Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10704. 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 21-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\S ECOND\PRODUCT_OP_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 -0.55169 0.35714 0. C -1.42219 2.76527 0. C -0.05319 1.08905 -1.24306 H 1.06653 1.08208 -1.25645 C -0.57156 2.52106 -1.24345 H 0.2842 3.24317 -1.25811 H -1.80328 3.81953 0.00003 H -0.17061 -0.69711 0. C -0.57026 2.52153 1.24265 C -0.05307 1.08909 1.24298 O -2.07792 0.35714 0. O -3.41001 2.02208 -1.15143 S -2.59566 1.78938 0.00078 C -1.45033 2.88295 2.50355 C -0.50049 0.24898 2.50355 H -0.9687 3.07758 3.43899 H 0.21153 -0.15578 3.1921 H -2.51861 2.8706 2.44419 H -1.5482 0.13888 2.69086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5262 estimate D2E/DX2 ! ! R2 R(1,8) 1.121 estimate D2E/DX2 ! ! R3 R(1,10) 1.5262 estimate D2E/DX2 ! ! R4 R(1,11) 1.5262 estimate D2E/DX2 ! ! R5 R(2,5) 1.5262 estimate D2E/DX2 ! ! R6 R(2,7) 1.121 estimate D2E/DX2 ! ! R7 R(2,9) 1.5262 estimate D2E/DX2 ! ! R8 R(2,13) 1.5262 estimate D2E/DX2 ! ! R9 R(3,4) 1.1198 estimate D2E/DX2 ! ! R10 R(3,5) 1.5229 estimate D2E/DX2 ! ! R11 R(5,6) 1.1198 estimate D2E/DX2 ! ! R12 R(9,10) 1.523 estimate D2E/DX2 ! ! R13 R(9,14) 1.5796 estimate D2E/DX2 ! ! R14 R(10,15) 1.5796 estimate D2E/DX2 ! ! R15 R(11,13) 1.5229 estimate D2E/DX2 ! ! R16 R(12,13) 1.43 estimate D2E/DX2 ! ! R17 R(14,16) 1.07 estimate D2E/DX2 ! ! R18 R(14,18) 1.07 estimate D2E/DX2 ! ! R19 R(15,17) 1.07 estimate D2E/DX2 ! ! R20 R(15,19) 1.07 estimate D2E/DX2 ! ! A1 A(3,1,8) 109.8745 estimate D2E/DX2 ! ! A2 A(3,1,10) 109.0639 estimate D2E/DX2 ! ! A3 A(3,1,11) 109.0637 estimate D2E/DX2 ! ! A4 A(8,1,10) 109.8744 estimate D2E/DX2 ! ! A5 A(8,1,11) 109.8732 estimate D2E/DX2 ! ! A6 A(10,1,11) 109.0686 estimate D2E/DX2 ! ! A7 A(5,2,7) 109.8752 estimate D2E/DX2 ! ! A8 A(5,2,9) 109.0672 estimate D2E/DX2 ! ! A9 A(5,2,13) 109.0642 estimate D2E/DX2 ! ! A10 A(7,2,9) 109.8724 estimate D2E/DX2 ! ! A11 A(7,2,13) 109.8742 estimate D2E/DX2 ! ! A12 A(9,2,13) 109.0651 estimate D2E/DX2 ! ! A13 A(1,3,4) 109.4716 estimate D2E/DX2 ! ! A14 A(1,3,5) 109.8738 estimate D2E/DX2 ! ! A15 A(4,3,5) 110.2543 estimate D2E/DX2 ! ! A16 A(2,5,3) 109.8742 estimate D2E/DX2 ! ! A17 A(2,5,6) 109.4759 estimate D2E/DX2 ! ! A18 A(3,5,6) 110.2576 estimate D2E/DX2 ! ! A19 A(2,9,10) 109.8738 estimate D2E/DX2 ! ! A20 A(2,9,14) 107.6015 estimate D2E/DX2 ! ! A21 A(10,9,14) 113.8443 estimate D2E/DX2 ! ! A22 A(1,10,9) 109.8743 estimate D2E/DX2 ! ! A23 A(1,10,15) 107.5982 estimate D2E/DX2 ! ! A24 A(9,10,15) 113.8429 estimate D2E/DX2 ! ! A25 A(1,11,13) 109.8743 estimate D2E/DX2 ! ! A26 A(2,13,11) 109.8736 estimate D2E/DX2 ! ! A27 A(2,13,12) 109.4746 estimate D2E/DX2 ! ! A28 A(11,13,12) 110.2561 estimate D2E/DX2 ! ! A29 A(9,14,16) 119.2554 estimate D2E/DX2 ! ! A30 A(9,14,18) 120.6197 estimate D2E/DX2 ! ! A31 A(16,14,18) 120.0 estimate D2E/DX2 ! ! A32 A(10,15,17) 121.753 estimate D2E/DX2 ! ! A33 A(10,15,19) 118.1501 estimate D2E/DX2 ! ! A34 A(17,15,19) 120.0 estimate D2E/DX2 ! ! D1 D(8,1,3,4) -58.817 estimate D2E/DX2 ! ! D2 D(8,1,3,5) 179.9683 estimate D2E/DX2 ! ! D3 D(10,1,3,4) 61.6732 estimate D2E/DX2 ! ! D4 D(10,1,3,5) -59.5415 estimate D2E/DX2 ! ! D5 D(11,1,3,4) -179.3055 estimate D2E/DX2 ! ! D6 D(11,1,3,5) 59.4798 estimate D2E/DX2 ! ! D7 D(3,1,10,9) 59.4841 estimate D2E/DX2 ! ! D8 D(3,1,10,15) -176.0724 estimate D2E/DX2 ! ! D9 D(8,1,10,9) 179.9743 estimate D2E/DX2 ! ! D10 D(8,1,10,15) -55.5822 estimate D2E/DX2 ! ! D11 D(11,1,10,9) -59.5342 estimate D2E/DX2 ! ! D12 D(11,1,10,15) 64.9093 estimate D2E/DX2 ! ! D13 D(3,1,11,13) -59.542 estimate D2E/DX2 ! ! D14 D(8,1,11,13) 179.9686 estimate D2E/DX2 ! ! D15 D(10,1,11,13) 59.4764 estimate D2E/DX2 ! ! D16 D(7,2,5,3) 179.9679 estimate D2E/DX2 ! ! D17 D(7,2,5,6) 58.7461 estimate D2E/DX2 ! ! D18 D(9,2,5,3) 59.4778 estimate D2E/DX2 ! ! D19 D(9,2,5,6) -61.744 estimate D2E/DX2 ! ! D20 D(13,2,5,3) -59.5417 estimate D2E/DX2 ! ! D21 D(13,2,5,6) 179.2366 estimate D2E/DX2 ! ! D22 D(5,2,9,10) -59.5352 estimate D2E/DX2 ! ! D23 D(5,2,9,14) 176.0178 estimate D2E/DX2 ! ! D24 D(7,2,9,10) 179.973 estimate D2E/DX2 ! ! D25 D(7,2,9,14) 55.526 estimate D2E/DX2 ! ! D26 D(13,2,9,10) 59.4837 estimate D2E/DX2 ! ! D27 D(13,2,9,14) -64.9633 estimate D2E/DX2 ! ! D28 D(5,2,13,11) 59.4794 estimate D2E/DX2 ! ! D29 D(5,2,13,12) -61.7392 estimate D2E/DX2 ! ! D30 D(7,2,13,11) 179.9705 estimate D2E/DX2 ! ! D31 D(7,2,13,12) 58.7519 estimate D2E/DX2 ! ! D32 D(9,2,13,11) -59.5413 estimate D2E/DX2 ! ! D33 D(9,2,13,12) 179.24 estimate D2E/DX2 ! ! D34 D(1,3,5,2) 0.0517 estimate D2E/DX2 ! ! D35 D(1,3,5,6) 120.8031 estimate D2E/DX2 ! ! D36 D(4,3,5,2) -120.6921 estimate D2E/DX2 ! ! D37 D(4,3,5,6) 0.0593 estimate D2E/DX2 ! ! D38 D(2,9,10,1) 0.0447 estimate D2E/DX2 ! ! D39 D(2,9,10,15) -120.7019 estimate D2E/DX2 ! ! D40 D(14,9,10,1) 120.7962 estimate D2E/DX2 ! ! D41 D(14,9,10,15) 0.0496 estimate D2E/DX2 ! ! D42 D(2,9,14,16) -160.9863 estimate D2E/DX2 ! ! D43 D(2,9,14,18) 23.0759 estimate D2E/DX2 ! ! D44 D(10,9,14,16) 76.9986 estimate D2E/DX2 ! ! D45 D(10,9,14,18) -98.9392 estimate D2E/DX2 ! ! D46 D(1,10,15,17) 119.6487 estimate D2E/DX2 ! ! D47 D(1,10,15,19) -63.9326 estimate D2E/DX2 ! ! D48 D(9,10,15,17) -118.3388 estimate D2E/DX2 ! ! D49 D(9,10,15,19) 58.0799 estimate D2E/DX2 ! ! D50 D(1,11,13,2) 0.0524 estimate D2E/DX2 ! ! D51 D(1,11,13,12) 120.8008 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 -0.551689 0.357143 0.000000 2 6 0 -1.422195 2.765274 0.000000 3 6 0 -0.053192 1.089048 -1.243064 4 1 0 1.066528 1.082078 -1.256450 5 6 0 -0.571556 2.521061 -1.243446 6 1 0 0.284202 3.243174 -1.258114 7 1 0 -1.803283 3.819529 0.000032 8 1 0 -0.170613 -0.697108 0.000002 9 6 0 -0.570264 2.521530 1.242648 10 6 0 -0.053073 1.089088 1.242975 11 8 0 -2.077922 0.357143 0.000000 12 8 0 -3.410008 2.022081 -1.151430 13 16 0 -2.595660 1.789385 0.000781 14 6 0 -1.450331 2.882952 2.503551 15 6 0 -0.500488 0.248982 2.503553 16 1 0 -0.968699 3.077576 3.438993 17 1 0 0.211528 -0.155777 3.192105 18 1 0 -2.518612 2.870602 2.444190 19 1 0 -1.548197 0.138876 2.690858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.560640 0.000000 3 C 1.526235 2.495819 0.000000 4 H 2.173206 3.256618 1.119822 0.000000 5 C 2.495815 1.526232 1.522945 2.180404 0.000000 6 H 3.257413 2.173253 2.180440 2.298341 1.119814 7 H 3.681658 1.121018 3.473274 4.160313 2.179314 8 H 1.121010 3.681650 2.179301 2.504934 3.473259 9 C 2.495815 1.526228 2.915156 3.316112 2.486094 10 C 1.526220 2.495813 2.486039 2.738737 2.915761 11 O 1.526233 2.495811 2.486046 3.462913 2.915105 12 O 3.502541 2.414441 3.485278 4.575370 2.883445 13 S 2.495824 1.526231 2.915779 3.936056 2.486051 14 C 3.668111 2.506473 4.382603 4.869839 3.865643 15 C 2.506412 3.667294 3.865608 4.157789 4.382624 16 H 4.404694 3.482795 5.168564 5.492845 4.732089 17 H 3.321915 4.625054 4.614151 4.696057 5.239541 18 H 4.019991 2.680912 4.779966 5.454061 4.184718 19 H 2.877740 3.762254 4.314349 4.827800 4.701848 6 7 8 9 10 6 H 0.000000 7 H 2.504538 0.000000 8 H 4.161194 4.802668 0.000000 9 C 2.739469 2.179273 3.473258 0.000000 10 C 3.318025 3.473248 2.179287 1.522950 0.000000 11 O 3.935944 3.473261 2.179283 2.915781 2.486110 12 O 3.892253 2.671750 4.383317 3.747693 4.227607 13 S 3.462936 2.179300 3.473255 2.486061 2.915169 14 C 4.157942 2.696174 4.552172 1.579563 2.599871 15 C 4.871454 4.551230 2.696604 2.599851 1.579562 16 H 4.864154 3.615726 5.168350 2.300406 3.100799 17 H 5.600232 5.481957 3.260152 3.402874 2.327833 18 H 4.658501 2.717732 4.920946 2.315516 3.270412 19 H 5.346843 4.566488 3.136449 2.954776 2.287939 11 12 13 14 15 11 O 0.000000 12 O 2.423275 0.000000 13 S 1.522948 1.430000 0.000000 14 C 3.611281 4.235601 2.961676 0.000000 15 C 2.961043 4.996807 3.609218 2.800000 0.000000 16 H 4.523031 5.305284 4.015936 1.070000 3.015827 17 H 3.961590 6.060105 4.674238 3.531255 1.070000 18 H 3.533518 3.800402 2.673053 1.070000 3.308963 19 H 2.751175 4.666474 3.325338 2.752202 1.070000 16 17 18 19 16 H 0.000000 17 H 3.450865 0.000000 18 H 1.853294 4.143912 0.000000 19 H 3.087310 1.853294 2.909446 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 0.410100 1.401214 -0.506154 2 6 0 -0.556775 -0.460861 0.961737 3 6 0 -0.537022 1.997520 0.531522 4 1 0 0.018149 2.738373 1.161540 5 6 0 -1.112659 0.889964 1.404061 6 1 0 -0.851495 1.067477 2.478429 7 1 0 -0.980031 -1.276068 1.604367 8 1 0 0.833377 2.216393 -1.148792 9 6 0 0.964214 -0.439029 1.086188 10 6 0 1.539307 0.668022 0.212643 11 8 0 -0.359781 0.406260 -1.370293 12 8 0 -2.358260 -0.741391 -0.621133 13 16 0 -0.934182 -0.701633 -0.497363 14 6 0 1.494145 -1.881385 0.720397 15 6 0 2.550536 0.153817 -0.886459 16 1 0 2.475700 -2.172319 1.031536 17 1 0 3.573468 0.467334 -0.901235 18 1 0 0.908399 -2.539413 0.113107 19 1 0 2.202601 -0.570166 -1.593346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5833207 1.1331883 1.0051415 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 356.5793395106 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=1902581. 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. Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.406299336496 A.U. after 35 cycles NFock= 34 Conv=0.88D-08 -V/T= 1.0119 ********************************************************************** 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 -- -1.24585 -1.09794 -1.05625 -0.97542 -0.96228 Alpha occ. eigenvalues -- -0.86937 -0.84500 -0.79562 -0.78159 -0.70036 Alpha occ. eigenvalues -- -0.65314 -0.61595 -0.60149 -0.58692 -0.56582 Alpha occ. eigenvalues -- -0.53601 -0.53060 -0.52742 -0.50786 -0.49415 Alpha occ. eigenvalues -- -0.47320 -0.46733 -0.45253 -0.41498 -0.40771 Alpha occ. eigenvalues -- -0.37190 -0.35211 -0.30794 -0.27837 Alpha virt. eigenvalues -- -0.08195 -0.04151 -0.03520 0.03264 0.05486 Alpha virt. eigenvalues -- 0.07486 0.09236 0.11248 0.11281 0.12066 Alpha virt. eigenvalues -- 0.12450 0.13019 0.13661 0.14016 0.14981 Alpha virt. eigenvalues -- 0.17556 0.18351 0.18535 0.18752 0.18912 Alpha virt. eigenvalues -- 0.19705 0.21047 0.21612 0.28516 0.30048 Alpha virt. eigenvalues -- 0.31134 0.31983 0.34683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.911979 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.603741 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.218728 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.829778 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.056080 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834609 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.758722 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849113 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.843040 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.212268 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.556866 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.741753 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.711992 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.402815 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.088305 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842720 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857168 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836248 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.844074 Mulliken charges: 1 1 C 0.088021 2 C -0.603741 3 C -0.218728 4 H 0.170222 5 C -0.056080 6 H 0.165391 7 H 0.241278 8 H 0.150887 9 C 0.156960 10 C -0.212268 11 O -0.556866 12 O -0.741753 13 S 1.288008 14 C -0.402815 15 C -0.088305 16 H 0.157280 17 H 0.142832 18 H 0.163752 19 H 0.155926 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238908 2 C -0.362463 3 C -0.048507 5 C 0.109310 9 C 0.156960 10 C -0.212268 11 O -0.556866 12 O -0.741753 13 S 1.288008 14 C -0.081783 15 C 0.210453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7967 Y= -0.6257 Z= 1.9319 Tot= 6.1421 N-N= 3.565793395106D+02 E-N=-6.412110345769D+02 KE=-3.418486041389D+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 -0.005053336 -0.020785815 -0.030121190 2 6 0.165541478 0.125643261 -0.028977548 3 6 -0.016677283 0.131764818 0.059638852 4 1 -0.017992662 -0.014756425 -0.030652344 5 6 0.089684855 -0.104808594 0.052027092 6 1 -0.023763061 0.001086917 -0.031631412 7 1 0.003513027 0.013499276 -0.000242465 8 1 -0.013570638 0.003266425 0.000035863 9 6 -0.083160464 -0.030337697 0.118132786 10 6 -0.078534343 -0.015044338 0.080822519 11 8 0.087563256 -0.083854253 0.007682542 12 8 -0.029041332 0.008853160 -0.041109369 13 16 -0.226605428 -0.053756267 0.034450374 14 6 0.091023205 -0.025785911 -0.096332947 15 6 0.053765780 0.062280811 -0.071771740 16 1 -0.001344728 -0.006387846 -0.003511487 17 1 0.000625484 0.011394063 0.002390078 18 1 0.005084176 0.017799172 -0.005006485 19 1 -0.001057987 -0.020070758 -0.015823119 ------------------------------------------------------------------- Cartesian Forces: Max 0.226605428 RMS 0.063610857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.211435093 RMS 0.034247775 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 --- 0.00230 0.00230 0.00245 0.00250 0.00587 Eigenvalues --- 0.00904 0.02186 0.02714 0.02995 0.03354 Eigenvalues --- 0.03717 0.05395 0.05717 0.06279 0.06949 Eigenvalues --- 0.07646 0.08492 0.08634 0.10120 0.10972 Eigenvalues --- 0.11876 0.12300 0.12944 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16487 0.17332 0.19171 Eigenvalues --- 0.21129 0.25283 0.25283 0.26531 0.26746 Eigenvalues --- 0.28190 0.28261 0.29268 0.29836 0.29847 Eigenvalues --- 0.31461 0.31462 0.31582 0.31583 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.60498 0.65498 Eigenvalues --- 1.05454 RFO step: Lambda=-2.17962767D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.04527850 RMS(Int)= 0.00117704 Iteration 2 RMS(Cart)= 0.00175810 RMS(Int)= 0.00026460 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00026460 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88417 -0.00737 0.00000 -0.01402 -0.01413 2.87004 R2 2.11840 -0.00769 0.00000 -0.00760 -0.00760 2.11080 R3 2.88414 0.00419 0.00000 -0.00091 -0.00109 2.88305 R4 2.88416 -0.01882 0.00000 -0.02403 -0.02402 2.86014 R5 2.88416 -0.00391 0.00000 -0.00507 -0.00513 2.87903 R6 2.11842 0.01150 0.00000 0.01138 0.01138 2.12980 R7 2.88415 0.00864 0.00000 0.00950 0.00949 2.89364 R8 2.88416 0.21144 0.00000 0.13288 0.13321 3.01736 R9 2.11616 -0.01753 0.00000 -0.01731 -0.01731 2.09885 R10 2.87795 -0.10176 0.00000 -0.11441 -0.11464 2.76331 R11 2.11614 -0.01704 0.00000 -0.01683 -0.01683 2.09932 R12 2.87796 -0.02689 0.00000 -0.03393 -0.03422 2.84374 R13 2.98494 -0.13979 0.00000 -0.15646 -0.15646 2.82848 R14 2.98494 -0.11161 0.00000 -0.12493 -0.12493 2.86001 R15 2.87795 0.08076 0.00000 0.05662 0.05714 2.93509 R16 2.70231 0.05110 0.00000 0.02116 0.02116 2.72347 R17 2.02201 -0.00484 0.00000 -0.00432 -0.00432 2.01769 R18 2.02201 -0.00500 0.00000 -0.00447 -0.00447 2.01754 R19 2.02201 -0.00236 0.00000 -0.00210 -0.00210 2.01990 R20 2.02201 0.00033 0.00000 0.00030 0.00030 2.02230 A1 1.91767 0.01113 0.00000 0.00907 0.00896 1.92663 A2 1.90352 -0.02893 0.00000 -0.01904 -0.01852 1.88500 A3 1.90352 0.01529 0.00000 0.01005 0.00991 1.91343 A4 1.91767 0.01183 0.00000 0.01651 0.01637 1.93404 A5 1.91765 -0.02480 0.00000 -0.01916 -0.01888 1.89877 A6 1.90361 0.01550 0.00000 0.00248 0.00225 1.90586 A7 1.91768 0.00501 0.00000 -0.00033 -0.00047 1.91721 A8 1.90358 -0.01899 0.00000 -0.01942 -0.01906 1.88453 A9 1.90353 0.00734 0.00000 0.01046 0.01025 1.91378 A10 1.91763 0.00707 0.00000 0.00759 0.00733 1.92497 A11 1.91767 -0.00359 0.00000 0.00109 0.00122 1.91889 A12 1.90355 0.00304 0.00000 0.00048 0.00055 1.90410 A13 1.91064 0.01241 0.00000 0.02645 0.02602 1.93666 A14 1.91766 0.02921 0.00000 0.02565 0.02540 1.94306 A15 1.92430 -0.01373 0.00000 -0.00126 -0.00191 1.92239 A16 1.91767 0.01416 0.00000 0.01669 0.01649 1.93416 A17 1.91071 0.01394 0.00000 0.03226 0.03189 1.94261 A18 1.92436 -0.00452 0.00000 0.00336 0.00267 1.92702 A19 1.91766 0.00092 0.00000 0.00095 0.00053 1.91819 A20 1.87800 0.00770 0.00000 0.01681 0.01631 1.89431 A21 1.98696 0.01874 0.00000 0.02949 0.02904 2.01600 A22 1.91767 0.01183 0.00000 0.00824 0.00794 1.92561 A23 1.87794 -0.00810 0.00000 0.00270 0.00229 1.88024 A24 1.98693 0.02188 0.00000 0.03014 0.02978 2.01672 A25 1.91767 0.03143 0.00000 0.02947 0.02976 1.94743 A26 1.91766 -0.08090 0.00000 -0.06623 -0.06559 1.85207 A27 1.91069 0.02039 0.00000 0.01446 0.01418 1.92487 A28 1.92433 0.01976 0.00000 0.01377 0.01343 1.93776 A29 2.08140 -0.00139 0.00000 -0.00171 -0.00181 2.07959 A30 2.10521 0.00079 0.00000 0.00133 0.00123 2.10644 A31 2.09440 0.00128 0.00000 0.00202 0.00192 2.09631 A32 2.12499 -0.00328 0.00000 -0.00434 -0.00448 2.12051 A33 2.06211 -0.00008 0.00000 0.00012 -0.00002 2.06209 A34 2.09440 0.00407 0.00000 0.00592 0.00578 2.10017 D1 -1.02655 0.01299 0.00000 0.02782 0.02806 -0.99849 D2 3.14104 0.00359 0.00000 -0.00369 -0.00415 3.13689 D3 1.07640 0.01633 0.00000 0.04179 0.04198 1.11838 D4 -1.03920 0.00693 0.00000 0.01029 0.00977 -1.02942 D5 -3.12947 0.02708 0.00000 0.03951 0.03955 -3.08992 D6 1.03812 0.01768 0.00000 0.00800 0.00734 1.04546 D7 1.03819 -0.01554 0.00000 -0.01720 -0.01686 1.02133 D8 -3.07304 0.01369 0.00000 0.02707 0.02714 -3.04591 D9 3.14114 -0.01263 0.00000 -0.00779 -0.00755 3.13360 D10 -0.97009 0.01660 0.00000 0.03648 0.03645 -0.93364 D11 -1.03907 -0.02616 0.00000 -0.01964 -0.01929 -1.05836 D12 1.13288 0.00307 0.00000 0.02463 0.02470 1.15759 D13 -1.03920 0.01760 0.00000 0.02172 0.02154 -1.01766 D14 3.14105 0.00963 0.00000 0.01608 0.01609 -3.12605 D15 1.03806 0.00067 0.00000 0.00603 0.00624 1.04430 D16 3.14103 -0.00556 0.00000 -0.00600 -0.00554 3.13549 D17 1.02531 -0.01781 0.00000 -0.04127 -0.04148 0.98383 D18 1.03808 -0.00549 0.00000 -0.00302 -0.00248 1.03560 D19 -1.07764 -0.01773 0.00000 -0.03829 -0.03842 -1.11605 D20 -1.03920 -0.00233 0.00000 0.00165 0.00211 -1.03709 D21 3.12827 -0.01458 0.00000 -0.03361 -0.03383 3.09444 D22 -1.03909 0.01569 0.00000 0.01646 0.01616 -1.02292 D23 3.07209 -0.01313 0.00000 -0.03166 -0.03172 3.04037 D24 3.14112 0.01703 0.00000 0.02430 0.02413 -3.11794 D25 0.96911 -0.01179 0.00000 -0.02381 -0.02375 0.94536 D26 1.03819 0.01521 0.00000 0.01800 0.01774 1.05592 D27 -1.13382 -0.01361 0.00000 -0.03012 -0.03014 -1.16397 D28 1.03811 -0.01932 0.00000 -0.02044 -0.02024 1.01787 D29 -1.07755 -0.00558 0.00000 -0.00479 -0.00471 -1.08226 D30 3.14108 -0.01080 0.00000 -0.01365 -0.01361 3.12747 D31 1.02541 0.00293 0.00000 0.00199 0.00192 1.02733 D32 -1.03919 -0.00244 0.00000 -0.00336 -0.00349 -1.04268 D33 3.12833 0.01130 0.00000 0.01228 0.01204 3.14037 D34 0.00090 0.00242 0.00000 -0.00464 -0.00475 -0.00385 D35 2.10841 0.02598 0.00000 0.04838 0.04835 2.15676 D36 -2.10647 -0.02305 0.00000 -0.05325 -0.05333 -2.15980 D37 0.00104 0.00051 0.00000 -0.00023 -0.00022 0.00081 D38 0.00078 -0.00522 0.00000 -0.00163 -0.00148 -0.00070 D39 -2.10665 -0.01835 0.00000 -0.03172 -0.03180 -2.13844 D40 2.10829 0.01819 0.00000 0.04090 0.04104 2.14933 D41 0.00087 0.00506 0.00000 0.01081 0.01073 0.01159 D42 -2.80974 0.00459 0.00000 0.00462 0.00488 -2.80486 D43 0.40275 -0.00662 0.00000 -0.02218 -0.02192 0.38084 D44 1.34388 -0.01430 0.00000 -0.02787 -0.02813 1.31574 D45 -1.72682 -0.02551 0.00000 -0.05467 -0.05493 -1.78175 D46 2.08826 -0.00231 0.00000 0.00652 0.00645 2.09472 D47 -1.11583 0.01089 0.00000 0.03808 0.03802 -1.07782 D48 -2.06540 0.02114 0.00000 0.03855 0.03862 -2.02678 D49 1.01369 0.03434 0.00000 0.07011 0.07018 1.08387 D50 0.00091 0.00172 0.00000 -0.00150 -0.00154 -0.00063 D51 2.10837 -0.01241 0.00000 -0.01738 -0.01725 2.09112 Item Value Threshold Converged? Maximum Force 0.211435 0.000450 NO RMS Force 0.034248 0.000300 NO Maximum Displacement 0.147019 0.001800 NO RMS Displacement 0.045028 0.001200 NO Predicted change in Energy=-9.843095D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562091 0.360665 0.019181 2 6 0 -1.428795 2.765442 0.016563 3 6 0 -0.047556 1.126510 -1.187204 4 1 0 1.062546 1.115769 -1.220791 5 6 0 -0.538215 2.504006 -1.191586 6 1 0 0.312056 3.218019 -1.228274 7 1 0 -1.792228 3.832154 0.000379 8 1 0 -0.182218 -0.689637 0.004323 9 6 0 -0.601514 2.505359 1.278578 10 6 0 -0.093230 1.088961 1.275103 11 8 0 -2.075169 0.332242 -0.004046 12 8 0 -3.471923 1.989813 -1.186080 13 16 0 -2.673459 1.765566 -0.007427 14 6 0 -1.417951 2.894268 2.471259 15 6 0 -0.491049 0.249778 2.470111 16 1 0 -0.925614 3.081050 3.400093 17 1 0 0.238059 -0.130840 3.152790 18 1 0 -2.482539 2.946040 2.409473 19 1 0 -1.532634 0.067473 2.634740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.556195 0.000000 3 C 1.518760 2.458246 0.000000 4 H 2.178798 3.234076 1.110662 0.000000 5 C 2.461795 1.523517 1.462279 2.119078 0.000000 6 H 3.238016 2.187466 2.122596 2.232206 1.110910 7 H 3.683045 1.127040 3.431434 4.125498 2.181124 8 H 1.116986 3.673101 2.176296 2.511939 3.428744 9 C 2.487438 1.531248 2.878919 3.308610 2.470975 10 C 1.525643 2.485608 2.463017 2.750641 2.878354 11 O 1.513523 2.517675 2.478294 3.455379 2.913595 12 O 3.545969 2.494458 3.531512 4.618069 2.978433 13 S 2.536204 1.596720 2.948836 3.981485 2.550842 14 C 3.628268 2.458099 4.288042 4.790320 3.787173 15 C 2.454466 3.637009 3.786991 4.097116 4.300209 16 H 4.354677 3.435270 5.063054 5.400711 4.643983 17 H 3.271288 4.582878 4.527478 4.621908 5.139905 18 H 4.010708 2.620880 4.709131 5.394102 4.116238 19 H 2.805185 3.760940 4.234888 4.764347 4.643956 6 7 8 9 10 6 H 0.000000 7 H 2.512918 0.000000 8 H 4.127151 4.799869 0.000000 9 C 2.761666 2.193622 3.465189 0.000000 10 C 3.311199 3.469384 2.187741 1.504842 0.000000 11 O 3.940214 3.511333 2.151179 2.922195 2.477283 12 O 3.978538 2.761029 4.406662 3.818321 4.276041 13 S 3.537426 2.246645 3.497777 2.548344 2.959774 14 C 4.096863 2.669263 4.522962 1.496766 2.538663 15 C 4.809728 4.541592 2.656687 2.553351 1.513451 16 H 4.792950 3.587929 5.128545 2.222001 3.029335 17 H 5.514894 5.455738 3.225172 3.341721 2.263487 18 H 4.595316 2.658094 4.928932 2.238611 3.231770 19 H 5.315232 4.602181 3.052201 2.940994 2.227988 11 12 13 14 15 11 O 0.000000 12 O 2.468940 0.000000 13 S 1.553185 1.441199 0.000000 14 C 3.622576 4.291034 2.999026 0.000000 15 C 2.938995 5.028027 3.633004 2.802227 0.000000 16 H 4.523891 5.357935 4.049278 1.067715 3.011614 17 H 3.940950 6.089903 4.696836 3.515413 1.068887 18 H 3.580917 3.849837 2.696548 1.067636 3.352542 19 H 2.706961 4.696264 3.341564 2.833839 1.070157 16 17 18 19 16 H 0.000000 17 H 3.425133 0.000000 18 H 1.850290 4.173891 0.000000 19 H 3.167946 1.855547 3.039607 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 0.468112 1.368609 -0.520755 2 6 0 -0.523185 -0.433579 0.997001 3 6 0 -0.376861 1.984726 0.580631 4 1 0 0.215916 2.709715 1.177771 5 6 0 -0.943781 0.957716 1.453621 6 1 0 -0.650855 1.141755 2.509294 7 1 0 -0.963288 -1.211120 1.683993 8 1 0 0.888949 2.165746 -1.180397 9 6 0 1.006261 -0.499744 1.030697 10 6 0 1.584873 0.563225 0.136351 11 8 0 -0.386234 0.442535 -1.359343 12 8 0 -2.462846 -0.626856 -0.559496 13 16 0 -1.023993 -0.682113 -0.498638 14 6 0 1.428788 -1.902043 0.721932 15 6 0 2.501091 0.065579 -0.960658 16 1 0 2.409876 -2.221938 0.996065 17 1 0 3.535668 0.332803 -0.988230 18 1 0 0.776015 -2.565072 0.198361 19 1 0 2.092466 -0.590447 -1.700855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5875633 1.1160881 1.0041153 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 356.6939564024 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999516 0.000183 -0.018839 0.024743 Ang= 3.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.304189911768 A.U. after 19 cycles NFock= 18 Conv=0.87D-08 -V/T= 1.0089 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 -0.012284514 -0.019401999 -0.032235873 2 6 0.115587819 0.091057996 -0.030708974 3 6 -0.009162249 0.104959602 0.050833834 4 1 -0.011862611 -0.017962776 -0.029160369 5 6 0.068262738 -0.081648786 0.051631127 6 1 -0.021497124 0.006953110 -0.029972559 7 1 0.003971505 0.005340548 0.000367209 8 1 -0.011740568 0.001451322 0.000561615 9 6 -0.077073129 -0.021193227 0.090670483 10 6 -0.065847373 -0.018494904 0.069647543 11 8 0.076235535 -0.064481978 0.006288839 12 8 -0.014597193 0.006351834 -0.026586953 13 16 -0.166860278 -0.027115151 0.021397967 14 6 0.079145568 -0.019950765 -0.077934036 15 6 0.049905347 0.053171284 -0.057960038 16 1 -0.002721770 -0.006792607 0.002325670 17 1 -0.000878851 0.012184973 0.007556802 18 1 0.001993033 0.018078788 -0.002060406 19 1 -0.000575887 -0.022507266 -0.014661880 ------------------------------------------------------------------- Cartesian Forces: Max 0.166860278 RMS 0.049846251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.143794924 RMS 0.025505849 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= -1.02D-01 DEPred=-9.84D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 5.0454D-01 1.0705D+00 Trust test= 1.04D+00 RLast= 3.57D-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)= 0.07727988 RMS(Int)= 0.01526524 Iteration 2 RMS(Cart)= 0.02278271 RMS(Int)= 0.00155897 Iteration 3 RMS(Cart)= 0.00012247 RMS(Int)= 0.00155569 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00155569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87004 -0.00376 -0.02825 0.00000 -0.02886 2.84118 R2 2.11080 -0.00536 -0.01521 0.00000 -0.01521 2.09559 R3 2.88305 0.00923 -0.00218 0.00000 -0.00326 2.87979 R4 2.86014 -0.02194 -0.04804 0.00000 -0.04801 2.81213 R5 2.87903 -0.00689 -0.01026 0.00000 -0.01062 2.86841 R6 2.12980 0.00377 0.02276 0.00000 0.02276 2.15256 R7 2.89364 0.00755 0.01897 0.00000 0.01881 2.91245 R8 3.01736 0.14379 0.26641 0.00000 0.26812 3.28549 R9 2.09885 -0.01080 -0.03462 0.00000 -0.03462 2.06423 R10 2.76331 -0.07389 -0.22929 0.00000 -0.23050 2.53281 R11 2.09932 -0.01099 -0.03365 0.00000 -0.03365 2.06566 R12 2.84374 -0.01421 -0.06844 0.00000 -0.07021 2.77353 R13 2.82848 -0.10691 -0.31293 0.00000 -0.31293 2.51555 R14 2.86001 -0.08787 -0.24986 0.00000 -0.24986 2.61014 R15 2.93509 0.06721 0.11428 0.00000 0.11710 3.05219 R16 2.72347 0.03082 0.04232 0.00000 0.04232 2.76580 R17 2.01769 -0.00042 -0.00864 0.00000 -0.00864 2.00905 R18 2.01754 -0.00099 -0.00893 0.00000 -0.00893 2.00861 R19 2.01990 -0.00011 -0.00421 0.00000 -0.00421 2.01570 R20 2.02230 0.00214 0.00059 0.00000 0.00059 2.02289 A1 1.92663 0.00772 0.01791 0.00000 0.01721 1.94384 A2 1.88500 -0.01938 -0.03705 0.00000 -0.03400 1.85100 A3 1.91343 0.01088 0.01981 0.00000 0.01886 1.93228 A4 1.93404 0.00983 0.03273 0.00000 0.03182 1.96585 A5 1.89877 -0.01763 -0.03776 0.00000 -0.03613 1.86264 A6 1.90586 0.00897 0.00451 0.00000 0.00329 1.90915 A7 1.91721 0.00260 -0.00095 0.00000 -0.00177 1.91544 A8 1.88453 -0.01137 -0.03811 0.00000 -0.03587 1.84866 A9 1.91378 0.00555 0.02050 0.00000 0.01913 1.93291 A10 1.92497 0.00522 0.01466 0.00000 0.01309 1.93805 A11 1.91889 -0.00210 0.00244 0.00000 0.00325 1.92214 A12 1.90410 -0.00001 0.00111 0.00000 0.00147 1.90557 A13 1.93666 0.00997 0.05205 0.00000 0.04943 1.98610 A14 1.94306 0.02040 0.05080 0.00000 0.04930 1.99236 A15 1.92239 -0.00645 -0.00382 0.00000 -0.00774 1.91465 A16 1.93416 0.01193 0.03298 0.00000 0.03165 1.96581 A17 1.94261 0.01031 0.06379 0.00000 0.06152 2.00413 A18 1.92702 -0.00040 0.00533 0.00000 0.00113 1.92815 A19 1.91819 0.00023 0.00106 0.00000 -0.00146 1.91673 A20 1.89431 0.00844 0.03263 0.00000 0.02968 1.92400 A21 2.01600 0.01578 0.05809 0.00000 0.05551 2.07151 A22 1.92561 0.00619 0.01588 0.00000 0.01404 1.93965 A23 1.88024 -0.00494 0.00459 0.00000 0.00218 1.88241 A24 2.01672 0.02062 0.05956 0.00000 0.05756 2.07428 A25 1.94743 0.02296 0.05952 0.00000 0.06095 2.00838 A26 1.85207 -0.05607 -0.13117 0.00000 -0.12707 1.72499 A27 1.92487 0.00993 0.02836 0.00000 0.02675 1.95162 A28 1.93776 0.01286 0.02685 0.00000 0.02485 1.96261 A29 2.07959 0.00092 -0.00362 0.00000 -0.00424 2.07535 A30 2.10644 0.00262 0.00246 0.00000 0.00184 2.10828 A31 2.09631 -0.00319 0.00383 0.00000 0.00321 2.09952 A32 2.12051 -0.00072 -0.00896 0.00000 -0.00982 2.11069 A33 2.06209 0.00057 -0.00004 0.00000 -0.00090 2.06118 A34 2.10017 0.00046 0.01155 0.00000 0.01069 2.11086 D1 -0.99849 0.01350 0.05611 0.00000 0.05746 -0.94104 D2 3.13689 0.00017 -0.00830 0.00000 -0.01095 3.12594 D3 1.11838 0.01798 0.08396 0.00000 0.08501 1.20339 D4 -1.02942 0.00465 0.01955 0.00000 0.01660 -1.01282 D5 -3.08992 0.02359 0.07910 0.00000 0.07938 -3.01054 D6 1.04546 0.01026 0.01469 0.00000 0.01097 1.05643 D7 1.02133 -0.01197 -0.03372 0.00000 -0.03175 0.98958 D8 -3.04591 0.01483 0.05427 0.00000 0.05455 -2.99136 D9 3.13360 -0.00888 -0.01509 0.00000 -0.01358 3.12002 D10 -0.93364 0.01791 0.07290 0.00000 0.07272 -0.86092 D11 -1.05836 -0.01888 -0.03859 0.00000 -0.03655 -1.09491 D12 1.15759 0.00792 0.04941 0.00000 0.04975 1.20733 D13 -1.01766 0.01355 0.04308 0.00000 0.04213 -0.97553 D14 -3.12605 0.00839 0.03219 0.00000 0.03237 -3.09368 D15 1.04430 0.00172 0.01248 0.00000 0.01378 1.05808 D16 3.13549 -0.00221 -0.01108 0.00000 -0.00836 3.12713 D17 0.98383 -0.01757 -0.08296 0.00000 -0.08416 0.89967 D18 1.03560 -0.00317 -0.00496 0.00000 -0.00183 1.03377 D19 -1.11605 -0.01852 -0.07684 0.00000 -0.07763 -1.19369 D20 -1.03709 0.00036 0.00422 0.00000 0.00691 -1.03018 D21 3.09444 -0.01499 -0.06765 0.00000 -0.06890 3.02554 D22 -1.02292 0.01217 0.03233 0.00000 0.03060 -0.99232 D23 3.04037 -0.01402 -0.06343 0.00000 -0.06361 2.97676 D24 -3.11794 0.01292 0.04826 0.00000 0.04711 -3.07083 D25 0.94536 -0.01327 -0.04750 0.00000 -0.04710 0.89825 D26 1.05592 0.01226 0.03548 0.00000 0.03380 1.08972 D27 -1.16397 -0.01393 -0.06028 0.00000 -0.06042 -1.22438 D28 1.01787 -0.01549 -0.04048 0.00000 -0.03932 0.97855 D29 -1.08226 -0.00290 -0.00941 0.00000 -0.00894 -1.09120 D30 3.12747 -0.01006 -0.02722 0.00000 -0.02698 3.10049 D31 1.02733 0.00252 0.00384 0.00000 0.00341 1.03074 D32 -1.04268 -0.00494 -0.00698 0.00000 -0.00777 -1.05045 D33 3.14037 0.00764 0.02408 0.00000 0.02261 -3.12020 D34 -0.00385 0.00174 -0.00951 0.00000 -0.01009 -0.01394 D35 2.15676 0.02303 0.09670 0.00000 0.09627 2.25303 D36 -2.15980 -0.02070 -0.10666 0.00000 -0.10681 -2.26661 D37 0.00081 0.00060 -0.00045 0.00000 -0.00045 0.00036 D38 -0.00070 -0.00413 -0.00297 0.00000 -0.00213 -0.00283 D39 -2.13844 -0.01784 -0.06359 0.00000 -0.06400 -2.20245 D40 2.14933 0.01907 0.08208 0.00000 0.08276 2.23209 D41 0.01159 0.00537 0.02145 0.00000 0.02089 0.03248 D42 -2.80486 0.00279 0.00977 0.00000 0.01122 -2.79364 D43 0.38084 -0.00647 -0.04383 0.00000 -0.04238 0.33846 D44 1.31574 -0.01570 -0.05627 0.00000 -0.05772 1.25802 D45 -1.78175 -0.02497 -0.10987 0.00000 -0.11132 -1.89307 D46 2.09472 0.00297 0.01291 0.00000 0.01257 2.10729 D47 -1.07782 0.01448 0.07604 0.00000 0.07568 -1.00214 D48 -2.02678 0.02176 0.07723 0.00000 0.07759 -1.94919 D49 1.08387 0.03326 0.14036 0.00000 0.14070 1.22456 D50 -0.00063 0.00201 -0.00308 0.00000 -0.00331 -0.00394 D51 2.09112 -0.01303 -0.03450 0.00000 -0.03359 2.05753 Item Value Threshold Converged? Maximum Force 0.143795 0.000450 NO RMS Force 0.025506 0.000300 NO Maximum Displacement 0.290162 0.001800 NO RMS Displacement 0.088391 0.001200 NO Predicted change in Energy=-1.246490D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.582465 0.372480 0.059002 2 6 0 -1.439054 2.763540 0.051177 3 6 0 -0.041214 1.199468 -1.073966 4 1 0 1.048404 1.184060 -1.149528 5 6 0 -0.477009 2.466897 -1.084820 6 1 0 0.364416 3.159864 -1.166495 7 1 0 -1.765426 3.853860 0.004305 8 1 0 -0.205867 -0.669607 0.014588 9 6 0 -0.661635 2.473957 1.350045 10 6 0 -0.171493 1.090577 1.338757 11 8 0 -2.066993 0.294502 -0.008705 12 8 0 -3.593710 1.926879 -1.257995 13 16 0 -2.827006 1.719526 -0.028653 14 6 0 -1.353608 2.898150 2.405152 15 6 0 -0.477835 0.266325 2.403912 16 1 0 -0.841552 3.067329 3.321368 17 1 0 0.280724 -0.065174 3.076566 18 1 0 -2.399435 3.074473 2.334940 19 1 0 -1.492768 -0.054468 2.517532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.539877 0.000000 3 C 1.503489 2.380384 0.000000 4 H 2.186079 3.181808 1.092343 0.000000 5 C 2.388731 1.517899 1.340304 1.994178 0.000000 6 H 3.188721 2.211856 2.004059 2.090916 1.093102 7 H 3.677281 1.139084 3.343856 4.046826 2.184004 8 H 1.108939 3.648094 2.169217 2.522785 3.334648 9 C 2.467643 1.541200 2.808037 3.291797 2.441864 10 C 1.523920 2.462393 2.418691 2.772806 2.803806 11 O 1.488116 2.548341 2.461204 3.434893 2.899202 12 O 3.635690 2.656402 3.630871 4.702422 3.167875 13 S 2.619195 1.738605 3.020560 4.069630 2.682637 14 C 3.532433 2.359368 4.088051 4.619904 3.624128 15 C 2.349642 3.563059 3.627262 3.974742 4.124775 16 H 4.239383 3.338180 4.842356 5.206491 4.461828 17 H 3.168963 4.484667 4.350848 4.473229 4.929774 18 H 3.972662 2.496915 4.549450 5.253834 3.969840 19 H 2.656182 3.745258 4.071636 4.630208 4.512869 6 7 8 9 10 6 H 0.000000 7 H 2.527574 0.000000 8 H 4.047843 4.784776 0.000000 9 C 2.802895 2.221149 3.445746 0.000000 10 C 3.293242 3.457907 2.202919 1.467688 0.000000 11 O 3.932243 3.572134 2.096149 2.927671 2.458111 12 O 4.146732 2.940966 4.454065 3.962099 4.376539 13 S 3.681636 2.383993 3.546858 2.675595 3.052399 14 C 3.971998 2.616685 4.445334 1.331172 2.408716 15 C 4.672234 4.504044 2.580466 2.453173 1.381228 16 H 4.647993 3.532008 5.030267 2.066538 2.878763 17 H 5.330238 5.383710 3.158768 3.211869 2.135471 18 H 4.461639 2.537966 4.920763 2.085807 3.145147 19 H 5.230021 4.654640 2.880840 2.906327 2.108649 11 12 13 14 15 11 O 0.000000 12 O 2.560517 0.000000 13 S 1.615151 1.463596 0.000000 14 C 3.621409 4.402280 3.079523 0.000000 15 C 2.889107 5.086815 3.680730 2.773713 0.000000 16 H 4.503295 5.463110 4.120831 1.063144 2.969788 17 H 3.893589 6.145562 4.741890 3.450090 1.066661 18 H 3.651223 3.956318 2.757765 1.062908 3.403381 19 H 2.614075 4.753346 3.377914 2.958030 1.070470 16 17 18 19 16 H 0.000000 17 H 3.336466 0.000000 18 H 1.843934 4.194120 0.000000 19 H 3.288746 1.859544 3.262768 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 0.553959 1.305394 -0.544698 2 6 0 -0.434552 -0.400394 1.056585 3 6 0 -0.088186 1.922174 0.666794 4 1 0 0.560603 2.618223 1.203265 5 6 0 -0.605384 1.032957 1.525987 6 1 0 -0.248675 1.229329 2.540416 7 1 0 -0.876100 -1.113102 1.827685 8 1 0 0.951346 2.080976 -1.230483 9 6 0 1.083854 -0.618214 0.907268 10 6 0 1.640506 0.375486 -0.018370 11 8 0 -0.438967 0.514915 -1.321699 12 8 0 -2.645262 -0.417017 -0.416153 13 16 0 -1.200241 -0.638705 -0.486035 14 6 0 1.345636 -1.906077 0.695378 15 6 0 2.383141 -0.061723 -1.097783 16 1 0 2.326032 -2.269632 0.887542 17 1 0 3.431567 0.126363 -1.154272 18 1 0 0.587749 -2.565485 0.348158 19 1 0 1.871322 -0.568185 -1.889897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6164169 1.0798650 0.9975297 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 357.5653634755 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998394 -0.003146 -0.039017 0.040963 Ang= -6.