15 0.09 31 32 33 A A A Frequencies -- 1118.5056 1145.9446 1195.5054 Red. masses -- 1.7412 1.1682 1.4576 Frc consts -- 1.2834 0.9039 1.2274 IR Inten -- 52.3707 3.5642 6.0043 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 -0.05 0.01 0.04 0.09 -0.02 -0.07 2 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.03 -0.12 -0.04 3 6 0.08 -0.03 0.01 0.06 0.01 -0.03 -0.03 0.01 -0.01 4 6 0.00 -0.04 0.00 -0.01 -0.02 0.02 0.01 0.00 0.02 5 6 0.02 -0.06 0.08 -0.01 -0.01 0.00 0.00 0.02 0.00 6 6 -0.14 0.10 -0.06 0.05 0.03 0.01 -0.04 0.00 0.04 7 1 0.16 -0.04 0.08 -0.12 -0.30 0.22 0.71 0.30 0.06 8 1 0.17 -0.10 -0.39 0.22 -0.09 -0.51 0.01 -0.01 -0.09 9 1 -0.09 -0.08 0.03 -0.12 0.62 0.08 -0.04 0.10 0.00 10 1 0.73 0.29 0.21 -0.22 -0.21 0.10 -0.32 -0.31 0.18 11 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.02 12 6 -0.01 0.03 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.03 13 1 0.00 0.01 0.00 0.00 0.04 0.03 0.00 -0.10 -0.06 14 1 0.12 0.07 0.03 -0.06 -0.06 0.01 0.15 0.14 -0.01 15 1 -0.04 -0.03 0.03 -0.01 -0.01 0.01 -0.15 -0.08 0.05 16 1 0.03 -0.02 -0.01 0.01 -0.01 -0.01 0.12 -0.06 -0.12 17 16 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 -0.06 0.03 -0.02 -0.02 0.01 0.00 -0.01 0.03 0.01 19 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1198.6195 1225.2656 1258.0724 Red. masses -- 1.5037 2.2686 1.8262 Frc consts -- 1.2728 2.0066 1.7030 IR Inten -- 20.5928 13.9109 41.9235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.03 0.06 -0.01 -0.05 -0.01 0.00 0.02 2 6 0.03 0.06 0.05 -0.02 -0.09 -0.02 0.01 0.04 0.02 3 6 -0.10 -0.02 -0.13 0.13 0.21 -0.13 0.01 -0.02 -0.05 4 6 0.03 -0.02 0.01 -0.03 -0.08 0.06 -0.01 -0.01 0.06 5 6 0.00 -0.03 0.00 0.01 -0.02 -0.01 -0.02 -0.04 0.07 6 6 0.02 0.00 0.00 -0.05 0.01 0.03 0.08 0.19 -0.13 7 1 0.61 -0.29 0.58 -0.33 -0.45 0.35 0.01 -0.05 0.01 8 1 -0.11 -0.01 0.16 -0.12 0.03 0.54 0.01 -0.03 -0.02 9 1 -0.03 0.02 0.00 0.04 -0.13 -0.01 0.14 -0.61 0.00 10 1 0.13 0.22 -0.16 -0.06 0.02 -0.01 -0.27 -0.47 0.34 11 6 0.01 -0.02 -0.02 -0.03 0.02 0.03 0.00 -0.01 -0.01 12 6 0.01 -0.02 -0.02 -0.02 0.02 0.02 -0.02 -0.02 0.00 13 1 0.00 0.05 0.02 0.00 -0.02 -0.02 -0.02 -0.21 -0.13 14 1 -0.07 -0.07 0.01 0.13 0.12 -0.01 -0.17 -0.16 0.04 15 1 0.14 0.07 -0.03 -0.23 -0.14 0.08 0.06 0.04 -0.01 16 1 -0.03 0.02 0.01 -0.09 0.05 0.05 -0.02 0.01 0.01 17 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.04 0.04 -0.01 -0.01 0.00 -0.01 0.01 0.00 19 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.3222 1312.7186 1330.4697 Red. masses -- 2.2542 2.4266 1.1570 Frc consts -- 2.2838 2.4637 1.2066 IR Inten -- 16.4213 0.2504 18.1630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.18 -0.03 -0.14 -0.04 -0.03 0.01 2 6 0.00 0.00 0.00 0.06 0.20 0.08 0.04 0.02 -0.01 3 6 0.03 0.01 -0.09 -0.02 -0.08 -0.03 -0.02 -0.02 0.01 4 6 -0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 5 6 -0.02 0.20 -0.07 0.00 0.04 -0.01 