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.194963732786 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 1.0056 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 -0.024484558 -0.020178960 -0.037175564 2 6 0.041015075 0.051438750 -0.036804998 3 6 0.021905160 0.003570811 0.033717839 4 1 0.003174610 -0.025892815 -0.026953627 5 6 0.010825448 0.013551236 0.045399789 6 1 -0.015842370 0.021584756 -0.027271264 7 1 0.003877445 -0.008794122 0.001791581 8 1 -0.007863893 -0.002440026 0.001412585 9 6 -0.021600197 -0.025039782 -0.026800575 10 6 -0.027825498 -0.004553775 0.011672358 11 8 0.046051337 -0.033591442 0.003892795 12 8 0.007273446 0.002134180 0.000478718 13 16 -0.070269567 0.001325115 -0.001599711 14 6 0.014587210 0.021958342 0.023981972 15 6 0.035131184 0.006666103 0.003822108 16 1 -0.005013551 -0.005245124 0.016694567 17 1 -0.003487319 0.010858235 0.019150238 18 1 -0.006753284 0.020874002 0.005215879 19 1 -0.000700678 -0.028225486 -0.010624689 ------------------------------------------------------------------- Cartesian Forces: Max 0.070269567 RMS 0.023288109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046886535 RMS 0.013737843 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 --- 0.00226 0.00230 0.00231 0.00235 0.00561 Eigenvalues --- 0.00813 0.01665 0.02117 0.02391 0.02600 Eigenvalues --- 0.03353 0.05445 0.05776 0.06416 0.06891 Eigenvalues --- 0.08031 0.08958 0.09423 0.10398 0.11327 Eigenvalues --- 0.12220 0.12784 0.13399 0.15415 0.15942 Eigenvalues --- 0.16000 0.16000 0.16004 0.18027 0.19150 Eigenvalues --- 0.21239 0.24749 0.26033 0.26783 0.27407 Eigenvalues --- 0.27955 0.28335 0.29645 0.29737 0.31436 Eigenvalues --- 0.31452 0.31541 0.31582 0.36827 0.37226 Eigenvalues --- 0.37230 0.37230 0.42330 0.50289 0.64623 Eigenvalues --- 1.05056 RFO step: Lambda=-9.68490698D-02 EMin= 2.25528807D-03 Quartic linear search produced a step of 0.14902. Iteration 1 RMS(Cart)= 0.11814313 RMS(Int)= 0.01373643 Iteration 2 RMS(Cart)= 0.01552385 RMS(Int)= 0.00233696 Iteration 3 RMS(Cart)= 0.00047449 RMS(Int)= 0.00229462 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00229462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84118 0.00462 -0.00430 0.00710 0.00253 2.84372 R2 2.09559 -0.00043 -0.00227 -0.00178 -0.00405 2.09154 R3 2.87979 0.02587 -0.00049 0.06358 0.06288 2.94267 R4 2.81213 -0.01982 -0.00715 -0.05489 -0.06289 2.74924 R5 2.86841 -0.01035 -0.00158 -0.02677 -0.02792 2.84050 R6 2.15256 -0.00960 0.00339 -0.02189 -0.01849 2.13406 R7 2.91245 0.01302 0.00280 0.02994 0.03371 2.94616 R8 3.28549 0.04688 0.03995 0.08149 0.12154 3.40703 R9 2.06423 0.00540 -0.00516 0.01110 0.00594 2.07017 R10 2.53281 0.03307 -0.03435 0.06524 0.03109 2.56390 R11 2.06566 0.00353 -0.00501 0.00670 0.00168 2.06735 R12 2.77353 0.02974 -0.01046 0.06450 0.05510 2.82862 R13 2.51555 0.04689 -0.04663 0.11659 0.06996 2.58551 R14 2.61014 0.00905 -0.03723 0.01388 -0.02335 2.58679 R15 3.05219 0.04121 0.01745 0.06345 0.07955 3.13174 R16 2.76580 -0.00391 0.00631 -0.00007 0.00624 2.77203 R17 2.00905 0.01114 -0.00129 0.02281 0.02152 2.03057 R18 2.00861 0.00976 -0.00133 0.01991 0.01858 2.02719 R19 2.01570 0.00622 -0.00063 0.01277 0.01214 2.02784 R20 2.02289 0.00800 0.00009 0.01674 0.01682 2.03972 A1 1.94384 -0.00042 0.00256 0.00243 0.00440 1.94824 A2 1.85100 -0.00307 -0.00507 -0.00748 -0.01139 1.83961 A3 1.93228 0.00549 0.00281 0.01105 0.01403 1.94632 A4 1.96585 0.00707 0.00474 0.03716 0.04103 2.00688 A5 1.86264 -0.00583 -0.00538 -0.02006 -0.02548 1.83716 A6 1.90915 -0.00298 0.00049 -0.02288 -0.02216 1.88699 A7 1.91544 -0.00367 -0.00026 -0.01206 -0.01293 1.90251 A8 1.84866 0.00495 -0.00534 0.01012 0.00544 1.85410 A9 1.93291 0.00111 0.00285 0.00165 0.00478 1.93769 A10 1.93805 0.00327 0.00195 0.02238 0.02325 1.96130 A11 1.92214 0.00340 0.00048 0.01283 0.01277 1.93491 A12 1.90557 -0.00907 0.00022 -0.03517 -0.03354 1.87203 A13 1.98610 0.00557 0.00737 0.04629 0.04747 2.03357 A14 1.99236 0.00148 0.00735 0.00585 0.01209 2.00445 A15 1.91465 0.00895 -0.00115 0.07576 0.06873 1.98338 A16 1.96581 0.00281 0.00472 0.01331 0.01705 1.98286 A17 2.00413 0.00255 0.00917 0.04272 0.04492 2.04906 A18 1.92815 0.01102 0.00017 0.07831 0.07163 1.99978 A19 1.91673 -0.00002 -0.00022 0.00469 0.00227 1.91901 A20 1.92400 0.01031 0.00442 0.06949 0.06556 1.98956 A21 2.07151 0.00823 0.00827 0.06684 0.06746 2.13897 A22 1.93965 -0.00047 0.00209 -0.00085 0.00053 1.94018 A23 1.88241 -0.00059 0.00032 0.02741 0.02055 1.90296 A24 2.07428 0.01624 0.00858 0.08703 0.09219 2.16646 A25 2.00838 0.00924 0.00908 0.02986 0.03893 2.04731 A26 1.72499 -0.01013 -0.01894 -0.01394 -0.03269 1.69230 A27 1.95162 -0.00569 0.00399 -0.02948 -0.02582 1.92580 A28 1.96261 0.00110 0.00370 -0.00310 -0.00099 1.96162 A29 2.07535 0.00618 -0.00063 0.02344 0.02229 2.09763 A30 2.10828 0.00776 0.00027 0.02960 0.02935 2.13763 A31 2.09952 -0.01398 0.00048 -0.05346 -0.05350 2.04602 A32 2.11069 0.00526 -0.00146 0.01953 0.01711 2.12780 A33 2.06118 0.00304 -0.00013 0.01120 0.01011 2.07129 A34 2.11086 -0.00852 0.00159 -0.03270 -0.03206 2.07880 D1 -0.94104 0.01467 0.00856 0.12368 0.13290 -0.80813 D2 3.12594 -0.00426 -0.00163 -0.02983 -0.03248 3.09346 D3 1.20339 0.02110 0.01267 0.16588 0.17864 1.38203 D4 -1.01282 0.00217 0.00247 0.01237 0.01326 -0.99956 D5 -3.01054 0.01866 0.01183 0.14003 0.15288 -2.85766 D6 1.05643 -0.00027 0.00163 -0.01347 -0.01250 1.04394 D7 0.98958 -0.00270 -0.00473 -0.00695 -0.01016 0.97942 D8 -2.99136 0.01799 0.00813 0.12991 0.13719 -2.85417 D9 3.12002 -0.00103 -0.00202 0.01335 0.01270 3.13272 D10 -0.86092 0.01966 0.01084 0.15022 0.16005 -0.70087 D11 -1.09491 -0.00588 -0.00545 -0.00370 -0.00900 -1.10391 D12 1.20733 0.01481 0.00741 0.13317 0.13835 1.34568 D13 -0.97553 0.00423 0.00628 0.02472 0.03033 -0.94521 D14 -3.09368 0.00520 0.00482 0.02788 0.03294 -3.06074 D15 1.05808 0.00191 0.00205 0.00835 0.01128 1.06936 D16 3.12713 0.00377 -0.00125 0.02039 0.01994 -3.13612 D17 0.89967 -0.01659 -0.01254 -0.13997 -0.15337 0.74631 D18 1.03377 -0.00101 -0.00027 -0.00564 -0.00389 1.02989 D19 -1.19369 -0.02137 -0.01157 -0.16600 -0.17719 -1.37088 D20 -1.03018 0.00633 0.00103 0.02952 0.03040 -0.99978 D21 3.02554 -0.01403 -0.01027 -0.13084 -0.14290 2.88264 D22 -0.99232 0.00337 0.00456 0.02017 0.02324 -0.96909 D23 2.97676 -0.01627 -0.00948 -0.13152 -0.14127 2.83549 D24 -3.07083 0.00304 0.00702 0.01649 0.02270 -3.04813 D25 0.89825 -0.01660 -0.00702 -0.13521 -0.14181 0.75644 D26 1.08972 0.00272 0.00504 0.00941 0.01456 1.10428 D27 -1.22438 -0.01693 -0.00900 -0.14228 -0.14995 -1.37433 D28 0.97855 -0.00446 -0.00586 -0.01810 -0.02332 0.95524 D29 -1.09120 0.00201 -0.00133 0.00464 0.00375 -1.08745 D30 3.10049 -0.00605 -0.00402 -0.02358 -0.02782 3.07268 D31 1.03074 0.00042 0.00051 -0.00084 -0.00075 1.02999 D32 -1.05045 -0.00572 -0.00116 -0.01044 -0.01290 -1.06335 D33 -3.12020 0.00075 0.00337 0.01230 0.01417 -3.10604 D34 -0.01394 0.00204 -0.00150 -0.00061 -0.00259 -0.01654 D35 2.25303 0.01731 0.01435 0.13594 0.15270 2.40573 D36 -2.26661 -0.01459 -0.01592 -0.13472 -0.15335 -2.41997 D37 0.00036 0.00067 -0.00007 0.00183 0.00194 0.00230 D38 -0.00283 -0.00398 -0.00032 -0.01618 -0.01611 -0.01894 D39 -2.20245 -0.01694 -0.00954 -0.13131 -0.14167 -2.34412 D40 2.23209 0.01819 0.01233 0.14796 0.16024 2.39233 D41 0.03248 0.00522 0.00311 0.03283 0.03469 0.06716 D42 -2.79364 -0.00043 0.00167 -0.02114 -0.01509 -2.80872 D43 0.33846 -0.00608 -0.00631 -0.07188 -0.07379 0.26467 D44 1.25802 -0.01785 -0.00860 -0.15565 -0.16866 1.08936 D45 -1.89307 -0.02350 -0.01659 -0.20639 -0.22736 -2.12043 D46 2.10729 0.01152 0.00187 0.12228 0.12111 2.22841 D47 -1.00214 0.01919 0.01128 0.19222 0.20037 -0.80177 D48 -1.94919 0.02379 0.01156 0.21918 0.23387 -1.71532 D49 1.22456 0.03146 0.02097 0.28912 0.31312 1.53769 D50 -0.00394 0.00110 -0.00049 -0.00346 -0.00427 -0.00820 D51 2.05753 -0.01061 -0.00501 -0.04636 -0.05150 2.00603 Item Value Threshold Converged? Maximum Force 0.046887 0.000450 NO RMS Force 0.013738 0.000300 NO Maximum Displacement 0.699083 0.001800 NO RMS Displacement 0.123148 0.001200 NO Predicted change in Energy=-8.765978D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609716 0.338165 0.049708 2 6 0 -1.457980 2.786544 0.035394 3 6 0 -0.017037 1.199883 -1.032275 4 1 0 1.060021 1.097378 -1.204115 5 6 0 -0.448757 2.486109 -1.037263 6 1 0 0.335232 3.228570 -1.213142 7 1 0 -1.766674 3.869990 -0.043133 8 1 0 -0.259645 -0.709125 -0.025311 9 6 0 -0.760673 2.464984 1.392215 10 6 0 -0.259528 1.054534 1.387259 11 8 0 -2.058696 0.266322 -0.059126 12 8 0 -3.571725 1.912759 -1.382164 13 16 0 -2.889831 1.699474 -0.101025 14 6 0 -1.374515 3.024374 2.479522 15 6 0 -0.429969 0.175275 2.422471 16 1 0 -0.839192 3.135129 3.404609 17 1 0 0.341817 -0.006063 3.145643 18 1 0 -2.369662 3.422741 2.437585 19 1 0 -1.326993 -0.424406 2.450334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.591200 0.000000 3 C 1.504830 2.394521 0.000000 4 H 2.221823 3.275667 1.095486 0.000000 5 C 2.412691 1.503125 1.356755 2.057383 0.000000 6 H 3.292743 2.229313 2.066973 2.251084 1.093993 7 H 3.717655 1.129298 3.342021 4.126192 2.154142 8 H 1.106795 3.695862 2.171899 2.528745 3.356982 9 C 2.519618 1.559039 2.834013 3.453434 2.449511 10 C 1.557196 2.502736 2.435996 2.908310 2.821972 11 O 1.454837 2.592549 2.446819 3.424624 2.911376 12 O 3.647342 2.690890 3.642310 4.706338 3.193841 13 S 2.659851 1.802922 3.061007 4.144956 2.730235 14 C 3.701977 2.457090 4.183806 4.817620 3.676212 15 C 2.385130 3.684246 3.627065 4.027713 4.160536 16 H 4.373903 3.443257 4.909894 5.385144 4.505984 17 H 3.257103 4.550997 4.363264 4.544644 4.932811 18 H 4.279483 2.646967 4.745089 5.516523 4.079427 19 H 2.618971 4.019863 4.059909 4.622625 4.626633 6 7 8 9 10 6 H 0.000000 7 H 2.489648 0.000000 8 H 4.155750 4.820762 0.000000 9 C 2.927791 2.246398 3.512176 0.000000 10 C 3.441258 3.499186 2.259612 1.496844 0.000000 11 O 3.979643 3.615516 2.046760 2.936898 2.439326 12 O 4.126044 2.980263 4.436801 3.988001 4.401921 13 S 3.738445 2.444581 3.567206 2.710920 3.090215 14 C 4.074395 2.689358 4.632077 1.368194 2.513266 15 C 4.808931 4.638631 2.608219 2.532500 1.368871 16 H 4.765671 3.645157 5.184449 2.122495 2.955433 17 H 5.427881 5.444062 3.303180 3.224293 2.139718 18 H 4.547742 2.591831 5.252652 2.144514 3.341296 19 H 5.433993 4.985232 2.710925 3.128723 2.111130 11 12 13 14 15 11 O 0.000000 12 O 2.598161 0.000000 13 S 1.657246 1.466898 0.000000 14 C 3.810471 4.579961 3.272730 0.000000 15 C 2.969741 5.231131 3.839548 3.002130 0.000000 16 H 4.659904 5.645717 4.307632 1.074534 3.145281 17 H 4.013377 6.284801 4.888072 3.545851 1.073086 18 H 4.036489 4.279660 3.112036 1.072741 3.782681 19 H 2.703680 5.018885 3.669163 3.449231 1.079373 16 17 18 19 16 H 0.000000 17 H 3.365848 0.000000 18 H 1.833084 4.428336 0.000000 19 H 3.717376 1.855637 3.985959 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 0.520054 1.417797 -0.274924 2 6 0 -0.438241 -0.646728 0.963512 3 6 0 -0.081661 1.718645 1.071160 4 1 0 0.477339 2.407577 1.713796 5 6 0 -0.574477 0.639453 1.729386 6 1 0 -0.345711 0.615238 2.798918 7 1 0 -0.875699 -1.488058 1.576788 8 1 0 0.860138 2.339364 -0.784876 9 6 0 1.086256 -0.836409 0.697930 10 6 0 1.636035 0.366266 -0.003394 11 8 0 -0.455367 0.820378 -1.173921 12 8 0 -2.689486 -0.303793 -0.470079 13 16 0 -1.250775 -0.532667 -0.641888 14 6 0 1.436346 -2.113474 0.353699 15 6 0 2.468730 0.308812 -1.088349 16 1 0 2.456849 -2.437226 0.445252 17 1 0 3.532802 0.409427 -0.992740 18 1 0 0.715056 -2.845225 0.045388 19 1 0 2.032200 0.262726 -2.074434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5549250 1.0333891 0.9502945 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 353.2127066259 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993749 -0.111464 -0.001171 -0.006087 Ang= -12.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.115367106501 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 1.0034 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 -0.014067105 0.001289851 -0.022367037 2 6 0.024152869 0.026621486 -0.009903617 3 6 0.017895931 0.023453776 0.028756023 4 1 -0.006392667 -0.018925502 -0.020603556 5 6 0.019706494 -0.011028391 0.036174284 6 1 -0.016972442 0.011137430 -0.021222352 7 1 0.000779809 -0.008312986 0.004865921 8 1 -0.004006354 -0.001599859 0.004243876 9 6 -0.038375652 -0.017308204 0.004416219 10 6 -0.038691601 0.002775650 0.003557864 11 8 0.019794514 -0.018280885 0.002149847 12 8 0.008551307 0.000248896 0.006717651 13 16 -0.030121359 0.004062039 -0.006935620 14 6 0.033455690 -0.004967313 -0.020204571 15 6 0.026823344 0.014212032 -0.003455345 16 1 -0.005798719 -0.007219260 0.007140759 17 1 -0.009481283 0.011047046 0.016177710 18 1 0.003519007 0.012755886 -0.000623944 19 1 0.009228217 -0.019961691 -0.008884110 ------------------------------------------------------------------- Cartesian Forces: Max 0.038691601 RMS 0.016954983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025319933 RMS 0.008008816 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.96D-02 DEPred=-8.77D-02 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 8.72D-01 DXNew= 8.4853D-01 2.6174D+00 Trust test= 9.08D-01 RLast= 8.72D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00234 0.00254 0.00288 0.00554 Eigenvalues --- 0.00753 0.01348 0.01783 0.02082 0.02251 Eigenvalues --- 0.03229 0.05315 0.05684 0.06607 0.07005 Eigenvalues --- 0.08207 0.09164 0.10360 0.10567 0.11627 Eigenvalues --- 0.11751 0.13144 0.14530 0.15218 0.15472 Eigenvalues --- 0.16000 0.16000 0.16065 0.19204 0.19737 Eigenvalues --- 0.21147 0.24547 0.25691 0.26894 0.27746 Eigenvalues --- 0.28038 0.28158 0.29601 0.30035 0.31390 Eigenvalues --- 0.31463 0.31540 0.31583 0.36319 0.37223 Eigenvalues --- 0.37230 0.37231 0.40524 0.56750 0.63857 Eigenvalues --- 1.04913 RFO step: Lambda=-1.17909060D-01 EMin= 2.27786608D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11444431 RMS(Int)= 0.11798037 Iteration 2 RMS(Cart)= 0.08620132 RMS(Int)= 0.05223258 Iteration 3 RMS(Cart)= 0.04569149 RMS(Int)= 0.02170570 Iteration 4 RMS(Cart)= 0.01812872 RMS(Int)= 0.01478244 Iteration 5 RMS(Cart)= 0.00092844 RMS(Int)= 0.01475164 Iteration 6 RMS(Cart)= 0.00000145 RMS(Int)= 0.01475164 Iteration 7 RMS(Cart)= 0.00000001 RMS(Int)= 0.01475164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84372 0.00001 0.00507 -0.01146 -0.00651 2.83720 R2 2.09154 -0.00004 -0.00810 0.00386 -0.00424 2.08730 R3 2.94267 0.00542 0.12576 -0.07326 0.05202 2.99469 R4 2.74924 -0.01031 -0.12578 0.03903 -0.09055 2.65869 R5 2.84050 -0.00721 -0.05584 0.00661 -0.04390 2.79659 R6 2.13406 -0.00853 -0.03699 -0.00902 -0.04601 2.08805 R7 2.94616 -0.01196 0.06742 -0.11866 -0.04731 2.89885 R8 3.40703 0.01431 0.24308 -0.10329 0.13741 3.54444 R9 2.07017 -0.00128 0.01188 -0.02078 -0.00890 2.06127 R10 2.56390 0.00048 0.06218 -0.07613 -0.00788 2.55601 R11 2.06735 -0.00119 0.00337 -0.01349 -0.01012 2.05723 R12 2.82862 -0.00874 0.11019 -0.15518 -0.04051 2.78812 R13 2.58551 -0.02463 0.13992 -0.27229 -0.13237 2.45315 R14 2.58679 -0.00381 -0.04670 -0.00936 -0.05607 2.53072 R15 3.13174 0.01490 0.15910 -0.06429 0.08426 3.21600 R16 2.77203 -0.00981 0.01248 -0.01798 -0.00550 2.76654 R17 2.03057 0.00251 0.04305 -0.02519 0.01786 2.04843 R18 2.02719 0.00150 0.03716 -0.02490 0.01226 2.03945 R19 2.02784 0.00222 0.02428 -0.01055 0.01373 2.04157 R20 2.03972 0.00319 0.03365 -0.01301 0.02064 2.06036 A1 1.94824 0.00081 0.00879 0.01723 0.02250 1.97074 A2 1.83961 -0.00308 -0.02278 -0.00313 -0.01897 1.82064 A3 1.94632 0.00576 0.02807 0.00437 0.03443 1.98074 A4 2.00688 0.00388 0.08206 -0.01524 0.06026 2.06714 A5 1.83716 -0.00488 -0.05097 -0.00282 -0.05601 1.78114 A6 1.88699 -0.00210 -0.04431 -0.00046 -0.04170 1.84529 A7 1.90251 0.00012 -0.02586 0.03274 0.00237 1.90488 A8 1.85410 0.00026 0.01088 -0.01392 0.00088 1.85498 A9 1.93769 0.00218 0.00956 -0.00727 0.00550 1.94319 A10 1.96130 0.00307 0.04650 0.00886 0.04903 2.01034 A11 1.93491 -0.00067 0.02553 -0.01923 0.00285 1.93775 A12 1.87203 -0.00489 -0.06708 -0.00167 -0.06174 1.81030 A13 2.03357 0.00275 0.09494 0.01361 0.06034 2.09390 A14 2.00445 -0.00059 0.02417 -0.01102 0.00583 2.01028 A15 1.98338 0.00665 0.13747 0.04347 0.13775 2.12113 A16 1.98286 0.00218 0.03411 0.00312 0.03115 2.01402 A17 2.04906 0.00005 0.08985 0.00907 0.04477 2.09383 A18 1.99978 0.00666 0.14327 0.03300 0.12673 2.12651 A19 1.91901 0.00577 0.00455 0.04378 0.04056 1.95957 A20 1.98956 0.00398 0.13112 0.00613 0.08578 2.07533 A21 2.13897 -0.00098 0.13493 -0.02342 0.05912 2.19809 A22 1.94018 -0.00122 0.00106 0.00097 -0.00296 1.93721 A23 1.90296 0.00393 0.04110 0.05926 0.05418 1.95714 A24 2.16646 0.00600 0.18437 -0.02333 0.13264 2.29910 A25 2.04731 -0.00046 0.07787 -0.04681 0.03246 2.07977 A26 1.69230 -0.00410 -0.06538 0.03361 -0.03642 1.65588 A27 1.92580 -0.00473 -0.05165 -0.00817 -0.05979 1.86602 A28 1.96162 0.00057 -0.00199 -0.00093 -0.00751 1.95412 A29 2.09763 0.00446 0.04457 0.00342 0.04608 2.14371 A30 2.13763 0.00054 0.05870 -0.03590 0.02088 2.15851 A31 2.04602 -0.00508 -0.10701 0.03354 -0.07540 1.97062 A32 2.12780 0.00550 0.03422 0.01756 0.04813 2.17593 A33 2.07129 0.00116 0.02023 -0.00566 0.01089 2.08219 A34 2.07880 -0.00683 -0.06412 -0.00952 -0.07741 2.00139 D1 -0.80813 0.01243 0.26580 0.09465 0.35924 -0.44889 D2 3.09346 -0.00104 -0.06496 0.02053 -0.04744 3.04602 D3 1.38203 0.01564 0.35728 0.08429 0.43627 1.81830 D4 -0.99956 0.00217 0.02652 0.01016 0.02959 -0.96998 D5 -2.85766 0.01429 0.30577 0.08415 0.39252 -2.46514 D6 1.04394 0.00082 -0.02499 0.01003 -0.01417 1.02977 D7 0.97942 -0.00112 -0.02032 0.00190 -0.00957 0.96985 D8 -2.85417 0.01051 0.27439 0.02917 0.29468 -2.55949 D9 3.13272 0.00010 0.02540 0.01183 0.04542 -3.10504 D10 -0.70087 0.01172 0.32011 0.03910 0.34967 -0.35120 D11 -1.10391 -0.00515 -0.01800 -0.00131 -0.01970 -1.12361 D12 1.34568 0.00648 0.27670 0.02597 0.28455 1.63023 D13 -0.94521 0.00133 0.06065 -0.01477 0.03963 -0.90558 D14 -3.06074 0.00020 0.06588 -0.03631 0.02942 -3.03132 D15 1.06936 -0.00046 0.02256 -0.01642 0.01005 1.07941 D16 -3.13612 0.00141 0.03987 -0.00849 0.03211 -3.10401 D17 0.74631 -0.01240 -0.30673 -0.07806 -0.38424 0.36206 D18 1.02989 -0.00247 -0.00777 -0.02899 -0.02878 1.00111 D19 -1.37088 -0.01628 -0.35438 -0.09855 -0.44513 -1.81601 D20 -0.99978 0.00207 0.06081 -0.01529 0.04093 -0.95884 D21 2.88264 -0.01174 -0.28580 -0.08485 -0.37542 2.50723 D22 -0.96909 0.00176 0.04647 0.00826 0.04829 -0.92080 D23 2.83549 -0.00815 -0.28254 -0.01351 -0.29959 2.53590 D24 -3.04813 -0.00028 0.04540 -0.02781 0.01572 -3.03241 D25 0.75644 -0.01019 -0.28362 -0.04958 -0.33216 0.42428 D26 1.10428 0.00196 0.02912 -0.00819 0.02541 1.12969 D27 -1.37433 -0.00794 -0.29989 -0.02996 -0.32247 -1.69680 D28 0.95524 -0.00258 -0.04663 0.00648 -0.03444 0.92080 D29 -1.08745 0.00029 0.00750 -0.00590 0.00591 -1.08154 D30 3.07268 -0.00140 -0.05563 0.02997 -0.02568 3.04700 D31 1.02999 0.00147 -0.00150 0.01759 0.01467 1.04466 D32 -1.06335 -0.00123 -0.02580 0.02793 -0.00387 -1.06723 D33 -3.10604 0.00164 0.02834 0.01555 0.03648 -3.06956 D34 -0.01654 0.00162 -0.00519 0.00713 0.00003 -0.01650 D35 2.40573 0.01220 0.30540 0.06464 0.38823 2.79396 D36 -2.41997 -0.00986 -0.30671 -0.05269 -0.37878 -2.79875 D37 0.00230 0.00072 0.00388 0.00482 0.00942 0.01172 D38 -0.01894 -0.00129 -0.03223 0.00399 -0.02823 -0.04718 D39 -2.34412 -0.01333 -0.28334 -0.06961 -0.35616 -2.70027 D40 2.39233 0.01222 0.32049 0.04479 0.36037 2.75271 D41 0.06716 0.00017 0.06937 -0.02881 0.03245 0.09961 D42 -2.80872 -0.00201 -0.03017 -0.07716 -0.09154 -2.90027 D43 0.26467 -0.00359 -0.14757 -0.05696 -0.18849 0.07618 D44 1.08936 -0.01654 -0.33732 -0.13259 -0.48595 0.60341 D45 -2.12043 -0.01813 -0.45472 -0.11238 -0.58290 -2.70332 D46 2.22841 0.01331 0.24223 0.18259 0.40860 2.63701 D47 -0.80177 0.01551 0.40073 0.15831 0.54211 -0.25966 D48 -1.71532 0.02312 0.46774 0.23336 0.71804 -0.99728 D49 1.53769 0.02532 0.62625 0.20908 0.85154 2.38923 D50 -0.00820 0.00045 -0.00853 -0.00178 -0.01136 -0.01956 D51 2.00603 -0.00682 -0.10300 0.00595 -0.09803 1.90800 Item Value Threshold Converged? Maximum Force 0.025320 0.000450 NO RMS Force 0.008009 0.000300 NO Maximum Displacement 1.233792 0.001800 NO RMS Displacement 0.232032 0.001200 NO Predicted change in Energy=-1.177254D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686528 0.312631 0.059087 2 6 0 -1.498463 2.810179 0.061278 3 6 0 0.015585 1.225346 -0.904315 4 1 0 0.991282 0.947874 -1.305335 5 6 0 -0.402359 2.511623 -0.887142 6 1 0 0.210941 3.320080 -1.281342 7 1 0 -1.783200 3.873269 -0.037092 8 1 0 -0.385488 -0.744227 -0.052538 9 6 0 -0.991616 2.395845 1.448578 10 6 0 -0.492134 1.007720 1.469906 11 8 0 -2.077013 0.245071 -0.144409 12 8 0 -3.455704 1.957999 -1.582534 13 16 0 -2.974227 1.688857 -0.226436 14 6 0 -1.355657 3.090611 2.482969 15 6 0 -0.383741 0.114537 2.461840 16 1 0 -0.875737 2.999324 3.450629 17 1 0 0.169392 0.275235 3.375833 18 1 0 -2.054759 3.911490 2.436542 19 1 0 -0.674098 -0.920827 2.281664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.626212 0.000000 3 C 1.501384 2.395079 0.000000 4 H 2.253936 3.396269 1.090777 0.000000 5 C 2.410740 1.479892 1.352583 2.135985 0.000000 6 H 3.412762 2.232642 2.137340 2.497373 1.088638 7 H 3.726940 1.104949 3.316503 4.226598 2.117401 8 H 1.104551 3.726321 2.183026 2.515592 3.361162 9 C 2.522607 1.534004 2.814360 3.689518 2.411683 10 C 1.584723 2.499158 2.437635 3.147391 2.797403 11 O 1.406920 2.637576 2.432563 3.355014 2.914340 12 O 3.615314 2.694275 3.612009 4.568685 3.180092 13 S 2.684974 1.875639 3.100538 4.175924 2.779924 14 C 3.747014 2.442053 4.102829 4.944764 3.549881 15 C 2.429845 3.777803 3.567122 4.095943 4.118502 16 H 4.330898 3.451270 4.786124 5.505761 4.390695 17 H 3.425610 4.493769 4.387030 4.800134 4.847813 18 H 4.525056 2.676608 4.760568 5.662423 3.966980 19 H 2.541933 4.419287 3.902843 4.374026 4.679411 6 7 8 9 10 6 H 0.000000 7 H 2.414699 0.000000 8 H 4.287689 4.824428 0.000000 9 C 3.122949 2.239776 3.532816 0.000000 10 C 3.662061 3.485579 2.323472 1.475408 0.000000 11 O 3.997878 3.641657 1.961736 2.888170 2.387360 12 O 3.923043 2.975554 4.366823 3.930786 4.359262 13 S 3.730818 2.495206 3.556924 2.690028 3.082582 14 C 4.083739 2.673210 4.698511 1.298149 2.471923 15 C 4.963927 4.725592 2.656986 2.569160 1.339201 16 H 4.865727 3.708296 5.150407 2.094236 2.834943 17 H 5.564359 5.329777 3.619519 3.091802 2.146325 18 H 4.393839 2.488788 5.536937 2.098458 3.436286 19 H 5.609242 5.439677 2.358598 3.434409 2.100323 11 12 13 14 15 11 O 0.000000 12 O 2.627378 0.000000 13 S 1.701834 1.463987 0.000000 14 C 3.939615 4.713949 3.453340 0.000000 15 C 3.110747 5.402988 4.051658 3.130829 0.000000 16 H 4.685432 5.750940 4.431906 1.083985 3.088974 17 H 4.176045 6.368549 4.985681 3.324053 1.080353 18 H 4.483797 4.683134 3.588449 1.079231 4.148469 19 H 3.035345 5.563901 4.288544 4.073902 1.090297 16 17 18 19 16 H 0.000000 17 H 2.918656 0.000000 18 H 1.802917 4.364798 0.000000 19 H 4.095695 1.827360 5.028071 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 0.483342 1.445282 0.020338 2 6 0 -0.425052 -0.904187 0.763176 3 6 0 -0.017966 1.359023 1.432926 4 1 0 0.290586 2.104376 2.167119 5 6 0 -0.473033 0.142004 1.808768 6 1 0 -0.560364 -0.140031 2.856605 7 1 0 -0.853981 -1.839287 1.166312 8 1 0 0.755364 2.473564 -0.277443 9 6 0 1.039082 -0.997626 0.315125 10 6 0 1.590228 0.314988 -0.072320 11 8 0 -0.487319 1.108199 -0.940712 12 8 0 -2.730532 -0.153164 -0.411493 13 16 0 -1.330989 -0.361780 -0.787016 14 6 0 1.519303 -2.155419 -0.022652 15 6 0 2.589762 0.653910 -0.896652 16 1 0 2.581212 -2.340310 -0.137485 17 1 0 3.609259 0.309620 -0.800464 18 1 0 0.928081 -3.056900 -0.072940 19 1 0 2.454477 1.489320 -1.584065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5671906 1.0050494 0.9121832 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 351.9341229724 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992624 -0.121177 -0.001809 -0.003220 Ang= -13.