0.00 -0.01 0.01 6 6 0.01 -0.13 0.02 -0.09 -0.04 0.08 0.03 0.03 -0.02 7 1 0.04 -0.01 -0.03 -0.13 -0.15 0.02 0.06 0.04 -0.02 8 1 0.22 -0.13 -0.59 0.05 -0.05 -0.20 -0.01 0.00 0.00 9 1 0.18 -0.60 -0.12 -0.05 0.11 0.00 0.01 -0.03 0.00 10 1 0.09 0.03 -0.06 -0.16 -0.07 0.04 -0.05 -0.07 0.04 11 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.04 0.00 -0.03 12 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 -0.02 -0.05 -0.01 13 1 0.00 0.15 0.10 0.03 -0.42 -0.26 -0.05 0.43 0.28 14 1 0.08 0.06 -0.03 -0.14 -0.11 0.03 0.39 0.27 -0.10 15 1 0.04 0.02 -0.01 -0.24 -0.17 0.06 -0.38 -0.29 0.08 16 1 0.01 -0.02 -0.03 -0.37 0.26 0.41 -0.28 0.23 0.33 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8228 1737.0409 1790.8485 Red. masses -- 1.4496 8.5747 9.7416 Frc consts -- 1.5584 15.2436 18.4076 IR Inten -- 40.2338 6.4158 6.4828 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 -0.08 0.00 -0.01 -0.01 0.29 0.54 0.12 2 6 -0.01 0.09 0.07 0.00 0.01 0.00 -0.25 -0.07 0.12 3 6 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.21 0.37 0.40 0.00 0.01 0.00 5 6 0.00 -0.01 0.01 0.21 -0.44 -0.33 0.00 -0.02 0.00 6 6 -0.01 0.02 0.01 -0.02 0.03 0.03 -0.04 -0.03 0.02 7 1 -0.13 -0.10 0.03 0.02 0.16 -0.15 -0.02 -0.04 -0.01 8 1 0.00 0.00 0.00 -0.03 0.30 -0.12 0.00 0.01 0.00 9 1 -0.02 0.04 0.01 0.06 0.11 -0.29 0.00 0.01 0.01 10 1 -0.14 -0.11 0.06 0.03 0.16 -0.17 0.09 0.07 -0.03 11 6 -0.06 -0.02 0.03 0.00 0.00 0.00 0.21 0.03 -0.12 12 6 -0.05 -0.06 0.00 0.00 0.01 0.00 -0.23 -0.44 -0.11 13 1 -0.05 0.32 0.22 0.00 -0.01 0.00 -0.23 -0.07 0.12 14 1 0.44 0.30 -0.12 0.00 0.01 0.00 0.11 -0.18 -0.18 15 1 0.42 0.33 -0.09 0.00 0.00 0.00 0.02 -0.12 -0.08 16 1 0.21 -0.20 -0.27 0.00 0.00 0.00 0.08 0.11 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.4304 2705.5423 2720.1536 Red. masses -- 9.9216 1.0676 1.0705 Frc consts -- 19.0122 4.6042 4.6667 IR Inten -- 0.4991 55.5360 40.0452 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.28 0.11 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.54 0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.03 0.01 0.02 -0.05 -0.05 0.00 0.00 0.00 4 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 6 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.03 -0.05 -0.04 7 1 0.09 0.04 -0.03 -0.34 0.70 0.62 0.02 -0.03 -0.03 8 1 0.00 -0.02 0.00 0.01 -0.05 0.01 0.00 0.02 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.02 0.03 0.02 -0.10 10 1 0.03 0.06 0.01 -0.02 0.03 0.03 -0.34 0.63 0.62 11 6 -0.42 -0.03 0.26 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.09 -0.19 -0.05 0.00 0.00 0.00 -0.02 0.01 0.02 13 1 -0.10 -0.03 0.05 0.00 0.00 0.00 0.15 0.06 -0.07 14 1 0.01 -0.10 -0.07 0.00 0.00 0.00 0.07 -0.15 -0.14 15 1 -0.10 0.18 0.18 0.03 -0.06 -0.06 0.01 -0.01 -0.01 16 1 -0.16 -0.22 -0.02 -0.04 -0.04 0.00 -0.02 -0.02 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.6761 2729.3359 2757.8995 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7832 4.7988 4.8051 IR Inten -- 78.9113 75.8443 100.3771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.06 6 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 7 1 -0.03 0.07 0.06 -0.01 0.02 0.01 0.00 0.01 0.01 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.07 0.45 -0.09 9 1 0.00 0.00 -0.01 -0.01 -0.01 0.04 -0.25 -0.14 0.83 10 1 -0.03 0.06 0.06 0.10 -0.18 -0.18 -0.03 0.06 0.06 11 6 -0.02 -0.08 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 12 6 0.01 0.00 -0.01 -0.06 0.02 0.05 0.00 0.00 0.00 13 1 -0.11 -0.04 0.05 0.60 0.25 -0.27 -0.02 -0.01 0.01 14 1 -0.03 0.07 0.06 0.20 -0.45 -0.40 0.00 0.00 0.00 15 1 -0.25 0.43 0.43 -0.05 0.08 0.08 0.00 0.00 0.00 16 1 0.47 0.54 0.01 0.08 0.09 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0110 2781.0463 2789.7208 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.5246 169.4444 124.1926 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.04 0.04 -0.01 0.02 0.02 0.01 -0.01 -0.01 8 1 -0.13 0.85 -0.17 -0.01 0.06 -0.01 0.01 -0.07 0.01 9 1 0.13 0.07 -0.42 0.01 0.00 -0.03 -0.02 -0.01 0.05 10 1 0.02 -0.04 -0.04 0.00 0.01 0.01 -0.02 0.03 0.03 11 6 -0.01 0.00 0.00 0.05 0.00 -0.03 -0.02 0.00 0.02 12 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.02 -0.05 -0.01 13 1 0.03 0.01 -0.02 0.25 0.09 -0.12 0.52 0.18 -0.25 14 1 -0.01 0.02 0.02 -0.12 0.22 0.21 -0.24 0.44 0.42 15 1 0.02 -0.05 -0.05 -0.21 0.46 0.42 0.10 -0.22 -0.20 16 1 0.05 0.06 0.00 -0.37 -0.48 -0.04 0.19 0.24 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.736891611.204921862.23410 X 0.99514 0.07501 -0.06380 Y -0.07169 0.99603 0.05281 Z 0.06750 -0.04798 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35722 1.12012 0.96913 Zero-point vibrational energy 353112.2 (Joules/Mol) 84.39585 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.22 159.91 255.48 325.77 422.02 (Kelvin) 435.61 497.01 523.31 564.65 640.89 677.12 736.96 808.64 884.23 889.53 906.82 1004.23 1080.96 1181.65 1205.12 1243.74 1340.97 1365.16 1391.09 1481.43 1490.63 1499.24 1526.34 1545.22 1571.03 1609.28 1648.76 1720.06 1724.54 1762.88 1810.08 1886.70 1888.71 1914.25 1943.53 2499.21 2576.63 2594.73 3892.67 3913.69 3918.76 3926.90 3968.00 3989.74 4001.30 4013.78 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099665 Sum of electronic and zero-point Energies= 0.102135 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067306 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.769 Vibrational 88.638 32.013 24.447 Vibration 1 0.596 1.975 4.602 Vibration 2 0.607 1.940 3.249 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143683D-45 -45.842594 -105.556474 Total V=0 0.104694D+17 16.019921 36.887232 Vib (Bot) 0.234731D-59 -59.629430 -137.301837 Vib (Bot) 1 0.370561D+01 0.568859 1.309847 Vib (Bot) 2 0.184231D+01 0.265362 0.611019 Vib (Bot) 3 0.113208D+01 0.053876 0.124053 Vib (Bot) 4 0.871221D+00 -0.059872 -0.137859 Vib (Bot) 5 0.650788D+00 -0.186561 -0.429572 Vib (Bot) 6 0.627151D+00 -0.202628 -0.466567 Vib (Bot) 7 0.535675D+00 -0.271099 -0.624229 Vib (Bot) 8 0.502677D+00 -0.298711 -0.687808 Vib (Bot) 9 0.456655D+00 -0.340412 -0.783827 Vib (Bot) 10 0.386401D+00 -0.412961 -0.950879 Vib (Bot) 11 0.358218D+00 -0.445853 -1.026615 Vib (Bot) 12 0.317372D+00 -0.498431 -1.147680 Vib (Bot) 13 0.275986D+00 -0.559112 -1.287404 Vib (Bot) 14 0.239317D+00 -0.621026 -1.429965 Vib (Bot) 15 0.236973D+00 -0.625302 -1.439810 Vib (V=0) 0.171035D+03 2.233085 5.141869 Vib (V=0) 1 0.423919D+01 0.627283 1.444372 Vib (V=0) 2 0.240895D+01 0.381828 0.879192 Vib (V=0) 3 0.173758D+01 0.239944 0.552491 Vib (V=0) 4 0.150450D+01 0.177393 0.408463 Vib (V=0) 5 0.132069D+01 0.120799 0.278151 Vib (V=0) 6 0.130207D+01 0.114635 0.263957 Vib (V=0) 7 0.123277D+01 0.090881 0.209261 Vib (V=0) 8 0.120900D+01 0.082427 0.189795 Vib (V=0) 9 0.117715D+01 0.070832 0.163097 Vib (V=0) 10 0.113191D+01 0.053811 0.123904 Vib (V=0) 11 0.111508D+01 0.047305 0.108924 Vib (V=0) 12 0.109222D+01 0.038310 0.088213 Vib (V=0) 13 0.107111D+01 0.029835 0.068697 Vib (V=0) 14 0.105432D+01 0.022973 0.052898 Vib (V=0) 15 0.105331D+01 0.022558 0.051941 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715026D+06 5.854322 13.480074 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026876 -0.000041578 0.000012264 2 6 0.000006609 0.000012789 -0.000008696 3 6 -0.000006128 -0.000007609 0.000049962 4 6 0.000023220 -0.000004543 -0.000017695 5 6 -0.000007859 -0.000012545 0.000002922 6 6 -0.000024513 0.000029535 0.000006425 7 1 0.000010171 0.000004484 -0.000016261 8 1 -0.000001057 -0.000002007 0.000009027 9 1 -0.000004975 0.000002285 -0.000001125 10 1 0.000010041 -0.000001658 -0.000011430 11 6 0.000002176 -0.000005410 0.000003204 12 6 -0.000008225 0.000008315 0.000000324 13 1 0.000005809 0.000006342 -0.000001733 14 1 0.000005643 0.000007993 -0.000003756 15 1 -0.000006793 0.000006824 -0.000003136 16 1 -0.000009547 0.000003172 -0.000000661 17 16 0.000062857 0.000011578 -0.000001529 18 8 -0.000086315 -0.000016220 -0.000017473 19 8 0.000002008 -0.000001747 -0.000000632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086315 RMS 0.000019429 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063862 RMS 0.000009276 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03869 0.04372 0.04504 0.04940 Eigenvalues --- 0.05620 0.05751 0.08012 0.08482 0.08547 Eigenvalues --- 0.08719 0.09493 0.09669 0.09931 0.10449 Eigenvalues --- 0.10643 0.10688 0.13703 0.14376 0.15111 Eigenvalues --- 0.15567 0.16560 0.20014 0.25077 0.25910 Eigenvalues --- 0.26107 0.26826 0.26915 0.27071 0.27925 Eigenvalues --- 0.28085 0.28593 0.30252 0.32569 0.34548 Eigenvalues --- 0.36375 0.43389 0.48696 0.64552 0.77294 Eigenvalues --- 0.78143 Angle between quadratic step and forces= 58.