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.111838131215E-01 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 1.0003 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 0.008857199 0.013418137 0.001628767 2 6 -0.000963637 0.002839831 0.001620287 3 6 0.012522268 0.016852060 0.007942835 4 1 -0.009631109 -0.006221473 -0.007216708 5 6 0.018047331 -0.014560595 0.004145580 6 1 -0.010086017 0.000716355 -0.008749428 7 1 -0.004661016 0.000396603 0.005494480 8 1 0.003668340 -0.002128066 0.006743320 9 6 0.000518255 -0.032415582 -0.045909201 10 6 -0.019220289 -0.023562063 -0.015750565 11 8 -0.021296779 -0.003370233 -0.005959119 12 8 0.002958091 -0.002031245 0.007541600 13 16 0.007836144 0.005692044 -0.009902758 14 6 0.001476627 0.036202864 0.045770967 15 6 0.021853672 0.005543466 -0.001684846 16 1 -0.007074496 -0.005100867 0.004342647 17 1 -0.014345932 0.003966308 0.006467544 18 1 0.001322637 0.004677374 0.001289191 19 1 0.008218713 -0.000914919 0.002185406 ------------------------------------------------------------------- Cartesian Forces: Max 0.045909201 RMS 0.014066594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061306714 RMS 0.007734599 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= -1.04D-01 DEPred=-1.18D-01 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 2.15D+00 DXNew= 1.4270D+00 6.4608D+00 Trust test= 8.85D-01 RLast= 2.15D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00302 0.00313 0.00415 0.00508 Eigenvalues --- 0.00534 0.00667 0.00900 0.01407 0.01656 Eigenvalues --- 0.03092 0.04943 0.05468 0.06664 0.07254 Eigenvalues --- 0.08440 0.09180 0.10373 0.10837 0.12199 Eigenvalues --- 0.14072 0.14221 0.14894 0.15494 0.16000 Eigenvalues --- 0.16015 0.16060 0.17952 0.20175 0.21588 Eigenvalues --- 0.23363 0.23832 0.26062 0.27583 0.27911 Eigenvalues --- 0.28365 0.28635 0.29779 0.30816 0.31391 Eigenvalues --- 0.31469 0.31582 0.31747 0.36140 0.37226 Eigenvalues --- 0.37230 0.37236 0.40100 0.61066 0.63637 Eigenvalues --- 1.04854 RFO step: Lambda=-4.48020050D-02 EMin= 2.29942568D-03 Quartic linear search produced a step of 0.48293. Iteration 1 RMS(Cart)= 0.09839344 RMS(Int)= 0.05680291 Iteration 2 RMS(Cart)= 0.05346343 RMS(Int)= 0.01888063 Iteration 3 RMS(Cart)= 0.01813760 RMS(Int)= 0.00771744 Iteration 4 RMS(Cart)= 0.00099529 RMS(Int)= 0.00765443 Iteration 5 RMS(Cart)= 0.00000189 RMS(Int)= 0.00765443 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00765443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83720 0.00298 -0.00314 0.00548 0.00275 2.83995 R2 2.08730 0.00235 -0.00205 0.00867 0.00662 2.09392 R3 2.99469 -0.00678 0.02512 -0.06268 -0.03782 2.95687 R4 2.65869 0.01697 -0.04373 0.09614 0.05123 2.70992 R5 2.79659 0.00944 -0.02120 0.04918 0.03000 2.82659 R6 2.08805 0.00109 -0.02222 0.01967 -0.00255 2.08550 R7 2.89885 -0.00199 -0.02285 -0.01497 -0.03685 2.86199 R8 3.54444 -0.00702 0.06636 -0.05653 0.00891 3.55336 R9 2.06127 -0.00438 -0.00430 -0.02098 -0.02528 2.03599 R10 2.55601 -0.00772 -0.00381 -0.07802 -0.07903 2.47698 R11 2.05723 -0.00198 -0.00489 -0.01055 -0.01544 2.04179 R12 2.78812 0.00408 -0.01956 -0.02066 -0.03934 2.74878 R13 2.45315 0.06131 -0.06392 0.19519 0.13127 2.58442 R14 2.53072 0.00070 -0.02708 -0.02203 -0.04911 2.48161 R15 3.21600 -0.00392 0.04069 -0.03475 0.00228 3.21828 R16 2.76654 -0.00833 -0.00266 -0.00830 -0.01095 2.75558 R17 2.04843 0.00117 0.00862 -0.00849 0.00013 2.04857 R18 2.03945 0.00265 0.00592 -0.00213 0.00379 2.04324 R19 2.04157 -0.00128 0.00663 -0.01120 -0.00457 2.03700 R20 2.06036 -0.00168 0.00997 -0.01470 -0.00474 2.05563 A1 1.97074 0.00089 0.01087 0.00976 0.01761 1.98835 A2 1.82064 0.00294 -0.00916 0.01935 0.01524 1.83588 A3 1.98074 -0.00188 0.01663 -0.02641 -0.00857 1.97218 A4 2.06714 -0.00395 0.02910 -0.05311 -0.02766 2.03948 A5 1.78114 0.00103 -0.02705 0.03282 0.00535 1.78649 A6 1.84529 0.00058 -0.02014 0.01424 -0.00531 1.83998 A7 1.90488 0.00369 0.00114 0.04145 0.03887 1.94375 A8 1.85498 0.00074 0.00042 0.01019 0.01418 1.86916 A9 1.94319 -0.00330 0.00266 -0.03928 -0.03509 1.90810 A10 2.01034 -0.00029 0.02368 -0.01202 0.00772 2.01805 A11 1.93775 -0.00241 0.00138 -0.01816 -0.01697 1.92078 A12 1.81030 0.00132 -0.02981 0.01463 -0.01380 1.79650 A13 2.09390 -0.00165 0.02914 -0.00162 -0.00110 2.09281 A14 2.01028 -0.00037 0.00281 0.00534 0.00412 2.01440 A15 2.12113 0.00343 0.06653 0.00784 0.04744 2.16857 A16 2.01402 0.00130 0.01504 0.00569 0.01759 2.03161 A17 2.09383 -0.00214 0.02162 0.00042 -0.00760 2.08622 A18 2.12651 0.00200 0.06120 0.00090 0.03372 2.16024 A19 1.95957 -0.00056 0.01959 -0.00044 0.01591 1.97548 A20 2.07533 0.00698 0.04142 0.02514 0.04279 2.11812 A21 2.19809 -0.00477 0.02855 -0.02079 -0.01740 2.18069 A22 1.93721 0.00022 -0.00143 0.00855 0.00485 1.94207 A23 1.95714 0.01387 0.02616 0.08031 0.08619 2.04332 A24 2.29910 -0.01216 0.06405 -0.07522 -0.03140 2.26770 A25 2.07977 -0.00611 0.01567 -0.04272 -0.02743 2.05234 A26 1.65588 0.00513 -0.01759 0.03265 0.01270 1.66858 A27 1.86602 -0.00037 -0.02887 0.02030 -0.00837 1.85765 A28 1.95412 -0.00052 -0.00362 0.00372 -0.00063 1.95348 A29 2.14371 0.00223 0.02225 0.00211 0.02244 2.16615 A30 2.15851 0.00132 0.01008 -0.00228 0.00588 2.16439 A31 1.97062 -0.00286 -0.03641 0.01897 -0.01937 1.95125 A32 2.17593 0.00049 0.02324 -0.00265 0.01615 2.19207 A33 2.08219 0.00500 0.00526 0.03455 0.03536 2.11755 A34 2.00139 -0.00387 -0.03738 0.01107 -0.03078 1.97061 D1 -0.44889 0.00717 0.17349 0.08436 0.25495 -0.19394 D2 3.04602 0.00232 -0.02291 0.04878 0.02661 3.07263 D3 1.81830 0.00496 0.21069 0.03763 0.24332 2.06162 D4 -0.96998 0.00011 0.01429 0.00205 0.01498 -0.95500 D5 -2.46514 0.00651 0.18956 0.05344 0.24186 -2.22328 D6 1.02977 0.00165 -0.00684 0.01786 0.01352 1.04328 D7 0.96985 -0.00001 -0.00462 -0.00747 -0.00958 0.96027 D8 -2.55949 0.00056 0.14231 -0.00042 0.14328 -2.41621 D9 -3.10504 0.00089 0.02193 -0.01582 0.00702 -3.09802 D10 -0.35120 0.00147 0.16886 -0.00877 0.15988 -0.19133 D11 -1.12361 0.00047 -0.00951 0.00686 -0.00457 -1.12818 D12 1.63023 0.00104 0.13742 0.01391 0.14828 1.77851 D13 -0.90558 -0.00160 0.01914 -0.01689 -0.00179 -0.90737 D14 -3.03132 -0.00237 0.01421 -0.03606 -0.02202 -3.05333 D15 1.07941 0.00134 0.00485 0.00166 0.00903 1.08844 D16 -3.10401 -0.00054 0.01551 -0.02136 -0.00662 -3.11063 D17 0.36206 -0.00467 -0.18556 -0.04409 -0.22665 0.13541 D18 1.00111 -0.00285 -0.01390 -0.03787 -0.05064 0.95047 D19 -1.81601 -0.00698 -0.21497 -0.06060 -0.27067 -2.08668 D20 -0.95884 -0.00323 0.01977 -0.04188 -0.02545 -0.98429 D21 2.50723 -0.00736 -0.18130 -0.06461 -0.24548 2.26175 D22 -0.92080 0.00344 0.02332 0.03126 0.05345 -0.86735 D23 2.53590 -0.00051 -0.14468 0.02380 -0.12542 2.41048 D24 -3.03241 -0.00159 0.00759 -0.02121 -0.01263 -3.04504 D25 0.42428 -0.00555 -0.16041 -0.02867 -0.19150 0.23279 D26 1.12969 0.00065 0.01227 -0.00195 0.01368 1.14337 D27 -1.69680 -0.00330 -0.15573 -0.00940 -0.16519 -1.86199 D28 0.92080 0.00144 -0.01663 0.02222 0.00932 0.93012 D29 -1.08154 0.00016 0.00285 0.00128 0.00727 -1.07426 D30 3.04700 0.00218 -0.01240 0.03525 0.02323 3.07023 D31 1.04466 0.00091 0.00709 0.01431 0.02119 1.06585 D32 -1.06723 0.00132 -0.00187 0.01986 0.01487 -1.05235 D33 -3.06956 0.00005 0.01761 -0.00109 0.01283 -3.05673 D34 -0.01650 0.00055 0.00002 0.01446 0.01424 -0.00226 D35 2.79396 0.00392 0.18748 0.03759 0.23603 3.02999 D36 -2.79875 -0.00325 -0.18292 -0.01962 -0.21401 -3.01276 D37 0.01172 0.00012 0.00455 0.00350 0.00777 0.01949 D38 -0.04718 -0.00018 -0.01363 -0.00234 -0.01667 -0.06384 D39 -2.70027 -0.00969 -0.17200 -0.06454 -0.23151 -2.93178 D40 2.75271 0.00674 0.17403 0.01609 0.18308 2.93579 D41 0.09961 -0.00277 0.01567 -0.04611 -0.03177 0.06784 D42 -2.90027 -0.00532 -0.04421 -0.14995 -0.19200 -3.09226 D43 0.07618 -0.00011 -0.09103 0.00061 -0.08817 -0.01198 D44 0.60341 -0.01114 -0.23468 -0.16426 -0.40118 0.20223 D45 -2.70332 -0.00592 -0.28150 -0.01369 -0.29735 -3.00067 D46 2.63701 0.01053 0.19733 0.22168 0.41441 3.05142 D47 -0.25966 0.00281 0.26180 0.00114 0.25805 -0.00161 D48 -0.99728 0.01715 0.34676 0.26873 0.62037 -0.37691 D49 2.38923 0.00943 0.41123 0.04819 0.46401 2.85324 D50 -0.01956 -0.00116 -0.00549 -0.00718 -0.01294 -0.03251 D51 1.90800 0.00067 -0.04734 0.03123 -0.01647 1.89154 Item Value Threshold Converged? Maximum Force 0.061307 0.000450 NO RMS Force 0.007735 0.000300 NO Maximum Displacement 0.838663 0.001800 NO RMS Displacement 0.148428 0.001200 NO Predicted change in Energy=-4.212697D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707780 0.305563 0.041379 2 6 0 -1.498027 2.804380 0.071695 3 6 0 0.023001 1.234047 -0.887274 4 1 0 0.888798 0.884472 -1.424845 5 6 0 -0.377241 2.482008 -0.864915 6 1 0 0.115719 3.280555 -1.400383 7 1 0 -1.788444 3.866711 0.000708 8 1 0 -0.397471 -0.754467 -0.047100 9 6 0 -1.078612 2.330527 1.447657 10 6 0 -0.586221 0.961841 1.456595 11 8 0 -2.114678 0.236989 -0.227637 12 8 0 -3.368484 2.018934 -1.688444 13 16 0 -2.972445 1.705306 -0.320558 14 6 0 -1.317525 3.084366 2.563461 15 6 0 -0.341590 0.160674 2.467939 16 1 0 -0.998379 2.809807 3.562430 17 1 0 -0.154124 0.470938 3.483094 18 1 0 -1.799728 4.051996 2.547751 19 1 0 -0.230296 -0.912010 2.325630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.620972 0.000000 3 C 1.502838 2.387277 0.000000 4 H 2.243660 3.409195 1.077400 0.000000 5 C 2.380659 1.495769 1.310763 2.113882 0.000000 6 H 3.406965 2.235606 2.111889 2.517830 1.080469 7 H 3.721729 1.103598 3.316740 4.253654 2.158286 8 H 1.108054 3.727026 2.199290 2.497757 3.338262 9 C 2.493114 1.514502 2.804947 3.770020 2.421334 10 C 1.564709 2.478767 2.437001 3.237957 2.782802 11 O 1.434027 2.657321 2.449269 3.297486 2.909454 12 O 3.606560 2.685820 3.572127 4.413722 3.136905 13 S 2.686818 1.880355 3.084794 4.099076 2.763092 14 C 3.801899 2.513935 4.138631 5.061026 3.605653 15 C 2.458308 3.750801 3.541541 4.146264 4.061745 16 H 4.330530 3.526316 4.829711 5.669327 4.482706 17 H 3.489883 4.346109 4.440025 5.034537 4.795765 18 H 4.637889 2.788982 4.802351 5.748296 4.016793 19 H 2.632162 4.527573 3.872011 4.306481 4.660528 6 7 8 9 10 6 H 0.000000 7 H 2.435666 0.000000 8 H 4.286740 4.826217 0.000000 9 C 3.231148 2.226518 3.495059 0.000000 10 C 3.745862 3.464566 2.289637 1.454589 0.000000 11 O 3.951367 3.651500 1.991075 2.874535 2.387097 12 O 3.716765 2.960412 4.383227 3.895605 4.330093 13 S 3.631005 2.485305 3.571520 2.665350 3.066770 14 C 4.219566 2.720576 4.732670 1.367615 2.503012 15 C 4.990661 4.681380 2.676943 2.508473 1.313213 16 H 5.108065 3.798304 5.108213 2.169887 2.831853 17 H 5.640489 5.131207 3.744743 2.907878 2.129411 18 H 4.455538 2.553799 5.639296 2.166487 3.494606 19 H 5.619653 5.537983 2.383823 3.464754 2.096001 11 12 13 14 15 11 O 0.000000 12 O 2.623226 0.000000 13 S 1.703043 1.458192 0.000000 14 C 4.066109 4.839450 3.599741 0.000000 15 C 3.227351 5.467242 4.133159 3.083755 0.000000 16 H 4.714884 5.815029 4.493824 1.084055 2.940610 17 H 4.203336 6.282771 4.892276 3.004868 1.077936 18 H 4.728240 4.953755 3.887083 1.081237 4.156310 19 H 3.374947 5.878048 4.622990 4.148452 1.087791 16 17 18 19 16 H 0.000000 17 H 2.487845 0.000000 18 H 1.792976 4.050537 0.000000 19 H 3.996442 1.805013 5.210931 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 0.411256 1.462213 -0.004429 2 6 0 -0.374644 -0.923652 0.743572 3 6 0 -0.085736 1.350601 1.409453 4 1 0 0.003990 2.190466 2.078307 5 6 0 -0.475391 0.153974 1.775994 6 1 0 -0.761841 -0.101274 2.786048 7 1 0 -0.752386 -1.886320 1.128944 8 1 0 0.668868 2.495704 -0.309904 9 6 0 1.056357 -0.932758 0.247720 10 6 0 1.540657 0.386352 -0.128091 11 8 0 -0.576152 1.092032 -0.976245 12 8 0 -2.733523 -0.267245 -0.360262 13 16 0 -1.346054 -0.414823 -0.783907 14 6 0 1.726510 -2.104774 0.029449 15 6 0 2.625138 0.730877 -0.783630 16 1 0 2.763122 -2.163393 -0.282280 17 1 0 3.514696 0.130487 -0.884461 18 1 0 1.302356 -3.084694 0.199521 19 1 0 2.730579 1.720897 -1.221844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5957249 0.9917706 0.8896503 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 351.4415870338 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999731 0.004435 0.003519 -0.022478 Ang= 2.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.214789293200E-01 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002719932 0.002693406 0.006098324 2 6 0.001871446 0.002254867 0.003258471 3 6 0.014760746 -0.037149527 -0.000642614 4 1 -0.000306515 -0.005521499 -0.004511141 5 6 -0.011717020 0.039204896 0.000436720 6 1 -0.003739348 0.004616922 -0.004011391 7 1 -0.001661550 0.000195963 0.003407197 8 1 0.000996574 0.000305279 0.003896457 9 6 -0.017468553 0.038147538 0.033505052 10 6 -0.015577009 -0.013307430 -0.030783438 11 8 -0.002892273 0.001229097 -0.003496790 12 8 0.000567618 -0.001212231 0.002145053 13 16 0.007678049 0.002626316 -0.004234743 14 6 0.011134054 -0.015782790 -0.026276866 15 6 0.015813985 -0.014933223 0.022484704 16 1 -0.001988635 -0.002734687 -0.003908136 17 1 -0.004485908 0.000980802 0.002384996 18 1 0.001559894 -0.001887702 -0.002406523 19 1 0.002734514 0.000274004 0.002654667 ------------------------------------------------------------------- Cartesian Forces: Max 0.039204896 RMS 0.013219856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043356463 RMS 0.007497396 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.27D-02 DEPred=-4.21D-02 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 1.38D+00 DXNew= 2.4000D+00 4.1430D+00 Trust test= 7.75D-01 RLast= 1.38D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00244 0.00275 0.00324 0.00443 Eigenvalues --- 0.00453 0.00478 0.00726 0.01205 0.01311 Eigenvalues --- 0.03136 0.04905 0.05200 0.06845 0.07398 Eigenvalues --- 0.08547 0.08787 0.10522 0.10885 0.12439 Eigenvalues --- 0.14355 0.15021 0.15714 0.15965 0.15999 Eigenvalues --- 0.16009 0.16072 0.18588 0.20343 0.22102 Eigenvalues --- 0.24410 0.24635 0.26076 0.27540 0.27922 Eigenvalues --- 0.28404 0.29587 0.29723 0.31317 0.31459 Eigenvalues --- 0.31494 0.31581 0.36127 0.37170 0.37227 Eigenvalues --- 0.37230 0.39938 0.47279 0.63148 0.64105 Eigenvalues --- 1.04771 RFO step: Lambda=-2.34493069D-02 EMin= 2.30330556D-03 Quartic linear search produced a step of 0.14321. Iteration 1 RMS(Cart)= 0.07467569 RMS(Int)= 0.00982131 Iteration 2 RMS(Cart)= 0.00937957 RMS(Int)= 0.00160666 Iteration 3 RMS(Cart)= 0.00030459 RMS(Int)= 0.00158650 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00158650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83995 0.00243 0.00039 0.01290 0.01389 2.85384 R2 2.09392 -0.00032 0.00095 0.00117 0.00212 2.09604 R3 2.95687 -0.00307 -0.00542 -0.03164 -0.03701 2.91986 R4 2.70992 0.00211 0.00734 0.03018 0.03724 2.74716 R5 2.82659 0.00052 0.00430 0.01632 0.01977 2.84636 R6 2.08550 0.00041 -0.00037 0.00763 0.00727 2.09276 R7 2.86199 -0.00134 -0.00528 -0.00995 -0.01550 2.84649 R8 3.55336 -0.00473 0.00128 -0.03034 -0.02850 3.52485 R9 2.03599 0.00380 -0.00362 0.00476 0.00114 2.03713 R10 2.47698 0.04336 -0.01132 0.10468 0.09307 2.57005 R11 2.04179 0.00369 -0.00221 0.00713 0.00492 2.04671 R12 2.74878 0.02142 -0.00563 0.04459 0.03876 2.78754 R13 2.58442 -0.03971 0.01880 -0.09963 -0.08084 2.50358 R14 2.48161 0.03216 -0.00703 0.09509 0.08806 2.56967 R15 3.21828 0.00111 0.00033 -0.01427 -0.01350 3.20479 R16 2.75558 -0.00243 -0.00157 -0.00478 -0.00635 2.74923 R17 2.04857 -0.00349 0.00002 -0.01173 -0.01171 2.03686 R18 2.04324 -0.00235 0.00054 -0.00737 -0.00682 2.03642 R19 2.03700 0.00175 -0.00065 0.00046 -0.00020 2.03681 R20 2.05563 -0.00034 -0.00068 -0.00554 -0.00622 2.04941 A1 1.98835 -0.00115 0.00252 0.00717 0.00903 1.99737 A2 1.83588 0.00605 0.00218 0.03185 0.03501 1.87089 A3 1.97218 -0.00413 -0.00123 -0.03693 -0.03824 1.93394 A4 2.03948 -0.00220 -0.00396 -0.02943 -0.03411 2.00537 A5 1.78649 0.00296 0.00077 0.02338 0.02484 1.81133 A6 1.83998 -0.00234 -0.00076 -0.00156 -0.00177 1.83822 A7 1.94375 -0.00098 0.00557 0.01943 0.02423 1.96798 A8 1.86916 0.00518 0.00203 0.02419 0.02746 1.89662 A9 1.90810 -0.00406 -0.00502 -0.04253 -0.04770 1.86040 A10 2.01805 -0.00018 0.00110 -0.00776 -0.00777 2.01028 A11 1.92078 0.00244 -0.00243 0.00237 0.00061 1.92139 A12 1.79650 -0.00278 -0.00198 -0.00010 -0.00270 1.79380 A13 2.09281 -0.00114 -0.00016 -0.00880 -0.01243 2.08038 A14 2.01440 -0.00408 0.00059 -0.00641 -0.00599 2.00841 A15 2.16857 0.00528 0.00679 0.02176 0.02517 2.19374 A16 2.03161 -0.00367 0.00252 -0.01092 -0.00957 2.02204 A17 2.08622 -0.00181 -0.00109 -0.00902 -0.01256 2.07366 A18 2.16024 0.00554 0.00483 0.02446 0.02692 2.18716 A19 1.97548 0.00168 0.00228 0.00862 0.01094 1.98642 A20 2.11812 0.00045 0.00613 0.00606 0.00989 2.12801 A21 2.18069 -0.00205 -0.00249 -0.00992 -0.01456 2.16612 A22 1.94207 0.00027 0.00069 0.00845 0.00791 1.94998 A23 2.04332 0.00990 0.01234 0.05883 0.06823 2.11155 A24 2.26770 -0.00967 -0.00450 -0.04477 -0.05429 2.21340 A25 2.05234 0.00091 -0.00393 -0.01089 -0.01618 2.03615 A26 1.66858 0.00666 0.00182 0.03506 0.03697 1.70555 A27 1.85765 -0.00045 -0.00120 0.00906 0.00749 1.86514 A28 1.95348 0.00070 -0.00009 0.00325 0.00287 1.95635 A29 2.16615 -0.00231 0.00321 -0.01409 -0.01191 2.15424 A30 2.16439 -0.00124 0.00084 -0.00876 -0.00895 2.15544 A31 1.95125 0.00360 -0.00277 0.02589 0.02208 1.97333 A32 2.19207 -0.00303 0.00231 -0.01965 -0.02013 2.17194 A33 2.11755 0.00467 0.00506 0.02932 0.03159 2.14914 A34 1.97061 -0.00150 -0.00441 -0.00211 -0.00931 1.96129 D1 -0.19394 0.00230 0.03651 0.08429 0.12028 -0.07366 D2 3.07263 0.00133 0.00381 0.02764 0.03195 3.10458 D3 2.06162 0.00342 0.03485 0.07627 0.11031 2.17193 D4 -0.95500 0.00245 0.00215 0.01963 0.02198 -0.93302 D5 -2.22328 0.00216 0.03464 0.07506 0.10911 -2.11418 D6 1.04328 0.00119 0.00194 0.01841 0.02078 1.06406 D7 0.96027 -0.00017 -0.00137 -0.02355 -0.02577 0.93450 D8 -2.41621 0.00014 0.02052 0.05506 0.08043 -2.33579 D9 -3.09802 0.00181 0.00101 -0.00849 -0.00968 -3.10771 D10 -0.19133 0.00212 0.02290 0.07011 0.09652 -0.09481 D11 -1.12818 0.00278 -0.00066 0.00420 0.00224 -1.12595 D12 1.77851 0.00309 0.02123 0.08280 0.10843 1.88695 D13 -0.90737 -0.00413 -0.00026 -0.02450 -0.02510 -0.93247 D14 -3.05333 -0.00245 -0.00315 -0.02853 -0.03104 -3.08437 D15 1.08844 -0.00034 0.00129 -0.00567 -0.00340 1.08504 D16 -3.11063 -0.00080 -0.00095 -0.01366 -0.01382 -3.12445 D17 0.13541 -0.00166 -0.03246 -0.06116 -0.09219 0.04322 D18 0.95047 -0.00366 -0.00725 -0.03466 -0.04246 0.90801 D19 -2.08668 -0.00452 -0.03876 -0.08215 -0.12083 -2.20751 D20 -0.98429 -0.00112 -0.00364 -0.02678 -0.02995 -1.01424 D21 2.26175 -0.00198 -0.03515 -0.07427 -0.10832 2.15343 D22 -0.86735 -0.00040 0.00765 0.00657 0.01508 -0.85228 D23 2.41048 -0.00085 -0.01796 -0.02884 -0.04632 2.36416 D24 -3.04504 -0.00312 -0.00181 -0.03280 -0.03413 -3.07917 D25 0.23279 -0.00357 -0.02742 -0.06821 -0.09552 0.13727 D26 1.14337 -0.00412 0.00196 -0.03145 -0.02888 1.11449 D27 -1.86199 -0.00457 -0.02366 -0.06686 -0.09027 -1.95226 D28 0.93012 0.00563 0.00133 0.03327 0.03551 0.96563 D29 -1.07426 0.00252 0.00104 0.01458 0.01609 -1.05817 D30 3.07023 0.00333 0.00333 0.03107 0.03515 3.10538 D31 1.06585 0.00022 0.00303 0.01239 0.01572 1.08158 D32 -1.05235 0.00274 0.00213 0.02305 0.02468 -1.02768 D33 -3.05673 -0.00037 0.00184 0.00437 0.00526 -3.05148 D34 -0.00226 -0.00006 0.00204 0.00803 0.01020 0.00794 D35 3.02999 0.00032 0.03380 0.05541 0.09155 3.12154 D36 -3.01276 -0.00052 -0.03065 -0.04880 -0.08150 -3.09426 D37 0.01949 -0.00014 0.00111 -0.00142 -0.00015 0.01933 D38 -0.06384 0.00020 -0.00239 0.01320 0.01069 -0.05316 D39 -2.93178 -0.00386 -0.03315 -0.09795 -0.12508 -3.05687 D40 2.93579 0.00091 0.02622 0.05164 0.07592 3.01171 D41 0.06784 -0.00315 -0.00455 -0.05952 -0.05985 0.00800 D42 -3.09226 -0.00161 -0.02750 -0.06425 -0.09235 3.09858 D43 -0.01198 -0.00035 -0.01263 0.00375 -0.00949 -0.02148 D44 0.20223 -0.00244 -0.05745 -0.10569 -0.16253 0.03970 D45 -3.00067 -0.00119 -0.04258 -0.03769 -0.07968 -3.08035 D46 3.05142 0.00263 0.05935 0.09725 0.15711 -3.07466 D47 -0.00161 0.00061 0.03695 -0.01561 0.02195 0.02034 D48 -0.37691 0.00544 0.08884 0.20612 0.29436 -0.08255 D49 2.85324 0.00341 0.06645 0.09326 0.15920 3.01244 D50 -0.03251 -0.00082 -0.00185 -0.00396 -0.00570 -0.03821 D51 1.89154 0.00196 -0.00236 0.02320 0.02112 1.91266 Item Value Threshold Converged? Maximum Force 0.043356 0.000450 NO RMS Force 0.007497 0.000300 NO Maximum Displacement 0.317202 0.001800 NO RMS Displacement 0.076855 0.001200 NO Predicted change in Energy=-1.482213D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709264 0.295499 0.037848 2 6 0 -1.499943 2.831461 0.091131 3 6 0 0.022857 1.220782 -0.904764 4 1 0 0.829298 0.830337 -1.504174 5 6 0 -0.389896 2.516351 -0.876977 6 1 0 0.030358 3.320167 -1.468847 7 1 0 -1.807180 3.894954 0.059199 8 1 0 -0.389802 -0.765107 -0.019875 9 6 0 -1.112700 2.316843 1.452801 10 6 0 -0.629638 0.923091 1.447528 11 8 0 -2.126568 0.248186 -0.282079 12 8 0 -3.306067 2.076631 -1.736013 13 16 0 -2.936764 1.735391 -0.370837 14 6 0 -1.285344 3.039163 2.549907 15 6 0 -0.300862 0.170465 2.531292 16 1 0 -1.052887 2.680766 3.539501 17 1 0 -0.286386 0.535542 3.545308 18 1 0 -1.690294 4.037804 2.546891 19 1 0 -0.062440 -0.885689 2.469343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.656900 0.000000 3 C 1.510188 2.430024 0.000000 4 H 2.243001 3.460471 1.078001 0.000000 5 C 2.423032 1.506231 1.360013 2.173120 0.000000 6 H 3.459160 2.239238 2.173859 2.615111 1.083072 7 H 3.763237 1.107443 3.380748 4.334400 2.187617 8 H 1.109176 3.765639 2.212933 2.496957 3.391546 9 C 2.500137 1.506298 2.837067 3.837285 2.447471 10 C 1.545125 2.497824 2.459197 3.293879 2.828299 11 O 1.453735 2.684261 2.440022 3.251086 2.917962 12 O 3.614195 2.677744 3.536267 4.325302 3.071701 13 S 2.683668 1.865272 3.051108 4.035691 2.711570 14 C 3.764306 2.476847 4.117360 5.078011 3.580321 15 C 2.529760 3.804350 3.607553 4.242367 4.138527 16 H 4.250783 3.480492 4.800029 5.692571 4.468990 17 H 3.541006 4.321493 4.513128 5.179664 4.846743 18 H 4.611135 2.742672 4.773303 5.748679 3.965946 19 H 2.779524 4.641068 3.978580 4.419138 4.783196 6 7 8 9 10 6 H 0.000000 7 H 2.458017 0.000000 8 H 4.354942 4.871486 0.000000 9 C 3.293822 2.216949 3.491385 0.000000 10 C 3.832338 3.485116 2.249623 1.475101 0.000000 11 O 3.936726 3.676602 2.027774 2.883934 2.384919 12 O 3.570643 2.962389 4.418733 3.877769 4.316117 13 S 3.538496 2.474793 3.586458 2.644040 3.047805 14 C 4.237974 2.684832 4.677418 1.324838 2.474460 15 C 5.102102 4.717209 2.718759 2.535580 1.359810 16 H 5.163895 3.762409 4.998287 2.119042 2.764944 17 H 5.744233 5.074586 3.796434 2.869567 2.160716 18 H 4.427392 2.494530 5.598885 2.119518 3.469154 19 H 5.762567 5.630938 2.513546 3.520315 2.153486 11 12 13 14 15 11 O 0.000000 12 O 2.616936 0.000000 13 S 1.695900 1.454832 0.000000 14 C 4.064155 4.835174 3.599688 0.000000 15 C 3.354743 5.556493 4.221294 3.032982 0.000000 16 H 4.655611 5.768263 4.442237 1.077859 2.807782 17 H 4.256494 6.275809 4.878558 2.873474 1.077831 18 H 4.749170 4.979979 3.920195 1.077626 4.109389 19 H 3.621688 6.081240 4.816474 4.111745 1.084501 16 17 18 19 16 H 0.000000 17 H 2.278056 0.000000 18 H 1.798087 3.903029 0.000000 19 H 3.853028 1.796594 5.186204 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 0.419947 1.467856 0.015868 2 6 0 -0.381525 -0.970781 0.701294 3 6 0 -0.135825 1.339295 1.414172 4 1 0 -0.143948 2.203620 2.058349 5 6 0 -0.549453 0.089991 1.757371 6 1 0 -0.956922 -0.192119 2.720401 7 1 0 -0.750008 -1.962694 1.028036 8 1 0 0.719716 2.497905 -0.265930 9 6 0 1.043688 -0.945068 0.214430 10 6 0 1.529737 0.403312 -0.134210 11 8 0 -0.585445 1.116799 -0.973723 12 8 0 -2.727366 -0.264325 -0.379568 13 16 0 -1.338026 -0.392045 -0.791827 14 6 0 1.744175 -2.055764 0.038736 15 6 0 2.732964 0.719085 -0.683405 16 1 0 2.751500 -2.068116 -0.344571 17 1 0 3.523320 0.010095 -0.868854 18 1 0 1.359252 -3.040725 0.246016 19 1 0 2.985750 1.717396 -1.023430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6234357 0.9815808 0.8779242 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 350.8032498561 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.009156 0.010365 -0.000251 Ang= -1.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.303423891857E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-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 0.001059121 0.005300888 0.004294326 2 6 0.011791987 -0.002429702 -0.007717998 3 6 -0.009523996 0.019159317 0.003343754 4 1 -0.001457713 -0.000023691 -0.001733863 5 6 0.001787249 -0.018307656 0.003939120 6 1 -0.001693632 -0.001362585 -0.000728470 7 1 0.000870980 -0.001573411 0.001617493 8 1 -0.001524685 0.001376747 0.000695625 9 6 -0.001271750 -0.004328245 -0.006486588 10 6 0.002034710 -0.030779469 0.017773367 11 8 0.009205607 0.001062195 0.000272816 12 8 0.000547404 -0.000144282 -0.001614690 13 16 -0.003942353 -0.000828652 -0.000752615 14 6 -0.003033064 0.008687805 0.012526353 15 6 -0.008539866 0.016113242 -0.025971141 16 1 0.001209013 0.000290439 0.002232577 17 1 0.000683968 0.002406348 -0.000809444 18 1 0.000457440 0.002337427 0.000796226 19 1 0.001339582 0.003043287 -0.001676852 ------------------------------------------------------------------- Cartesian Forces: Max 0.030779469 RMS 0.008179724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036190591 RMS 0.004973448 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= -8.86D-03 DEPred=-1.48D-02 R= 5.98D-01 TightC=F SS= 1.41D+00 RLast= 6.36D-01 DXNew= 4.0363D+00 1.9069D+00 Trust test= 5.98D-01 RLast= 6.36D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.00268 0.00311 0.00421 Eigenvalues --- 0.00427 0.00443 0.00719 0.01222 0.01565 Eigenvalues --- 0.03197 0.04868 0.05010 0.06949 0.07567 Eigenvalues --- 0.08084 0.08714 0.10602 0.11021 0.12630 Eigenvalues --- 0.14439 0.15193 0.15882 0.15979 0.16006 Eigenvalues --- 0.16024 0.16091 0.18576 0.20578 0.22468 Eigenvalues --- 0.24420 0.25407 0.26149 0.27591 0.27898 Eigenvalues --- 0.28749 0.29480 0.29751 0.31341 0.31462 Eigenvalues --- 0.31576 0.31652 0.36108 0.37154 0.37222 Eigenvalues --- 0.37232 0.39883 0.56359 0.63677 0.73629 Eigenvalues --- 1.04789 RFO step: Lambda=-6.76678165D-03 EMin= 2.30316067D-03 Quartic linear search produced a step of -0.17592. Iteration 1 RMS(Cart)= 0.05883184 RMS(Int)= 0.00498410 Iteration 2 RMS(Cart)= 0.00638623 RMS(Int)= 0.00159420 Iteration 3 RMS(Cart)= 0.00004262 RMS(Int)= 0.00159365 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00159365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85384 -0.00324 -0.00244 -0.00103 -0.00327 2.85057 R2 2.09604 -0.00179 -0.00037 -0.00276 -0.00313 2.09291 R3 2.91986 -0.00808 0.00651 -0.03978 -0.03268 2.88718 R4 2.74716 -0.00802 -0.00655 -0.00336 -0.01013 2.73703 R5 2.84636 -0.00679 -0.00348 -0.01128 -0.01528 2.83108 R6 2.09276 -0.00180 -0.00128 -0.00536 -0.00664 2.08613 R7 2.84649 0.00216 0.00273 -0.01316 -0.01057 2.83592 R8 3.52485 0.00172 0.00501 -0.00750 -0.00242 3.52244 R9 2.03713 -0.00012 -0.00020 -0.00095 -0.00115 2.03598 R10 2.57005 -0.02041 -0.01637 -0.00011 -0.01686 2.55319 R11 2.04671 -0.00127 -0.00087 -0.00120 -0.00206 2.04465 R12 2.78754 0.00325 -0.00682 0.02199 0.01578 2.80332 R13 2.50358 0.01923 0.01422 0.00789 0.02211 2.52569 R14 2.56967 -0.03619 -0.01549 -0.05435 -0.06984 2.49983 R15 3.20479 -0.00142 0.00237 -0.00468 -0.00255 3.20224 R16 2.74923 0.00134 0.00112 -0.00451 -0.00339 2.74584 R17 2.03686 0.00221 0.00206 -0.00102 0.00104 2.03790 R18 2.03642 0.00199 0.00120 0.00087 0.00207 2.03849 R19 2.03681 0.00006 0.00003 0.00086 0.00089 2.03770 R20 2.04941 -0.00257 0.00109 -0.00744 -0.00635 2.04307 A1 1.99737 0.00163 -0.00159 0.00970 0.00764 2.00501 A2 1.87089 0.00139 -0.00616 0.03827 0.03238 1.90327 A3 1.93394 -0.00314 0.00673 -0.03347 -0.02676 1.90718 A4 2.00537 -0.00139 0.00600 -0.01912 -0.01369 1.99168 A5 1.81133 -0.00110 -0.00437 0.00357 -0.00082 1.81051 A6 1.83822 0.00239 0.00031 -0.00439 -0.00354 1.83467 A7 1.96798 0.00070 -0.00426 0.01390 0.00951 1.97749 A8 1.89662 0.00228 -0.00483 0.03073 0.02612 1.92274 A9 1.86040 -0.00263 0.00839 -0.03915 -0.03054 1.82986 A10 2.01028 -0.00227 0.00137 -0.01192 -0.01063 1.99965 A11 1.92139 -0.00015 -0.00011 -0.00003 -0.00029 1.92110 A12 1.79380 0.00207 0.00047 0.00244 0.00279 1.79659 A13 2.08038 -0.00069 0.00219 -0.01439 -0.01248 2.06789 A14 2.00841 0.00234 0.00105 0.00101 0.00221 2.01063 A15 2.19374 -0.00164 -0.00443 0.01558 0.01087 2.20462 A16 2.02204 0.00255 0.00168 0.00044 0.00161 2.02365 A17 2.07366 -0.00114 0.00221 -0.01614 -0.01384 2.05982 A18 2.18716 -0.00140 -0.00474 0.01709 0.01245 2.19960 A19 1.98642 -0.00613 -0.00193 -0.00872 -0.00996 1.97646 A20 2.12801 0.00275 -0.00174 0.01631 0.01327 2.14128 A21 2.16612 0.00351 0.00256 -0.00198 -0.00070 2.16543 A22 1.94998 0.00114 -0.00139 0.00812 0.00504 1.95502 A23 2.11155 0.00146 -0.01200 0.04839 0.03157 2.14312 A24 2.21340 -0.00227 0.00955 -0.03367 -0.02876 2.18465 A25 2.03615 0.00153 0.00285 -0.01044 -0.00803 2.02812 A26 1.70555 -0.00401 -0.00650 0.01021 0.00365 1.70920 A27 1.86514 0.00027 -0.00132 -0.00408 -0.00548 1.85966 A28 1.95635 -0.00042 -0.00051 -0.00351 -0.00387 1.95248 A29 2.15424 0.00040 0.00210 0.00085 -0.00015 2.15409 A30 2.15544 0.00076 0.00157 -0.00024 -0.00176 2.15368 A31 1.97333 -0.00113 -0.00388 0.00177 -0.00523 1.96810 A32 2.17194 -0.00196 0.00354 -0.01197 -0.01569 2.15625 A33 2.14914 -0.00055 -0.00556 0.01916 0.00633 2.15548 A34 1.96129 0.00261 0.00164 0.00066 -0.00508 1.95621 D1 -0.07366 0.00011 -0.02116 0.07908 0.05786 -0.01580 D2 3.10458 -0.00020 -0.00562 0.01682 0.01136 3.11594 D3 2.17193 0.00065 -0.01941 0.09267 0.07311 2.24504 D4 -0.93302 0.00034 -0.00387 0.03041 0.02662 -0.90640 D5 -2.11418 0.00265 -0.01919 0.09166 0.07264 -2.04154 D6 1.06406 0.00235 -0.00366 0.02940 0.02614 1.09020 D7 0.93450 -0.00328 0.00453 -0.04729 -0.04314 0.89136 D8 -2.33579 -0.00090 -0.01415 0.12676 0.11447 -2.22132 D9 -3.10771 -0.00099 0.00170 -0.01682 -0.01597 -3.12367 D10 -0.09481 0.00140 -0.01698 0.15724 0.14164 0.04683 D11 -1.12595 -0.00151 -0.00039 -0.02482 -0.02586 -1.15181 D12 1.88695 0.00087 -0.01908 0.14923 0.13174 2.01869 D13 -0.93247 0.00058 0.00442 -0.01889 -0.01431 -0.94677 D14 -3.08437 0.00101 0.00546 -0.01455 -0.00870 -3.09308 D15 1.08504 0.00201 0.00060 0.00739 0.00870 1.09373 D16 -3.12445 -0.00040 0.00243 -0.00657 -0.00410 -3.12855 D17 0.04322 -0.00077 0.01622 -0.06184 -0.04540 -0.00218 D18 0.90801 0.00023 0.00747 -0.02642 -0.01931 0.88870 D19 -2.20751 -0.00014 0.02126 -0.08168 -0.06061 -2.26812 D20 -1.01424 -0.00191 0.00527 -0.02441 -0.01909 -1.03333 D21 2.15343 -0.00229 0.01906 -0.07967 -0.06039 2.09303 D22 -0.85228 0.00214 -0.00265 0.00729 0.00472 -0.84756 D23 2.36416 0.00017 0.00815 -0.07220 -0.06370 2.30046 D24 -3.07917 0.00104 0.00600 -0.02841 -0.02238 -3.10155 D25 0.13727 -0.00094 0.01680 -0.10790 -0.09080 0.04646 D26 1.11449 0.00103 0.00508 -0.02370 -0.01829 1.09620 D27 -1.95226 -0.00095 0.01588 -0.10319 -0.08671 -2.03897 D28 0.96563 -0.00027 -0.00625 0.02475 0.01851 0.98414 D29 -1.05817 0.00173 -0.00283 0.02567 0.02289 -1.03528 D30 3.10538 -0.00114 -0.00618 0.01719 0.01114 3.11652 D31 1.08158 0.00085 -0.00277 0.01811 0.01552 1.09710 D32 -1.02768 -0.00268 -0.00434 0.00453 0.00008 -1.02759 D33 -3.05148 -0.00069 -0.00092 0.00545 0.00446 -3.04702 D34 0.00794 -0.00012 -0.00179 0.00281 0.00100 0.00894 D35 3.12154 0.00030 -0.01611 0.06156 0.04562 -3.11603 D36 -3.09426 -0.00048 0.01434 -0.06337 -0.04914 3.13979 D37 0.01933 -0.00006 0.00003 -0.00461 -0.00451 0.01482 D38 -0.05316 0.00009 -0.00188 0.02589 0.02387 -0.02929 D39 -3.05687 -0.00282 0.02201 -0.16827 -0.14374 3.08257 D40 3.01171 0.00207 -0.01336 0.10827 0.09406 3.10577 D41 0.00800 -0.00085 0.01053 -0.08589 -0.07355 -0.06555 D42 3.09858 0.00176 0.01625 0.12397 0.14018 -3.04443 D43 -0.02148 -0.00016 0.00167 -0.02249 -0.02053 -0.04200 D44 0.03970 0.00000 0.02859 0.03628 0.06458 0.10429 D45 -3.08035 -0.00192 0.01402 -0.11017 -0.09612 3.10672 D46 -3.07466 -0.00266 -0.02764 -0.18313 -0.21000 2.99853 D47 0.02034 0.00030 -0.00386 0.04247 0.03827 0.05860 D48 -0.08255 0.00044 -0.05178 0.02372 -0.02772 -0.11027 D49 3.01244 0.00340 -0.02801 0.24932 0.22054 -3.05020 D50 -0.03821 0.00051 0.00100 -0.00201 -0.00068 -0.03889 D51 1.91266 -0.00128 -0.00372 -0.00265 -0.00624 1.90642 Item Value Threshold Converged? Maximum Force 0.036191 0.000450 NO RMS Force 0.004973 0.000300 NO Maximum Displacement 0.241236 0.001800 NO RMS Displacement 0.061097 0.001200 NO Predicted change in Energy=-4.991133D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740077 0.283917 0.046899 2 6 0 -1.508080 2.818361 0.107601 3 6 0 0.009073 1.213867 -0.874736 4 1 0 0.790802 0.804748 -1.493039 5 6 0 -0.392977 2.503337 -0.842000 6 1 0 0.005477 3.309656 -1.443473 7 1 0 -1.810269 3.879972 0.089508 8 1 0 -0.423449 -0.776210 -0.002826 9 6 0 -1.191403 2.282859 1.473278 10 6 0 -0.737184 0.870746 1.457533 11 8 0 -2.134380 0.245036 -0.343220 12 8 0 -3.212236 2.108088 -1.821185 13 16 0 -2.924814 1.740475 -0.445115 14 6 0 -1.318837 3.016046 2.583474 15 6 0 -0.337519 0.187005 2.517110 16 1 0 -1.013509 2.673908 3.559532 17 1 0 -0.209006 0.623963 3.494499 18 1 0 -1.620352 4.051766 2.579683 19 1 0 0.065216 -0.814903 2.463660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.648947 0.000000 3 C 1.508458 2.416845 0.000000 4 H 2.232995 3.449861 1.077394 0.000000 5 C 2.415874 1.498144 1.351092 2.170343 0.000000 6 H 3.454295 2.222173 2.171590 2.625596 1.081981 7 H 3.752165 1.103931 3.368663 4.327474 2.184387 8 H 1.107518 3.756270 2.215335 2.488889 3.385347 9 C 2.496802 1.500707 2.845532 3.861733 2.458985 10 C 1.527830 2.491948 2.472673 3.323397 2.841072 11 O 1.448373 2.686539 2.411541 3.192499 2.895029 12 O 3.595679 2.669991 3.474510 4.222640 3.010522 13 S 2.671463 1.863993 3.011574 3.972346 2.673888 14 C 3.772758 2.490952 4.119516 5.094936 3.585242 15 C 2.504673 3.754994 3.560785 4.211414 4.080698 16 H 4.257394 3.490171 4.779134 5.681352 4.448330 17 H 3.504798 4.239582 4.414268 5.089974 4.729812 18 H 4.624561 2.764975 4.758330 5.739674 3.951202 19 H 2.774281 4.607264 3.906910 4.336497 4.706171 6 7 8 9 10 6 H 0.000000 7 H 2.443813 0.000000 8 H 4.353589 4.859201 0.000000 9 C 3.315760 2.201950 3.482318 0.000000 10 C 3.862080 3.475406 2.223408 1.483451 0.000000 11 O 3.896336 3.674923 2.021409 2.888181 2.363552 12 O 3.455446 2.959026 4.404876 3.868823 4.290325 13 S 3.470684 2.470927 3.575773 2.641803 3.026917 14 C 4.249272 2.684723 4.676738 1.336540 2.491661 15 C 5.055176 4.658352 2.699119 2.492249 1.322851 16 H 5.145149 3.759053 4.994185 2.130028 2.783190 17 H 5.625168 4.975902 3.773295 2.793273 2.118750 18 H 4.402253 2.503309 5.604577 2.130062 3.486846 19 H 5.681658 5.585328 2.514726 3.486556 2.120742 11 12 13 14 15 11 O 0.000000 12 O 2.610961 0.000000 13 S 1.694552 1.453038 0.000000 14 C 4.112072 4.879587 3.657676 0.000000 15 C 3.378396 5.547554 4.228728 2.995140 0.000000 16 H 4.731515 5.840091 4.534488 1.078412 2.779980 17 H 4.310305 6.283193 4.913529 2.789938 1.078303 18 H 4.826880 5.067506 4.024064 1.078722 4.072585 19 H 3.720251 6.135590 4.891954 4.075061 1.081144 16 17 18 19 16 H 0.000000 17 H 2.203118 0.000000 18 H 1.796345 3.818196 0.000000 19 H 3.812660 1.791134 5.151608 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 0.391602 1.466250 0.023674 2 6 0 -0.339764 -0.999432 0.658050 3 6 0 -0.162916 1.288908 1.415257 4 1 0 -0.232775 2.153340 2.054518 5 6 0 -0.539113 0.029610 1.728456 6 1 0 -0.977664 -0.289304 2.664752 7 1 0 -0.673359 -2.008924 0.955211 8 1 0 0.674503 2.504993 -0.236280 9 6 0 1.065067 -0.935470 0.134143 10 6 0 1.501135 0.441194 -0.205367 11 8 0 -0.633363 1.136321 -0.945024 12 8 0 -2.723839 -0.296379 -0.317014 13 16 0 -1.351194 -0.390241 -0.784297 14 6 0 1.830649 -2.021084 -0.013050 15 6 0 2.710412 0.775913 -0.624353 16 1 0 2.867930 -1.981207 -0.305337 17 1 0 3.537845 0.085895 -0.668702 18 1 0 1.513625 -3.013558 0.266472 19 1 0 3.024181 1.797750 -0.786434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6594468 0.9852848 0.8730435 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 351.6005858102 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.011737 -0.001852 -0.010920 Ang= -1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.318557898730E-01 A.U. after 14 cycles NFock= 13 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 -0.003199723 -0.001141695 -0.000424009 2 6 0.004138337 -0.000945844 -0.003551306 3 6 -0.003880862 0.009364375 0.002482711 4 1 0.000218943 0.000705201 -0.001595152 5 6 0.002005301 -0.008954541 0.001975195 6 1 0.000532141 -0.000875168 -0.001177038 7 1 0.000473707 0.000766093 0.000876187 8 1 -0.000279975 -0.000300523 -0.000735846 9 6 -0.003023529 0.001370429 0.005893200 10 6 -0.001295905 0.007253075 -0.010453217 11 8 0.002613491 -0.000094983 -0.001384302 12 8 -0.000376919 0.000382139 -0.003639061 13 16 -0.007722066 -0.001967235 0.000466010 14 6 0.007990137 0.004022421 -0.002633960 15 6 0.017656609 -0.004298713 0.006990674 16 1 -0.003672398 -0.001775591 0.001891786 17 1 -0.005401508 -0.000797569 0.003909191 18 1 -0.002575073 0.000131447 0.000481798 19 1 -0.004200708 -0.002843318 0.000627140 ------------------------------------------------------------------- Cartesian Forces: Max 0.017656609 RMS 0.004406694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015770046 RMS 0.002543953 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.51D-03 DEPred=-4.99D-03 R= 3.03D-01 Trust test= 3.03D-01 RLast= 5.33D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00285 0.00311 0.00395 0.00413 Eigenvalues --- 0.00442 0.00710 0.00993 0.01330 0.01601 Eigenvalues --- 0.03242 0.04734 0.04870 0.07053 0.07720 Eigenvalues --- 0.07862 0.08691 0.10530 0.11166 0.12447 Eigenvalues --- 0.14447 0.15208 0.15943 0.15998 0.16013 Eigenvalues --- 0.16042 0.16092 0.18469 0.20722 0.22072 Eigenvalues --- 0.22749 0.24839 0.26426 0.27554 0.28060 Eigenvalues --- 0.29289 0.29515 0.31103 0.31393 0.31478 Eigenvalues --- 0.31578 0.31762 0.36472 0.37160 0.37181 Eigenvalues --- 0.37230 0.39961 0.52243 0.63459 0.63755 Eigenvalues --- 1.04836 RFO step: Lambda=-6.16386453D-03 EMin= 2.30913489D-03 Quartic linear search produced a step of -0.37975. Iteration 1 RMS(Cart)= 0.04910960 RMS(Int)= 0.01406502 Iteration 2 RMS(Cart)= 0.01287949 RMS(Int)= 0.00577195 Iteration 3 RMS(Cart)= 0.00048056 RMS(Int)= 0.00574962 Iteration 4 RMS(Cart)= 0.00000789 RMS(Int)= 0.00574961 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.00574961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85057 -0.00047 0.00124 -0.01367 -0.01258 2.83799 R2 2.09291 0.00024 0.00119 -0.00807 -0.00688 2.08602 R3 2.88718 0.00255 0.01241 -0.01139 0.00072 2.88790 R4 2.73703 -0.00030 0.00385 -0.05115 -0.04724 2.68979 R5 2.83108 -0.00100 0.00580 -0.04242 -0.03640 2.79468 R6 2.08613 0.00059 0.00252 -0.01094 -0.00842 2.07771 R7 2.83592 0.00386 0.00401 0.01676 0.02092 2.85685 R8 3.52244 0.00651 0.00092 0.03946 0.04040 3.56284 R9 2.03598 0.00081 0.00044 0.00650 0.00694 2.04292 R10 2.55319 -0.01016 0.00640 -0.05676 -0.05029 2.50290 R11 2.04465 0.00020 0.00078 -0.00070 0.00008 2.04473 R12 2.80332 0.00288 -0.00599 0.03859 0.03239 2.83570 R13 2.52569 0.00092 -0.00840 0.01637 0.00797 2.53367 R14 2.49983 0.01577 0.02652 -0.08828 -0.06176 2.43807 R15 3.20224 0.00081 0.00097 0.01811 0.01921 3.22145 R16 2.74584 0.00362 0.00129 0.00570 0.00699 2.75283 R17 2.03790 0.00124 -0.00040 0.00979 0.00939 2.04730 R18 2.03849 0.00084 -0.00079 0.00777 0.00698 2.04547 R19 2.03770 0.00258 -0.00034 0.00878 0.00844 2.04614 R20 2.04307 0.00104 0.00241 -0.00193 0.00048 2.04354 A1 2.00501 0.00058 -0.00290 0.00322 0.00016 2.00517 A2 1.90327 -0.00078 -0.01230 0.02279 0.01023 1.91350 A3 1.90718 -0.00147 0.01016 -0.02663 -0.01646 1.89071 A4 1.99168 -0.00023 0.00520 0.00665 0.01213 2.00381 A5 1.81051 -0.00078 0.00031 -0.02055 -0.02037 1.79015 A6 1.83467 0.00283 0.00135 0.01028 0.01143 1.84610 A7 1.97749 0.00071 -0.00361 -0.00836 -0.01188 1.96561 A8 1.92274 -0.00019 -0.00992 0.03021 0.02027 1.94301 A9 1.82986 -0.00075 0.01160 -0.01629 -0.00495 1.82492 A10 1.99965 -0.00155 0.00404 -0.01946 -0.01533 1.98432 A11 1.92110 -0.00072 0.00011 0.00459 0.00473 1.92583 A12 1.79659 0.00273 -0.00106 0.01096 0.00990 1.80649 A13 2.06789 0.00057 0.00474 -0.00332 0.00164 2.06954 A14 2.01063 0.00149 -0.00084 0.00782 0.00685 2.01748 A15 2.20462 -0.00207 -0.00413 -0.00480 -0.00870 2.19591 A16 2.02365 0.00140 -0.00061 0.00652 0.00604 2.02969 A17 2.05982 0.00073 0.00526 -0.00564 -0.00043 2.05938 A18 2.19960 -0.00214 -0.00473 -0.00148 -0.00625 2.19336 A19 1.97646 -0.00240 0.00378 -0.03201 -0.02846 1.94800 A20 2.14128 -0.00047 -0.00504 0.00887 0.00432 2.14560 A21 2.16543 0.00287 0.00027 0.02338 0.02413 2.18956 A22 1.95502 -0.00093 -0.00192 -0.00049 -0.00178 1.95324 A23 2.14312 -0.00103 -0.01199 -0.00107 -0.01099 2.13212 A24 2.18465 0.00198 0.01092 -0.00014 0.01275 2.19740 A25 2.02812 0.00177 0.00305 0.01685 0.02020 2.04832 A26 1.70920 -0.00332 -0.00139 -0.03251 -0.03379 1.67541 A27 1.85966 0.00070 0.00208 -0.00717 -0.00529 1.85437 A28 1.95248 -0.00029 0.00147 -0.00665 -0.00564 1.94684 A29 2.15409 0.00043 0.00006 0.01421 0.00135 2.15544 A30 2.15368 0.00040 0.00067 0.01760 0.00535 2.15903 A31 1.96810 -0.00022 0.00199 -0.00262 -0.01375 1.95434 A32 2.15625 0.00117 0.00596 0.01310 -0.01155 2.14470 A33 2.15548 0.00030 -0.00241 0.02189 -0.01111 2.14436 A34 1.95621 -0.00002 0.00193 0.03015 0.00019 1.95640 D1 -0.01580 -0.00023 -0.02197 0.02233 0.00050 -0.01531 D2 3.11594 -0.00079 -0.00432 -0.00831 -0.01258 3.10336 D3 2.24504 -0.00075 -0.02776 0.05439 0.02681 2.27186 D4 -0.90640 -0.00131 -0.01011 0.02375 0.01374 -0.89266 D5 -2.04154 0.00141 -0.02758 0.06460 0.03693 -2.00460 D6 1.09020 0.00085 -0.00993 0.03396 0.02386 1.11406 D7 0.89136 0.00015 0.01638 -0.02255 -0.00578 0.88558 D8 -2.22132 -0.00080 -0.04347 0.03923 -0.00510 -2.22642 D9 -3.12367 0.00008 0.00606 0.00727 0.01396 -3.10971 D10 0.04683 -0.00087 -0.05379 0.06904 0.01463 0.06146 D11 -1.15181 0.00074 0.00982 -0.00795 0.00235 -1.14946 D12 2.01869 -0.00021 -0.05003 0.05383 0.00302 2.02171 D13 -0.94677 0.00050 0.00543 -0.00343 0.00224 -0.94453 D14 -3.09308 0.00103 0.00330 0.01840 0.02141 -3.07167 D15 1.09373 0.00039 -0.00330 0.01573 0.01214 1.10588 D16 -3.12855 0.00004 0.00156 0.00206 0.00348 -3.12507 D17 -0.00218 -0.00056 0.01724 -0.03774 -0.02073 -0.02291 D18 0.88870 0.00175 0.00733 0.00960 0.01704 0.90574 D19 -2.26812 0.00114 0.02302 -0.03020 -0.00716 -2.27529 D20 -1.03333 -0.00093 0.00725 -0.00758 -0.00042 -1.03376 D21 2.09303 -0.00154 0.02293 -0.04738 -0.02463 2.06840 D22 -0.84756 0.00052 -0.00179 0.01464 0.01252 -0.83503 D23 2.30046 0.00027 0.02419 -0.02524 -0.00121 2.29926 D24 -3.10155 0.00102 0.00850 0.01586 0.02411 -3.07744 D25 0.04646 0.00077 0.03448 -0.02403 0.01039 0.05685 D26 1.09620 0.00092 0.00695 0.01326 0.01998 1.11618 D27 -2.03897 0.00067 0.03293 -0.02663 0.00626 -2.03271 D28 0.98414 -0.00078 -0.00703 0.01211 0.00514 0.98928 D29 -1.03528 0.00064 -0.00869 0.03436 0.02557 -1.00971 D30 3.11652 -0.00078 -0.00423 -0.00514 -0.00944 3.10708 D31 1.09710 0.00065 -0.00589 0.01711 0.01100 1.10809 D32 -1.02759 -0.00138 -0.00003 -0.01940 -0.01936 -1.04695 D33 -3.04702 0.00004 -0.00169 0.00285 0.00108 -3.04594 D34 0.00894 -0.00024 -0.00038 -0.01857 -0.01899 -0.01005 D35 -3.11603 0.00039 -0.01732 0.02491 0.00726 -3.10877 D36 3.13979 -0.00083 0.01866 -0.05198 -0.03307 3.10671 D37 0.01482 -0.00020 0.00171 -0.00851 -0.00683 0.00799 D38 -0.02929 -0.00069 -0.00906 -0.00569 -0.01456 -0.04385 D39 3.08257 0.00023 0.05459 -0.06924 -0.01575 3.06682 D40 3.10577 -0.00044 -0.03572 0.03477 -0.00051 3.10527 D41 -0.06555 0.00047 0.02793 -0.02878 -0.00170 -0.06725 D42 -3.04443 -0.00355 -0.05323 -0.13769 -0.18989 3.04886 D43 -0.04200 0.00224 0.00780 0.13837 0.14528 0.10328 D44 0.10429 -0.00381 -0.02453 -0.18172 -0.20536 -0.10107 D45 3.10672 0.00198 0.03650 0.09434 0.12982 -3.04665 D46 2.99853 0.00575 0.07975 0.18531 0.26117 -3.02348 D47 0.05860 -0.00375 -0.01453 -0.24442 -0.25532 -0.19672 D48 -0.11027 0.00474 0.01053 0.25538 0.26227 0.15200 D49 -3.05020 -0.00477 -0.08375 -0.17435 -0.25422 2.97876 D50 -0.03889 0.00047 0.00026 -0.00161 -0.00159 -0.04049 D51 1.90642 -0.00044 0.00237 -0.02749 -0.02503 1.88139 Item Value Threshold Converged? Maximum Force 0.015770 0.000450 NO RMS Force 0.002544 0.000300 NO Maximum Displacement 0.218636 0.001800 NO RMS Displacement 0.055675 0.001200 NO Predicted change in Energy=-5.352755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708378 0.297918 0.057503 2 6 0 -1.475436 2.811428 0.110550 3 6 0 -0.007963 1.225528 -0.893473 4 1 0 0.741154 0.816721 -1.557102 5 6 0 -0.399365 2.490164 -0.851718 6 1 0 -0.027111 3.286991 -1.482012 7 1 0 -1.764321 3.871924 0.083387 8 1 0 -0.400137 -0.759672 -0.013430 9 6 0 -1.142019 2.307925 1.496475 10 6 0 -0.669827 0.883841 1.468405 11 8 0 -2.084643 0.244161 -0.301668 12 8 0 -3.209319 2.070586 -1.802131 13 16 0 -2.922751 1.724177 -0.416507 14 6 0 -1.256054 3.067911 2.595135 15 6 0 -0.240880 0.208921 2.480842 16 1 0 -1.099968 2.693785 3.599816 17 1 0 -0.306512 0.571027 3.499154 18 1 0 -1.679514 4.064056 2.595088 19 1 0 -0.050481 -0.854755 2.438868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.628483 0.000000 3 C 1.501798 2.382565 0.000000 4 H 2.230975 3.416604 1.081066 0.000000 5 C 2.393348 1.478884 1.324479 2.144472 0.000000 6 H 3.430568 2.204554 2.143916 2.588069 1.082025 7 H 3.726822 1.099475 3.323020 4.278186 2.155640 8 H 1.103876 3.731540 2.206648 2.484046 3.356213 9 C 2.509743 1.511777 2.858236 3.885146 2.469566 10 C 1.528213 2.491659 2.476546 3.339022 2.834853 11 O 1.423376 2.670565 2.371901 3.144689 2.861336 12 O 3.585429 2.685804 3.433434 4.151922 2.995859 13 S 2.676256 1.885371 2.995353 3.943176 2.672755 14 C 3.796364 2.507404 4.137933 5.128134 3.598402 15 C 2.469625 3.730342 3.531818 4.199858 4.041676 16 H 4.294357 3.511381 4.851587 5.788514 4.510927 17 H 3.475780 4.227105 4.451143 5.169497 4.756238 18 H 4.643946 2.789921 4.798060 5.800474 3.999548 19 H 2.726239 4.570827 3.928597 4.403214 4.705120 6 7 8 9 10 6 H 0.000000 7 H 2.410502 0.000000 8 H 4.321038 4.829291 0.000000 9 C 3.327608 2.197765 3.498622 0.000000 10 C 3.859168 3.470566 2.229284 1.500589 0.000000 11 O 3.858169 3.662176 1.982000 2.894992 2.354582 12 O 3.421778 2.981277 4.370506 3.900111 4.307411 13 S 3.458674 2.490918 3.563083 2.677923 3.055278 14 C 4.263968 2.685824 4.710371 1.340760 2.526527 15 C 5.022393 4.635326 2.680472 2.487337 1.290171 16 H 5.227609 3.767579 5.046947 2.138855 2.829104 17 H 5.680365 4.968761 3.757363 2.779498 2.086574 18 H 4.467327 2.520466 5.631121 2.140058 3.521739 19 H 5.703324 5.552209 2.478924 3.475932 2.085211 11 12 13 14 15 11 O 0.000000 12 O 2.617655 0.000000 13 S 1.704717 1.456735 0.000000 14 C 4.129357 4.913843 3.695063 0.000000 15 C 3.338123 5.533651 4.228837 3.036027 0.000000 16 H 4.710819 5.832562 4.515919 1.083382 2.857390 17 H 4.208901 6.227246 4.848388 2.820161 1.082768 18 H 4.811125 5.064559 4.011281 1.082416 4.116404 19 H 3.585522 6.043340 4.801457 4.106718 1.081397 16 17 18 19 16 H 0.000000 17 H 2.268436 0.000000 18 H 1.795270 3.860534 0.000000 19 H 3.878318 1.795164 5.183903 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 0.377373 1.462737 0.031349 2 6 0 -0.318801 -0.990340 0.669061 3 6 0 -0.207775 1.274117 1.401540 4 1 0 -0.335984 2.142142 2.033044 5 6 0 -0.547992 0.032401 1.712407 6 1 0 -1.007936 -0.282396 2.639840 7 1 0 -0.637105 -1.994494 0.984024 8 1 0 0.621586 2.507111 -0.229773 9 6 0 1.100067 -0.937777 0.149905 10 6 0 1.515215 0.465314 -0.182892 11 8 0 -0.617182 1.127532 -0.930158 12 8 0 -2.719805 -0.308517 -0.322826 13 16 0 -1.346973 -0.407556 -0.799901 14 6 0 1.870523 -2.027651 0.022593 15 6 0 2.688677 0.835132 -0.571175 16 1 0 2.857042 -2.013543 -0.424955 17 1 0 3.471155 0.132499 -0.828899 18 1 0 1.516234 -3.036591 0.190352 19 1 0 2.898755 1.830454 -0.938085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6568939 0.9879822 0.8712957 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 351.9711138471 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000196 0.002014 -0.005819 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.266909475854E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-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 0.004576146 -0.001549182 0.000033707 2 6 -0.008334694 0.002030938 0.010836551 3 6 0.014625099 -0.020558931 -0.003692392 4 1 0.000695561 -0.000376509 -0.000632501 5 6 -0.000615599 0.019952325 -0.005367395 6 1 0.001334332 0.001390011 -0.001972628 7 1 -0.001948965 0.003046159 0.001276013 8 1 0.003223615 -0.003166803 0.000947307 9 6 0.003349398 0.000171002 0.000594840 10 6 -0.013380112 0.044262272 -0.046884336 11 8 -0.018704746 -0.000467845 -0.004233704 12 8 -0.000431379 -0.000585897 0.000643490 13 16 0.003309918 0.000382947 0.000086793 14 6 -0.013159382 -0.009496166 -0.004260833 15 6 -0.002148719 -0.036928983 0.052698735 16 1 0.004862290 0.001269748 -0.001959551 17 1 0.007939942 0.001468943 0.002727908 18 1 0.005330258 0.000601449 -0.001426413 19 1 0.009477036 -0.001445480 0.000584410 ------------------------------------------------------------------- Cartesian Forces: Max 0.052698735 RMS 0.013711497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068336066 RMS 0.007820529 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 5.16D-03 DEPred=-5.35D-03 R=-9.65D-01 Trust test=-9.65D-01 RLast= 6.43D-01 DXMaxT set to 1.20D+00 ITU= -1 0 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 -0.69299. Iteration 1 RMS(Cart)= 0.03852917 RMS(Int)= 0.00364467 Iteration 2 RMS(Cart)= 0.00349670 RMS(Int)= 0.00131047 Iteration 3 RMS(Cart)= 0.00001603 RMS(Int)= 0.00131039 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00131039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83799 0.00593 0.00872 0.00000 0.00873 2.84672 R2 2.08602 0.00387 0.00477 0.00000 0.00477 2.09079 R3 2.88790 0.00752 -0.00050 0.00000 -0.00049 2.88742 R4 2.68979 0.01677 0.03274 0.00000 0.03274 2.72253 R5 2.79468 0.01134 0.02522 0.00000 0.02523 2.81992 R6 2.07771 0.00342 0.00584 0.00000 0.00584 2.08354 R7 2.85685 -0.00269 -0.01450 0.00000 -0.01451 2.84233 R8 3.56284 0.00044 -0.02800 0.00000 -0.02801 3.53482 R9 2.04292 0.00101 -0.00481 0.00000 -0.00481 2.03811 R10 2.50290 0.02246 0.03485 0.00000 0.03487 2.53778 R11 2.04473 0.00263 -0.00006 0.00000 -0.00006 2.04467 R12 2.83570 -0.00338 -0.02244 0.00000 -0.02244 2.81326 R13 2.53367 -0.01034 -0.00553 0.00000 -0.00553 2.52814 R14 2.43807 0.06834 0.04280 0.00000 0.04280 2.48087 R15 3.22145 0.00009 -0.01331 0.00000 -0.01333 3.20812 R16 2.75283 -0.00067 -0.00484 0.00000 -0.00484 2.74799 R17 2.04730 -0.00156 -0.00651 0.00000 -0.00651 2.04079 R18 2.04547 -0.00153 -0.00484 0.00000 -0.00484 2.04063 R19 2.04614 0.00258 -0.00585 0.00000 -0.00585 2.04029 R20 2.04354 0.00307 -0.00033 0.00000 -0.00033 2.04321 A1 2.00517 -0.00229 -0.00011 0.00000 -0.00004 2.00514 A2 1.91350 0.00011 -0.00709 0.00000 -0.00707 1.90643 A3 1.89071 0.00247 0.01141 0.00000 0.01141 1.90213 A4 2.00381 0.00053 -0.00840 0.00000 -0.00841 1.99540 A5 1.79015 0.00216 0.01411 0.00000 0.01413 1.80428 A6 1.84610 -0.00273 -0.00792 0.00000 -0.00793 1.83817 A7 1.96561 -0.00015 0.00823 0.00000 0.00823 1.97384 A8 1.94301 -0.00104 -0.01405 0.00000 -0.01408 1.92893 A9 1.82492 0.00166 0.00343 0.00000 0.00347 1.82838 A10 1.98432 0.00113 0.01062 0.00000 0.01062 1.99495 A11 1.92583 -0.00012 -0.00328 0.00000 -0.00329 1.92255 A12 1.80649 -0.00153 -0.00686 0.00000 -0.00684 1.79965 A13 2.06954 0.00183 -0.00114 0.00000 -0.00114 2.06840 A14 2.01748 -0.00366 -0.00475 0.00000 -0.00473 2.01274 A15 2.19591 0.00182 0.00603 0.00000 0.00603 2.20195 A16 2.02969 -0.00284 -0.00418 0.00000 -0.00415 2.02553 A17 2.05938 0.00225 0.00030 0.00000 0.00032 2.05970 A18 2.19336 0.00061 0.00433 0.00000 0.00434 2.19770 A19 1.94800 0.00583 0.01972 0.00000 0.01971 1.96771 A20 2.14560 -0.00220 -0.00299 0.00000 -0.00298 2.14262 A21 2.18956 -0.00363 -0.01672 0.00000 -0.01671 2.17285 A22 1.95324 -0.00019 0.00124 0.00000 0.00125 1.95449 A23 2.13212 0.00197 0.00762 0.00000 0.00761 2.13973 A24 2.19740 -0.00175 -0.00884 0.00000 -0.00885 2.18855 A25 2.04832 -0.00300 -0.01400 0.00000 -0.01401 2.03431 A26 1.67541 0.00505 0.02341 0.00000 0.02340 1.69880 A27 1.85437 0.00031 0.00367 0.00000 0.00373 1.85809 A28 1.94684 0.00041 0.00391 0.00000 0.00400 1.95084 A29 2.15544 0.00005 -0.00094 0.00000 0.00206 2.15750 A30 2.15903 0.00007 -0.00371 0.00000 -0.00071 2.15832 A31 1.95434 0.00115 0.00953 0.00000 0.01253 1.96687 A32 2.14470 0.00333 0.00800 0.00000 0.01515 2.15985 A33 2.14436 0.00353 0.00770 0.00000 0.01485 2.15921 A34 1.95640 -0.00317 -0.00013 0.00000 0.00702 1.96342 D1 -0.01531 0.00148 -0.00034 0.00000 -0.00036 -0.01567 D2 3.10336 0.00141 0.00872 0.00000 0.00869 3.11205 D3 2.27186 0.00031 -0.01858 0.00000 -0.01860 2.25325 D4 -0.89266 0.00024 -0.00952 0.00000 -0.00955 -0.90221 D5 -2.00460 -0.00152 -0.02560 0.00000 -0.02558 -2.03019 D6 1.11406 -0.00159 -0.01653 0.00000 -0.01653 1.09753 D7 0.88558 0.00353 0.00401 0.00000 0.00397 0.88955 D8 -2.22642 0.00251 0.00354 0.00000 0.00351 -2.22291 D9 -3.10971 0.00086 -0.00967 0.00000 -0.00971 -3.11942 D10 0.06146 -0.00016 -0.01014 0.00000 -0.01017 0.05130 D11 -1.14946 0.00206 -0.00163 0.00000 -0.00166 -1.15112 D12 2.02171 0.00104 -0.00210 0.00000 -0.00212 2.01960 D13 -0.94453 -0.00218 -0.00156 0.00000 -0.00162 -0.94615 D14 -3.07167 -0.00184 -0.01484 0.00000 -0.01482 -3.08648 D15 1.10588 -0.00227 -0.00841 0.00000 -0.00842 1.09745 D16 -3.12507 -0.00074 -0.00241 0.00000 -0.00240 -3.12746 D17 -0.02291 -0.00028 0.01437 0.00000 0.01438 -0.00853 D18 0.90574 -0.00127 -0.01181 0.00000 -0.01180 0.89394 D19 -2.27529 -0.00081 0.00496 0.00000 0.00498 -2.27031 D20 -1.03376 0.00008 0.00029 0.00000 0.00030 -1.03346 D21 2.06840 0.00054 0.01707 0.00000 0.01708 2.08548 D22 -0.83503 -0.00126 -0.00868 0.00000 -0.00863 -0.84366 D23 2.29926 -0.00079 0.00084 0.00000 0.00083 2.30009 D24 -3.07744 -0.00110 -0.01671 0.00000 -0.01667 -3.09411 D25 0.05685 -0.00063 -0.00720 0.00000 -0.00721 0.04964 D26 1.11618 -0.00057 -0.01385 0.00000 -0.01383 1.10235 D27 -2.03271 -0.00010 -0.00434 0.00000 -0.00438 -2.03709 D28 0.98928 0.00195 -0.00356 0.00000 -0.00358 0.98569 D29 -1.00971 -0.00042 -0.01772 0.00000 -0.01771 -1.02742 D30 3.10708 0.00270 0.00654 0.00000 0.00654 3.11362 D31 1.10809 0.00032 -0.00762 0.00000 -0.00759 1.10050 D32 -1.04695 0.00308 0.01341 0.00000 0.01341 -1.03354 D33 -3.04594 0.00070 -0.00075 0.00000 -0.00071 -3.04665 D34 -0.01005 0.00045 0.01316 0.00000 0.01317 0.00312 D35 -3.10877 -0.00009 -0.00503 0.00000 -0.00500 -3.11377 D36 3.10671 0.00036 0.02292 0.00000 0.02289 3.12961 D37 0.00799 -0.00017 0.00473 0.00000 0.00473 0.01272 D38 -0.04385 -0.00023 0.01009 0.00000 0.01006 -0.03379 D39 3.06682 0.00092 0.01091 0.00000 0.01088 3.07770 D40 3.10527 -0.00071 0.00035 0.00000 0.00034 3.10560 D41 -0.06725 0.00043 0.00118 0.00000 0.00116 -0.06609 D42 3.04886 0.00402 0.13160 0.00000 0.13162 -3.10270 D43 0.10328 -0.00472 -0.10068 0.00000 -0.10073 0.00254 D44 -0.10107 0.00459 0.14231 0.00000 0.14237 0.04130 D45 -3.04665 -0.00415 -0.08996 0.00000 -0.08999 -3.13664 D46 -3.02348 -0.00621 -0.18099 0.00000 -0.18111 3.07859 D47 -0.19672 0.00829 0.17694 0.00000 0.17705 -0.01967 D48 0.15200 -0.00743 -0.18175 0.00000 -0.18187 -0.02986 D49 2.97876 0.00707 0.17617 0.00000 0.17630 -3.12813 D50 -0.04049 -0.00111 0.00111 0.00000 0.00113 -0.03936 D51 1.88139 0.00165 0.01734 0.00000 0.01731 1.89870 Item Value Threshold Converged? Maximum Force 0.068336 0.000450 NO RMS Force 0.007821 0.000300 NO Maximum Displacement 0.155600 0.001800 NO RMS Displacement 0.038697 0.001200 NO Predicted change in Energy=-1.384738D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730589 0.288369 0.049609 2 6 0 -1.498294 2.816481 0.107791 3 6 0 0.003760 1.217643 -0.881238 4 1 0 0.775835 0.808652 -1.513564 5 6 0 -0.395081 2.499491 -0.845732 6 1 0 -0.004477 3.302925 -1.456169 7 1 0 -1.796346 3.877788 0.086902 8 1 0 -0.416410 -0.770993 -0.006631 9 6 0 -1.176638 2.290750 1.479816 10 6 0 -0.716907 0.874934 1.460426 11 8 0 -2.119409 0.244825 -0.331054 12 8 0 -3.211506 2.096772 -1.816270 13 16 0 -2.924430 1.735709 -0.437198 14 6 0 -1.299954 3.032222 2.586530 15 6 0 -0.308070 0.193832 2.505626 16 1 0 -1.040173 2.680370 3.573941 17 1 0 -0.237524 0.606926 3.500650 18 1 0 -1.639171 4.057415 2.585444 19 1 0 0.031859 -0.831473 2.458305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.642746 0.000000 3 C 1.506418 2.406373 0.000000 4 H 2.232379 3.439743 1.078521 0.000000 5 C 2.408995 1.492236 1.342933 2.162401 0.000000 6 H 3.447050 2.216775 2.163103 2.614111 1.081995 7 H 3.744484 1.102563 3.354706 4.312448 2.175558 8 H 1.106400 3.748804 2.212726 2.487484 3.376479 9 C 2.500796 1.504097 2.849470 3.868991 2.462230 10 C 1.527956 2.491945 2.473904 3.328255 2.839211 11 O 1.440702 2.681750 2.399360 3.177840 2.884739 12 O 3.592600 2.674900 3.461949 4.201163 3.006057 13 S 2.672959 1.870547 3.006636 3.963579 2.673549 14 C 3.780063 2.496003 4.125262 5.105285 3.589292 15 C 2.493888 3.747604 3.551940 4.207938 4.068812 16 H 4.270646 3.498942 4.803955 5.716984 4.470164 17 H 3.500610 4.240655 4.430817 5.119563 4.743169 18 H 4.632675 2.774622 4.772988 5.760953 3.968356 19 H 2.763547 4.601505 3.918191 4.361107 4.711078 6 7 8 9 10 6 H 0.000000 7 H 2.433584 0.000000 8 H 4.343692 4.850169 0.000000 9 C 3.319408 2.200668 3.487369 0.000000 10 C 3.861246 3.474030 2.225226 1.488712 0.000000 11 O 3.884688 3.671169 2.009314 2.890308 2.360816 12 O 3.445216 2.965934 4.394477 3.878466 4.295655 13 S 3.467072 2.477046 3.571989 2.652884 3.035633 14 C 4.253817 2.685056 4.687172 1.337835 2.502388 15 C 5.045241 4.651530 2.693336 2.490735 1.312818 16 H 5.173224 3.763648 5.012133 2.134428 2.798400 17 H 5.647369 4.978166 3.772490 2.793021 2.112853 18 H 4.424490 2.509916 5.614937 2.134819 3.499203 19 H 5.693652 5.580594 2.506095 3.488005 2.113821 11 12 13 14 15 11 O 0.000000 12 O 2.613092 0.000000 13 S 1.697663 1.454173 0.000000 14 C 4.117449 4.890169 3.669169 0.000000 15 C 3.366052 5.543457 4.228823 3.007797 0.000000 16 H 4.727114 5.840346 4.531230 1.079938 2.803595 17 H 4.284222 6.271670 4.899006 2.801148 1.079674 18 H 4.824150 5.068673 4.022260 1.079856 4.087233 19 H 3.683327 6.112776 4.869703 4.088803 1.081222 16 17 18 19 16 H 0.000000 17 H 2.224586 0.000000 18 H 1.797826 3.835112 0.000000 19 H 3.837568 1.796675 5.168145 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 0.387221 1.465143 0.026340 2 6 0 -0.333747 -0.996796 0.661291 3 6 0 -0.177167 1.284348 1.411286 4 1 0 -0.264967 2.150078 2.048476 5 6 0 -0.542432 0.030321 1.723481 6 1 0 -0.987795 -0.287293 2.657015 7 1 0 -0.662793 -2.004713 0.963742 8 1 0 0.658441 2.505785 -0.233709 9 6 0 1.075500 -0.936427 0.139097 10 6 0 1.505467 0.448381 -0.198094 11 8 0 -0.628197 1.133789 -0.940486 12 8 0 -2.722787 -0.299813 -0.319418 13 16 0 -1.349975 -0.395350 -0.789395 14 6 0 1.842527 -2.023432 -0.001943 15 6 0 2.704046 0.794054 -0.607255 16 1 0 2.866916 -1.992248 -0.342415 17 1 0 3.523425 0.099783 -0.718165 18 1 0 1.515136 -3.022906 0.242915 19 1 0 2.990618 1.811755 -0.833531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6585290 0.9859610 0.8723082 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 351.6857615706 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000129 0.000728 -0.001744 Ang= -0.22 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000065 -0.001282 0.004075 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.330654964980E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9990 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 -0.000991336 -0.001279311 -0.000227859 2 6 0.000324193 -0.000193538 0.000738197 3 6 0.001634535 0.000685019 0.000740422 4 1 0.000341637 0.000386280 -0.001286986 5 6 0.001295102 -0.000560260 -0.000227936 6 1 0.000781351 -0.000197388 -0.001396125 7 1 -0.000263488 0.001440818 0.000992883 8 1 0.000754269 -0.001140348 -0.000197526 9 6 -0.001036015 0.001102179 0.004566575 10 6 -0.004389260 0.017738759 -0.020450435 11 8 -0.003687065 -0.000129740 -0.002318146 12 8 -0.000388592 0.000072370 -0.002328283 13 16 -0.004257920 -0.001234554 0.000441562 14 6 0.001589922 -0.000082514 -0.002975087 15 6 0.011372090 -0.013988824 0.020784923 16 1 -0.001179939 -0.000819035 0.000306574 17 1 -0.001514016 -0.000192091 0.002678954 18 1 -0.000090173 -0.000043198 -0.000228382 19 1 -0.000295296 -0.001564622 0.000386676 ------------------------------------------------------------------- Cartesian Forces: Max 0.020784923 RMS 0.005333072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030135584 RMS 0.003149493 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 10 ITU= 0 -1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00234 0.00325 0.00410 0.00425 Eigenvalues --- 0.00443 0.00710 0.01215 0.01496 0.03234 Eigenvalues --- 0.04101 0.04774 0.04864 0.07048 0.07713 Eigenvalues --- 0.07862 0.08746 0.10548 0.11278 0.12267 Eigenvalues --- 0.14576 0.15152 0.15915 0.15990 0.16004 Eigenvalues --- 0.16027 0.16050 0.18490 0.20644 0.22393 Eigenvalues --- 0.22640 0.24654 0.25966 0.27540 0.28028 Eigenvalues --- 0.29294 0.29681 0.30817 0.31380 0.31474 Eigenvalues --- 0.31578 0.32330 0.36011 0.37142 0.37166 Eigenvalues --- 0.37230 0.39701 0.60722 0.63559 0.73134 Eigenvalues --- 1.04689 RFO step: Lambda=-2.52573333D-03 EMin= 2.30306824D-03 Quartic linear search produced a step of -0.00067. Iteration 1 RMS(Cart)= 0.02200261 RMS(Int)= 0.00027228 Iteration 2 RMS(Cart)= 0.00034653 RMS(Int)= 0.00009205 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84672 0.00146 0.00000 -0.00196 -0.00193 2.84479 R2 2.09079 0.00132 0.00000 0.00175 0.00176 2.09255 R3 2.88742 0.00394 0.00000 0.00339 0.00344 2.89086 R4 2.72253 0.00468 0.00001 0.00692 0.00689 2.72942 R5 2.81992 0.00265 0.00001 0.00139 0.00135 2.82127 R6 2.08354 0.00144 0.00000 0.00246 0.00247 2.08601 R7 2.84233 0.00180 0.00000 0.00707 0.00704 2.84937 R8 3.53482 0.00453 -0.00001 0.00823 0.00824 3.54306 R9 2.03811 0.00085 0.00000 0.00151 0.00151 2.03962 R10 2.53778 -0.00067 0.00001 -0.03026 -0.03026 2.50751 R11 2.04467 0.00092 0.00000 0.00061 0.00061 2.04528 R12 2.81326 0.00071 -0.00001 0.00134 0.00138 2.81463 R13 2.52814 -0.00295 0.00000 0.00234 0.00233 2.53048 R14 2.48087 0.03014 0.00001 0.05795 0.05796 2.53883 R15 3.20812 0.00052 0.00000 0.00152 0.00148 3.20960 R16 2.74799 0.00230 0.00000 0.00278 0.00278 2.75076 R17 2.04079 0.00026 0.00000 0.00214 0.00214 2.04293 R18 2.04063 -0.00001 0.00000 0.00121 0.00121 2.04184 R19 2.04029 0.00230 0.00000 0.00542 0.00542 2.04570 R20 2.04321 0.00137 0.00000 0.00136 0.00136 2.04457 A1 2.00514 -0.00029 0.00000 -0.00154 -0.00159 2.00355 A2 1.90643 -0.00054 0.00000 -0.00538 -0.00545 1.90098 A3 1.90213 -0.00027 0.00000 -0.00538 -0.00531 1.89682 A4 1.99540 0.00002 0.00000 0.00059 0.00062 1.99602 A5 1.80428 0.00008 0.00000 -0.00251 -0.00255 1.80173 A6 1.83817 0.00117 0.00000 0.01586 0.01588 1.85405 A7 1.97384 0.00045 0.00000 -0.00003 -0.00004 1.97380 A8 1.92893 -0.00044 0.00000 0.00598 0.00596 1.93489 A9 1.82838 -0.00002 0.00000 0.00001 0.00007 1.82845 A10 1.99495 -0.00074 0.00000 -0.01080 -0.01071 1.98423 A11 1.92255 -0.00055 0.00000 -0.00037 -0.00039 1.92216 A12 1.79965 0.00143 0.00000 0.00664 0.00652 1.80617 A13 2.06840 0.00095 0.00000 0.00690 0.00672 2.07512 A14 2.01274 -0.00004 0.00000 -0.00075 -0.00080 2.01194 A15 2.20195 -0.00091 0.00000 -0.00654 -0.00670 2.19524 A16 2.02553 0.00013 0.00000 0.00356 0.00348 2.02901 A17 2.05970 0.00118 0.00000 0.00597 0.00585 2.06555 A18 2.19770 -0.00132 0.00000 -0.01009 -0.01019 2.18751 A19 1.96771 0.00010 0.00001 -0.00810 -0.00822 1.95949 A20 2.14262 -0.00095 0.00000 -0.00008 -0.00003 2.14260 A21 2.17285 0.00084 0.00000 0.00819 0.00824 2.18109 A22 1.95449 -0.00070 0.00000 -0.00345 -0.00383 1.95067 A23 2.13973 -0.00010 0.00000 0.00122 0.00093 2.14067 A24 2.18855 0.00083 0.00000 0.00348 0.00318 2.19173 A25 2.03431 0.00032 0.00000 0.00591 0.00584 2.04015 A26 1.69880 -0.00081 0.00001 -0.01362 -0.01360 1.68520 A27 1.85809 0.00055 0.00000 0.00286 0.00282 1.86091 A28 1.95084 -0.00012 0.00000 -0.00237 -0.00234 1.94850 A29 2.15750 -0.00021 0.00000 -0.00036 -0.00037 2.15713 A30 2.15832 -0.00012 0.00000 -0.00001 -0.00003 2.15829 A31 1.96687 0.00037 0.00000 0.00010 0.00008 1.96696 A32 2.15985 0.00060 0.00000 0.00116 0.00100 2.16085 A33 2.15921 0.00006 0.00000 -0.00104 -0.00121 2.15800 A34 1.96342 -0.00059 0.00000 0.00107 0.00090 1.96432 D1 -0.01567 0.00028 0.00000 0.02674 0.02682 0.01115 D2 3.11205 -0.00011 0.00000 -0.00174 -0.00170 3.11035 D3 2.25325 -0.00042 -0.00001 0.02143 0.02148 2.27473 D4 -0.90221 -0.00081 0.00000 -0.00706 -0.00704 -0.90925 D5 -2.03019 0.00054 -0.00001 0.03446 0.03453 -1.99566 D6 1.09753 0.00015 0.00000 0.00598 0.00601 1.10354 D7 0.88955 0.00116 0.00000 0.03051 0.03058 0.92013 D8 -2.22291 0.00020 0.00000 -0.01431 -0.01415 -2.23707 D9 -3.11942 0.00030 0.00000 0.02409 0.02409 -3.09534 D10 0.05130 -0.00066 0.00000 -0.02073 -0.02065 0.03065 D11 -1.15112 0.00112 0.00000 0.03097 0.03103 -1.12010 D12 2.01960 0.00015 0.00000 -0.01385 -0.01371 2.00589 D13 -0.94615 -0.00028 0.00000 0.00176 0.00179 -0.94436 D14 -3.08648 0.00015 0.00000 0.00768 0.00770 -3.07878 D15 1.09745 -0.00043 0.00000 0.00125 0.00120 1.09865 D16 -3.12746 -0.00020 0.00000 -0.00513 -0.00512 -3.13259 D17 -0.00853 -0.00048 0.00000 -0.03026 -0.03031 -0.03884 D18 0.89394 0.00081 0.00000 0.00455 0.00449 0.89843 D19 -2.27031 0.00054 0.00000 -0.02057 -0.02070 -2.29101 D20 -1.03346 -0.00063 0.00000 -0.00559 -0.00557 -1.03903 D21 2.08548 -0.00091 0.00001 -0.03072 -0.03076 2.05471 D22 -0.84366 -0.00001 0.00000 0.02658 0.02655 -0.81711 D23 2.30009 -0.00004 0.00000 0.02136 0.02140 2.32149 D24 -3.09411 0.00038 0.00000 0.03047 0.03042 -3.06368 D25 0.04964 0.00035 0.00000 0.02525 0.02528 0.07492 D26 1.10235 0.00050 0.00000 0.03226 0.03229 1.13464 D27 -2.03709 0.00047 0.00000 0.02703 0.02715 -2.00994 D28 0.98569 0.00003 0.00000 0.00425 0.00430 0.99000 D29 -1.02742 0.00032 -0.00001 0.01129 0.01129 -1.01612 D30 3.11362 0.00027 0.00000 0.00403 0.00408 3.11770 D31 1.10050 0.00055 0.00000 0.01107 0.01108 1.11158 D32 -1.03354 -0.00005 0.00000 -0.00504 -0.00497 -1.03851 D33 -3.04665 0.00023 0.00000 0.00200 0.00202 -3.04463 D34 0.00312 -0.00004 0.00000 -0.00764 -0.00766 -0.00454 D35 -3.11377 0.00022 0.00000 0.01949 0.01926 -3.09451 D36 3.12961 -0.00045 0.00001 -0.03851 -0.03830 3.09131 D37 0.01272 -0.00019 0.00000 -0.01138 -0.01138 0.00134 D38 -0.03379 -0.00055 0.00000 -0.03830 -0.03813 -0.07193 D39 3.07770 0.00043 0.00000 0.00797 0.00812 3.08582 D40 3.10560 -0.00052 0.00000 -0.03299 -0.03287 3.07274 D41 -0.06609 0.00046 0.00000 0.01328 0.01339 -0.05270 D42 -3.10270 -0.00118 0.00004 -0.03592 -0.03590 -3.13860 D43 0.00254 0.00008 -0.00003 -0.04600 -0.04605 -0.04351 D44 0.04130 -0.00122 0.00004 -0.04174 -0.04168 -0.00039 D45 -3.13664 0.00004 -0.00003 -0.05183 -0.05184 3.09470 D46 3.07859 0.00222 -0.00005 0.06035 0.06034 3.13894 D47 -0.01967 -0.00018 0.00005 0.02386 0.02396 0.00429 D48 -0.02986 0.00115 -0.00005 0.00949 0.00939 -0.02047 D49 -3.12813 -0.00125 0.00005 -0.02700 -0.02700 3.12806 D50 -0.03936 0.00002 0.00000 -0.00502 -0.00503 -0.04439 D51 1.89870 0.00021 0.00001 -0.00903 -0.00898 1.88972 Item Value Threshold Converged? Maximum Force 0.030136 0.000450 NO RMS Force 0.003149 0.000300 NO Maximum Displacement 0.105908 0.001800 NO RMS Displacement 0.021917 0.001200 NO Predicted change in