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023578 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80503 -0.00001 0.00000 -0.00001 -0.00001 2.80502 R2 2.85318 0.00002 0.00000 0.00012 0.00012 2.85330 R3 2.52338 -0.00002 0.00000 -0.00003 -0.00003 2.52336 R4 2.88513 -0.00001 0.00000 -0.00009 -0.00009 2.88504 R5 2.51962 -0.00001 0.00000 0.00000 0.00000 2.51962 R6 2.86198 -0.00001 0.00000 -0.00009 -0.00009 2.86189 R7 2.09455 0.00001 0.00000 0.00003 0.00003 2.09459 R8 2.72872 0.00002 0.00000 0.00019 0.00019 2.72892 R9 2.53720 0.00001 0.00000 0.00004 0.00004 2.53725 R10 2.03988 0.00000 0.00000 0.00000 0.00000 2.03988 R11 2.82114 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R12 2.04665 0.00000 0.00000 0.00002 0.00002 2.04666 R13 2.08725 -0.00001 0.00000 -0.00006 -0.00006 2.08719 R14 3.55107 0.00001 0.00000 0.00009 0.00009 3.55116 R15 2.04291 -0.00001 0.00000 -0.00002 -0.00002 2.04289 R16 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R17 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R18 2.04072 -0.00001 0.00000 -0.00002 -0.00002 2.04070 R19 3.21711 -0.00006 0.00000 -0.00055 -0.00055 3.21656 R20 2.75124 0.00000 0.00000 0.00002 0.00002 2.75125 A1 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A2 2.18218 0.00001 0.00000 0.00008 0.00008 2.18226 A3 2.13991 -0.00001 0.00000 -0.00008 -0.00008 2.13983 A4 1.96107 0.00000 0.00000 -0.00001 -0.00001 1.96106 A5 2.19194 -0.00001 0.00000 -0.00007 -0.00007 2.19187 A6 2.13018 0.00001 0.00000 0.00008 0.00008 2.13025 A7 1.89807 0.00001 0.00000 0.00002 0.00002 1.89809 A8 1.99526 0.00000 0.00000 0.00016 0.00016 1.99541 A9 1.89140 -0.00001 0.00000 -0.00008 -0.00008 1.89132 A10 2.00202 0.00000 0.00000 0.00014 0.00014 2.00216 A11 1.86398 0.00000 0.00000 -0.00009 -0.00009 1.86389 A12 1.80351 0.00000 0.00000 -0.00020 -0.00020 1.80332 A13 2.00672 0.00000 0.00000 -0.00002 -0.00002 2.00670 A14 2.07730 0.00001 0.00000 0.00007 0.00007 2.07737 A15 2.19885 0.00000 0.00000 -0.00004 -0.00004 2.19880 A16 2.02637 0.00000 0.00000 0.00002 0.00002 2.02638 A17 2.18554 0.00000 0.00000 0.00000 0.00000 2.18553 A18 2.07126 0.00000 0.00000 -0.00001 -0.00001 2.07125 A19 1.92269 0.00000 0.00000 -0.00011 -0.00011 1.92258 A20 1.97243 0.00000 0.00000 0.00003 0.00003 1.97246 A21 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A22 1.98922 0.00000 0.00000 0.00013 0.00013 1.98935 A23 1.82937 0.00000 0.00000 0.00014 0.00014 1.82951 A24 1.92111 0.00000 0.00000 -0.00013 -0.00013 1.92098 A25 2.15658 0.00000 0.00000 -0.00006 -0.00006 2.15653 A26 2.15363 -0.00001 0.00000 -0.00009 -0.00009 2.15355 A27 1.97290 0.00001 0.00000 0.00015 0.00015 1.97305 A28 2.15414 -0.00001 0.00000 -0.00006 -0.00006 2.15408 A29 2.15744 -0.00001 0.00000 -0.00006 -0.00006 2.15738 A30 1.97147 0.00001 0.00000 0.00012 0.00012 1.97159 A31 1.69179 0.00000 0.00000 -0.00007 -0.00007 1.69172 A32 1.86869 0.00000 0.00000 -0.00008 -0.00008 1.86861 A33 1.94227 0.00000 0.00000 0.00016 0.00016 1.94242 A34 2.03422 0.00002 0.00000 0.00024 0.00024 2.03446 D1 -0.00251 0.00000 0.00000 0.00024 0.00024 -0.00227 D2 -3.14092 0.00001 0.00000 0.00022 0.00022 -3.14070 D3 3.12761 0.00000 0.00000 0.00037 0.00037 3.12797 D4 -0.01080 0.00000 0.00000 0.00034 0.00034 -0.01046 D5 -0.87264 0.00000 0.00000 -0.00018 -0.00018 -0.87282 D6 -3.12012 -0.00001 0.00000 -0.00028 -0.00028 -3.12040 D7 1.07978 0.00000 0.00000 -0.00010 -0.00010 1.07968 D8 2.28011 0.00000 0.00000 -0.00030 -0.00030 2.27981 D9 0.03263 0.00000 0.00000 -0.00041 -0.00041 0.03223 D10 -2.05065 0.00000 0.00000 -0.00022 -0.00022 -2.05088 D11 -0.00913 0.00000 0.00000 -0.00004 -0.00004 -0.00917 D12 -3.13176 0.00000 0.00000 -0.00002 -0.00002 -3.13177 D13 3.11986 0.00000 0.00000 0.00010 0.00010 3.11996 D14 -0.00276 0.00000 0.00000 0.00012 0.00012 -0.00265 D15 0.88000 0.00000 0.00000 -0.00010 -0.00010 0.87990 D16 -3.14073 0.00001 0.00000 0.00024 0.00024 -3.14049 D17 -1.14007 0.00001 0.00000 0.00003 0.00003 -1.14004 D18 -2.26465 0.00000 0.00000 -0.00007 -0.00007 -2.26472 D19 -0.00219 0.00001 0.00000 0.00026 0.00026 -0.00193 D20 1.99846 0.00001 0.00000 0.00006 0.00006 1.99852 D21 3.13007 0.00000 0.00000 0.00000 0.00000 3.13007 D22 0.00179 0.00000 0.00000 0.00000 0.00000 0.00180 D23 -0.00805 0.00000 0.00000 -0.00003 -0.00003 -0.00808 D24 -3.13632 0.00000 0.00000 -0.00003 -0.00003 -3.13635 D25 -0.92811 0.00000 0.00000 -0.00011 -0.00011 -0.92822 D26 2.23908 0.00000 0.00000 -0.00026 -0.00026 2.23882 D27 3.09635 -0.00001 0.00000 -0.00046 -0.00046 3.09590 D28 -0.01965 -0.00001 0.00000 -0.00061 -0.00061 -0.02025 D29 1.10959 -0.00001 0.00000 -0.00024 -0.00024 1.10935 D30 -2.00641 -0.00001 0.00000 -0.00039 -0.00039 -2.00680 D31 0.99954 0.00000 0.00000 -0.00028 -0.00028 0.99926 D32 -1.04257 0.00000 0.00000 -0.00022 -0.00022 -1.04280 D33 3.12266 0.00000 0.00000 -0.00024 -0.00024 3.12242 D34 0.03620 0.00000 0.00000 0.00010 0.00010 0.03630 D35 -3.11221 0.00000 0.00000 0.00013 0.00013 -3.11209 D36 -3.13305 -0.00001 0.00000 0.00026 0.00026 -3.13279 D37 0.00172 0.00000 0.00000 0.00029 0.00029 0.00201 D38 0.88542 0.00000 0.00000 -0.00002 -0.00002 0.88539 D39 3.12373 0.00000 0.00000 0.00002 0.00002 3.12375 D40 -1.05798 0.00000 0.00000 0.00003 0.00003 -1.05795 D41 -2.24982 0.00000 0.00000 -0.00005 -0.00005 -2.24987 D42 -0.01152 0.00000 0.00000 0.00000 0.00000 -0.01152 D43 2.08996 0.00000 0.00000 0.00001 0.00001 2.08997 D44 -1.08083 0.00000 0.00000 -0.00019 -0.00019 -1.08102 D45 0.92323 0.00000 0.00000 -0.00007 -0.00007 0.92316 D46 0.93835 0.00000 0.00000 -0.00028 -0.00028 0.93807 D47 2.94241 0.00000 0.00000 -0.00016 -0.00016 2.94225 D48 3.08447 0.00000 0.00000 -0.00011 -0.00011 3.08435 D49 -1.19465 0.00000 0.00000 0.00001 0.00001 -1.19465 D50 0.06182 0.00000 0.00000 0.00036 0.00036 0.06218 D51 -1.88227 0.00000 0.00000 0.00043 0.00043 -1.88183 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000970 