Energy=-1.308938D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731042 0.296856 0.049421 2 6 0 -1.490386 2.814409 0.106366 3 6 0 -0.001205 1.221769 -0.887649 4 1 0 0.746408 0.810850 -1.548822 5 6 0 -0.389830 2.489908 -0.848819 6 1 0 -0.006508 3.281667 -1.479369 7 1 0 -1.778094 3.879991 0.089519 8 1 0 -0.422028 -0.764725 -0.011685 9 6 0 -1.174971 2.293835 1.485876 10 6 0 -0.689056 0.886115 1.460530 11 8 0 -2.123972 0.258102 -0.330566 12 8 0 -3.207383 2.104595 -1.828504 13 16 0 -2.930929 1.748259 -0.444492 14 6 0 -1.320727 3.035607 2.591154 15 6 0 -0.275897 0.182499 2.527860 16 1 0 -1.096217 2.677119 3.586040 17 1 0 -0.236359 0.581164 3.533542 18 1 0 -1.635523 4.069182 2.581563 19 1 0 0.060194 -0.844566 2.475218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.630194 0.000000 3 C 1.505399 2.396296 0.000000 4 H 2.236388 3.428870 1.079318 0.000000 5 C 2.394314 1.492952 1.326920 2.144826 0.000000 6 H 3.430926 2.221437 2.143209 2.583920 1.082318 7 H 3.733200 1.103867 3.343402 4.298476 2.177174 8 H 1.107329 3.737048 2.211461 2.492081 3.360724 9 C 2.499681 1.507824 2.856690 3.885915 2.470970 10 C 1.529777 2.488817 2.469767 3.335029 2.827505 11 O 1.444349 2.669653 2.396901 3.166821 2.873463 12 O 3.595384 2.682468 3.456034 4.169467 3.007798 13 S 2.681422 1.874909 3.009463 3.952352 2.677818 14 C 3.782710 2.500377 4.139230 5.134393 3.605242 15 C 2.522478 3.776979 3.580676 4.249620 4.091343 16 H 4.278630 3.504618 4.830216 5.765851 4.494664 17 H 3.530529 4.278493 4.473544 5.181603 4.782462 18 H 4.632524 2.778871 4.776421 5.774982 3.976605 19 H 2.795244 4.626431 3.947453 4.405019 4.729743 6 7 8 9 10 6 H 0.000000 7 H 2.440885 0.000000 8 H 4.324355 4.839684 0.000000 9 C 3.336735 2.197603 3.487750 0.000000 10 C 3.853252 3.468280 2.228002 1.489440 0.000000 11 O 3.865921 3.662537 2.011088 2.888646 2.379372 12 O 3.428264 2.978877 4.392269 3.892509 4.317917 13 S 3.460427 2.481628 3.577288 2.665964 3.065680 14 C 4.284493 2.679617 4.693075 1.339070 2.509509 15 C 5.072998 4.676917 2.714383 2.520279 1.343491 16 H 5.216447 3.759989 5.024384 2.136304 2.809140 17 H 5.698669 5.012035 3.796646 2.829694 2.143666 18 H 4.445790 2.503279 5.618199 2.136468 3.504916 19 H 5.715682 5.602884 2.534482 3.514825 2.141548 11 12 13 14 15 11 O 0.000000 12 O 2.612878 0.000000 13 S 1.698448 1.455642 0.000000 14 C 4.110497 4.894858 3.669491 0.000000 15 C 3.404658 5.591598 4.282017 3.039062 0.000000 16 H 4.716749 5.839699 4.524835 1.081072 2.831218 17 H 4.312630 6.316594 4.944448 2.843983 1.082540 18 H 4.821142 5.077306 4.027626 1.080494 4.117982 19 H 3.722752 6.156025 4.918767 4.120210 1.081939 16 17 18 19 16 H 0.000000 17 H 2.266084 0.000000 18 H 1.799351 3.876880 0.000000 19 H 3.869558 1.800194 5.199201 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 0.392527 1.459013 0.003921 2 6 0 -0.336387 -0.976524 0.678283 3 6 0 -0.183651 1.307646 1.386431 4 1 0 -0.306038 2.187368 1.999650 5 6 0 -0.545267 0.074663 1.717647 6 1 0 -1.013732 -0.210987 2.650576 7 1 0 -0.662822 -1.979170 1.004881 8 1 0 0.662731 2.495850 -0.275607 9 6 0 1.077086 -0.940383 0.154527 10 6 0 1.520969 0.442138 -0.177191 11 8 0 -0.623698 1.110510 -0.961469 12 8 0 -2.732041 -0.290906 -0.314896 13 16 0 -1.360142 -0.409962 -0.786714 14 6 0 1.827192 -2.041053 0.016779 15 6 0 2.746810 0.788123 -0.604482 16 1 0 2.842417 -2.030425 -0.354598 17 1 0 3.559215 0.085028 -0.736954 18 1 0 1.498369 -3.029614 0.303292 19 1 0 3.032371 1.802794 -0.848388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6587340 0.9775708 0.8643683 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 351.1511259436 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.008190 0.001276 0.002064 Ang= 0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.333862336553E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9990 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 0.000294578 -0.002827254 0.002535366 2 6 -0.000336237 0.002283725 0.003238559 3 6 0.007169461 -0.018564538 -0.001869039 4 1 0.001374369 -0.000798954 -0.000348482 5 6 -0.005849499 0.019102308 -0.000997153 6 1 0.000647981 0.001621836 -0.000666868 7 1 -0.000211661 0.000812486 0.000493055 8 1 0.000272403 -0.000701590 0.000214494 9 6 0.001057669 -0.000725633 0.003467401 10 6 0.001382272 -0.004595953 0.011467283 11 8 -0.001768374 -0.000308506 0.000141116 12 8 -0.000075448 -0.000042846 -0.000738517 13 16 -0.000677833 -0.000791530 0.000385043 14 6 0.002727828 -0.001491591 -0.003943974 15 6 -0.003120747 0.007137986 -0.010365094 16 1 -0.000610607 -0.000469342 -0.000518287 17 1 -0.000646766 0.000413105 -0.001330686 18 1 -0.001214843 -0.000870052 -0.000172879 19 1 -0.000414544 0.000816342 -0.000991338 ------------------------------------------------------------------- Cartesian Forces: Max 0.019102308 RMS 0.004610353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019769597 RMS 0.002743281 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 10 11 DE= -3.21D-04 DEPred=-1.31D-03 R= 2.45D-01 Trust test= 2.45D-01 RLast= 1.91D-01 DXMaxT set to 1.20D+00 ITU= 0 0 -1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00244 0.00326 0.00408 0.00433 Eigenvalues --- 0.00445 0.00726 0.01182 0.01418 0.03217 Eigenvalues --- 0.04357 0.04813 0.04896 0.06911 0.07716 Eigenvalues --- 0.07884 0.08757 0.10579 0.11221 0.12241 Eigenvalues --- 0.14493 0.15084 0.15878 0.15969 0.15994 Eigenvalues --- 0.16043 0.16050 0.18484 0.20628 0.22704 Eigenvalues --- 0.24614 0.25266 0.27504 0.27859 0.28214 Eigenvalues --- 0.29276 0.29740 0.31255 0.31431 0.31515 Eigenvalues --- 0.31586 0.35597 0.37126 0.37135 0.37228 Eigenvalues --- 0.39236 0.56348 0.63434 0.69773 0.74160 Eigenvalues --- 1.04470 RFO step: Lambda=-6.02657155D-04 EMin= 2.30316433D-03 Quartic linear search produced a step of -0.42975. Iteration 1 RMS(Cart)= 0.02524790 RMS(Int)= 0.00115439 Iteration 2 RMS(Cart)= 0.00101001 RMS(Int)= 0.00060208 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00060208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84479 0.00193 0.00083 0.00364 0.00445 2.84925 R2 2.09255 0.00074 -0.00075 0.00230 0.00154 2.09409 R3 2.89086 0.00008 -0.00148 0.00196 0.00046 2.89132 R4 2.72942 0.00193 -0.00296 0.00808 0.00514 2.73456 R5 2.82127 0.00160 -0.00058 0.00570 0.00513 2.82640 R6 2.08601 0.00083 -0.00106 0.00302 0.00196 2.08796 R7 2.84937 -0.00038 -0.00303 0.00296 -0.00006 2.84931 R8 3.54306 0.00186 -0.00354 0.00686 0.00330 3.54636 R9 2.03962 0.00147 -0.00065 0.00227 0.00163 2.04124 R10 2.50751 0.01977 0.01300 0.01269 0.02570 2.53321 R11 2.04528 0.00180 -0.00026 0.00253 0.00227 2.04755 R12 2.81463 -0.00159 -0.00059 -0.00473 -0.00533 2.80930 R13 2.53048 -0.00549 -0.00100 -0.00325 -0.00425 2.52622 R14 2.53883 -0.01575 -0.02491 0.00839 -0.01652 2.52231 R15 3.20960 0.00162 -0.00064 0.00219 0.00156 3.21116 R16 2.75076 0.00071 -0.00119 0.00189 0.00070 2.75146 R17 2.04293 -0.00045 -0.00092 0.00065 -0.00027 2.04266 R18 2.04184 -0.00048 -0.00052 0.00015 -0.00037 2.04147 R19 2.04570 -0.00111 -0.00233 0.00147 -0.00086 2.04485 R20 2.04457 -0.00086 -0.00058 -0.00010 -0.00068 2.04388 A1 2.00355 -0.00093 0.00068 -0.00017 0.00052 2.00407 A2 1.90098 0.00004 0.00234 -0.00522 -0.00285 1.89813 A3 1.89682 0.00119 0.00228 -0.00043 0.00183 1.89865 A4 1.99602 0.00099 -0.00027 -0.00018 -0.00046 1.99556 A5 1.80173 0.00073 0.00110 0.00153 0.00264 1.80437 A6 1.85405 -0.00206 -0.00682 0.00550 -0.00133 1.85272 A7 1.97380 -0.00098 0.00002 0.00123 0.00126 1.97506 A8 1.93489 0.00041 -0.00256 0.00261 0.00006 1.93495 A9 1.82845 0.00059 -0.00003 -0.00089 -0.00094 1.82751 A10 1.98423 0.00087 0.00460 -0.00554 -0.00097 1.98326 A11 1.92216 0.00099 0.00017 0.00122 0.00139 1.92355 A12 1.80617 -0.00195 -0.00280 0.00180 -0.00094 1.80522 A13 2.07512 0.00082 -0.00289 0.00474 0.00191 2.07704 A14 2.01194 -0.00243 0.00035 -0.00367 -0.00330 2.00864 A15 2.19524 0.00162 0.00288 -0.00130 0.00164 2.19688 A16 2.02901 -0.00218 -0.00150 -0.00134 -0.00283 2.02618 A17 2.06555 0.00075 -0.00252 0.00476 0.00225 2.06781 A18 2.18751 0.00146 0.00438 -0.00325 0.00114 2.18865 A19 1.95949 0.00180 0.00353 -0.00038 0.00322 1.96271 A20 2.14260 -0.00091 0.00001 -0.00178 -0.00181 2.14079 A21 2.18109 -0.00088 -0.00354 0.00217 -0.00142 2.17967 A22 1.95067 0.00242 0.00164 0.00235 0.00412 1.95479 A23 2.14067 -0.00138 -0.00040 -0.00209 -0.00245 2.13822 A24 2.19173 -0.00105 -0.00137 -0.00024 -0.00157 2.19017 A25 2.04015 0.00030 -0.00251 0.00389 0.00142 2.04156 A26 1.68520 0.00180 0.00585 -0.00383 0.00200 1.68720 A27 1.86091 -0.00005 -0.00121 0.00167 0.00046 1.86138 A28 1.94850 0.00065 0.00101 -0.00112 -0.00012 1.94838 A29 2.15713 -0.00040 0.00016 0.00058 -0.00277 2.15435 A30 2.15829 -0.00005 0.00001 0.00200 -0.00150 2.15679 A31 1.96696 0.00051 -0.00004 0.00314 -0.00043 1.96653 A32 2.16085 -0.00069 -0.00043 -0.00168 -0.00259 2.15826 A33 2.15800 -0.00072 0.00052 -0.00302 -0.00298 2.15502 A34 1.96432 0.00141 -0.00039 0.00443 0.00356 1.96788 D1 0.01115 0.00017 -0.01152 0.00214 -0.00941 0.00173 D2 3.11035 0.00053 0.00073 -0.00341 -0.00269 3.10766 D3 2.27473 0.00079 -0.00923 -0.00287 -0.01213 2.26260 D4 -0.90925 0.00116 0.00302 -0.00842 -0.00541 -0.91466 D5 -1.99566 -0.00098 -0.01484 0.00061 -0.01425 -2.00992 D6 1.10354 -0.00062 -0.00258 -0.00493 -0.00753 1.09601 D7 0.92013 0.00122 -0.01314 0.01589 0.00272 0.92285 D8 -2.23707 0.00080 0.00608 0.01682 0.02285 -2.21422 D9 -3.09534 0.00079 -0.01035 0.01092 0.00057 -3.09477 D10 0.03065 0.00037 0.00887 0.01184 0.02069 0.05134 D11 -1.12010 0.00091 -0.01333 0.01608 0.00271 -1.11739 D12 2.00589 0.00048 0.00589 0.01700 0.02283 2.02872 D13 -0.94436 -0.00136 -0.00077 -0.00226 -0.00303 -0.94739 D14 -3.07878 -0.00126 -0.00331 -0.00269 -0.00601 -3.08479 D15 1.09865 -0.00181 -0.00052 -0.00567 -0.00615 1.09250 D16 -3.13259 -0.00052 0.00220 -0.01045 -0.00825 -3.14084 D17 -0.03884 0.00007 0.01303 -0.00689 0.00616 -0.03268 D18 0.89843 -0.00125 -0.00193 -0.00611 -0.00802 0.89042 D19 -2.29101 -0.00067 0.00890 -0.00256 0.00639 -2.28462 D20 -1.03903 0.00053 0.00239 -0.00886 -0.00648 -1.04550 D21 2.05471 0.00111 0.01322 -0.00531 0.00793 2.06265 D22 -0.81711 -0.00122 -0.01141 0.00941 -0.00198 -0.81910 D23 2.32149 -0.00044 -0.00920 0.01552 0.00630 2.32779 D24 -3.06368 -0.00097 -0.01307 0.01011 -0.00295 -3.06663 D25 0.07492 -0.00019 -0.01086 0.01621 0.00534 0.08025 D26 1.13464 -0.00137 -0.01388 0.01038 -0.00352 1.13113 D27 -2.00994 -0.00059 -0.01167 0.01649 0.00477 -2.00517 D28 0.99000 0.00186 -0.00185 0.00417 0.00231 0.99230 D29 -1.01612 0.00048 -0.00485 0.00640 0.00155 -1.01458 D30 3.11770 0.00157 -0.00175 0.00577 0.00399 3.12169 D31 1.11158 0.00020 -0.00476 0.00800 0.00323 1.11481 D32 -1.03851 0.00197 0.00214 0.00090 0.00300 -1.03551 D33 -3.04463 0.00060 -0.00087 0.00312 0.00224 -3.04239 D34 -0.00454 0.00040 0.00329 0.00671 0.01000 0.00546 D35 -3.09451 -0.00020 -0.00828 0.00262 -0.00556 -3.10007 D36 3.09131 0.00075 0.01646 0.00088 0.01725 3.10856 D37 0.00134 0.00016 0.00489 -0.00320 0.00169 0.00303 D38 -0.07193 -0.00009 0.01639 -0.01481 0.00153 -0.07039 D39 3.08582 0.00035 -0.00349 -0.01574 -0.01930 3.06652 D40 3.07274 -0.00089 0.01412 -0.02106 -0.00698 3.06576 D41 -0.05270 -0.00045 -0.00576 -0.02199 -0.02781 -0.08051 D42 -3.13860 -0.00101 0.01543 -0.06699 -0.05139 3.09319 D43 -0.04351 0.00074 0.01979 0.09651 0.11616 0.07265 D44 -0.00039 -0.00013 0.01791 -0.06011 -0.04204 -0.04243 D45 3.09470 0.00162 0.02228 0.10340 0.12550 -3.06298 D46 3.13894 0.00045 -0.02593 0.00652 -0.01940 3.11954 D47 0.00429 0.00025 -0.01030 0.05731 0.04700 0.05129 D48 -0.02047 0.00000 -0.00404 0.00759 0.00357 -0.01691 D49 3.12806 -0.00020 0.01160 0.05838 0.06997 -3.08516 D50 -0.04439 -0.00049 0.00216 -0.00051 0.00168 -0.04272 D51 1.88972 0.00047 0.00386 -0.00076 0.00310 1.89281 Item Value Threshold Converged? Maximum Force 0.019770 0.000450 NO RMS Force 0.002743 0.000300 NO Maximum Displacement 0.144701 0.001800 NO RMS Displacement 0.025337 0.001200 NO Predicted change in Energy=-6.923632D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745862 0.288661 0.053203 2 6 0 -1.478370 2.822038 0.107193 3 6 0 -0.000519 1.201799 -0.886994 4 1 0 0.751567 0.781748 -1.538692 5 6 0 -0.383025 2.486169 -0.854282 6 1 0 0.012629 3.275117 -1.482795 7 1 0 -1.755603 3.891511 0.093833 8 1 0 -0.449608 -0.777744 -0.001553 9 6 0 -1.163510 2.296420 1.484881 10 6 0 -0.696037 0.885412 1.461169 11 8 0 -2.142151 0.268290 -0.326232 12 8 0 -3.209080 2.126097 -1.823570 13 16 0 -2.931998 1.768563 -0.439604 14 6 0 -1.304305 3.036780 2.589024 15 6 0 -0.271369 0.191948 2.519618 16 1 0 -1.123890 2.659808 3.585894 17 1 0 -0.209826 0.601273 3.519407 18 1 0 -1.712096 4.037154 2.589572 19 1 0 0.109526 -0.818408 2.457111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.637704 0.000000 3 C 1.507756 2.407826 0.000000 4 H 2.240437 3.441560 1.080179 0.000000 5 C 2.405041 1.495668 1.340518 2.158881 0.000000 6 H 3.442894 2.226302 2.157266 2.601161 1.083517 7 H 3.741892 1.104902 3.358108 4.315282 2.181256 8 H 1.108144 3.745478 2.214560 2.497526 3.374124 9 C 2.501046 1.507792 2.859465 3.886354 2.473226 10 C 1.530021 2.489139 2.469356 3.332488 2.832263 11 O 1.447069 2.673965 2.402599 3.179199 2.879644 12 O 3.600818 2.684686 3.467906 4.192273 3.009279 13 S 2.685546 1.876654 3.019097 3.968683 2.680332 14 C 3.780795 2.497178 4.141222 5.133208 3.606700 15 C 2.513504 3.767495 3.563449 4.226600 4.081559 16 H 4.271434 3.500476 4.836784 5.771120 4.504907 17 H 3.521312 4.264294 4.452058 5.151817 4.765710 18 H 4.627956 2.773688 4.801588 5.806020 4.004012 19 H 2.781378 4.614799 3.908502 4.351914 4.704058 6 7 8 9 10 6 H 0.000000 7 H 2.447926 0.000000 8 H 4.339749 4.849398 0.000000 9 C 3.338900 2.197704 3.488499 0.000000 10 C 3.857437 3.468272 2.228536 1.486619 0.000000 11 O 3.875787 3.667916 2.016012 2.889842 2.380523 12 O 3.437410 2.984245 4.400764 3.893484 4.317893 13 S 3.468254 2.485029 3.582991 2.666426 3.064705 14 C 4.286121 2.675857 4.689583 1.336820 2.504082 15 C 5.060227 4.666277 2.707098 2.509063 1.334747 16 H 5.230859 3.756413 5.014099 2.132574 2.801070 17 H 5.676350 4.994962 3.788977 2.814664 2.133889 18 H 4.487711 2.500363 5.611688 2.133411 3.498449 19 H 5.682358 5.589912 2.521768 3.502572 2.131628 11 12 13 14 15 11 O 0.000000 12 O 2.613772 0.000000 13 S 1.699273 1.456011 0.000000 14 C 4.106732 4.891677 3.664744 0.000000 15 C 3.406541 5.588772 4.280381 3.027349 0.000000 16 H 4.696908 5.821955 4.502022 1.080928 2.820296 17 H 4.316677 6.314113 4.944346 2.827577 1.082087 18 H 4.784475 5.036758 3.976252 1.080297 4.106847 19 H 3.741385 6.165021 4.932975 4.108381 1.081577 16 17 18 19 16 H 0.000000 17 H 2.253331 0.000000 18 H 1.798812 3.863507 0.000000 19 H 3.859204 1.801653 5.187710 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 0.400552 1.460671 -0.027118 2 6 0 -0.336936 -0.966188 0.696723 3 6 0 -0.167355 1.340975 1.364457 4 1 0 -0.270380 2.231853 1.966544 5 6 0 -0.542360 0.104311 1.720859 6 1 0 -1.002991 -0.164575 2.664007 7 1 0 -0.662698 -1.964536 1.040219 8 1 0 0.677746 2.490083 -0.329542 9 6 0 1.074903 -0.939824 0.168091 10 6 0 1.521149 0.431945 -0.191287 11 8 0 -0.624059 1.095627 -0.981542 12 8 0 -2.734746 -0.288569 -0.302715 13 16 0 -1.364078 -0.420163 -0.775916 14 6 0 1.818314 -2.043573 0.040948 15 6 0 2.745486 0.764812 -0.605710 16 1 0 2.815357 -2.045290 -0.376555 17 1 0 3.556803 0.056357 -0.709481 18 1 0 1.449520 -3.038768 0.242488 19 1 0 3.049816 1.782238 -0.810740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6580102 0.9783910 0.8641313 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 351.0878090617 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.007005 -0.001062 0.002146 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.335014151782E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9990 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 -0.000432951 -0.000427475 0.000306008 2 6 0.001286613 0.000906934 0.000606618 3 6 0.000688051 -0.002787413 -0.000297742 4 1 0.000121693 0.000115732 0.000063553 5 6 -0.001360442 0.002949908 0.000619790 6 1 0.000064433 0.000092523 -0.000163309 7 1 0.000073242 0.000116617 0.000214375 8 1 -0.000226541 -0.000057583 -0.000030570 9 6 0.000354433 -0.000170268 0.000346142 10 6 0.000981977 0.000020209 0.001930213 11 8 0.000000920 0.000111387 0.000380513 12 8 0.000059348 -0.000101585 -0.000315944 13 16 0.000185530 -0.000929434 0.000131876 14 6 -0.008507392 -0.003532205 -0.000485915 15 6 0.004285586 0.002726542 -0.002582789 16 1 0.002630078 0.000786619 -0.000313332 17 1 -0.001440549 -0.000305579 -0.000137450 18 1 0.003631770 0.001240849 -0.000406891 19 1 -0.002395801 -0.000755779 0.000134855 ------------------------------------------------------------------- Cartesian Forces: Max 0.008507392 RMS 0.001764798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003430353 RMS 0.000813341 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 7 9 8 10 11 12 DE= -1.15D-04 DEPred=-6.92D-04 R= 1.66D-01 Trust test= 1.66D-01 RLast= 2.16D-01 DXMaxT set to 1.20D+00 ITU= 0 0 0 -1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00319 0.00331 0.00423 0.00444 Eigenvalues --- 0.00643 0.00796 0.01299 0.03204 0.03546 Eigenvalues --- 0.04354 0.04813 0.04889 0.06458 0.07716 Eigenvalues --- 0.07889 0.08603 0.10588 0.10924 0.12226 Eigenvalues --- 0.14471 0.15050 0.15725 0.15977 0.15986 Eigenvalues --- 0.16033 0.16056 0.18543 0.20453 0.22436 Eigenvalues --- 0.24614 0.24883 0.27504 0.27612 0.28193 Eigenvalues --- 0.29154 0.29751 0.31147 0.31405 0.31514 Eigenvalues --- 0.31587 0.34498 0.37090 0.37135 0.37227 Eigenvalues --- 0.38573 0.53134 0.63348 0.69128 0.73920 Eigenvalues --- 1.03911 RFO step: Lambda=-7.70791090D-04 EMin= 2.23597142D-03 Quartic linear search produced a step of -0.45444. Iteration 1 RMS(Cart)= 0.01733340 RMS(Int)= 0.00076638 Iteration 2 RMS(Cart)= 0.00071719 RMS(Int)= 0.00035153 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00035153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84925 0.00011 -0.00202 0.00579 0.00379 2.85304 R2 2.09409 0.00000 -0.00070 0.00331 0.00261 2.09670 R3 2.89132 -0.00024 -0.00021 -0.00311 -0.00334 2.88798 R4 2.73456 -0.00042 -0.00234 0.01034 0.00801 2.74257 R5 2.82640 -0.00077 -0.00233 0.00580 0.00344 2.82984 R6 2.08796 0.00009 -0.00089 0.00359 0.00270 2.09067 R7 2.84931 -0.00082 0.00003 0.00282 0.00284 2.85215 R8 3.54636 0.00059 -0.00150 0.01243 0.01095 3.55732 R9 2.04124 0.00000 -0.00074 0.00438 0.00365 2.04489 R10 2.53321 0.00270 -0.01168 0.02426 0.01258 2.54579 R11 2.04755 0.00019 -0.00103 0.00456 0.00353 2.05108 R12 2.80930 -0.00061 0.00242 -0.00524 -0.00284 2.80646 R13 2.52622 -0.00159 0.00193 -0.00179 0.00014 2.52636 R14 2.52231 -0.00277 0.00751 -0.00829 -0.00078 2.52153 R15 3.21116 -0.00033 -0.00071 0.00374 0.00306 3.21422 R16 2.75146 0.00026 -0.00032 0.00278 0.00246 2.75393 R17 2.04266 -0.00012 0.00012 0.00166 0.00178 2.04444 R18 2.04147 -0.00022 0.00017 0.00081 0.00098 2.04245 R19 2.04485 -0.00032 0.00039 0.00267 0.00306 2.04791 R20 2.04388 -0.00015 0.00031 -0.00160 -0.00129 2.04260 A1 2.00407 0.00005 -0.00024 0.00164 0.00136 2.00544 A2 1.89813 -0.00032 0.00130 -0.00366 -0.00236 1.89577 A3 1.89865 0.00028 -0.00083 -0.00649 -0.00728 1.89137 A4 1.99556 0.00028 0.00021 -0.00233 -0.00208 1.99347 A5 1.80437 -0.00014 -0.00120 0.00178 0.00060 1.80497 A6 1.85272 -0.00014 0.00060 0.00985 0.01039 1.86311 A7 1.97506 -0.00015 -0.00057 0.00357 0.00303 1.97809 A8 1.93495 0.00022 -0.00003 0.01126 0.01123 1.94618 A9 1.82751 -0.00008 0.00043 -0.00770 -0.00729 1.82022 A10 1.98326 0.00015 0.00044 -0.01186 -0.01139 1.97187 A11 1.92355 0.00043 -0.00063 0.00315 0.00253 1.92608 A12 1.80522 -0.00061 0.00043 0.00163 0.00205 1.80727 A13 2.07704 0.00023 -0.00087 0.00607 0.00511 2.08215 A14 2.00864 -0.00025 0.00150 -0.00686 -0.00539 2.00325 A15 2.19688 0.00003 -0.00075 0.00020 -0.00062 2.19627 A16 2.02618 -0.00028 0.00129 -0.00222 -0.00098 2.02520 A17 2.06781 0.00019 -0.00102 0.00522 0.00420 2.07200 A18 2.18865 0.00009 -0.00052 -0.00322 -0.00374 2.18491 A19 1.96271 0.00041 -0.00146 -0.00269 -0.00434 1.95837 A20 2.14079 -0.00042 0.00082 -0.00115 -0.00026 2.14052 A21 2.17967 0.00001 0.00064 0.00389 0.00459 2.18426 A22 1.95479 0.00034 -0.00187 0.00577 0.00374 1.95853 A23 2.13822 -0.00051 0.00111 0.00043 0.00166 2.13987 A24 2.19017 0.00016 0.00071 -0.00628 -0.00546 2.18471 A25 2.04156 -0.00010 -0.00064 0.00600 0.00528 2.04685 A26 1.68720 0.00046 -0.00091 -0.00612 -0.00705 1.68015 A27 1.86138 0.00002 -0.00021 0.00182 0.00160 1.86298 A28 1.94838 -0.00001 0.00005 -0.00281 -0.00275 1.94562 A29 2.15435 0.00004 0.00126 0.00007 0.00058 2.15493 A30 2.15679 0.00035 0.00068 0.00272 0.00265 2.15944 A31 1.96653 0.00012 0.00019 0.00275 0.00220 1.96872 A32 2.15826 -0.00017 0.00118 -0.00339 -0.00414 2.15412 A33 2.15502 -0.00005 0.00135 -0.00163 -0.00220 2.15282 A34 1.96788 0.00040 -0.00162 0.01062 0.00708 1.97496 D1 0.00173 0.00000 0.00428 0.01560 0.01991 0.02164 D2 3.10766 0.00012 0.00122 -0.00139 -0.00014 3.10752 D3 2.26260 0.00015 0.00551 0.01052 0.01609 2.27869 D4 -0.91466 0.00027 0.00246 -0.00647 -0.00396 -0.91862 D5 -2.00992 -0.00005 0.00648 0.01676 0.02323 -1.98669 D6 1.09601 0.00008 0.00342 -0.00023 0.00318 1.09919 D7 0.92285 0.00033 -0.00124 0.02569 0.02450 0.94735 D8 -2.21422 -0.00006 -0.01038 0.04275 0.03241 -2.18181 D9 -3.09477 0.00035 -0.00026 0.02283 0.02261 -3.07216 D10 0.05134 -0.00003 -0.00940 0.03990 0.03053 0.08188 D11 -1.11739 0.00024 -0.00123 0.02988 0.02870 -1.08868 D12 2.02872 -0.00015 -0.01038 0.04694 0.03662 2.06535 D13 -0.94739 0.00005 0.00138 -0.00511 -0.00373 -0.95112 D14 -3.08479 -0.00007 0.00273 -0.00478 -0.00205 -3.08683 D15 1.09250 -0.00026 0.00280 -0.00741 -0.00467 1.08783 D16 -3.14084 -0.00003 0.00375 -0.01661 -0.01285 3.12950 D17 -0.03268 -0.00001 -0.00280 -0.02369 -0.02649 -0.05917 D18 0.89042 -0.00029 0.00364 -0.01301 -0.00942 0.88099 D19 -2.28462 -0.00027 -0.00291 -0.02009 -0.02306 -2.30768 D20 -1.04550 0.00036 0.00294 -0.01578 -0.01282 -1.05832 D21 2.06265 0.00038 -0.00361 -0.02286 -0.02646 2.03619 D22 -0.81910 0.00018 0.00090 0.02405 0.02490 -0.79420 D23 2.32779 -0.00011 -0.00286 0.01470 0.01184 2.33963 D24 -3.06663 0.00008 0.00134 0.01932 0.02064 -3.04600 D25 0.08025 -0.00021 -0.00243 0.00997 0.00758 0.08783 D26 1.13113 -0.00013 0.00160 0.02066 0.02220 1.15333 D27 -2.00517 -0.00042 -0.00217 0.01131 0.00914 -1.99603 D28 0.99230 0.00035 -0.00105 0.01268 0.01162 1.00392 D29 -1.01458 0.00017 -0.00070 0.01758 0.01686 -0.99772 D30 3.12169 0.00035 -0.00181 0.01404 0.01223 3.13392 D31 1.11481 0.00017 -0.00147 0.01894 0.01747 1.13228 D32 -1.03551 0.00038 -0.00136 0.00259 0.00125 -1.03426 D33 -3.04239 0.00021 -0.00102 0.00748 0.00649 -3.03590 D34 0.00546 0.00005 -0.00455 0.00671 0.00217 0.00763 D35 -3.10007 0.00002 0.00253 0.01416 0.01662 -3.08344 D36 3.10856 0.00018 -0.00784 -0.01151 -0.01928 3.08928 D37 0.00303 0.00016 -0.00077 -0.00406 -0.00482 -0.00179 D38 -0.07039 -0.00056 -0.00070 -0.03121 -0.03189 -0.10228 D39 3.06652 -0.00016 0.00877 -0.04886 -0.04002 3.02649 D40 3.06576 -0.00027 0.00317 -0.02163 -0.01846 3.04731 D41 -0.08051 0.00013 0.01264 -0.03928 -0.02660 -0.10710 D42 3.09319 0.00251 0.02335 0.02827 0.05161 -3.13838 D43 0.07265 -0.00311 -0.05279 -0.03238 -0.08516 -0.01251 D44 -0.04243 0.00219 0.01911 0.01775 0.03686 -0.00557 D45 -3.06298 -0.00343 -0.05703 -0.04289 -0.09992 3.12029 D46 3.11954 0.00142 0.00882 0.07492 0.08370 -3.07994 D47 0.05129 -0.00190 -0.02136 -0.02666 -0.04797 0.00332 D48 -0.01691 0.00097 -0.00162 0.09432 0.09264 0.07574 D49 -3.08516 -0.00234 -0.03180 -0.00726 -0.03903 -3.12418 D50 -0.04272 -0.00019 -0.00076 -0.00403 -0.00482 -0.04753 D51 1.89281 0.00005 -0.00141 -0.00566 -0.00707 1.88574 Item Value Threshold Converged? Maximum Force 0.003430 0.000450 NO RMS Force 0.000813 0.000300 NO Maximum Displacement 0.071909 0.001800 NO RMS Displacement 0.017288 0.001200 NO Predicted change in Energy=-6.616746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748489 0.286420 0.057461 2 6 0 -1.479193 2.819906 0.112985 3 6 0 0.000856 1.195560 -0.886642 4 1 0 0.741035 0.772691 -1.553181 5 6 0 -0.384727 2.485935 -0.852971 6 1 0 0.002498 3.271345 -1.494259 7 1 0 -1.752026 3.892070 0.112555 8 1 0 -0.456078 -0.782697 0.007155 9 6 0 -1.179913 2.288605 1.493606 10 6 0 -0.690724 0.886733 1.461686 11 8 0 -2.145901 0.272135 -0.334108 12 8 0 -3.192603 2.129986 -1.845597 13 16 0 -2.936612 1.773117 -0.456036 14 6 0 -1.338081 3.023602 2.599068 15 6 0 -0.233316 0.208037 2.515536 16 1 0 -1.125013 2.657437 3.594543 17 1 0 -0.237590 0.600262 3.525763 18 1 0 -1.678260 4.049477 2.594049 19 1 0 0.130616 -0.807982 2.455570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.637340 0.000000 3 C 1.509763 2.414187 0.000000 4 H 2.247066 3.449146 1.082108 0.000000 5 C 2.408127 1.497486 1.347173 2.166296 0.000000 6 H 3.446969 2.232138 2.162888 2.606181 1.085385 7 H 3.743105 1.106333 3.367811 4.326725 2.186083 8 H 1.109525 3.746560 2.218370 2.507381 3.380660 9 C 2.501477 1.509292 2.873073 3.907806 2.485495 10 C 1.528254 2.485525 2.467449 3.339515 2.829968 11 O 1.451307 2.671241 2.401369 3.173499 2.876085 12 O 3.604727 2.692175 3.462791 4.171482 2.999362 13 S 2.694778 1.882451 3.024518 3.966064 2.679139 14 C 3.781475 2.498402 4.157483 5.160474 3.621401 15 C 2.512704 3.761159 3.550332 4.221688 4.069224 16 H 4.274861 3.503296 4.846203 5.790808 4.511964 17 H 3.519749 4.256225 4.458762 5.175240 4.769772 18 H 4.632424 2.776176 4.804112 5.812902 3.999980 19 H 2.778753 4.608770 3.898898 4.352151 4.697011 6 7 8 9 10 6 H 0.000000 7 H 2.458760 0.000000 8 H 4.347389 4.852220 0.000000 9 C 3.360240 2.192194 3.488033 0.000000 10 C 3.860640 3.461006 2.226594 1.485116 0.000000 11 O 3.867406 3.668593 2.021048 2.887875 2.391683 12 O 3.410984 3.002426 4.405108 3.902097 4.329341 13 S 3.458462 2.493291 3.591626 2.674476 3.083398 14 C 4.314377 2.666146 4.688695 1.336893 2.505776 15 C 5.051526 4.653267 2.706133 2.503827 1.334335 16 H 5.248244 3.747226 5.015112 2.133773 2.805900 17 H 5.691480 4.977901 3.786940 2.805020 2.132559 18 H 4.488285 2.487576 5.615662 2.135414 3.501488 19 H 5.679654 5.578938 2.517854 3.497387 2.129429 11 12 13 14 15 11 O 0.000000 12 O 2.613770 0.000000 13 S 1.700893 1.457315 0.000000 14 C 4.102032 4.898249 3.667788 0.000000 15 C 3.432574 5.609879 4.311325 3.025705 0.000000 16 H 4.708097 5.843651 4.524500 1.081871 2.821159 17 H 4.318324 6.318517 4.951265 2.818230 1.083706 18 H 4.802198 5.068347 4.008526 1.080818 4.104959 19 H 3.759187 6.178631 4.954534 4.105934 1.080896 16 17 18 19 16 H 0.000000 17 H 2.241477 0.000000 18 H 1.801346 3.852364 0.000000 19 H 3.857848 1.806665 5.185182 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 0.403254 1.459465 -0.052504 2 6 0 -0.327337 -0.959039 0.704224 3 6 0 -0.166716 1.363764 1.342257 4 1 0 -0.290657 2.265984 1.926719 5 6 0 -0.541017 0.124602 1.715424 6 1 0 -1.016689 -0.127883 2.657788 7 1 0 -0.638469 -1.958964 1.061043 8 1 0 0.680722 2.484337 -0.374521 9 6 0 1.080628 -0.939078 0.160903 10 6 0 1.526665 0.432801 -0.192041 11 8 0 -0.631199 1.078369 -0.996413 12 8 0 -2.741334 -0.287973 -0.280712 13 16 0 -1.375789 -0.433784 -0.768352 14 6 0 1.819954 -2.045562 0.032941 15 6 0 2.760956 0.765135 -0.574833 16 1 0 2.831039 -2.046334 -0.351964 17 1 0 3.552457 0.041666 -0.731475 18 1 0 1.478452 -3.031437 0.315065 19 1 0 3.057713 1.777484 -0.810252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6631794 0.9748282 0.8585527 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 350.8314671020 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005235 -0.000593 -0.000458 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.337349930119E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9990 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 0.000157105 0.000745525 -0.002531257 2 6 0.000652657 0.001153569 -0.000034416 3 6 -0.002908236 0.003900768 -0.000362405 4 1 -0.000519231 0.000789918 0.001468322 5 6 -0.000121121 -0.004183259 0.001263189 6 1 -0.000268481 -0.000672325 0.001097910 7 1 0.000183215 -0.000725031 -0.000692547 8 1 -0.000780586 0.000763276 -0.000289606 9 6 0.000011541 0.000603747 -0.002066473 10 6 0.000050993 -0.000016316 0.002179066 11 8 0.001809117 0.000277992 0.002131384 12 8 0.000249553 -0.000222105 0.001105149 13 16 0.003090951 -0.000821424 -0.000032866 14 6 0.000330660 -0.000611370 -0.001069817 15 6 -0.004442801 -0.000705832 -0.000159552 16 1 -0.000354915 0.000005165 -0.000653474 17 1 0.002373097 0.000372129 -0.001339340 18 1 -0.000040545 -0.000671100 -0.000124170 19 1 0.000527025 0.000016672 0.000110904 ------------------------------------------------------------------- Cartesian Forces: Max 0.004442801 RMS 0.001441008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004642441 RMS 0.000991701 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 7 9 8 10 11 12 13 DE= -2.34D-04 DEPred=-6.62D-04 R= 3.53D-01 Trust test= 3.53D-01 RLast= 2.41D-01 DXMaxT set to 1.20D+00 ITU= 0 0 0 0 -1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00226 0.00321 0.00395 0.00424 0.00447 Eigenvalues --- 0.00690 0.01197 0.01597 0.03218 0.03971 Eigenvalues --- 0.04423 0.04813 0.04877 0.06619 0.07691 Eigenvalues --- 0.07959 0.08779 0.10581 0.11109 0.12430 Eigenvalues --- 0.14498 0.15021 0.15693 0.15954 0.15981 Eigenvalues --- 0.16029 0.16057 0.18606 0.20494 0.22360 Eigenvalues --- 0.24596 0.24832 0.27550 0.27681 0.28062 Eigenvalues --- 0.29250 0.30263 0.31222 0.31490 0.31577 Eigenvalues --- 0.31597 0.36104 0.37134 0.37154 0.37232 Eigenvalues --- 0.39018 0.57295 0.64095 0.67352 0.74285 Eigenvalues --- 1.03984 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-2.09727715D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.60977 0.39023 Iteration 1 RMS(Cart)= 0.02079128 RMS(Int)= 0.00071507 Iteration 2 RMS(Cart)= 0.00076829 RMS(Int)= 0.00015776 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00015776 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85304 -0.00129 -0.00148 -0.00085 -0.00231 2.85072 R2 2.09670 -0.00093 -0.00102 -0.00087 -0.00189 2.09481 R3 2.88798 -0.00082 0.00130 0.00130 0.00260 2.89058 R4 2.74257 -0.00341 -0.00313 -0.00378 -0.00691 2.73567 R5 2.82984 -0.00298 -0.00134 -0.00229 -0.00364 2.82620 R6 2.09067 -0.00075 -0.00105 -0.00103 -0.00209 2.08858 R7 2.85215 -0.00254 -0.00111 -0.00353 -0.00464 2.84751 R8 3.55732 -0.00216 -0.00427 -0.00465 -0.00892 3.54840 R9 2.04489 -0.00157 -0.00142 -0.00176 -0.00318 2.04171 R10 2.54579 -0.00464 -0.00491 0.00135 -0.00355 2.54223 R11 2.05108 -0.00123 -0.00138 -0.00116 -0.00254 2.04854 R12 2.80646 -0.00080 0.00111 -0.00117 -0.00006 2.80640 R13 2.52636 -0.00222 -0.00005 -0.00164 -0.00169 2.52467 R14 2.52153 -0.00146 0.00030 -0.00241 -0.00210 2.51942 R15 3.21422 -0.00166 -0.00119 -0.00199 -0.00319 3.21104 R16 2.75393 -0.00115 -0.00096 -0.00113 -0.00209 2.75183 R17 2.04444 -0.00067 -0.00070 -0.00102 -0.00172 2.04272 R18 2.04245 -0.00062 -0.00038 -0.00083 -0.00122 2.04123 R19 2.04791 -0.00112 -0.00119 -0.00191 -0.00311 2.04480 R20 2.04260 0.00016 0.00050 0.00046 0.00096 2.04356 A1 2.00544 0.00070 -0.00053 0.00046 -0.00009 2.00535 A2 1.89577 -0.00048 0.00092 -0.00064 0.00029 1.89606 A3 1.89137 0.00043 0.00284 0.00373 0.00657 1.89794 A4 1.99347 0.00008 0.00081 0.00156 0.00236 1.99584 A5 1.80497 -0.00062 -0.00023 -0.00060 -0.00083 1.80414 A6 1.86311 -0.00012 -0.00405 -0.00474 -0.00880 1.85431 A7 1.97809 0.00009 -0.00118 -0.00041 -0.00158 1.97650 A8 1.94618 -0.00017 -0.00438 -0.00418 -0.00855 1.93763 A9 1.82022 -0.00009 0.00284 0.00234 0.00515 1.82537 A10 1.97187 0.00047 0.00445 0.00559 0.01003 1.98189 A11 1.92608 0.00047 -0.00099 