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-4.572385D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4844 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5098 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3353 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3333 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1084 -DE/DX = 0.0 ! ! R8 R(3,18) 1.444 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3426 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0795 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4929 -DE/DX = 0.0 ! ! R12 R(5,9) 1.083 -DE/DX = 0.0 ! ! R13 R(6,10) 1.1045 -DE/DX = 0.0 ! ! R14 R(6,17) 1.8791 -DE/DX = 0.0 ! ! R15 R(11,15) 1.0811 -DE/DX = 0.0 ! ! R16 R(11,16) 1.082 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0807 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0799 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7024 -DE/DX = -0.0001 ! ! R20 R(17,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.3592 -DE/DX = 0.0 ! ! A2 A(2,1,12) 125.0298 -DE/DX = 0.0 ! ! A3 A(6,1,12) 122.6076 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.3608 -DE/DX = 0.0 ! ! A5 A(1,2,11) 125.5888 -DE/DX = 0.0 ! ! A6 A(3,2,11) 122.0501 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.7512 -DE/DX = 0.0 ! ! A8 A(2,3,7) 114.3199 -DE/DX = 0.0 ! ! A9 A(2,3,18) 108.3693 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.7074 -DE/DX = 0.0 ! ! A11 A(4,3,18) 106.7981 -DE/DX = 0.0 ! ! A12 A(7,3,18) 103.3338 -DE/DX = 0.0 ! ! A13 A(3,4,5) 114.9766 -DE/DX = 0.0 ! ! A14 A(3,4,8) 119.0205 -DE/DX = 0.0 ! ! A15 A(5,4,8) 125.9846 -DE/DX = 0.0 ! ! A16 A(4,5,6) 116.1022 -DE/DX = 0.0 ! ! A17 A(4,5,9) 125.2222 -DE/DX = 0.0 ! ! A18 A(6,5,9) 118.6745 -DE/DX = 0.0 ! ! A19 A(1,6,5) 110.1619 -DE/DX = 0.0 ! ! A20 A(1,6,10) 113.0119 -DE/DX = 0.0 ! ! A21 A(1,6,17) 104.019 -DE/DX = 0.0 ! ! A22 A(5,6,10) 113.9738 -DE/DX = 0.0 ! ! A23 A(5,6,17) 104.8149 -DE/DX = 0.0 ! ! A24 A(10,6,17) 110.0713 -DE/DX = 0.0 ! ! A25 A(2,11,15) 123.5631 -DE/DX = 0.0 ! ! A26 A(2,11,16) 123.3942 -DE/DX = 0.0 ! ! A27 A(15,11,16) 113.0388 -DE/DX = 0.0 ! ! A28 A(1,12,13) 123.4231 -DE/DX = 0.0 ! ! A29 A(1,12,14) 123.6121 -DE/DX = 0.0 ! ! A30 A(13,12,14) 112.9571 -DE/DX = 0.0 ! ! A31 A(6,17,18) 96.9326 -DE/DX = 0.0 ! ! A32 A(6,17,19) 107.0682 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2837 -DE/DX = 0.0 ! ! A34 A(3,18,17) 116.552 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1437 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -179.9612 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 179.1986 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -0.6189 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -49.9985 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -178.7695 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 61.8669 -DE/DX = 0.0 ! ! D8 D(12,1,6,5) 130.6408 -DE/DX = 0.0 ! ! D9 D(12,1,6,10) 1.8698 -DE/DX = 0.0 ! ! D10 D(12,1,6,17) -117.4938 -DE/DX = 0.0 ! ! D11 D(2,1,12,13) -0.5232 -DE/DX = 0.0 ! ! D12 D(2,1,12,14) -179.4364 -DE/DX = 0.0 ! ! D13 D(6,1,12,13) 178.7547 -DE/DX = 0.0 ! ! D14 D(6,1,12,14) -0.1584 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 50.4202 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.9503 -DE/DX = 0.0 ! ! D17 D(1,2,3,18) -65.3213 -DE/DX = 0.0 ! ! D18 D(11,2,3,4) -129.7549 -DE/DX = 0.0 ! ! D19 D(11,2,3,7) -0.1254 -DE/DX = 0.0 ! ! D20 D(11,2,3,18) 114.5035 -DE/DX = 0.0 ! ! D21 D(1,2,11,15) 179.3399 -DE/DX = 0.0 ! ! D22 D(1,2,11,16) 0.1028 -DE/DX = 0.0 ! ! D23 D(3,2,11,15) -0.461 -DE/DX = 0.0 ! ! D24 D(3,2,11,16) -179.6981 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -53.1766 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 128.2896 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 177.408 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -1.1257 -DE/DX = 0.0 ! ! D29 D(18,3,4,5) 63.5748 -DE/DX = 0.0 ! ! D30 D(18,3,4,8) -114.9589 -DE/DX = 0.0 ! ! D31 D(2,3,18,17) 57.2695 -DE/DX = 0.0 ! ! D32 D(4,3,18,17) -59.7349 -DE/DX = 0.0 ! ! D33 D(7,3,18,17) 178.9154 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 2.0741 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) -178.3166 -DE/DX = 0.0 ! ! D36 D(8,4,5,6) -179.5105 -DE/DX = 0.0 ! ! D37 D(8,4,5,9) 0.0988 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.7308 -DE/DX = 0.0 ! ! D39 D(4,5,6,10) 178.9763 -DE/DX = 0.0 ! ! D40 D(4,5,6,17) -60.618 -DE/DX = 0.0 ! ! D41 D(9,5,6,1) -128.9054 -DE/DX = 0.0 ! ! D42 D(9,5,6,10) -0.6599 -DE/DX = 0.0 ! ! D43 D(9,5,6,17) 119.7458 -DE/DX = 0.0 ! ! D44 D(1,6,17,18) -61.9272 -DE/DX = 0.0 ! ! D45 D(1,6,17,19) 52.8973 -DE/DX = 0.0 ! ! D46 D(5,6,17,18) 53.7633 -DE/DX = 0.0 ! ! D47 D(5,6,17,19) 168.5878 -DE/DX = 0.0 ! ! D48 D(10,6,17,18) 176.7269 -DE/DX = 0.0 ! ! D49 D(10,6,17,19) -68.4486 -DE/DX = 0.0 ! ! D50 D(6,17,18,3) 3.542 -DE/DX = 0.0 ! ! D51 D(19,17,18,3) -107.8459 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RPM6|ZDO|C8H8O2S1|SR2815|22-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-1.0264767125,0.0779826486,-0.0617139141|C,0 .4403397878,0.2913292333,-0.1407928871|C,0.7979159627,1.6736342342,-0. 6814656576|C,0.0204269188,2.7160819471,0.0947453791|C,-1.3063679817,2. 5157484551,0.1409542186|C,-1.8080589432,1.2811575432,-0.5319427606|H,1 .8867613526,1.8673857284,-0.754975256|H,0.5519685626,3.5474249226,0.53 24226013|H,-2.0202694773,3.1695582938,0.6265994591|H,-2.90124031,1.142 0286935,-0.457313615|C,1.3733013018,-0.5958078952,0.2060886374|C,-1.61 62881643,-1.0434895127,0.3595835669|H,-1.0700324086,-1.918996037,0.680 4740379|H,-2.6871534058,-1.1770775121,0.3995269705|H,2.4350443453,-0.4 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BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 13:15:36 2018.