0.00029 -0.00069 1.92539 A12 1.80727 -0.00088 -0.00080 -0.00417 -0.00496 1.80231 A13 2.08215 -0.00035 -0.00200 -0.00138 -0.00344 2.07871 A14 2.00325 0.00083 0.00210 0.00183 0.00390 2.00715 A15 2.19627 -0.00047 0.00024 0.00031 0.00049 2.19676 A16 2.02520 0.00060 0.00038 0.00031 0.00070 2.02590 A17 2.07200 -0.00048 -0.00164 -0.00167 -0.00329 2.06871 A18 2.18491 -0.00012 0.00146 0.00122 0.00269 2.18761 A19 1.95837 0.00067 0.00169 0.00376 0.00547 1.96384 A20 2.14052 -0.00042 0.00010 -0.00123 -0.00115 2.13937 A21 2.18426 -0.00025 -0.00179 -0.00249 -0.00429 2.17997 A22 1.95853 -0.00094 -0.00146 -0.00073 -0.00218 1.95635 A23 2.13987 -0.00046 -0.00065 -0.00221 -0.00286 2.13701 A24 2.18471 0.00139 0.00213 0.00292 0.00505 2.18976 A25 2.04685 -0.00059 -0.00206 -0.00327 -0.00534 2.04151 A26 1.68015 0.00058 0.00275 0.00544 0.00819 1.68834 A27 1.86298 -0.00018 -0.00063 -0.00029 -0.00091 1.86207 A28 1.94562 -0.00040 0.00107 0.00075 0.00181 1.94743 A29 2.15493 -0.00010 -0.00023 -0.00003 0.00061 2.15554 A30 2.15944 -0.00009 -0.00103 -0.00034 -0.00051 2.15893 A31 1.96872 0.00020 -0.00086 -0.00002 -0.00001 1.96871 A32 2.15412 0.00020 0.00162 0.00177 0.00373 2.15784 A33 2.15282 0.00017 0.00086 0.00045 0.00165 2.15447 A34 1.97496 -0.00026 -0.00276 -0.00168 -0.00410 1.97086 D1 0.02164 -0.00038 -0.00777 -0.01021 -0.01797 0.00367 D2 3.10752 -0.00017 0.00006 0.00364 0.00370 3.11121 D3 2.27869 -0.00012 -0.00628 -0.00827 -0.01455 2.26415 D4 -0.91862 0.00009 0.00154 0.00559 0.00712 -0.91149 D5 -1.98669 -0.00030 -0.00906 -0.01222 -0.02129 -2.00797 D6 1.09919 -0.00009 -0.00124 0.00164 0.00038 1.09958 D7 0.94735 -0.00088 -0.00956 -0.00488 -0.01442 0.93293 D8 -2.18181 -0.00053 -0.01265 -0.00304 -0.01567 -2.19748 D9 -3.07216 -0.00028 -0.00882 -0.00355 -0.01237 -3.08452 D10 0.08188 0.00007 -0.01191 -0.00171 -0.01362 0.06826 D11 -1.08868 -0.00107 -0.01120 -0.00642 -0.01761 -1.10629 D12 2.06535 -0.00072 -0.01429 -0.00457 -0.01886 2.04648 D13 -0.95112 0.00117 0.00146 0.00525 0.00670 -0.94442 D14 -3.08683 0.00048 0.00080 0.00321 0.00401 -3.08282 D15 1.08783 0.00076 0.00182 0.00390 0.00572 1.09354 D16 3.12950 0.00043 0.00501 0.00839 0.01341 -3.14028 D17 -0.05917 0.00039 0.01034 0.00541 0.01575 -0.04342 D18 0.88099 -0.00015 0.00368 0.00465 0.00833 0.88932 D19 -2.30768 -0.00019 0.00900 0.00167 0.01068 -2.29701 D20 -1.05832 0.00099 0.00500 0.01003 0.01503 -1.04329 D21 2.03619 0.00095 0.01032 0.00705 0.01737 2.05356 D22 -0.79420 0.00039 -0.00972 -0.00379 -0.01352 -0.80771 D23 2.33963 0.00047 -0.00462 0.00170 -0.00292 2.33672 D24 -3.04600 0.00001 -0.00805 -0.00436 -0.01242 -3.05842 D25 0.08783 0.00010 -0.00296 0.00113 -0.00182 0.08601 D26 1.15333 -0.00025 -0.00866 -0.00499 -0.01365 1.13968 D27 -1.99603 -0.00016 -0.00357 0.00050 -0.00305 -1.99908 D28 1.00392 -0.00069 -0.00453 -0.00230 -0.00684 0.99708 D29 -0.99772 -0.00044 -0.00658 -0.00511 -0.01169 -1.00941 D30 3.13392 -0.00039 -0.00477 -0.00124 -0.00602 3.12790 D31 1.13228 -0.00014 -0.00682 -0.00405 -0.01087 1.12141 D32 -1.03426 -0.00011 -0.00049 0.00309 0.00259 -1.03167 D33 -3.03590 0.00014 -0.00253 0.00028 -0.00226 -3.03816 D34 0.00763 0.00001 -0.00085 -0.00616 -0.00703 0.00060 D35 -3.08344 0.00006 -0.00649 -0.00287 -0.00936 -3.09281 D36 3.08928 0.00025 0.00752 0.00868 0.01620 3.10548 D37 -0.00179 0.00030 0.00188 0.01198 0.01387 0.01208 D38 -0.10228 -0.00004 0.01244 0.00383 0.01629 -0.08599 D39 3.02649 -0.00041 0.01562 0.00189 0.01752 3.04402 D40 3.04731 -0.00013 0.00720 -0.00183 0.00539 3.05269 D41 -0.10710 -0.00051 0.01038 -0.00377 0.00661 -0.10049 D42 -3.13838 -0.00029 -0.02014 -0.03863 -0.05877 3.08604 D43 -0.01251 0.00015 0.03323 -0.07180 -0.03856 -0.05107 D44 -0.00557 -0.00018 -0.01438 -0.03239 -0.04679 -0.05236 D45 3.12029 0.00025 0.03899 -0.06556 -0.02657 3.09372 D46 -3.07994 -0.00235 -0.03266 -0.06416 -0.09682 3.10642 D47 0.00332 0.00020 0.01872 -0.05197 -0.03326 -0.02993 D48 0.07574 -0.00193 -0.03615 -0.06204 -0.09819 -0.02245 D49 -3.12418 0.00062 0.01523 -0.04985 -0.03462 3.12439 D50 -0.04753 -0.00008 0.00188 -0.00299 -0.00113 -0.04866 D51 1.88574 -0.00012 0.00276 -0.00059 0.00217 1.88791 Item Value Threshold Converged? Maximum Force 0.004642 0.000450 NO RMS Force 0.000992 0.000300 NO Maximum Displacement 0.113156 0.001800 NO RMS Displacement 0.020823 0.001200 NO Predicted change in Energy=-3.463069D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744588 0.287338 0.054228 2 6 0 -1.483531 2.821549 0.110301 3 6 0 -0.000261 1.202289 -0.886266 4 1 0 0.752295 0.784926 -1.539556 5 6 0 -0.385295 2.490779 -0.849471 6 1 0 0.004770 3.280093 -1.481912 7 1 0 -1.763403 3.890717 0.101283 8 1 0 -0.446899 -0.779136 0.000886 9 6 0 -1.176282 2.291122 1.486821 10 6 0 -0.694659 0.886549 1.460720 11 8 0 -2.140980 0.264565 -0.326910 12 8 0 -3.201299 2.118883 -1.831973 13 16 0 -2.931935 1.763763 -0.445656 14 6 0 -1.332680 3.025216 2.592052 15 6 0 -0.250910 0.201263 2.514736 16 1 0 -1.164551 2.644780 3.589789 17 1 0 -0.177711 0.615795 3.511562 18 1 0 -1.643961 4.059545 2.585417 19 1 0 0.078355 -0.827399 2.461133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.640342 0.000000 3 C 1.508539 2.411481 0.000000 4 H 2.242410 3.445110 1.080426 0.000000 5 C 2.408509 1.495558 1.345292 2.163392 0.000000 6 H 3.446425 2.227206 2.161502 2.605375 1.084043 7 H 3.744935 1.105228 3.363267 4.320535 2.182416 8 H 1.108527 3.748535 2.216432 2.501463 3.379238 9 C 2.500767 1.506838 2.863587 3.891915 2.474629 10 C 1.529629 2.488006 2.467838 3.332515 2.829530 11 O 1.447652 2.676109 2.403099 3.179988 2.882971 12 O 3.598297 2.686428 3.461380 4.182804 3.005576 13 S 2.685927 1.877731 3.017301 3.965891 2.678991 14 C 3.779203 2.494658 4.146939 5.141615 3.609327 15 C 2.511021 3.763849 3.554110 4.217152 4.071589 16 H 4.270139 3.498547 4.844731 5.783039 4.509766 17 H 3.518862 4.259001 4.440310 5.138804 4.751554 18 H 4.630911 2.772106 4.787301 5.786241 3.980418 19 H 2.777240 4.613103 3.915468 4.365696 4.710135 6 7 8 9 10 6 H 0.000000 7 H 2.450673 0.000000 8 H 4.345116 4.852915 0.000000 9 C 3.344596 2.196163 3.488050 0.000000 10 C 3.857115 3.466310 2.228678 1.485082 0.000000 11 O 3.877071 3.670816 2.016599 2.885688 2.382085 12 O 3.427802 2.990722 4.398250 3.891626 4.317837 13 S 3.463715 2.487678 3.583453 2.663624 3.067438 14 C 4.295452 2.671805 4.687414 1.335997 2.502175 15 C 5.051511 4.660951 2.705372 2.506080 1.333222 16 H 5.243384 3.752420 5.011831 2.132530 2.800912 17 H 5.662734 4.986936 3.787234 2.811306 2.132252 18 H 4.457468 2.492728 5.614766 2.133766 3.497717 19 H 5.694252 5.587627 2.516155 3.499796 2.129787 11 12 13 14 15 11 O 0.000000 12 O 2.613041 0.000000 13 S 1.699207 1.456208 0.000000 14 C 4.098156 4.887246 3.657396 0.000000 15 C 3.413404 5.592489 4.288732 3.025048 0.000000 16 H 4.686082 5.815532 4.492733 1.080962 2.821569 17 H 4.325697 6.320975 4.956123 2.825732 1.082061 18 H 4.809423 5.069991 4.014585 1.080174 4.102673 19 H 3.727066 6.153654 4.921929 4.104973 1.081404 16 17 18 19 16 H 0.000000 17 H 2.257598 0.000000 18 H 1.800044 3.855781 0.000000 19 H 3.856774 1.803270 5.183053 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 0.400143 1.460880 -0.031365 2 6 0 -0.333681 -0.968938 0.695887 3 6 0 -0.168734 1.343179 1.360832 4 1 0 -0.275355 2.234547 1.962009 5 6 0 -0.539525 0.100984 1.720383 6 1 0 -1.005892 -0.166427 2.661734 7 1 0 -0.654879 -1.969189 1.039193 8 1 0 0.677029 2.489859 -0.336925 9 6 0 1.074104 -0.939794 0.159366 10 6 0 1.521441 0.432599 -0.189772 11 8 0 -0.624644 1.092742 -0.985295 12 8 0 -2.734998 -0.285203 -0.295615 13 16 0 -1.366275 -0.421368 -0.773735 14 6 0 1.814024 -2.043491 0.020596 15 6 0 2.749654 0.768840 -0.584636 16 1 0 2.806210 -2.046651 -0.408398 17 1 0 3.565086 0.063058 -0.672940 18 1 0 1.484595 -3.027484 0.320612 19 1 0 3.036177 1.778309 -0.845998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6604551 0.9788684 0.8636481 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 351.0985725872 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005321 0.000389 0.000202 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.339558695466E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9990 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 -0.000769675 -0.000075579 -0.000507942 2 6 0.002113271 0.000928660 -0.000232836 3 6 -0.001054175 0.002460515 0.000487632 4 1 -0.000207931 0.000363175 0.000311825 5 6 -0.000329418 -0.002565785 -0.000171336 6 1 0.000191848 -0.000297198 0.000319990 7 1 0.000029138 -0.000119036 -0.000030371 8 1 -0.000234185 0.000223036 -0.000113032 9 6 0.000518884 0.000270199 -0.000258083 10 6 -0.000298874 -0.000245056 0.000544694 11 8 0.000313135 0.000342987 0.000414672 12 8 0.000152248 -0.000072561 -0.000078867 13 16 0.000020442 -0.000895553 0.000025419 14 6 -0.001048947 -0.000208409 0.000018653 15 6 0.000398356 0.000077598 -0.000152450 16 1 0.001215510 0.000308413 -0.000241843 17 1 -0.000695092 -0.000210371 -0.000141006 18 1 -0.000644064 -0.000376483 -0.000052229 19 1 0.000329529 0.000091449 -0.000142890 ------------------------------------------------------------------- Cartesian Forces: Max 0.002565785 RMS 0.000691851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002721188 RMS 0.000405232 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 8 10 11 12 13 14 DE= -2.21D-04 DEPred=-3.46D-04 R= 6.38D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 2.0182D+00 5.6846D-01 Trust test= 6.38D-01 RLast= 1.89D-01 DXMaxT set to 1.20D+00 ITU= 1 0 0 0 0 -1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00318 0.00350 0.00422 0.00443 0.00682 Eigenvalues --- 0.01107 0.01378 0.02013 0.03138 0.04314 Eigenvalues --- 0.04347 0.04817 0.04891 0.06652 0.07677 Eigenvalues --- 0.07905 0.08707 0.10554 0.11081 0.12143 Eigenvalues --- 0.14485 0.15068 0.15679 0.15972 0.15981 Eigenvalues --- 0.16022 0.16049 0.18052 0.20556 0.22099 Eigenvalues --- 0.24592 0.25090 0.27465 0.27743 0.28222 Eigenvalues --- 0.29250 0.29858 0.31223 0.31406 0.31539 Eigenvalues --- 0.31583 0.35742 0.37110 0.37136 0.37221 Eigenvalues --- 0.39009 0.58242 0.60701 0.67502 0.73320 Eigenvalues --- 1.04092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-4.69443707D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61857 0.25003 0.13140 Iteration 1 RMS(Cart)= 0.01326897 RMS(Int)= 0.00028522 Iteration 2 RMS(Cart)= 0.00031475 RMS(Int)= 0.00004649 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00004649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85072 -0.00041 0.00038 -0.00099 -0.00061 2.85011 R2 2.09481 -0.00027 0.00038 -0.00092 -0.00055 2.09427 R3 2.89058 -0.00021 -0.00055 0.00189 0.00134 2.89192 R4 2.73567 -0.00076 0.00158 -0.00487 -0.00329 2.73238 R5 2.82620 -0.00091 0.00094 -0.00397 -0.00302 2.82317 R6 2.08858 -0.00012 0.00044 -0.00050 -0.00006 2.08852 R7 2.84751 -0.00029 0.00140 -0.00223 -0.00084 2.84667 R8 3.54840 0.00033 0.00196 -0.00080 0.00116 3.54956 R9 2.04171 -0.00047 0.00073 -0.00169 -0.00096 2.04075 R10 2.54223 -0.00272 -0.00030 -0.00022 -0.00051 2.54172 R11 2.04854 -0.00033 0.00050 -0.00097 -0.00047 2.04808 R12 2.80640 -0.00012 0.00040 -0.00055 -0.00015 2.80625 R13 2.52467 -0.00032 0.00063 -0.00181 -0.00118 2.52349 R14 2.51942 -0.00031 0.00090 -0.00072 0.00018 2.51961 R15 3.21104 -0.00077 0.00081 -0.00109 -0.00028 3.21075 R16 2.75183 0.00003 0.00047 -0.00026 0.00021 2.75205 R17 2.04272 -0.00014 0.00042 -0.00077 -0.00035 2.04238 R18 2.04123 -0.00017 0.00033 -0.00082 -0.00049 2.04075 R19 2.04480 -0.00026 0.00078 -0.00167 -0.00089 2.04391 R20 2.04356 0.00002 -0.00020 0.00058 0.00039 2.04394 A1 2.00535 0.00028 -0.00015 0.00083 0.00069 2.00604 A2 1.89606 -0.00027 0.00020 -0.00259 -0.00239 1.89367 A3 1.89794 -0.00003 -0.00155 0.00367 0.00212 1.90005 A4 1.99584 -0.00004 -0.00063 0.00262 0.00199 1.99783 A5 1.80414 -0.00025 0.00024 -0.00147 -0.00124 1.80290 A6 1.85431 0.00032 0.00199 -0.00313 -0.00113 1.85318 A7 1.97650 0.00015 0.00021 -0.00012 0.00009 1.97659 A8 1.93763 0.00003 0.00179 -0.00250 -0.00072 1.93691 A9 1.82537 -0.00021 -0.00101 0.00113 0.00013 1.82550 A10 1.98189 -0.00001 -0.00233 0.00460 0.00227 1.98416 A11 1.92539 0.00010 -0.00007 0.00138 0.00131 1.92669 A12 1.80231 -0.00009 0.00162 -0.00516 -0.00353 1.79878 A13 2.07871 -0.00008 0.00064 -0.00001 0.00062 2.07934 A14 2.00715 0.00052 -0.00078 0.00236 0.00158 2.00873 A15 2.19676 -0.00044 -0.00011 -0.00175 -0.00186 2.19490 A16 2.02590 0.00024 -0.00014 0.00078 0.00066 2.02656 A17 2.06871 0.00007 0.00070 -0.00005 0.00066 2.06937 A18 2.18761 -0.00030 -0.00054 -0.00073 -0.00127 2.18633 A19 1.96384 -0.00010 -0.00152 0.00302 0.00151 1.96534 A20 2.13937 -0.00003 0.00047 -0.00213 -0.00167 2.13771 A21 2.17997 0.00012 0.00103 -0.00091 0.00012 2.18009 A22 1.95635 -0.00030 0.00034 -0.00084 -0.00049 1.95586 A23 2.13701 -0.00017 0.00087 -0.00377 -0.00290 2.13411 A24 2.18976 0.00047 -0.00121 0.00460 0.00338 2.19314 A25 2.04151 -0.00009 0.00134 -0.00225 -0.00091 2.04060 A26 1.68834 -0.00008 -0.00220 0.00408 0.00188 1.69022 A27 1.86207 -0.00008 0.00014 0.00040 0.00054 1.86261 A28 1.94743 -0.00019 -0.00033 0.00005 -0.00028 1.94715 A29 2.15554 -0.00009 -0.00031 -0.00056 -0.00066 2.15488 A30 2.15893 -0.00005 -0.00015 0.00016 0.00021 2.15914 A31 1.96871 0.00014 -0.00028 0.00049 0.00042 1.96913 A32 2.15784 -0.00010 -0.00088 0.00074 0.00003 2.15788 A33 2.15447 -0.00002 -0.00034 -0.00058 -0.00075 2.15372 A34 1.97086 0.00013 0.00063 -0.00012 0.00069 1.97155 D1 0.00367 -0.00009 0.00424 -0.01471 -0.01048 -0.00682 D2 3.11121 -0.00012 -0.00139 0.00332 0.00193 3.11314 D3 2.26415 -0.00015 0.00343 -0.01270 -0.00928 2.25486 D4 -0.91149 -0.00018 -0.00220 0.00533 0.00313 -0.90836 D5 -2.00797 0.00007 0.00507 -0.01583 -0.01077 -2.01875 D6 1.09958 0.00004 -0.00056 0.00220 0.00164 1.10121 D7 0.93293 -0.00020 0.00228 0.00100 0.00327 0.93620 D8 -2.19748 -0.00021 0.00172 0.00264 0.00435 -2.19313 D9 -3.08452 -0.00008 0.00175 0.00202 0.00376 -3.08076 D10 0.06826 -0.00009 0.00118 0.00366 0.00484 0.07309 D11 -1.10629 -0.00020 0.00295 -0.00035 0.00259 -1.10371 D12 2.04648 -0.00022 0.00238 0.00129 0.00366 2.05014 D13 -0.94442 0.00043 -0.00207 0.00871 0.00664 -0.93778 D14 -3.08282 0.00025 -0.00126 0.00673 0.00547 -3.07736 D15 1.09354 0.00027 -0.00157 0.00587 0.00430 1.09785 D16 -3.14028 0.00005 -0.00343 0.00790 0.00448 -3.13580 D17 -0.04342 0.00018 -0.00253 0.00795 0.00542 -0.03800 D18 0.88932 -0.00008 -0.00194 0.00383 0.00189 0.89122 D19 -2.29701 0.00005 -0.00104 0.00388 0.00284 -2.29417 D20 -1.04329 0.00011 -0.00405 0.01025 0.00620 -1.03709 D21 2.05356 0.00024 -0.00315 0.01030 0.00714 2.06071 D22 -0.80771 0.00034 0.00188 0.00327 0.00516 -0.80255 D23 2.33672 0.00026 -0.00044 0.01263 0.01219 2.34890 D24 -3.05842 0.00012 0.00203 0.00171 0.00374 -3.05468 D25 0.08601 0.00004 -0.00030 0.01107 0.01076 0.09678 D26 1.13968 0.00006 0.00229 0.00094 0.00323 1.14291 D27 -1.99908 -0.00001 -0.00004 0.01030 0.01026 -1.98882 D28 0.99708 -0.00024 0.00108 -0.00014 0.00094 0.99802 D29 -1.00941 0.00002 0.00224 -0.00187 0.00037 -1.00904 D30 3.12790 -0.00013 0.00069 0.00114 0.00183 3.12973 D31 1.12141 0.00012 0.00185 -0.00059 0.00126 1.12267 D32 -1.03167 -0.00015 -0.00115 0.00427 0.00312 -1.02855 D33 -3.03816 0.00010 0.00001 0.00254 0.00255 -3.03561 D34 0.00060 0.00013 0.00240 -0.00759 -0.00519 -0.00459 D35 -3.09281 -0.00002 0.00139 -0.00766 -0.00627 -3.09908 D36 3.10548 0.00011 -0.00365 0.01190 0.00823 3.11372 D37 0.01208 -0.00004 -0.00466 0.01182 0.00715 0.01923 D38 -0.08599 -0.00023 -0.00202 -0.00546 -0.00749 -0.09348 D39 3.04402 -0.00022 -0.00142 -0.00722 -0.00866 3.03536 D40 3.05269 -0.00015 0.00037 -0.01508 -0.01472 3.03797 D41 -0.10049 -0.00014 0.00097 -0.01684 -0.01589 -0.11638 D42 3.08604 0.00112 0.01563 0.03922 0.05485 3.14089 D43 -0.05107 0.00065 0.02590 0.01394 0.03984 -0.01123 D44 -0.05236 0.00104 0.01300 0.04976 0.06276 0.01040 D45 3.09372 0.00057 0.02326 0.02448 0.04774 3.14146 D46 3.10642 0.00059 0.02593 -0.00282 0.02311 3.12953 D47 -0.02993 0.00032 0.01899 -0.01102 0.00797 -0.02196 D48 -0.02245 0.00058 0.02528 -0.00091 0.02437 0.00192 D49 3.12439 0.00030 0.01833 -0.00911 0.00923 3.13361 D50 -0.04866 0.00003 0.00106 -0.00659 -0.00552 -0.05418 D51 1.88791 -0.00014 0.00010 -0.00422 -0.00412 1.88379 Item Value Threshold Converged? Maximum Force 0.002721 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.091873 0.001800 NO RMS Displacement 0.013275 0.001200 NO Predicted change in Energy=-1.214491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750146 0.286046 0.054967 2 6 0 -1.478183 2.825461 0.109649 3 6 0 -0.004906 1.198583 -0.886632 4 1 0 0.751008 0.781143 -1.535137 5 6 0 -0.381806 2.489134 -0.847822 6 1 0 0.015600 3.276337 -1.477898 7 1 0 -1.753946 3.895644 0.098688 8 1 0 -0.457261 -0.781412 0.000709 9 6 0 -1.174716 2.292841 1.485677 10 6 0 -0.693808 0.888084 1.460781 11 8 0 -2.146569 0.267249 -0.319611 12 8 0 -3.198405 2.120647 -1.831247 13 16 0 -2.929996 1.769806 -0.443538 14 6 0 -1.341374 3.024078 2.590546 15 6 0 -0.244028 0.201793 2.511706 16 1 0 -1.129399 2.658016 3.585106 17 1 0 -0.184493 0.608696 3.512070 18 1 0 -1.692579 4.045280 2.586076 19 1 0 0.091486 -0.824790 2.453096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.642282 0.000000 3 C 1.508216 2.410364 0.000000 4 H 2.242101 3.442942 1.079917 0.000000 5 C 2.409212 1.493958 1.345021 2.161690 0.000000 6 H 3.446430 2.225979 2.160342 2.601940 1.083796 7 H 3.746829 1.105196 3.362162 4.317904 2.181036 8 H 1.108238 3.750157 2.216388 2.502062 3.379670 9 C 2.500883 1.506395 2.862464 3.888310 2.472338 10 C 1.530339 2.488821 2.466038 3.327830 2.826722 11 O 1.445911 2.678704 2.403251 3.183951 2.886204 12 O 3.594097 2.687565 3.455566 4.180887 3.006017 13 S 2.683617 1.878346 3.013101 3.964699 2.678461 14 C 3.778297 2.492591 4.148414 5.141019 3.609613 15 C 2.509745 3.765189 3.549573 4.207456 4.066614 16 H 4.269890 3.496925 4.836410 5.768489 4.498696 17 H 3.517901 4.261942 4.441711 5.136068 4.752225 18 H 4.628881 2.768865 4.797043 5.797422 3.991413 19 H 2.773684 4.613018 3.906035 4.349712 4.701294 6 7 8 9 10 6 H 0.000000 7 H 2.449583 0.000000 8 H 4.344560 4.854466 0.000000 9 C 3.341690 2.197322 3.488681 0.000000 10 C 3.852641 3.467652 2.230466 1.485003 0.000000 11 O 3.882166 3.673470 2.013965 2.882114 2.380283 12 O 3.433701 2.993615 4.392252 3.889338 4.316210 13 S 3.466420 2.489235 3.580571 2.660158 3.066661 14 C 4.296189 2.671928 4.687287 1.335372 2.501635 15 C 5.043528 4.663373 2.705044 2.508266 1.333320 16 H 5.227557 3.751918 5.012917 2.131434 2.799135 17 H 5.661813 4.991832 3.786351 2.814810 2.131958 18 H 4.474934 2.492640 5.613118 2.133098 3.497388 19 H 5.681348 5.588502 2.513405 3.501256 2.129627 11 12 13 14 15 11 O 0.000000 12 O 2.612755 0.000000 13 S 1.699057 1.456320 0.000000 14 C 4.088699 4.880267 3.647271 0.000000 15 C 3.411789 5.592101 4.290287 3.029138 0.000000 16 H 4.690119 5.822923 4.501226 1.080779 2.822960 17 H 4.318346 6.318284 4.953060 2.832252 1.081593 18 H 4.787760 5.048215 3.985919 1.079917 4.108069 19 H 3.726841 6.152608 4.924609 4.109229 1.081609 16 17 18 19 16 H 0.000000 17 H 2.257853 0.000000 18 H 1.799926 3.865476 0.000000 19 H 3.860304 1.803461 5.188271 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 0.401490 1.459871 -0.039614 2 6 0 -0.335354 -0.966360 0.703434 3 6 0 -0.168243 1.348961 1.352442 4 1 0 -0.267006 2.241173 1.952796 5 6 0 -0.536872 0.108984 1.720752 6 1 0 -0.998186 -0.151859 2.666143 7 1 0 -0.658979 -1.963674 1.052848 8 1 0 0.678087 2.486917 -0.350837 9 6 0 1.070712 -0.941237 0.163458 10 6 0 1.522394 0.428771 -0.189096 11 8 0 -0.619026 1.086746 -0.993545 12 8 0 -2.734286 -0.277918 -0.293649 13 16 0 -1.365759 -0.422969 -0.770056 14 6 0 1.802804 -2.048486 0.017652 15 6 0 2.752199 0.765490 -0.578892 16 1 0 2.812261 -2.048975 -0.368455 17 1 0 3.563173 0.057221 -0.681456 18 1 0 1.454523 -3.036235 0.280849 19 1 0 3.039993 1.776350 -0.834263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6608087 0.9804403 0.8644764 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 351.1744646792 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001529 0.000085 0.001094 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.340621002996E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9990 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 -0.000143190 0.000236579 -0.000321511 2 6 0.000592737 0.000333763 -0.000152573 3 6 -0.000147384 0.002309361 0.000826239 4 1 -0.000248500 0.000061445 -0.000105884 5 6 0.000030465 -0.002458715 -0.000731666 6 1 0.000180442 -0.000128043 0.000147014 7 1 -0.000039721 -0.000170063 0.000106387 8 1 0.000031297 0.000103160 0.000037077 9 6 -0.000099055 -0.000310851 -0.000165800 10 6 0.001171700 -0.000365052 0.000248822 11 8 -0.000418110 0.000546871 0.000054244 12 8 0.000176161 -0.000097798 0.000029009 13 16 -0.000558029 -0.000561607 -0.000307862 14 6 0.000067806 0.000387789 0.000656024 15 6 -0.000783502 -0.000031567 -0.000140192 16 1 -0.000212616 -0.000120705 0.000021110 17 1 0.000048148 0.000079966 -0.000087683 18 1 0.000102043 0.000013425 -0.000041170 19 1 0.000249308 0.000172042 -0.000071584 ------------------------------------------------------------------- Cartesian Forces: Max 0.002458715 RMS 0.000559363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002309065 RMS 0.000288985 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 8 10 11 12 13 14 15 DE= -1.06D-04 DEPred=-1.21D-04 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 2.0182D+00 3.5663D-01 Trust test= 8.75D-01 RLast= 1.19D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 0 0 0 -1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00307 0.00374 0.00424 0.00465 0.00666 Eigenvalues --- 0.01116 0.01674 0.01989 0.03041 0.04307 Eigenvalues --- 0.04505 0.04823 0.04867 0.06648 0.07695 Eigenvalues --- 0.07939 0.08726 0.10567 0.11075 0.12147 Eigenvalues --- 0.14418 0.15081 0.15687 0.15977 0.16002 Eigenvalues --- 0.16018 0.16043 0.18259 0.20525 0.22203 Eigenvalues --- 0.24643 0.24996 0.27496 0.27723 0.28342 Eigenvalues --- 0.29242 0.30419 0.31217 0.31512 0.31521 Eigenvalues --- 0.31594 0.35982 0.37102 0.37139 0.37220 Eigenvalues --- 0.39510 0.57608 0.59721 0.68766 0.73650 Eigenvalues --- 1.04095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.47738626D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80221 0.10726 0.04098 0.04955 Iteration 1 RMS(Cart)= 0.00744489 RMS(Int)= 0.00006145 Iteration 2 RMS(Cart)= 0.00008111 RMS(Int)= 0.00002710 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85011 -0.00017 0.00014 -0.00111 -0.00098 2.84914 R2 2.09427 -0.00009 0.00015 -0.00080 -0.00065 2.09362 R3 2.89192 -0.00011 -0.00034 0.00029 -0.00005 2.89188 R4 2.73238 0.00023 0.00088 -0.00264 -0.00177 2.73061 R5 2.82317 0.00008 0.00076 -0.00277 -0.00200 2.82117 R6 2.08852 -0.00016 0.00007 -0.00040 -0.00033 2.08818 R7 2.84667 0.00034 0.00044 0.00178 0.00223 2.84890 R8 3.54956 0.00052 0.00003 0.00239 0.00242 3.55198 R9 2.04075 -0.00013 0.00030 -0.00036 -0.00006 2.04069 R10 2.54172 -0.00231 -0.00020 -0.00246 -0.00266 2.53906 R11 2.04808 -0.00011 0.00015 -0.00015 0.00000 2.04808 R12 2.80625 -0.00010 0.00018 0.00191 0.00208 2.80833 R13 2.52349 0.00069 0.00038 -0.00073 -0.00035 2.52314 R14 2.51961 -0.00051 0.00019 -0.00345 -0.00325 2.51636 R15 3.21075 -0.00062 0.00019 -0.00019 -0.00001 3.21075 R16 2.75205 -0.00008 0.00003 0.00041 0.00044 2.75249 R17 2.04238 0.00002 0.00014 -0.00011 0.00003 2.04240 R18 2.04075 -0.00002 0.00016 -0.00032 -0.00017 2.04058 R19 2.04391 -0.00005 0.00030 -0.00059 -0.00028 2.04363 R20 2.04394 -0.00008 -0.00010 0.00006 -0.00004 2.04390 A1 2.00604 0.00008 -0.00020 0.00054 0.00035 2.00639 A2 1.89367 -0.00001 0.00056 -0.00332 -0.00276 1.89092 A3 1.90005 -0.00009 -0.00065 0.00232 0.00166 1.90171 A4 1.99783 -0.00018 -0.00050 0.00136 0.00085 1.99867 A5 1.80290 -0.00003 0.00029 -0.00098 -0.00069 1.80221 A6 1.85318 0.00026 0.00051 0.00042 0.00094 1.85412 A7 1.97659 0.00018 -0.00002 0.00033 0.00029 1.97688 A8 1.93691 -0.00003 0.00036 0.00215 0.00252 1.93943 A9 1.82550 -0.00012 -0.00013 -0.00228 -0.00239 1.82311 A10 1.98416 -0.00010 -0.00079 0.00091 0.00011 1.98428 A11 1.92669 -0.00014 -0.00032 0.00089 0.00057 1.92726 A12 1.79878 0.00021 0.00105 -0.00255 -0.00151 1.79727 A13 2.07934 -0.00008 -0.00007 0.00052 0.00046 2.07980 A14 2.00873 0.00027 -0.00040 0.00124 0.00087 2.00960 A15 2.19490 -0.00020 0.00035 -0.00176 -0.00140 2.19349 A16 2.02656 0.00018 -0.00014 0.00098 0.00078 2.02734 A17 2.06937 0.00005 -0.00004 0.00119 0.00103 2.07040 A18 2.18633 -0.00022 0.00019 -0.00115 -0.00107 2.18526 A19 1.96534 -0.00026 -0.00058 0.00028 -0.00029 1.96505 A20 2.13771 0.00029 0.00045 -0.00079 -0.00037 2.13734 A21 2.18009 -0.00003 0.00014 0.00041 0.00052 2.18061 A22 1.95586 -0.00018 0.00011 -0.00120 -0.00112 1.95475 A23 2.13411 0.00025 0.00075 -0.00129 -0.00059 2.13352 A24 2.19314 -0.00007 -0.00086 0.00268 0.00177 2.19491 A25 2.04060 0.00010 0.00040 0.00138 0.00178 2.04238 A26 1.69022 -0.00032 -0.00076 -0.00076 -0.00152 1.68870 A27 1.86261 -0.00002 -0.00010 0.00018 0.00008 1.86269 A28 1.94715 -0.00009 0.00003 -0.00072 -0.00069 1.94647 A29 2.15488 -0.00003 0.00005 -0.00100 -0.00085 2.15403 A30 2.15914 -0.00002 -0.00013 0.00025 0.00023 2.15937 A31 1.96913 0.00005 -0.00019 0.00064 0.00056 1.96969 A32 2.15788 -0.00010 -0.00014 -0.00104 -0.00115 2.15672 A33 2.15372 0.00003 0.00011 -0.00039 -0.00026 2.15346 A34 1.97155 0.00007 -0.00012 0.00153 0.00143 1.97298 D1 -0.00682 0.00009 0.00271 -0.00573 -0.00301 -0.00983 D2 3.11314 -0.00010 -0.00071 -0.00536 -0.00608 3.10707 D3 2.25486 -0.00011 0.00236 -0.00634 -0.00398 2.25088 D4 -0.90836 -0.00030 -0.00107 -0.00598 -0.00705 -0.91542 D5 -2.01875 0.00014 0.00291 -0.00639 -0.00347 -2.02222 D6 1.10121 -0.00005 -0.00052 -0.00603 -0.00654 1.09468 D7 0.93620 0.00000 -0.00056 0.00689 0.00632 0.94252 D8 -2.19313 -0.00005 -0.00105 -0.00892 -0.00996 -2.20309 D9 -3.08076 -0.00005 -0.00075 0.00584 0.00508 -3.07568 D10 0.07309 -0.00010 -0.00124 -0.00997 -0.01119 0.06190 D11 -1.10371 -0.00002 -0.00034 0.00561 0.00526 -1.09845 D12 2.05014 -0.00007 -0.00083 -0.01020 -0.01102 2.03913 D13 -0.93778 0.00016 -0.00174 0.00655 0.00482 -0.93296 D14 -3.07736 0.00013 -0.00134 0.00530 0.00397 -3.07339 D15 1.09785 0.00024 -0.00114 0.00405 0.00292 1.10077 D16 -3.13580 -0.00006 -0.00146 -0.00339 -0.00486 -3.14066 D17 -0.03800 0.00008 -0.00119 0.02055 0.01938 -0.01862 D18 0.89122 -0.00004 -0.00066 -0.00679 -0.00745 0.88376 D19 -2.29417 0.00010 -0.00038 0.01716 0.01679 -2.27738 D20 -1.03709 -0.00021 -0.00195 -0.00360 -0.00556 -1.04265 D21 2.06071 -0.00007 -0.00167 0.02034 0.01868 2.07939 D22 -0.80255 0.00022 -0.00103 0.00906 0.00802 -0.79453 D23 2.34890 0.00016 -0.00273 0.02054 0.01780 2.36670 D24 -3.05468 0.00009 -0.00064 0.00595 0.00532 -3.04936 D25 0.09678 0.00002 -0.00234 0.01743 0.01509 0.11187 D26 1.14291 0.00017 -0.00050 0.00603 0.00553 1.14845 D27 -1.98882 0.00011 -0.00221 0.01751 0.01531 -1.97351 D28 0.99802 -0.00014 -0.00014 0.00251 0.00238 1.00040 D29 -1.00904 0.00009 0.00015 0.00353 0.00368 -1.00536 D30 3.12973 -0.00008 -0.00042 0.00201 0.00159 3.13132 D31 1.12267 0.00015 -0.00013 0.00302 0.00290 1.12557 D32 -1.02855 -0.00015 -0.00091 0.00204 0.00113 -1.02742 D33 -3.03561 0.00008 -0.00062 0.00306 0.00244 -3.03318 D34 -0.00459 0.00014 0.00156 0.00570 0.00726 0.00267 D35 -3.09908 -0.00002 0.00126 -0.02013 -0.01885 -3.11792 D36 3.11372 -0.00006 -0.00214 0.00613 0.00399 3.11771 D37 0.01923 -0.00022 -0.00243 -0.01970 -0.02211 -0.00288 D38 -0.09348 -0.00005 0.00159 -0.00972 -0.00814 -0.10162 D39 3.03536 0.00000 0.00211 0.00669 0.00881 3.04417 D40 3.03797 0.00001 0.00334 -0.02154 -0.01821 3.01976 D41 -0.11638 0.00006 0.00386 -0.00513 -0.00126 -0.11764 D42 3.14089 -0.00017 -0.00809 -0.01121 -0.01930 3.12159 D43 -0.01123 -0.00005 -0.00017 -0.02493 -0.02511 -0.03634 D44 0.01040 -0.00024 -0.01000 0.00172 -0.00828 0.00212 D45 3.14146 -0.00012 -0.00209 -0.01201 -0.01409 3.12737 D46 3.12953 -0.00005 0.00005 0.01855 0.01861 -3.13505 D47 -0.02196 0.00028 0.00381 0.03166 0.03547 0.01351 D48 0.00192 -0.00010 -0.00052 0.00056 0.00003 0.00195 D49 3.13361 0.00023 0.00324 0.01366 0.01690 -3.13267 D50 -0.05418 0.00002 0.00143 -0.00470 -0.00326 -0.05744 D51 1.88379 -0.00018 0.00097 -0.00505 -0.00408 1.87971 Item Value Threshold Converged? Maximum Force 0.002309 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.041903 0.001800 NO RMS Displacement 0.007446 0.001200 NO Predicted change in Energy=-2.855841D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751283 0.286447 0.056070 2 6 0 -1.474236 2.827521 0.108282 3 6 0 -0.007537 1.196874 -0.887920 4 1 0 0.746968 0.778516 -1.537422 5 6 0 -0.384951 2.485941 -0.853765 6 1 0 0.024407 3.273540 -1.475638 7 1 0 -1.747262 3.898213 0.096348 8 1 0 -0.461593 -0.781482 0.000971 9 6 0 -1.169267 2.295476 1.485491 10 6 0 -0.684795 0.890780 1.460429 11 8 0 -2.148788 0.270108 -0.310907 12 8 0 -3.200735 2.118815 -1.827475 13 16 0 -2.930948 1.773014 -0.438525 14 6 0 -1.348044 3.023099 2.590626 15 6 0 -0.242368 0.201385 2.510261 16 1 0 -1.151574 2.651369 3.586281 17 1 0 -0.191704 0.604830 3.512352 18 1 0 -1.689393 4.047542 2.585196 19 1 0 0.109577 -0.819351 2.446528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.642431 0.000000 3 C 1.507698 2.408865 0.000000 4 H 2.241898 3.441004 1.079886 0.000000 5 C 2.408272 1.492901 1.343615 2.159613 0.000000 6 H 3.445367 2.225683 2.158466 2.598280 1.083795 7 H 3.746791 1.105019 3.360455 4.315425 2.180164 8 H 1.107894 3.749915 2.215894 2.502173 3.378239 9 C 2.500830 1.507575 2.861751 3.887303 2.474580 10 C 1.530315 2.490479 2.463151 3.324102 2.826648 11 O 1.444977 2.677890 2.403497 3.185627 2.883701 12 O 3.592371 2.688906 3.453875 4.179102 3.001921 13 S 2.684295 1.879625 3.013341 3.965308 2.676339 14 C 3.777481 2.493232 4.151185 5.144707 3.616617 15 C 2.507845 3.766111 3.548771 4.206614 4.068931 16 H 4.267960 3.497373 4.841782 5.776190 4.508779 17 H 3.515733 4.262972 4.443740 5.139210 4.758035 18 H 4.628430 2.769449 4.797654 5.798134 3.995826 19 H 2.770949 4.612540 3.898387 4.339505 4.696962 6 7 8 9 10 6 H 0.000000 7 H 2.449523 0.000000 8 H 4.342784 4.854027 0.000000 9 C 3.339125 2.198309 3.488878 0.000000 10 C 3.847208 3.469036 2.230761 1.486106 0.000000 11 O 3.885869 3.672903 2.012396 2.878996 2.380366 12 O 3.443649 2.996653 4.388375 3.890220 4.318372 13 S 3.472939 2.490717 3.579988 2.660512 3.070760 14 C 4.298935 2.673317 4.686891 1.335186 2.502805 15 C 5.039514 4.664571 2.703816 2.508887 1.331598 16 H 5.233838 3.753545 5.011486 2.130796 2.799430 17 H 5.661162 4.993517 3.784771 2.814618 2.129622 18 H 4.475105 2.493996 5.612947 2.132984 3.498495 19 H 5.669427 5.588077 2.511656 3.501597 2.127901 11 12 13 14 15 11 O 0.000000 12 O 2.612334 0.000000 13 S 1.699054 1.456553 0.000000 14 C 4.079098 4.875429 3.639238 0.000000 15 C 3.405606 5.589672 4.288801 3.031675 0.000000 16 H 4.674710 5.813040 4.487398 1.080793 2.826110 17 H 4.308077 6.313491 4.947477 2.834559 1.081444 18 H 4.781993 5.047356 3.982188 1.079829 4.110039 19 H 3.727007 6.152892 4.928354 4.112159 1.081586 16 17 18 19 16 H 0.000000 17 H 2.261667 0.000000 18 H 1.800199 3.867163 0.000000 19 H 3.864640 1.804174 5.190585 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 0.403644 1.458868 -0.047269 2 6 0 -0.337541 -0.960929 0.712775 3 6 0 -0.168600 1.357633 1.343932 4 1 0 -0.267012 2.253423 1.938935 5 6 0 -0.543512 0.122956 1.718519 6 1 0 -0.992304 -0.131565 2.671628 7 1 0 -0.662555 -1.954978 1.069568 8 1 0 0.679917 2.483422 -0.365690 9 6 0 1.070186 -0.941359 0.173604 10 6 0 1.526100 0.427525 -0.182504 11 8 0 -0.612191 1.077805 -1.001642 12 8 0 -2.733439 -0.273748 -0.296022 13 16 0 -1.364318 -0.427778 -0.768600 14 6 0 1.794833 -2.052431 0.021536 15 6 0 2.752370 0.760269 -0.580871 16 1 0 2.798259 -2.058319 -0.379979 17 1 0 3.559520 0.048769 -0.689494 18 1 0 1.448341 -3.036805 0.298992 19 1 0 3.045089 1.772858 -0.823373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6600422 0.9812604 0.8651472 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 351.2160439176 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002733 0.000528 0.000769 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.340470090069E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9990 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 0.000660822 0.000477376 -0.000428446 2 6 0.000044657 0.000119771 0.000370989 3 6 0.000127295 0.000688666 -0.000267243 4 1 -0.000114925 -0.000090476 -0.000107306 5 6 0.001495709 -0.000511024 0.000472570 6 1 -0.000440530 -0.000135756 -0.000454488 7 1 -0.000081831 -0.000164590 0.000174463 8 1 0.000149458 -0.000097740 0.000091380 9 6 -0.000668897 -0.000907467 -0.001012803 10 6 -0.001544179 0.000735651 -0.001161342 11 8 -0.000888197 0.000457514 0.000053564 12 8 0.000180583 -0.000115556 0.000316878 13 16 -0.000239859 -0.000312705 -0.000388033 14 6 0.000660718 0.000468582 0.000682457 15 6 0.001183893 -0.000376697 0.001269401 16 1 0.000028498 0.000017587 0.000044154 17 1 0.000186939 0.000004961 0.000142210 18 1 -0.000344285 -0.000106588 0.000001906 19 1 -0.000395870 -0.000151511 0.000199690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001544179 RMS 0.000554897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001865179 RMS 0.000283821 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 8 10 11 12 13 14 15 16 DE= 1.51D-05 DEPred=-2.86D-05 R=-5.28D-01 Trust test=-5.28D-01 RLast= 8.59D-02 DXMaxT set to 6.00D-01 ITU= -1 1 1 0 0 0 0 -1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00283 0.00421 0.00439 0.00604 0.00821 Eigenvalues --- 0.01284 0.01799 0.01993 0.02864 0.04336 Eigenvalues --- 0.04499 0.04810 0.04875 0.06617 0.07687 Eigenvalues --- 0.07859 0.08650 0.10547 0.11098 0.11894 Eigenvalues --- 0.14275 0.15054 0.15763 0.15978 0.16005 Eigenvalues --- 0.16026 0.16043 0.18290 0.20520 0.22558 Eigenvalues --- 0.24638 0.25247 0.27455 0.27756 0.29208 Eigenvalues --- 0.29380 0.30484 0.31188 0.31505 0.31559 Eigenvalues --- 0.31954 0.36084 0.37105 0.37139 0.37221 Eigenvalues --- 0.39531 0.55651 0.59386 0.70372 0.74296 Eigenvalues --- 1.04309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.77647393D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.37329 0.55512 0.03520 0.01092 0.02547 Iteration 1 RMS(Cart)= 0.00669097 RMS(Int)= 0.00004486 Iteration 2 RMS(Cart)= 0.00005878 RMS(Int)= 0.00001348 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84914 0.00023 0.00064 -0.00031 0.00034 2.84948 R2 2.09362 0.00013 0.00045 -0.00014 0.00031 2.09393 R3 2.89188 0.00023 -0.00008 -0.00036 -0.00044 2.89144 R4 2.73061 0.00063 0.00139 0.00058 0.00197 2.73258 R5 2.82117 0.00070 0.00151 -0.00030 0.00121 2.82238 R6 2.08818 -0.00014 0.00022 -0.00043 -0.00021 2.08797 R7 2.84890 -0.00031 -0.00124 0.00017 -0.00107 2.84784 R8 3.55198 0.00020 -0.00155 0.00155 0.00000 3.55197 R9 2.04069 0.00002 0.00013 -0.00033 -0.00020 2.04049 R10 2.53906 -0.00067 0.00151 -0.00212 -0.00061 2.53845 R11 2.04808 0.00000 0.00004 0.00002 0.00006 2.04813 R12 2.80833 -0.00054 -0.00122 -0.00094 -0.00216 2.80617 R13 2.52314 0.00076 0.00036 -0.00013 0.00024 2.52337 R14 2.51636 0.00187 0.00212 -0.00031 0.00181 2.51816 R15 3.21075 -0.00054 0.00006 -0.00101 -0.00095 3.20980 R16 2.75249 -0.00036 -0.00028 0.00001 -0.00027 2.75222 R17 2.04240 0.00004 0.00003 -0.00013 -0.00011 2.04230 R18 2.04058 0.00001 0.00016 -0.00036 -0.00020 2.04038 R19 2.04363 0.00014 0.00027 -0.00031 -0.00003 2.04360 R20 2.04390 0.00000 0.00000 -0.00016 -0.00016 2.04374 A1 2.00639 -0.00013 -0.00030 0.00039 0.00008 2.00647 A2 1.89092 0.00016 0.00195 -0.00272 -0.00077 1.89015 A3 1.90171 0.00014 -0.00124 0.00203 0.00079 1.90251 A4 1.99867 -0.00005 -0.00071 0.00019 -0.00051 1.99816 A5 1.80221 0.00006 0.00054 -0.00023 0.00031 1.80252 A6 1.85412 -0.00019 -0.00045 0.00074 0.00028 1.85440 A7 1.97688 0.00004 -0.00021 0.00123 0.00103 1.97791 A8 1.93943 0.00000 -0.00150 0.00269 0.00119 1.94062 A9 1.82311 0.00013 0.00149 -0.00233 -0.00085 1.82226 A10 1.98428 -0.00004 -0.00031 0.00008 -0.00023 1.98405 A11 1.92726 -0.00013 -0.00049 0.00010 -0.00039 1.92687 A12 1.79727 -0.00001 0.00133 -0.00238 -0.00105 1.79622 A13 2.07980 0.00000 -0.00034 0.00036 -0.00001 2.07979 A14 2.00960 -0.00012 -0.00066 0.00005 -0.00063 2.00897 A15 2.19349 0.00012 0.00101 -0.00073 0.00025 2.19375 A16 2.02734 -0.00001 -0.00054 0.00070 0.00019 2.02753 A17 2.07040 0.00001 -0.00068 0.00060 -0.00005 2.07035 A18 2.18526 -0.00001 0.00076 -0.00128 -0.00049 2.18477 A19 1.96505 0.00012 -0.00001 0.00077 0.00075 1.96581 A20 2.13734 0.00018 0.00040 -0.00011 0.00028 2.13762 A21 2.18061 -0.00029 -0.00030 -0.00059 -0.00089 2.17972 A22 1.95475 -0.00013 0.00072 -0.00119 -0.00045 1.95429 A23 2.13352 0.00055 0.00064 0.00070 0.00136 2.13488 A24 2.19491 -0.00042 -0.00140 0.00048 -0.00090 2.19401 A25 2.04238 0.00000 -0.00099 0.00081 -0.00018 2.04220 A26 1.68870 -0.00009 0.00070 -0.00083 -0.00013 1.68857 A27 1.86269 -0.00002 -0.00009 -0.00013 -0.00023 1.86246 A28 1.94647 -0.00003 0.00045 -0.00091 -0.00046 1.94601 A29 2.15403 0.00005 0.00054 -0.00058 0.00002 2.15405 A30 2.15937 -0.00004 -0.00021 -0.00006 -0.00021 2.15916 A31 1.96969 0.00000 -0.00044 0.00064 0.00026 1.96995 A32 2.15672 0.00007 0.00069 -0.00077 -0.00005 2.15668 A33 2.15346 0.00009 0.00021 -0.00011 0.00013 2.15359 A34 1.97298 -0.00016 -0.00098 0.00088 -0.00007 1.97291 D1 -0.00983 0.00016 0.00278 0.00973 0.01251 0.00269 D2 3.10707 0.00012 0.00354 -0.00357 -0.00003 3.10704 D3 2.25088 0.00012 0.00328 0.00792 0.01120 2.26208 D4 -0.91542 0.00009 0.00404 -0.00538 -0.00134 -0.91676 D5 -2.02222 0.00006 0.00313 0.00841 0.01154 -2.01068 D6 1.09468 0.00002 0.00389 -0.00489 -0.00100 1.09367 D7 0.94252 0.00006 -0.00429 0.00898 0.00469 0.94721 D8 -2.20309 0.00021 0.00568 0.00661 0.01228 -2.19081 D9 -3.07568 -0.00002 -0.00358 0.00730 0.00372 -3.07195 D10 0.06190 0.00013 0.00639 0.00493 0.01131 0.07321 D11 -1.09845 -0.00008 -0.00357 0.00758 0.00401 -1.09444 D12 2.03913 0.00007 0.00640 0.00521 0.01160 2.05072 D13 -0.93296 -0.00004 -0.00365 0.00553 0.00188 -0.93108 D14 -3.07339 0.00000 -0.00297 0.00419 0.00121 -3.07218 D15 1.10077 0.00011 -0.00223 0.00375 0.00152 1.10229 D16 -3.14066 0.00006 0.00256 -0.00361 -0.00104 3.14148 D17 -0.01862 -0.00023 -0.01243 -0.00218 -0.01463 -0.03325 D18 0.88376 0.00007 0.00447 -0.00712 -0.00265 0.88112 D19 -2.27738 -0.00023 -0.01053 -0.00570 -0.01623 -2.29361 D20 -1.04265 0.00001 0.00282 -0.00433 -0.00151 -1.04416 D21 2.07939 -0.00028 -0.01218 -0.00290 -0.01509 2.06430 D22 -0.79453 0.00001 -0.00554 0.01090 0.00536 -0.78917 D23 2.36670 -0.00010 -0.01222 0.00711 -0.00511 2.36159 D24 -3.04936 -0.00002 -0.00367 0.00675 0.00308 -3.04628 D25 0.11187 -0.00014 -0.01036 0.00296 -0.00739 0.10447 D26 1.14845 0.00016 -0.00377 0.00810 0.00434 1.15278 D27 -1.97351 0.00004 -0.01045 0.00432 -0.00614 -1.97965 D28 1.00040 -0.00001 -0.00160 0.00359 0.00198 1.00238 D29 -1.00536 0.00006 -0.00234 0.00493 0.00259 -1.00277 D30 3.13132 0.00005 -0.00122 0.00371 0.00249 3.13381 D31 1.12557 0.00013 -0.00196 0.00505 0.00310 1.12866 D32 -1.02742 -0.00006 -0.00106 0.00247 0.00141 -1.02601 D33 -3.03318 0.00001 -0.00179 0.00381 0.00202 -3.03116 D34 0.00267 -0.00010 -0.00398 0.00484 0.00086 0.00353 D35 -3.11792 0.00022 0.01218 0.00328 0.01544 -3.10248 D36 3.11771 -0.00014 -0.00319 -0.00944 -0.01263 3.10508 D37 -0.00288 0.00017 0.01296 -0.01100 0.00195 -0.00093 D38 -0.10162 0.00005 0.00586 -0.01196 -0.00611 -0.10772 D39 3.04417 -0.00011 -0.00452 -0.00949 -0.01401 3.03016 D40 3.01976 0.00018 0.01274 -0.00806 0.00468 3.02445 D41 -0.11764 0.00002 0.00236 -0.00559 -0.00322 -0.12086 D42 3.12159 0.00009 0.00899 0.00566 0.01465 3.13625 D43 -0.03634 0.00037 0.01646 0.00628 0.02273 -0.01361 D44 0.00212 -0.00004 0.00146 0.00138 0.00285 0.00496 D45 3.12737 0.00024 0.00892 0.00200 0.01093 3.13830 D46 -3.13505 -0.00021 -0.01192 -0.00691 -0.01884 3.12929 D47 0.01351 -0.00047 -0.02037 -0.00600 -0.02638 -0.01287 D48 0.00195 -0.00004 -0.00055 -0.00963 -0.01017 -0.00822 D49 -3.13267 -0.00030 -0.00900 -0.00872 -0.01771 3.13280 D50 -0.05744 -0.00008 0.00260 -0.00531 -0.00271 -0.06015 D51 1.87971 -0.00016 0.00295 -0.00610 -0.00314 1.87657 Item Value Threshold Converged? Maximum Force 0.001865 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.038033 0.001800 NO RMS Displacement 0.006695 0.001200 NO Predicted change in Energy=-3.719755D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753573 0.286470 0.056631 2 6 0 -1.473119 2.827913 0.109643 3 6 0 -0.005462 1.196367 -0.884707 4 1 0 0.742179 0.775423 -1.540270 5 6 0 -0.381600 2.485471 -0.850555 6 1 0 0.021190 3.270342 -1.480168 7 1 0 -1.744959 3.898808 0.099207 8 1 0 -0.465292 -0.782035 0.001978 9 6 0 -1.175225 2.292530 1.486489 10 6 0 -0.688355 0.889877 1.461193 11 8 0 -2.151403 0.272644 -0.313308 12 8 0 -3.191959 2.123154 -1.833902 13 16 0 -2.929721 1.776730 -0.443809 14 6 0 -1.350512 3.020345 2.592207 15 6 0 -0.236758 0.204319 2.510847 16 1 0 -1.146440 2.650330 3.586912 17 1 0 -0.171578 0.614044 3.509525 18 1 0 -1.703174 4.040840 2.588256 19 1 0 0.102236 -0.820937 2.451015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641872 0.000000 3 C 1.507879 2.409292 0.000000 4 H 2.241972 3.441289 1.079779 0.000000 5 C 2.407686 1.493539 1.343292 2.159363 0.000000 6 H 3.444634 2.226253 2.157929 2.597702 1.083825 7 H 3.746150 1.104908 3.361119 4.316164 2.181356 8 H 1.108059 3.749537 2.216242 2.502437 3.377930 9 C 2.499312 1.507010 2.862253 3.890928 2.475649 10 C 1.530082 2.489684 2.462424 3.326907 2.825632 11 O 1.446021 2.677379 2.405167 3.182929 2.883998 12 O 3.590717 2.688580 3.451618 4.168937 2.999393 13 S 2.684573 1.879623 3.013719 3.960768 2.675944 14 C 3.776183 2.493028 4.150300 5.147465 3.616282 15 C 2.509387 3.765317 3.545059 4.206664 4.064930 16 H 4.266739 3.497092 4.838514 5.776690 4.505915 17 H 3.516888 4.260801 4.435761 5.134338 4.749384 18 H 4.626679 2.769051 4.799451 5.804087 3.998894 19 H 2.773416 4.612794 3.899764 4.346061 4.697531 6 7 8 9 10 6 H 0.000000 7 H 2.451261 0.000000 8 H 4.342255 4.853585 0.000000 9 C 3.344934 2.197562 3.487223 0.000000 10 C 3.849893 3.467720 2.230326 1.484963 0.000000 11 O 3.881742 3.672116 2.013634 2.876132 2.381248 12 O 3.430087 2.997276 4.386946 3.888560 4.318177 13 S 3.465948 2.490329 3.580421 2.659014 3.072338 14 C 4.304452 2.672515 4.685188 1.335310 2.501307 15 C 5.039369 4.662609 2.705465 2.508117 1.332555 16 H 5.236705 3.752467 5.009674 2.130874 2.797805 17 H 5.655981 4.989536 3.786580 2.813769 2.130447 18 H 4.485440 2.493449 5.610820 2.132888 3.496955 19 H 5.674446 5.587407 2.514236 3.500841 2.128771 11 12 13 14 15 11 O 0.000000 12 O 2.611389 0.000000 13 S 1.698554 1.456412 0.000000 14 C 4.078395 4.877122 3.641136 0.000000 15 C 3.412680 5.593923 4.295872 3.029367 0.000000 16 H 4.677078 5.817842 4.493326 1.080737 2.822837 17 H 4.318601 6.320785 4.958633 2.832250 1.081426 18 H 4.776954 5.044748 3.977943 1.079721 4.107951 19 H 3.730454 6.154665 4.931596 4.109240 1.081502 16 17 18 19 16 H 0.000000 17 H 2.258939 0.000000 18 H 1.800217 3.864900 0.000000 19 H 3.859941 1.804047 5.187987 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 0.403308 1.457962 -0.052292 2 6 0 -0.336019 -0.960082 0.713179 3 6 0 -0.166302 1.359931 1.340416 4 1 0 -0.273924 2.258546 1.929339 5 6 0 -0.540803 0.126237 1.717487 6 1 0 -1.000279 -0.124067 2.666648 7 1 0 -0.659457 -1.953929 1.071617 8 1 0 0.679540 2.481823 -0.373538 9 6 0 1.069118 -0.940862 0.168843 10 6 0 1.525877 0.426869 -0.185840 11 8 0 -0.614202 1.074058 -1.005323 12 8 0 -2.734056 -0.272365 -0.289282 13 16 0 -1.366990 -0.429687 -0.766269 14 6 0 1.796465 -2.051044 0.022164 15 6 0 2.756468 0.759682 -0.573889 16 1 0 2.803201 -2.055455 -0.370844 17 1 0 3.567345 0.049930 -0.664517 18 1 0 1.446008 -3.036722 0.289402 19 1 0 3.046791 1.769164 -0.831387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6630785 0.9807178 0.8644021 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 351.2274247518 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000817 -0.000171 -0.000018 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.340789074451E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9990 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 0.000291683 0.000094012 -0.000043681 2 6 -0.000133100 -0.000003382 0.000076762 3 6 -0.000631184 0.000067141 -0.000601806 4 1 0.000217922 -0.000055904 0.000154154 5 6 0.000550284 -0.000088698 0.000213407 6 1 -0.000116001 0.000024249 -0.000057628 7 1 0.000016879 -0.000105649 0.000095008 8 1 0.000037699 0.000003496 0.000022061 9 6 0.000492932 0.000119964 -0.000666823 10 6 -0.000449061 -0.000257802 -0.000296800 11 8 -0.000214637 0.000441081 0.000062413 12 8 0.000081027 -0.000047530 0.000120676 13 16 -0.000277534 -0.000397072 -0.000351057 14 6 -0.000072894 0.000293627 0.000646473 15 6 0.000211314 -0.000136219 0.000375984 16 1 -0.000110700 -0.000034320 0.000079770 17 1 -0.000050927 -0.000050601 0.000127728 18 1 0.000039321 0.000083943 0.000001116 19 1 0.000116978 0.000049665 0.000042241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666823 RMS 0.000258904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000808326 RMS 0.000135762 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 Swapping is turned off. Update second derivatives using D2CorX and points 7 9 8 10 11 12 13 14 15 16 17 DE= -3.19D-05 DEPred=-3.72D-05 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 6.97D-02 DXNew= 1.0091D+00 2.0903D-01 Trust test= 8.58D-01 RLast= 6.97D-02 DXMaxT set to 6.00D-01 ITU= 1 -1 1 1 0 0 0 0 -1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00235 0.00423 0.00504 0.00632 0.01369 Eigenvalues --- 0.01808 0.01831 0.01997 0.02713 0.04292 Eigenvalues --- 0.04465 0.04823 0.04954 0.06587 0.07694 Eigenvalues --- 0.07890 0.08772 0.10613 0.11079 0.12273 Eigenvalues --- 0.14534 0.15066 0.15779 0.15985 0.15991 Eigenvalues --- 0.16035 0.16061 0.18552 0.20540 0.22544 Eigenvalues --- 0.24599 0.25468 0.27572 0.27725 0.29230 Eigenvalues --- 0.29516 0.30614 0.31190 0.31509 0.31578 Eigenvalues --- 0.31872 0.36232 0.37136 0.37153 0.37207 Eigenvalues --- 0.39084 0.55838 0.60422 0.66853 0.74932 Eigenvalues --- 1.04152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.85186596D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.65101 0.13051 0.19122 0.01835 0.00890 Iteration 1 RMS(Cart)= 0.00505172 RMS(Int)= 0.00001037 Iteration 2 RMS(Cart)= 0.00001580 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84948 0.00001 0.00013 -0.00006 0.00008 2.84956 R2 2.09393 0.00001 0.00006 -0.00010 -0.00004 2.09389 R3 2.89144 0.00015 0.00010 0.00013 0.00023 2.89167 R4 2.73258 0.00014 -0.00015 0.00035 0.00020 2.73279 R5 2.82238 0.00019 0.00013 -0.00001 0.00012 2.82250 R6 2.08797 -0.00011 0.00017 -0.00049 -0.00033 2.08765 R7 2.84784 0.00004 -0.00005 0.00010 0.00005 2.84789 R8 3.55197 0.00032 -0.00048 0.00216 0.00169 3.55366 R9 2.04049 0.00008 0.00014 -0.00004 0.00010 2.04059 R10 2.53845 -0.00013 0.00084 -0.00202 -0.00118 2.53727 R11 2.04813 0.00001 0.00002 0.00006 0.00007 2.04820 R12 2.80617 0.00018 0.00030 -0.00026 0.00004 2.80622 R13 2.52337 0.00081 0.00004 0.00078 0.00082 2.52419 R14 2.51816 0.00059 0.00009 0.00040 0.00049 2.51866 R15 3.20980 -0.00032 0.00037 -0.00084 -0.00047 3.20933 R16 2.75222 -0.00014 0.00001 0.00002 0.00003 2.75225 R17 2.04230 0.00006 0.00006 0.00002 0.00008 2.04238 R18 2.04038 0.00007 0.00013 -0.00016 -0.00003 2.04035 R19 2.04360 0.00010 0.00013 -0.00001 0.00012 2.04371 R20 2.04374 -0.00001 0.00005 -0.00019 -0.00014 2.04360 A1 2.00647 -0.00003 -0.00012 0.00009 -0.00003 2.00644 A2 1.89015 0.00017 0.00093 -0.00018 0.00075 1.89090 A3 1.90251 -0.00012 -0.00076 0.00024 -0.00052 1.90199 A4 1.99816 -0.00008 -0.00008 -0.00023 -0.00031 1.99785 A5 1.80252 0.00006 0.00008 0.00008 0.00017 1.80269 A6 1.85440 -0.00001 -0.00019 0.00004 -0.00015 1.85425 A7 1.97791 0.00002 -0.00041 0.00086 0.00045 1.97836 A8 1.94062 0.00004 -0.00087 0.00127 0.00041 1.94103 A9 1.82226 -0.00006 0.00077 -0.00110 -0.00034 1.82192 A10 1.98405 -0.00010 -0.00010 -0.00065 -0.00075 1.98330 A11 1.92687 0.00000 -0.00002 0.00002 0.00000 1.92687 A12 1.79622 0.00011 0.00084 -0.00060 0.00023 1.79645 A13 2.07979 -0.00006 -0.00008 0.00022 0.00012 2.07991 A14 2.00897 -0.00003 -0.00005 0.00016 0.00011 2.00908 A15 2.19375 0.00009 0.00026 -0.00016 0.00010 2.19384 A16 2.02753 0.00000 -0.00026 0.00019 -0.00007 2.02746 A17 2.07035 -0.00006 -0.00020 0.00035 0.00015 2.07051 A18 2.18477 0.00006 0.00042 -0.00074 -0.00033 2.18445 A19 1.96581 -0.00004 -0.00029 0.00000 -0.00028 1.96553 A20 2.13762 0.00011 0.00004 0.00035 0.00038 2.13800 A21 2.17972 -0.00007 0.00023 -0.00038 -0.00015 2.17957 A22 1.95429 -0.00010 0.00043 -0.00079 -0.00034 1.95395 A23 2.13488 0.00026 -0.00024 0.00115 0.00091 2.13579 A24 2.19401 -0.00016 -0.00021 -0.00038 -0.00060 2.19341 A25 2.04220 0.00018 -0.00025 0.00054 0.00028 2.04249 A26 1.68857 -0.00013 0.00025 -0.00094 -0.00069 1.68789 A27 1.86246 0.00001 0.00006 -0.00007 -0.00002 1.86245 A28 1.94601 0.00002 0.00030 -0.00068 -0.00038 1.94562 A29 2.15405 0.00004 0.00019 -0.00036 -0.00017 2.15388 A30 2.15916 -0.00001 0.00002 -0.00011 -0.00009 2.15907 A31 1.96995 -0.00003 -0.00022 0.00048 0.00026 1.97020 A32 2.15668 0.00005 0.00023 -0.00059 -0.00035 2.15633 A33 2.15359 0.00004 0.00002 0.00008 0.00010 2.15370 A34 1.97291 -0.00009 -0.00027 0.00051 0.00024 1.97316 D1 0.00269 -0.00009 -0.00326 -0.00443 -0.00770 -0.00501 D2 3.10704 0.00008 0.00125 0.00172 0.00297 3.11001 D3 2.26208 -0.00009 -0.00266 -0.00483 -0.00749 2.25458 D4 -0.91676 0.00008 0.00186 0.00132 0.00318 -0.91358 D5 -2.01068 -0.00007 -0.00278 -0.00476 -0.00754 -2.01822 D6 1.09367 0.00010 0.00173 0.00140 0.00313 1.09680 D7 0.94721 -0.00006 -0.00298 0.00427 0.00129 0.94850 D8 -2.19081 0.00001 -0.00209 0.00888 0.00679 -2.18402 D9 -3.07195 -0.00003 -0.00240 0.00405 0.00165 -3.07031 D10 0.07321 0.00004 -0.00151 0.00866 0.00715 0.08036 D11 -1.09444 0.00000 -0.00246 0.00406 0.00160 -1.09285 D12 2.05072 0.00007 -0.00157 0.00867 0.00710 2.05782 D13 -0.93108 -0.00004 -0.00195 0.00438 0.00243 -0.92865 D14 -3.07218 0.00002 -0.00147 0.00411 0.00263 -3.06955 D15 1.10229 0.00009 -0.00134 0.00431 0.00298 1.10527 D16 3.14148 0.00005 0.00118 0.00115 0.00233 -3.13937 D17 -0.03325 -0.00005 0.00058 -0.00521 -0.00463 -0.03788 D18 0.88112 0.00013 0.00243 0.00020 0.00263 0.88374 D19 -2.29361 0.00004 0.00182 -0.00616 -0.00434 -2.29795 D20 -1.04416 0.00002 0.00144 0.00092 0.00236 -1.04180 D21 2.06430 -0.00008 0.00084 -0.00543 -0.00460 2.05970 D22 -0.78917 -0.00005 -0.00364 0.00571 0.00207 -0.78710 D23 2.36159 0.00002 -0.00241 0.00886 0.00645 2.36804 D24 -3.04628 -0.00003 -0.00223 0.00396 0.00173 -3.04455 D25 0.10447 0.00004 -0.00099 0.00711 0.00611 0.11059 D26 1.15278 -0.00005 -0.00269 0.00465 0.00196 1.15475 D27 -1.97965 0.00003 -0.00145 0.00780 0.00635 -1.97330 D28 1.00238 0.00005 -0.00118 0.00335 0.00217 1.00455 D29 -1.00277 0.00007 -0.00161 0.00447 0.00285 -0.99991 D30 3.13381 0.00003 -0.00121 0.00372 0.00251 3.13632 D31 1.12866 0.00006 -0.00165 0.00484 0.00319 1.13185 D32 -1.02601 -0.00002 -0.00085 0.00261 0.00176 -1.02425 D33 -3.03116 0.00000 -0.00129 0.00373 0.00244 -3.02871 D34 0.00353 -0.00014 -0.00168 -0.00308 -0.00477 -0.00124 D35 -3.10248 -0.00003 -0.00102 0.00372 0.00270 -3.09978 D36 3.10508 0.00004 0.00317 0.00354 0.00671 3.11178 D37 -0.00093 0.00015 0.00383 0.01034 0.01417 0.01324 D38 -0.10772 0.00010 0.00397 -0.00722 -0.00325 -0.11097 D39 3.03016 0.00002 0.00305 -0.01201 -0.00897 3.02119 D40 3.02445 0.00002 0.00270 -0.01045 -0.00775 3.01669 D41 -0.12086 -0.00005 0.00177 -0.01525 -0.01347 -0.13433 D42 3.13625 -0.00014 -0.00187 -0.00438 -0.00625 3.12999 D43 -0.01361 -0.00010 -0.00319 -0.00317 -0.00636 -0.01997 D44 0.00496 -0.00006 -0.00048 -0.00084 -0.00132 0.00365 D45 3.13830 -0.00001 -0.00180 0.00037 -0.00143 3.13687 D46 3.12929 0.00003 0.00274 -0.00155 0.00119 3.13048 D47 -0.01287 0.00006 0.00154 0.00034 0.00187 -0.01100 D48 -0.00822 0.00012 0.00375 0.00371 0.00747 -0.00075 D49 3.13280 0.00014 0.00255 0.00561 0.00815 3.14095 D50 -0.06015 -0.00005 0.00182 -0.00547 -0.00365 -0.06380 D51 1.87657 -0.00009 0.00208 -0.00618 -0.00409 1.87247 Item Value Threshold Converged? Maximum Force 0.000808 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.022914 0.001800 NO RMS Displacement 0.005051 0.001200 NO Predicted change in Energy=-7.625779D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757500 0.286046 0.056843 2 6 0 -1.470535 2.828772 0.109876 3 6 0 -0.009104 1.193662 -0.886534 4 1 0 0.741485 0.771812 -1.538221 5 6 0 -0.379554 2.483698 -0.850091 6 1 0 0.022744 3.266698 -1.482409 7 1 0 -1.739725 3.900165 0.100121 8 1 0 -0.471700 -0.783111 0.002340 9 6 0 -1.174961 2.292597 1.486943 10 6 0 -0.689155 0.889559 1.461344 11 8 0 -2.155976 0.275411 -0.311177 12 8 0 -3.188124 2.125959 -1.836529 13 16 0 -2.930140 1.781046 -0.445247 14 6 0 -1.355762 3.018278 2.593702 15 6 0 -0.230505 0.206592 2.509960 16 1 0 -1.158552 2.645249 3.588710 17 1 0 -0.164521 0.617291 3.508252 18 1 0 -1.706300 4.039490 2.589970 19 1 0 0.114361 -0.816577 2.449330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641342 0.000000 3 C 1.507920 2.408775 0.000000 4 H 2.242131 3.440980 1.079832 0.000000 5 C 2.407290 1.493604 1.342666 2.158890 0.000000 6 H 3.444178 2.226439 2.157211 2.596953 1.083863 7 H 3.745463 1.104736 3.360609 4.315919 2.181592 8 H 1.108039 3.748991 2.216241 2.502585 3.377450 9 C 2.499141 1.507037 2.863612 3.890652 2.476069 10 C 1.530204 2.489492 2.463226 3.325355 2.824865 11 O 1.446128 2.677082 2.404845 3.185488 2.884898 12 O 3.588603 2.689340 3.446424 4.167077 2.998184 13 S 2.684676 1.880515 3.012010 3.961562 2.676399 14 C 3.776064 2.493688 4.153884 5.149548 3.619180 15 C 2.510343 3.764825 3.543938 4.201429 4.061695 16 H 4.266235 3.497613 4.843154 5.779734 4.509533 17 H 3.517609 4.259728 4.435144 5.129485 4.746037 18 H 4.626585 2.769890 4.802633 5.806146 4.001845 19 H 2.774872 4.612322 3.896703 4.337836 4.692754 6 7 8 9 10 6 H 0.000000 7 H 2.451933 0.000000 8 H 4.341649 4.852888 0.000000 9 C 3.346703 2.196931 3.486919 0.000000 10 C 3.850101 3.467042 2.230203 1.484985 0.000000 11 O 3.881547 3.671685 2.013839 2.874833 2.381296 12 O 3.425837 2.999379 4.384415 3.889223 4.318507 13 S 3.464447 2.491020 3.580386 2.660018 3.074387 14 C 4.310066 2.672658 4.684793 1.335746 2.501609 15 C 5.036606 4.661282 2.706630 2.507983 1.332816 16 H 5.243844 3.752709 5.008739 2.131210 2.797939 17 H 5.653417 4.987373 3.787731 2.813064 2.130540 18 H 4.491221 2.493969 5.610485 2.133219 3.497205 19 H 5.669224 5.586061 2.516415 3.500787 2.129003 11 12 13 14 15 11 O 0.000000 12 O 2.610854 0.000000 13 S 1.698305 1.456429 0.000000 14 C 4.074553 4.876549 3.639316 0.000000 15 C 3.416283 5.596736 4.301184 3.029652 0.000000 16 H 4.671199 5.815672 4.489786 1.080779 2.823476 17 H 4.320973 6.323365 4.963177 2.831995 1.081487 18 H 4.773589 5.044928 3.976292 1.079705 4.107977 19 H 3.737280 6.159019 4.939151 4.109528 1.081427 16 17 18 19 16 H 0.000000 17 H 2.259908 0.000000 18 H 1.800393 3.864165 0.000000 19 H 3.860406 1.804182 5.188061 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 0.403003 1.457088 -0.060039 2 6 0 -0.335099 -0.956811 0.717769 3 6 0 -0.168610 1.366275 1.332382 4 1 0 -0.271081 2.267037 1.919039 5 6 0 -0.539398 0.134443 1.716907 6 1 0 -1.001759 -0.110380 2.666140 7 1 0 -0.657495 -1.949066 1.080992 8 1 0 0.679007 2.479361 -0.386429 9 6 0 1.069486 -0.940356 0.171846 10 6 0 1.526531 0.426087 -0.187494 11 8 0 -0.613462 1.067355 -1.011980 12 8 0 -2.734298 -0.270575 -0.284962 13 16 0 -1.368467 -0.433493 -0.763658 14 6 0 1.794691 -2.052180 0.023045 15 6 0 2.759784 0.758024 -0.568681 16 1 0 2.798924 -2.058625 -0.376400 17 1 0 3.570196 0.047178 -0.655535 18 1 0 1.444636 -3.036720 0.294905 19 1 0 3.052796 1.767441 -0.823053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6642829 0.9805410 0.8639275 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 351.2237423955 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001815 0.000004 0.000163 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.340851890521E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9990 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 0.000118471 -0.000022421 -0.000051979 2 6 -0.000086688 0.000020320 0.000175288 3 6 0.000293335 -0.000511998 0.000110967 4 1 -0.000036048 -0.000145723 -0.000073554 5 6 -0.000191986 0.000533428 -0.000246228 6 1 0.000016936 0.000117813 0.000105752 7 1 0.000001494 -0.000046425 0.000029718 8 1 0.000017722 -0.000005908 0.000014214 9 6 -0.000107200 0.000167161 -0.000270285 10 6 0.000049988 -0.000194303 -0.000185715 11 8 -0.000216554 0.000348863 0.000100990 12 8 0.000060959 -0.000006899 0.000172023 13 16 0.000003119 -0.000288143 -0.000275220 14 6 0.000072186 0.000016622 0.000166515 15 6 0.000046906 0.000022741 0.000057155 16 1 -0.000031541 0.000009522 0.000025289 17 1 0.000011485 -0.000051484 0.000081353 18 1 -0.000002719 0.000044438 0.000000032 19 1 -0.000019866 -0.000007604 0.000063684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533428 RMS 0.000160607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000640158 RMS 0.000091924 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 7 9 8 10 11 12 13 14 15 16 17 18 DE= -6.28D-06 DEPred=-7.63D-06 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 1.0091D+00 1.1560D-01 Trust test= 8.24D-01 RLast= 3.85D-02 DXMaxT set to 6.00D-01 ITU= 1 1 -1 1 1 0 0 0 0 -1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00247 0.00426 0.00600 0.00659 0.01376 Eigenvalues --- 0.01812 0.01979 0.02038 0.02478 0.04402 Eigenvalues --- 0.04486 0.04835 0.04955 0.06597 0.07701 Eigenvalues --- 0.07930 0.08785 0.10596 0.11050 0.12259 Eigenvalues --- 0.14705 0.15121 0.15717 0.15979 0.15997 Eigenvalues --- 0.16030 0.16103 0.18408 0.20543 0.22448 Eigenvalues --- 0.24341 0.25507 0.27502 0.27660 0.29254 Eigenvalues --- 0.29401 0.30802 0.31149 0.31534 0.31572 Eigenvalues --- 0.31909 0.36241 0.37133 0.37139 0.37218 Eigenvalues --- 0.39375 0.56282 0.61830 0.67762 0.76020 Eigenvalues --- 1.04060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.35602570D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80987 0.14099 0.01239 0.00795 0.02880 Iteration 1 RMS(Cart)= 0.00113341 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84956 -0.00002 0.00002 -0.00008 -0.00006 2.84949 R2 2.09389 0.00001 0.00003 -0.00005 -0.00002 2.09387 R3 2.89167 -0.00001 -0.00006 -0.00008 -0.00014 2.89152 R4 2.73279 0.00011 0.00002 0.00014 0.00017 2.73295 R5 2.82250 0.00010 0.00008 0.00009 0.00017 2.82267 R6 2.08765 -0.00005 0.00009 -0.00034 -0.00025 2.08740 R7 2.84789 -0.00008 -0.00002 -0.00041 -0.00043 2.84746 R8 3.55366 0.00007 -0.00044 0.00061 0.00017 3.55383 R9 2.04059 0.00008 0.00002 0.00006 0.00008 2.04066 R10 2.53727 0.00064 0.00037 0.00029 0.00065 2.53793 R11 2.04820 0.00003 0.00000 -0.00004 -0.00004 2.04816 R12 2.80622 0.00021 0.00003 0.00038 0.00041 2.80662 R13 2.52419 0.00019 -0.00012 0.00063 0.00051 2.52470 R14 2.51866 0.00019 -0.00007 0.00044 0.00038 2.51903 R15 3.20933 -0.00022 0.00014 -0.00056 -0.00041 3.20892 R16 2.75225 -0.00018 -0.00002 -0.00018 -0.00020 2.75205 R17 2.04238 0.00001 0.00000 0.00003 0.00003 2.04241 R18 2.04035 0.00004 0.00004 0.00005 0.00009 2.04044 R19 2.04371 0.00006 0.00002 0.00011 0.00013 2.04384 R20 2.04360 0.00000 0.00003 -0.00006 -0.00003 2.04357 A1 2.00644 -0.00004 -0.00003 0.00008 0.00005 2.00649 A2 1.89090 0.00008 0.00006 0.00048 0.00055 1.89145 A3 1.90199 -0.00002 -0.00006 0.00000 -0.00006 1.90193 A4 1.99785 -0.00002 0.00000 -0.00009 -0.00010 1.99775 A5 1.80269 0.00006 0.00001 -0.00002 -0.00001 1.80268 A6 1.85425 -0.00007 0.00001 -0.00054 -0.00053 1.85372 A7 1.97836 -0.00003 -0.00015 0.00014 -0.00001 1.97834 A8 1.94103 0.00004 -0.00021 0.00015 -0.00006 1.94097 A9 1.82192 -0.00001 0.00019 -0.00033 -0.00014 1.82179 A10 1.98330 -0.00001 0.00008 -0.00034 -0.00026 1.98304 A11 1.92687 0.00003 -0.00004 0.00008 0.00004 1.92691 A12 1.79645 -0.00001 0.00016 0.00031 0.00048 1.79693 A13 2.07991 -0.00007 -0.00006 -0.00053 -0.00059 2.07933 A14 2.00908 -0.00009 -0.00007 -0.00006 -0.00013 2.00896 A15 2.19384 0.00015 0.00007 0.00055 0.00063 2.19447 A16 2.02746 -0.00008 -0.00004 -0.00013 -0.00018 2.02728 A17 2.07051 -0.00007 -0.00008 -0.00041 -0.00049 2.07002 A18 2.18445 0.00016 0.00016 0.00060 0.00076 2.18521 A19 1.96553 0.00004 -0.00002 0.00015 0.00014 1.96566 A20 2.13800 0.00003 -0.00003 0.00025 0.00022 2.13823 A21 2.17957 -0.00008 0.00005 -0.00040 -0.00035 2.17922 A22 1.95395 -0.00002 0.00014 -0.00034 -0.00020 1.95375 A23 2.13579 0.00010 -0.00013 0.00075 0.00062 2.13640 A24 2.19341 -0.00008 0.00000 -0.00042 -0.00042 2.19299 A25 2.04249 0.00012 -0.00008 0.00041 0.00033 2.04282 A26 1.68789 0.00002 0.00014 -0.00037 -0.00023 1.68766 A27 1.86245 -0.00004 0.00000 -0.00027 -0.00028 1.86217 A28 1.94562 0.00006 0.00013 0.00012 0.00025 1.94588 A29 2.15388 0.00004 0.00008 0.00016 0.00024 2.15413 A30 2.15907 -0.00002 0.00001 -0.00015 -0.00014 2.15893 A31 1.97020 -0.00002 -0.00009 -0.00001 -0.00010 1.97010 A32 2.15633 0.00006 0.00011 0.00023 0.00034 2.15667 A33 2.15370 0.00003 0.00000 0.00022 0.00023 2.15392 A34 1.97316 -0.00009 -0.00012 -0.00045 -0.00056 1.97259 D1 -0.00501 0.00002 0.00126 0.00205 0.00331 -0.00170 D2 3.11001 -0.00002 -0.00040 0.00064 0.00025 3.11025 D3 2.25458 0.00004 0.00129 0.00241 0.00370 2.25828 D4 -0.91358 0.00000 -0.00037 0.00100 0.00063 -0.91295 D5 -2.01822 -0.00002 0.00130 0.00203 0.00333 -2.01489 D6 1.09680 -0.00006 -0.00035 0.00062 0.00027 1.09707 D7 0.94850 0.00005 -0.00080 0.00030 -0.00050 0.94800 D8 -2.18402 0.00002 -0.00165 0.00141 -0.00025 -2.18426 D9 -3.07031 0.00005 -0.00079 0.00075 -0.00004 -3.07034 D10 0.08036 0.00001 -0.00164 0.00186 0.00021 0.08057 D11 -1.09285 0.00007 -0.00077 0.00034 -0.00043 -1.09327 D12 2.05782 0.00004 -0.00162 0.00145 -0.00018 2.05764 D13 -0.92865 -0.00004 -0.00092 0.00168 0.00075 -0.92790 D14 -3.06955 -0.00001 -0.00086 0.00159 0.00073 -3.06882 D15 1.10527 0.00001 -0.00087 0.00195 0.00108 1.10635 D16 -3.13937 -0.00001 -0.00034 0.00056 0.00022 -3.13916 D17 -0.03788 0.00002 0.00073 0.00210 0.00283 -0.03505 D18 0.88374 0.00000 -0.00015 0.00078 0.00063 0.88437 D19 -2.29795 0.00003 0.00092 0.00232 0.00325 -2.29470 D20 -1.04180 0.00000 -0.00035 0.00052 0.00017 -1.04163 D21 2.05970 0.00003 0.00072 0.00207 0.00279 2.06249 D22 -0.78710 -0.00005 -0.00110 0.00051 -0.00059 -0.78769 D23 2.36804 -0.00003 -0.00198 0.00048 -0.00150 2.36654 D24 -3.04455 -0.00004 -0.00078 0.00048 -0.00031 -3.04486 D25 0.11059 -0.00001 -0.00166 0.00045 -0.00121 0.10937 D26 1.15475 -0.00006 -0.00088 0.00035 -0.00053 1.15421 D27 -1.97330 -0.00004 -0.00176 0.00032 -0.00144 -1.97474 D28 1.00455 0.00009 -0.00063 0.00149 0.00086 1.00542 D29 -0.99991 0.00003 -0.00082 0.00157 0.00075 -0.99916 D30 3.13632 0.00006 -0.00071 0.00150 0.00079 3.13711 D31 1.13185 0.00000 -0.00090 0.00158 0.00068 1.13253 D32 -1.02425 0.00005 -0.00054 0.00133 0.00079 -1.02346 D33 -3.02871 -0.00001 -0.00073 0.00141 0.00068 -3.02804 D34 -0.00124 0.00000 0.00075 -0.00152 -0.00077 -0.00201 D35 -3.09978 -0.00003 -0.00040 -0.00315 -0.00355 -3.10333 D36 3.11178 -0.00005 -0.00104 -0.00306 -0.00410 3.10769 D37 0.01324 -0.00008 -0.00218 -0.00469 -0.00687 0.00637 D38 -0.11097 0.00002 0.00143 -0.00081 0.00063 -0.11034 D39 3.02119 0.00006 0.00232 -0.00195 0.00037 3.02156 D40 3.01669 0.00000 0.00234 -0.00077 0.00157 3.01826 D41 -0.13433 0.00004 0.00322 -0.00191 0.00131 -0.13302 D42 3.12999 -0.00004 -0.00040 -0.00010 -0.00050 3.12949 D43 -0.01997 -0.00002 -0.00013 0.00034 0.00021 -0.01976 D44 0.00365 -0.00001 -0.00139 -0.00014 -0.00153 0.00212 D45 3.13687 0.00000 -0.00112 0.00030 -0.00082 3.13605 D46 3.13048 0.00004 -0.00065 0.00079 0.00014 3.13062 D47 -0.01100 -0.00001 -0.00059 -0.00002 -0.00062 -0.01162 D48 -0.00075 0.00000 -0.00162 0.00205 0.00043 -0.00033 D49 3.14095 -0.00005 -0.00157 0.00123 -0.00033 3.14062 D50 -0.06380 -0.00005 0.00111 -0.00226 -0.00115 -0.06496 D51 1.87247 -0.00007 0.00120 -0.00270 -0.00150 1.87098 Item Value Threshold Converged? Maximum Force 0.000640 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.004999 0.001800 NO RMS Displacement 0.001133 0.001200 YES Predicted change in Energy=-1.644585D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757015 0.286109 0.056659 2 6 0 -1.471178 2.828477 0.109864 3 6 0 -0.009134 1.193830 -0.886972 4 1 0 0.739062 0.771043 -1.540866 5 6 0 -0.379843 2.484139 -0.850106 6 1 0 0.023753 3.268421 -1.479966 7 1 0 -1.740736 3.899643 0.100435 8 1 0 -0.471051 -0.782994 0.002134 9 6 0 -1.175312 2.292474 1.486688 10 6 0 -0.689254 0.889291 1.461248 11 8 0 -2.155675 0.275206 -0.311001 12 8 0 -3.187013 2.125167 -1.837531 13 16 0 -2.930239 1.780294 -0.446125 14 6 0 -1.354965 3.018440 2.593770 15 6 0 -0.230747 0.206777 2.510473 16 1 0 -1.157930 2.645352 3.588809 17 1 0 -0.165399 0.617509 3.508865 18 1 0 -1.704966 4.039886 2.590099 19 1 0 0.114118 -0.816425 2.450704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641306 0.000000 3 C 1.507887 2.409009 0.000000 4 H 2.241762 3.441382 1.079872 0.000000 5 C 2.407451 1.493695 1.343012 2.159583 0.000000 6 H 3.444561 2.226192 2.157927 2.598513 1.083841 7 H 3.745297 1.104603 3.360780 4.316411 2.181561 8 H 1.108029 3.748944 2.216238 2.502050 3.377690 9 C 2.499091 1.506811 2.863783 3.891744 2.475907 10 C 1.530128 2.489595 2.463624 3.326674 2.825179 11 O 1.446216 2.676725 2.404839 3.184011 2.885065 12 O 3.588172 2.689068 3.445268 4.163620 2.997345 13 S 2.684825 1.880604 3.011834 3.959902 2.676401 14 C 3.776257 2.493869 4.154037 5.150822 3.618926 15 C 2.510868 3.764957 3.544858 4.203841 4.062278 16 H 4.266480 3.497816 4.843476 5.781452 4.509476 17 H 3.518177 4.259888 4.436209 5.132389 4.746675 18 H 4.626853 2.770150 4.802697 5.807192 4.001413 19 H 2.775952 4.612809 3.898256 4.340881 4.693940 6 7 8 9 10 6 H 0.000000 7 H 2.451434 0.000000 8 H 4.342282 4.852716 0.000000 9 C 3.345336 2.196450 3.486888 0.000000 10 C 3.849595 3.466936 2.230059 1.485201 0.000000 11 O 3.882746 3.671239 2.013901 2.874398 2.380831 12 O 3.426937 2.999367 4.383858 3.889135 4.318349 13 S 3.465461 2.491041 3.580362 2.660426 3.074732 14 C 4.307979 2.672463 4.684953 1.336014 2.501810 15 C 5.036074 4.661074 2.707242 2.508081 1.333014 16 H 5.241858 3.752554 5.008952 2.131605 2.798200 17 H 5.652570 4.987132 3.788404 2.813295 2.130968 18 H 4.488770 2.493867 5.610729 2.133424 3.497460 19 H 5.669595 5.586192 2.517745 3.501030 2.129295 11 12 13 14 15 11 O 0.000000 12 O 2.610806 0.000000 13 S 1.698087 1.456324 0.000000 14 C 4.074821 4.877579 3.640805 0.000000 15 C 3.416247 5.596863 4.301708 3.029234 0.000000 16 H 4.671360 5.816609 4.491114 1.080796 2.822965 17 H 4.320850 6.323539 4.963705 2.831419 1.081554 18 H 4.774131 5.046437 3.978154 1.079752 4.107601 19 H 3.737731 6.159496 4.939907 4.109120 1.081409 16 17 18 19 16 H 0.000000 17 H 2.259127 0.000000 18 H 1.800387 3.863555 0.000000 19 H 3.859701 1.803886 5.187702 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 0.402380 1.457286 -0.058663 2 6 0 -0.334777 -0.957728 0.716449 3 6 0 -0.169827 1.365094 1.333387 4 1 0 -0.275807 2.266154 1.919036 5 6 0 -0.539765 0.132315 1.716903 6 1 0 -0.999564 -0.114894 2.666736 7 1 0 -0.656512 -1.950477 1.078504 8 1 0 0.677884 2.479947 -0.384228 9 6 0 1.069772 -0.940058 0.171095 10 6 0 1.526352 0.427027 -0.187287 11 8 0 -0.613497 1.067565 -1.011370 12 8 0 -2.734133 -0.270771 -0.284683 13 16 0 -1.368667 -0.433157 -0.764283 14 6 0 1.796441 -2.051290 0.022609 15 6 0 2.759824 0.759239 -0.568218 16 1 0 2.800670 -2.056939 -0.376905 17 1 0 3.570415 0.048600 -0.655930 18 1 0 1.447208 -3.036209 0.294336 19 1 0 3.053016 1.768669 -0.822259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6644841 0.9803519 0.8638358 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 351.2183908185 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000364 0.000039 -0.000206 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.340869621672E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9990 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 0.000059063 -0.000042168 -0.000006329 2 6 -0.000040951 -0.000000365 0.000128819 3 6 0.000021818 -0.000148305 -0.000009470 4 1 0.000048142 -0.000035662 0.000022838 5 6 0.000037747 0.000162175 -0.000074783 6 1 -0.000040315 0.000024127 -0.000006242 7 1 -0.000026165 0.000024802 0.000003487 8 1 0.000023922 -0.000009628 0.000007408 9 6 -0.000034417 0.000174739 0.000139248 10 6 0.000146326 -0.000130665 0.000058808 11 8 -0.000240035 0.000277058 0.000062871 12 8 0.000022810 0.000008867 0.000077563 13 16 0.000071238 -0.000265643 -0.000167300 14 6 0.000036259 -0.000135622 -0.000112359 15 6 -0.000082849 0.000098622 -0.000131207 16 1 -0.000002222 0.000006670 -0.000019080 17 1 -0.000000084 -0.000022095 0.000017686 18 1 0.000005949 0.000012284 -0.000008239 19 1 -0.000006233 0.000000807 0.000016282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277058 RMS 0.000093413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226928 RMS 0.000045849 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 7 9 8 10 11 12 13 14 15 16 17 18 19 DE= -1.77D-06 DEPred=-1.64D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 1.0091D+00 3.9250D-02 Trust test= 1.08D+00 RLast= 1.31D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 -1 1 1 0 0 0 0 -1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00280 0.00434 0.00572 0.00842 0.01374 Eigenvalues --- 0.01690 0.01875 0.01989 0.02212 0.04413 Eigenvalues --- 0.04515 0.04843 0.05023 0.06646 0.07592 Eigenvalues --- 0.07952 0.08818 0.10647 0.11372 0.11955 Eigenvalues --- 0.13789 0.15095 0.15289 0.15960 0.16000 Eigenvalues --- 0.16019 0.16053 0.18199 0.20506 0.21920 Eigenvalues --- 0.24411 0.25893 0.27398 0.27642 0.29138 Eigenvalues --- 0.29624 0.31090 0.31450 0.31543 0.31556 Eigenvalues --- 0.32126 0.36405 0.37107 0.37140 0.37227 Eigenvalues --- 0.39645 0.52097 0.61640 0.70706 0.78199 Eigenvalues --- 1.03399 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.12272729D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07480 -0.05594 -0.01729 0.00009 -0.00165 Iteration 1 RMS(Cart)= 0.00105128 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84949 0.00000 0.00000 -0.00005 -0.00006 2.84944 R2 2.09387 0.00002 0.00000 -0.00001 -0.00001 2.09386 R3 2.89152 -0.00003 -0.00001 -0.00025 -0.00026 2.89126 R4 2.73295 0.00012 0.00002 0.00045 0.00046 2.73341 R5 2.82267 0.00008 0.00001 0.00028 0.00030 2.82297 R6 2.08740 0.00003 -0.00003 -0.00007 -0.00009 2.08730 R7 2.84746 -0.00001 -0.00003 -0.00016 -0.00019 2.84727 R8 3.55383 0.00006 0.00005 0.00009 0.00014 3.55396 R9 2.04066 0.00003 0.00001 0.00008 0.00009 2.04075 R10 2.53793 0.00018 0.00002 0.00030 0.00033 2.53825 R11 2.04816 0.00001 0.00000 -0.00005 -0.00005 2.04811 R12 2.80662 0.00005 0.00003 0.00046 0.00050 2.80712 R13 2.52470 -0.00018 0.00005 -0.00012 -0.00007 2.52464 R14 2.51903 -0.00015 0.00003 -0.00020 -0.00017 2.51886 R15 3.20892 -0.00023 -0.00004 -0.00082 -0.00086 3.20806 R16 2.75205 -0.00008 -0.00001 -0.00018 -0.00020 2.75186 R17 2.04241 -0.00002 0.00000 -0.00007 -0.00006 2.04235 R18 2.04044 0.00001 0.00001 0.00003 0.00004 2.04048 R19 2.04384 0.00001 0.00001 0.00004 0.00005 2.04390 R20 2.04357 0.00000 -0.00001 -0.00005 -0.00006 2.04351 A1 2.00649 -0.00001 0.00000 0.00005 0.00006 2.00654 A2 1.89145 0.00002 0.00005 0.00005 0.00010 1.89154 A3 1.90193 -0.00001 -0.00001 0.00022 0.00021 1.90214 A4 1.99775 -0.00002 -0.00001 -0.00017 -0.00018 1.99757 A5 1.80268 0.00004 0.00000 0.00025 0.00025 1.80293 A6 1.85372 -0.00002 -0.00004 -0.00042 -0.00046 1.85326 A7 1.97834 -0.00001 0.00001 0.00010 0.00011 1.97846 A8 1.94097 0.00001 0.00001 0.00004 0.00005 1.94101 A9 1.82179 -0.00003 -0.00002 -0.00046 -0.00048 1.82130 A10 1.98304 0.00000 -0.00003 -0.00002 -0.00005 1.98299 A11 1.92691 0.00001 0.00000 -0.00018 -0.00017 1.92674 A12 1.79693 0.00001 0.00004 0.00051 0.00054 1.79748 A13 2.07933 -0.00002 -0.00004 -0.00043 -0.00047 2.07885 A14 2.00896 -0.00003 -0.00001 0.00003 0.00002 2.00898 A15 2.19447 0.00005 0.00005 0.00044 0.00048 2.19495 A16 2.02728 -0.00004 -0.00001 -0.00017 -0.00019 2.02709 A17 2.07002 -0.00002 -0.00003 -0.00039 -0.00043 2.06959 A18 2.18521 0.00006 0.00005 0.00051 0.00056 2.18577 A19 1.96566 0.00000 0.00001 0.00007 0.00008 1.96574 A20 2.13823 0.00003 0.00002 0.00024 0.00026 2.13849 A21 2.17922 -0.00002 -0.00003 -0.00029 -0.00032 2.17890 A22 1.95375 0.00001 -0.00002 -0.00020 -0.00022 1.95353 A23 2.13640 0.00001 0.00006 0.00049 0.00055 2.13695 A24 2.19299 -0.00002 -0.00004 -0.00027 -0.00031 2.19267 A25 2.04282 0.00005 0.00003 0.00034 0.00037 2.04319 A26 1.68766 0.00003 -0.00003 -0.00012 -0.00016 1.68750 A27 1.86217 -0.00002 -0.00002 -0.00018 -0.00021 1.86197 A28 1.94588 0.00004 0.00001 0.00039 0.00040 1.94627 A29 2.15413 0.00000 0.00001 0.00007 0.00008 2.15421 A30 2.15893 -0.00001 -0.00001 -0.00016 -0.00017 2.15876 A31 1.97010 0.00001 0.00000 0.00009 0.00009 1.97019 A32 2.15667 0.00002 0.00002 0.00023 0.00024 2.15691 A33 2.15392 0.00000 0.00002 0.00014 0.00016 2.15408 A34 1.97259 -0.00003 -0.00004 -0.00037 -0.00040 1.97219 D1 -0.00170 0.00000 0.00012 -0.00104 -0.00092 -0.00262 D2 3.11025 0.00000 0.00006 -0.00006 0.00001 3.11026 D3 2.25828 -0.00001 0.00015 -0.00118 -0.00104 2.25724 D4 -0.91295 -0.00002 0.00009 -0.00020 -0.00011 -0.91306 D5 -2.01489 -0.00004 0.00012 -0.00154 -0.00142 -2.01630 D6 1.09707 -0.00004 0.00007 -0.00055 -0.00049 1.09658 D7 0.94800 0.00003 0.00000 0.00035 0.00035 0.94836 D8 -2.18426 0.00000 0.00011 -0.00224 -0.00213 -2.18639 D9 -3.07034 0.00002 0.00004 0.00032 0.00037 -3.06998 D10 0.08057 -0.00001 0.00015 -0.00226 -0.00211 0.07846 D11 -1.09327 0.00004 0.00001 0.00028 0.00030 -1.09297 D12 2.05764 0.00001 0.00012 -0.00230 -0.00218 2.05546 D13 -0.92790 0.00000 0.00011 0.00161 0.00172 -0.92618 D14 -3.06882 0.00000 0.00011 0.00130 0.00141 -3.06741 D15 1.10635 0.00001 0.00014 0.00155 0.00170 1.10805 D16 -3.13916 0.00001 0.00005 0.00007 0.00012 -3.13904 D17 -0.03505 0.00000 0.00013 -0.00139 -0.00125 -0.03630 D18 0.88437 0.00000 0.00008 -0.00002 0.00006 0.88443 D19 -2.29470 0.00000 0.00016 -0.00148 -0.00132 -2.29601 D20 -1.04163 0.00000 0.00005 -0.00039 -0.00034 -1.04197 D21 2.06249 -0.00001 0.00013 -0.00184 -0.00171 2.06077 D22 -0.78769 -0.00003 0.00002 0.00016 0.00018 -0.78752 D23 2.36654 -0.00001 0.00003 -0.00134 -0.00131 2.36523 D24 -3.04486 -0.00003 0.00002 0.00000 0.00002 -3.04484 D25 0.10937 -0.00001 0.00004 -0.00150 -0.00146 0.10791 D26 1.15421 -0.00004 0.00001 -0.00010 -0.00008 1.15413 D27 -1.97474 -0.00003 0.00003 -0.00160 -0.00157 -1.97631 D28 1.00542 0.00005 0.00011 0.00134 0.00146 1.00687 D29 -0.99916 0.00000 0.00012 0.00103 0.00115 -0.99802 D30 3.13711 0.00003 0.00011 0.00110 0.00121 3.13832 D31 1.13253 -0.00002 0.00012 0.00078 0.00090 1.13343 D32 -1.02346 0.00004 0.00010 0.00128 0.00137 -1.02209 D33 -3.02804 0.00000 0.00010 0.00096 0.00106 -3.02697 D34 -0.00201 0.00001 -0.00013 -0.00003 -0.00016 -0.00217 D35 -3.10333 0.00002 -0.00022 0.00156 0.00134 -3.10200 D36 3.10769 0.00001 -0.00019 0.00101 0.00082 3.10851 D37 0.00637 0.00002 -0.00028 0.00260 0.00232 0.00869 D38 -0.11034 0.00001 -0.00004 -0.00031 -0.00034 -0.11069 D39 3.02156 0.00004 -0.00015 0.00239 0.00224 3.02380 D40 3.01826 -0.00001 -0.00005 0.00124 0.00119 3.01945 D41 -0.13302 0.00002 -0.00016 0.00393 0.00377 -0.12925 D42 3.12949 -0.00001 -0.00016 0.00028 0.00012 3.12961 D43 -0.01976 -0.00002 -0.00011 0.00063 0.00052 -0.01924 D44 0.00212 0.00001 -0.00015 -0.00141 -0.00155 0.00056 D45 3.13605 0.00000 -0.00009 -0.00106 -0.00115 3.13490 D46 3.13062 0.00003 0.00003 0.00161 0.00165 3.13227 D47 -0.01162 0.00001 0.00001 0.00207 0.00207 -0.00954 D48 -0.00033 -0.00001 0.00016 -0.00134 -0.00118 -0.00151 D49 3.14062 -0.00003 0.00013 -0.00089 -0.00076 3.13986 D50 -0.06496 -0.00004 -0.00016 -0.00188 -0.00204 -0.06700 D51 1.87098 -0.00004 -0.00020 -0.00204 -0.00224 1.86874 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.004365 0.001800 NO RMS Displacement 0.001051 0.001200 YES Predicted change in Energy=-7.121505D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756531 0.286336 0.056529 2 6 0 -1.471707 2.828413 0.110015 3 6 0 -0.009229 1.194255 -0.887321 4 1 0 0.739423 0.771334 -1.540686 5 6 0 -0.380316 2.484632 -0.850334 6 1 0 0.021652 3.269186 -1.480851 7 1 0 -1.741847 3.899384 0.100825 8 1 0 -0.470325 -0.782693 0.001951 9 6 0 -1.175394 2.292423 1.486636 10 6 0 -0.688429 0.889280 1.461055 11 8 0 -2.155714 0.275365 -0.310097 12 8 0 -3.185568 2.124381 -1.838561 13 16 0 -2.930207 1.779823 -0.446927 14 6 0 -1.353657 3.018410 2.593888 15 6 0 -0.231769 0.206557 2.510836 16 1 0 -1.156122 2.645200 3.588746 17 1 0 -0.167709 0.616948 3.509483 18 1 0 -1.703310 4.039997 2.590412 19 1 0 0.113234 -0.816595 2.451583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641305 0.000000 3 C 1.507856 2.409148 0.000000 4 H 2.241472 3.441727 1.079921 0.000000 5 C 2.407580 1.493851 1.343185 2.160044 0.000000 6 H 3.444779 2.226040 2.158372 2.599624 1.083815 7 H 3.745254 1.104554 3.360970 4.316939 2.181741 8 H 1.108024 3.748938 2.216244 2.501643 3.377855 9 C 2.499008 1.506709 2.863841 3.891647 2.475990 10 C 1.529991 2.489793 2.463573 3.326127 2.825350 11 O 1.446461 2.676268 2.405191 3.184674 2.885265 12 O 3.587478 2.688852 3.443707 4.162333 2.995965 13 S 2.684928 1.880677 3.011469 3.959740 2.676086 14 C 3.776106 2.493925 4.153775 5.150247 3.618699 15 C 2.511048 3.765039 3.545778 4.204405 4.063147 16 H 4.266200 3.497818 4.843116 5.780618 4.509223 17 H 3.518367 4.259973 4.437374 5.133316 4.747784 18 H 4.626762 2.770189 4.802373 5.806641 4.001026 19 H 2.776550 4.613140 3.899589 4.341871 4.695141 6 7 8 9 10 6 H 0.000000 7 H 2.451280 0.000000 8 H 4.342634 4.852669 0.000000 9 C 3.345588 2.196285 3.486797 0.000000 10 C 3.850062 3.467080 2.229809 1.485463 0.000000 11 O 3.882595 3.670648 2.014299 2.873639 2.380503 12 O 3.424148 2.999364 4.383049 3.889213 4.318408 13 S 3.464198 2.490938 3.580363 2.660976 3.075554 14 C 4.307883 2.672484 4.684742 1.335980 2.501807 15 C 5.037607 4.661058 2.707403 2.508038 1.332925 16 H 5.241881 3.752552 5.008579 2.131593 2.798046 17 H 5.654525 4.987108 3.788582 2.813282 2.131049 18 H 4.488298 2.493853 5.610591 2.133315 3.497493 19 H 5.671510 5.586399 2.518410 3.501097 2.129276 11 12 13 14 15 11 O 0.000000 12 O 2.610683 0.000000 13 S 1.697632 1.456220 0.000000 14 C 4.074398 4.878708 3.642274 0.000000 15 C 3.415254 5.596448 4.301755 3.028539 0.000000 16 H 4.670789 5.817694 4.492539 1.080763 2.821931 17 H 4.319495 6.323085 4.963552 2.830513 1.081583 18 H 4.773895 5.048017 3.979835 1.079773 4.106949 19 H 3.737296 6.159284 4.940170 4.108441 1.081377 16 17 18 19 16 H 0.000000 17 H 2.257664 0.000000 18 H 1.800430 3.862645 0.000000 19 H 3.858552 1.803643 5.187060 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 0.401912 1.457362 -0.057087 2 6 0 -0.334616 -0.958796 0.715053 3 6 0 -0.171121 1.363609 1.334485 4 1 0 -0.276942 2.264279 1.920851 5 6 0 -0.540719 0.130142 1.716716 6 1 0 -1.002075 -0.118557 2.665375 7 1 0 -0.656071 -1.952105 1.075671 8 1 0 0.677118 2.480431 -0.381597 9 6 0 1.070115 -0.939876 0.170495 10 6 0 1.526522 0.428041 -0.186012 11 8 0 -0.612931 1.067333 -1.011142 12 8 0 -2.733901 -0.270325 -0.284631 13 16 0 -1.368814 -0.432671 -0.765005 14 6 0 1.798148 -2.050228 0.022411 15 6 0 2.759520 0.760303 -0.568121 16 1 0 2.802600 -2.054783 -0.376467 17 1 0 3.570065 0.049764 -0.657404 18 1 0 1.449592 -3.035556 0.293609 19 1 0 3.052836 1.769853 -0.821406 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649077 0.9801797 0.8638462 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 351.2224871104 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000379 0.000103 -0.000158 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.340876035940E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9990 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 0.000061803 -0.000032962 -0.000011497 2 6 -0.000009117 -0.000031113 0.000052016 3 6 0.000011291 0.000038209 0.000030300 4 1 0.000005773 0.000023162 -0.000003864 5 6 -0.000044820 -0.000043240 -0.000067150 6 1 0.000029820 -0.000004517 0.000014427 7 1 -0.000015760 0.000048075 -0.000002865 8 1 -0.000004634 -0.000007412 -0.000020438 9 6 0.000180104 0.000053673 0.000120015 10 6 -0.000168891 0.000038420 0.000084181 11 8 -0.000091383 0.000154574 0.000056240 12 8 -0.000005683 0.000036055 -0.000021995 13 16 0.000058757 -0.000212953 -0.000036286 14 6 -0.000034824 -0.000091963 -0.000119357 15 6 0.000025760 0.000041015 -0.000065339 16 1 0.000015044 0.000010272 -0.000008110 17 1 -0.000001878 -0.000001804 -0.000002358 18 1 -0.000002979 0.000005264 0.000005177 19 1 -0.000008384 -0.000022757 -0.000003096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212953 RMS 0.000063551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148768 RMS 0.000027795 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 7 9 8 10 11 12 13 14 15 16 17 18 19 20 DE= -6.41D-07 DEPred=-7.12D-07 R= 9.01D-01 Trust test= 9.01D-01 RLast= 1.02D-02 DXMaxT set to 6.00D-01 ITU= 0 1 1 1 -1 1 1 0 0 0 0 -1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00277 0.00432 0.00760 0.00966 0.01115 Eigenvalues --- 0.01458 0.01862 0.01987 0.02131 0.04398 Eigenvalues --- 0.04510 0.04842 0.05021 0.06630 0.07573 Eigenvalues --- 0.07960 0.08785 0.10646 0.11298 0.11778 Eigenvalues --- 0.13571 0.15175 0.15812 0.15954 0.16008 Eigenvalues --- 0.16026 0.16188 0.18179 0.20576 0.22491 Eigenvalues --- 0.24623 0.25768 0.27408 0.27625 0.29105 Eigenvalues --- 0.29871 0.31107 0.31514 0.31540 0.31865 Eigenvalues --- 0.32410 0.36221 0.37124 0.37147 0.37226 Eigenvalues --- 0.39370 0.48259 0.66009 0.70285 0.76625 Eigenvalues --- 1.03920 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.87983870D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88344 0.32579 -0.16241 -0.04689 0.00006 Iteration 1 RMS(Cart)= 0.00052954 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84944 0.00001 0.00000 0.00007 0.00007 2.84950 R2 2.09386 0.00001 0.00000 0.00001 0.00001 2.09387 R3 2.89126 0.00001 0.00001 -0.00008 -0.00007 2.89120 R4 2.73341 0.00002 -0.00001 0.00038 0.00037 2.73378 R5 2.82297 0.00001 0.00001 0.00018 0.00019 2.82316 R6 2.08730 0.00005 -0.00006 0.00008 0.00002 2.08733 R7 2.84727 0.00001 -0.00006 0.00003 -0.00004 2.84723 R8 3.55396 0.00004 0.00010 0.00013 0.00023 3.55419 R9 2.04075 0.00000 0.00001 0.00003 0.00004 2.04080 R10 2.53825 -0.00005 0.00004 -0.00005 0.00000 2.53825 R11 2.04811 0.00000 0.00000 -0.00003 -0.00003 2.04808 R12 2.80712 -0.00007 0.00003 0.00008 0.00011 2.80723 R13 2.52464 -0.00014 0.00015 -0.00021 -0.00006 2.52458 R14 2.51886 -0.00006 0.00012 -0.00005 0.00007 2.51893 R15 3.20806 -0.00015 -0.00001 -0.00084 -0.00085 3.20721 R16 2.75186 0.00003 -0.00002 -0.00009 -0.00011 2.75175 R17 2.04235 -0.00001 0.00002 -0.00007 -0.00006 2.04229 R18 2.04048 0.00001 0.00001 0.00001 0.00002 2.04050 R19 2.04390 0.00000 0.00003 -0.00001 0.00001 2.04391 R20 2.04351 0.00002 -0.00001 0.00001 0.00000 2.04351 A1 2.00654 0.00000 0.00000 -0.00003 -0.00003 2.00651 A2 1.89154 0.00000 0.00014 -0.00007 0.00007 1.89161 A3 1.90214 0.00000 -0.00006 0.00059 0.00053 1.90267 A4 1.99757 0.00001 -0.00001 0.00005 0.00003 1.99760 A5 1.80293 0.00000 -0.00002 0.00016 0.00014 1.80308 A6 1.85326 -0.00001 -0.00006 -0.00071 -0.00077 1.85249 A7 1.97846 0.00000 0.00001 0.00013 0.00013 1.97859 A8 1.94101 0.00000 0.00000 -0.00014 -0.00014 1.94087 A9 1.82130 -0.00002 0.00001 -0.00057 -0.00056 1.82075 A10 1.98299 0.00000 -0.00008 -0.00003 -0.00011 1.98288 A11 1.92674 0.00001 0.00003 -0.00016 -0.00013 1.92661 A12 1.79748 0.00001 0.00005 0.00078 0.00083 1.79830 A13 2.07885 0.00003 -0.00006 -0.00018 -0.00024 2.07861 A14 2.00898 0.00000 -0.00002 0.00014 0.00012 2.00910 A15 2.19495 -0.00002 0.00008 0.00002 0.00010 2.19505 A16 2.02709 0.00000 -0.00002 -0.00018 -0.00020 2.02689 A17 2.06959 0.00002 -0.00005 -0.00001 -0.00005 2.06954 A18 2.18577 -0.00001 0.00008 0.00024 0.00032 2.18609 A19 1.96574 -0.00001 0.00001 0.00020 0.00021 1.96595 A20 2.13849 -0.00001 0.00003 0.00002 0.00005 2.13854 A21 2.17890 0.00002 -0.00004 -0.00024 -0.00028 2.17862 A22 1.95353 0.00001 -0.00003 -0.00013 -0.00016 1.95337 A23 2.13695 -0.00005 0.00011 0.00009 0.00020 2.13715 A24 2.19267 0.00004 -0.00008 0.00003 -0.00005 2.19262 A25 2.04319 0.00002 0.00004 0.00027 0.00031 2.04349 A26 1.68750 0.00000 -0.00006 -0.00006 -0.00012 1.68738 A27 1.86197 -0.00002 -0.00003 -0.00025 -0.00029 1.86168 A28 1.94627 0.00003 -0.00001 0.00036 0.00035 1.94662 A29 2.15421 0.00000 0.00003 -0.00001 0.00002 2.15424 A30 2.15876 0.00001 -0.00001 -0.00009 -0.00010 2.15866 A31 1.97019 0.00000 -0.00002 0.00009 0.00007 1.97027 A32 2.15691 0.00000 0.00003 0.00016 0.00018 2.15710 A33 2.15408 -0.00001 0.00003 0.00001 0.00004 2.15412 A34 1.97219 0.00000 -0.00006 -0.00017 -0.00023 1.97196 D1 -0.00262 -0.00001 0.00044 -0.00078 -0.00034 -0.00297 D2 3.11026 -0.00002 0.00019 -0.00130 -0.00111 3.10915 D3 2.25724 0.00000 0.00054 -0.00081 -0.00026 2.25698 D4 -0.91306 0.00000 0.00029 -0.00133 -0.00103 -0.91409 D5 -2.01630 -0.00001 0.00051 -0.00137 -0.00086 -2.01717 D6 1.09658 -0.00002 0.00026 -0.00189 -0.00163 1.09495 D7 0.94836 -0.00001 -0.00009 -0.00089 -0.00098 0.94738 D8 -2.18639 0.00000 0.00051 0.00052 0.00104 -2.18535 D9 -3.06998 -0.00001 0.00003 -0.00096 -0.00094 -3.07091 D10 0.07846 0.00001 0.00063 0.00046 0.00108 0.07954 D11 -1.09297 -0.00001 -0.00005 -0.00118 -0.00123 -1.09420 D12 2.05546 0.00001 0.00055 0.00024 0.00079 2.05625 D13 -0.92618 0.00001 0.00007 0.00144 0.00151 -0.92467 D14 -3.06741 0.00001 0.00011 0.00109 0.00120 -3.06621 D15 1.10805 0.00001 0.00017 0.00128 0.00144 1.10949 D16 -3.13904 -0.00001 0.00014 -0.00104 -0.00090 -3.13994 D17 -0.03630 0.00001 0.00052 0.00031 0.00083 -0.03547 D18 0.88443 0.00000 0.00025 -0.00099 -0.00074 0.88369 D19 -2.29601 0.00002 0.00063 0.00036 0.00099 -2.29502 D20 -1.04197 -0.00001 0.00019 -0.00154 -0.00135 -1.04332 D21 2.06077 0.00001 0.00057 -0.00019 0.00038 2.06115 D22 -0.78752 -0.00003 -0.00005 -0.00120 -0.00125 -0.78877 D23 2.36523 0.00000 0.00014 0.00038 0.00053 2.36576 D24 -3.04484 -0.00002 0.00001 -0.00123 -0.00122 -3.04605 D25 0.10791 0.00001 0.00020 0.00036 0.00056 0.10847 D26 1.15413 -0.00004 -0.00001 -0.00152 -0.00153 1.15260 D27 -1.97631 -0.00001 0.00018 0.00007 0.00025 -1.97606 D28 1.00687 0.00002 0.00011 0.00107 0.00118 1.00805 D29 -0.99802 -0.00001 0.00016 0.00077 0.00093 -0.99709 D30 3.13832 0.00001 0.00014 0.00080 0.00094 3.13925 D31 1.13343 -0.00002 0.00019 0.00049 0.00068 1.13411 D32 -1.02209 0.00002 0.00009 0.00113 0.00122 -1.02086 D33 -3.02697 -0.00001 0.00013 0.00083 0.00097 -3.02601 D34 -0.00217 0.00002 -0.00037 0.00193 0.00156 -0.00061 D35 -3.10200 0.00000 -0.00077 0.00048 -0.00029 -3.10229 D36 3.10851 0.00001 -0.00064 0.00136 0.00073 3.10923 D37 0.00869 -0.00001 -0.00104 -0.00008 -0.00113 0.00756 D38 -0.11069 0.00003 0.00002 0.00177 0.00179 -0.10889 D39 3.02380 0.00001 -0.00060 0.00030 -0.00030 3.02350 D40 3.01945 0.00000 -0.00017 0.00014 -0.00003 3.01942 D41 -0.12925 -0.00002 -0.00080 -0.00133 -0.00213 -0.13138 D42 3.12961 0.00000 -0.00041 -0.00038 -0.00079 3.12882 D43 -0.01924 -0.00002 -0.00032 -0.00101 -0.00133 -0.02056 D44 0.00056 0.00003 -0.00020 0.00141 0.00121 0.00177 D45 3.13490 0.00002 -0.00010 0.00077 0.00067 3.13557 D46 3.13227 -0.00001 -0.00011 -0.00061 -0.00071 3.13156 D47 -0.00954 -0.00002 -0.00028 -0.00162 -0.00190 -0.01144 D48 -0.00151 0.00001 0.00058 0.00101 0.00159 0.00008 D49 3.13986 0.00000 0.00040 0.00000 0.00040 3.14027 D50 -0.06700 -0.00002 -0.00017 -0.00123 -0.00140 -0.06840 D51 1.86874 -0.00003 -0.00024 -0.00144 -0.00168 1.86706 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001938 0.001800 NO RMS Displacement 0.000529 0.001200 YES Predicted change in Energy=-4.905237D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756670 0.286403 0.056517 2 6 0 -1.472100 2.828355 0.110038 3 6 0 -0.009100 1.194553 -0.886958 4 1 0 0.739883 0.771571 -1.539943 5 6 0 -0.380963 2.484729 -0.850810 6 1 0 0.021104 3.269537 -1.480919 7 1 0 -1.742539 3.899264 0.101038 8 1 0 -0.470464 -0.782619 0.001715 9 6 0 -1.174848 2.292565 1.486513 10 6 0 -0.689027 0.888959 1.461194 11 8 0 -2.156222 0.275632 -0.309476 12 8 0 -3.184542 2.124116 -1.839407 13 16 0 -2.930392 1.779629 -0.447594 14 6 0 -1.353248 3.018304 2.593867 15 6 0 -0.231631 0.206547 2.510902 16 1 0 -1.155710 2.644970 3.588645 17 1 0 -0.167291 0.616913 3.509549 18 1 0 -1.702597 4.040007 2.590430 19 1 0 0.112831 -0.816800 2.451881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641255 0.000000 3 C 1.507893 2.409083 0.000000 4 H 2.241371 3.441754 1.079944 0.000000 5 C 2.407703 1.493951 1.343184 2.160118 0.000000 6 H 3.444957 2.226083 2.158532 2.599993 1.083798 7 H 3.745222 1.104565 3.361013 4.317140 2.181929 8 H 1.108027 3.748885 2.216259 2.501431 3.377924 9 C 2.498889 1.506689 2.863208 3.890893 2.475936 10 C 1.529956 2.489996 2.463636 3.326016 2.826083 11 O 1.446656 2.675894 2.405833 3.185503 2.885254 12 O 3.586960 2.688633 3.443063 4.161750 2.994565 13 S 2.684944 1.880797 3.011529 3.959839 2.675694 14 C 3.775889 2.493915 4.153185 5.149504 3.618818 15 C 2.511184 3.765207 3.545578 4.203860 4.063683 16 H 4.265912 3.497776 4.842463 5.779733 4.509398 17 H 3.518527 4.260244 4.437112 5.132665 4.748381 18 H 4.626558 2.770122 4.801747 5.805891 4.000968 19 H 2.776843 4.613392 3.899775 4.341748 4.695923 6 7 8 9 10 6 H 0.000000 7 H 2.451445 0.000000 8 H 4.342788 4.852635 0.000000 9 C 3.345209 2.196200 3.486766 0.000000 10 C 3.850645 3.467254 2.229802 1.485521 0.000000 11 O 3.882846 3.670199 2.014575 2.873445 2.379937 12 O 3.422962 2.999309 4.382357 3.889600 4.318237 13 S 3.463945 2.490953 3.580257 2.661919 3.075790 14 C 4.307649 2.672421 4.684610 1.335948 2.501650 15 C 5.037898 4.661163 2.707676 2.508087 1.332961 16 H 5.241703 3.752469 5.008393 2.131553 2.797752 17 H 5.654792 4.987302 3.788865 2.813478 2.131191 18 H 4.487834 2.493687 5.610465 2.133239 3.497371 19 H 5.672167 5.586602 2.518872 3.501172 2.129331 11 12 13 14 15 11 O 0.000000 12 O 2.610560 0.000000 13 S 1.697181 1.456161 0.000000 14 C 4.073870 4.879255 3.643102 0.000000 15 C 3.415165 5.596600 4.302394 3.028347 0.000000 16 H 4.670132 5.818178 4.493278 1.080732 2.821588 17 H 4.319406 6.323511 4.964436 2.830485 1.081589 18 H 4.773442 5.048788 3.980752 1.079784 4.106760 19 H 3.737258 6.159286 4.940608 4.108232 1.081378 16 17 18 19 16 H 0.000000 17 H 2.257487 0.000000 18 H 1.800457 3.862579 0.000000 19 H 3.858145 1.803514 5.186863 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 0.401782 1.457262 -0.056444 2 6 0 -0.334622 -0.959353 0.714210 3 6 0 -0.170950 1.362549 1.335227 4 1 0 -0.276426 2.262958 1.922099 5 6 0 -0.541513 0.129056 1.716434 6 1 0 -1.002573 -0.120479 2.664998 7 1 0 -0.655976 -1.953008 1.073996 8 1 0 0.676712 2.480598 -0.380360 9 6 0 1.070473 -0.939761 0.170668 10 6 0 1.526480 0.428214 -0.186368 11 8 0 -0.612614 1.067013 -1.011180 12 8 0 -2.733880 -0.269611 -0.284070 13 16 0 -1.369204 -0.432175 -0.765358 14 6 0 1.798702 -2.049848 0.021850 15 6 0 2.759733 0.760851 -0.567451 16 1 0 2.803145 -2.053965 -0.376973 17 1 0 3.570511 0.050576 -0.656796 18 1 0 1.450401 -3.035337 0.292831 19 1 0 3.052914 1.770415 -0.820833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6653081 0.9800116 0.8638228 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 351.2245856571 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000223 0.000019 -0.000019 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.340877393199E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9990 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 -0.000014773 -0.000035141 0.000058583 2 6 0.000039959 -0.000021608 -0.000027191 3 6 -0.000108075 -0.000023003 -0.000049351 4 1 0.000005224 0.000039605 0.000002267 5 6 0.000033014 -0.000011988 0.000115986 6 1 0.000010869 -0.000026402 -0.000019571 7 1 -0.000005728 0.000038357 -0.000010891 8 1 -0.000023231 0.000004554 -0.000030948 9 6 -0.000045629 -0.000084377 0.000113461 10 6 0.000102751 0.000151268 0.000080403 11 8 0.000039963 0.000041845 -0.000004571 12 8 -0.000025647 0.000052776 -0.000082900 13 16 0.000052222 -0.000130979 0.000070176 14 6 0.000007965 -0.000018173 -0.000112486 15 6 -0.000090070 0.000009610 -0.000083985 16 1 0.000014373 0.000008921 0.000005531 17 1 0.000003795 0.000017805 -0.000019896 18 1 -0.000006354 0.000002845 0.000015498 19 1 0.000009370 -0.000015917 -0.000020113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151268 RMS 0.000055221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129922 RMS 0.000029253 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 7 9 8 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.36D-07 DEPred=-4.91D-07 R= 2.77D-01 Trust test= 2.77D-01 RLast= 8.17D-03 DXMaxT set to 6.00D-01 ITU= 0 0 1 1 1 -1 1 1 0 0 0 0 -1 0 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00266 0.00429 0.00716 0.00915 0.01379 Eigenvalues --- 0.01815 0.01966 0.02041 0.02210 0.04424 Eigenvalues --- 0.04508 0.04844 0.05037 0.06587 0.07661 Eigenvalues --- 0.07980 0.08781 0.10641 0.11195 0.11758 Eigenvalues --- 0.13389 0.15178 0.15953 0.15995 0.16009 Eigenvalues --- 0.16039 0.16622 0.18307 0.20653 0.23062 Eigenvalues --- 0.24837 0.25649 0.27292 0.27698 0.29342 Eigenvalues --- 0.29892 0.31142 0.31486 0.31549 0.31796 Eigenvalues --- 0.32661 0.36527 0.37130 0.37156 0.37201 Eigenvalues --- 0.39623 0.46393 0.66014 0.68645 0.77586 Eigenvalues --- 1.04983 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.65327207D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.61849 0.40681 -0.07656 0.03478 0.01648 Iteration 1 RMS(Cart)= 0.00038664 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84950 -0.00004 -0.00003 -0.00003 -0.00005 2.84945 R2 2.09387 -0.00001 0.00000 0.00000 0.00000 2.09386 R3 2.89120 0.00001 0.00002 0.00009 0.00012 2.89131 R4 2.73378 -0.00006 -0.00014 0.00003 -0.00011 2.73367 R5 2.82316 -0.00005 -0.00008 0.00005 -0.00002 2.82314 R6 2.08733 0.00004 0.00001 0.00011 0.00011 2.08744 R7 2.84723 0.00000 0.00003 -0.00004 -0.00001 2.84722 R8 3.55419 0.00001 -0.00012 0.00005 -0.00007 3.55412 R9 2.04080 -0.00001 -0.00002 0.00000 -0.00002 2.04078 R10 2.53825 -0.00006 0.00000 -0.00003 -0.00004 2.53821 R11 2.04808 0.00000 0.00001 -0.00001 0.00001 2.04809 R12 2.80723 -0.00008 -0.00005 -0.00015 -0.00020 2.80703 R13 2.52458 -0.00008 -0.00002 -0.00010 -0.00012 2.52445 R14 2.51893 -0.00013 -0.00006 -0.00010 -0.00016 2.51877 R15 3.20721 -0.00006 0.00033 -0.00040 -0.00006 3.20714 R16 2.75175 0.00010 0.00005 0.00002 0.00006 2.75181 R17 2.04229 0.00000 0.00002 -0.00001 0.00000 2.04229 R18 2.04050 0.00000 -0.00001 0.00002 0.00001 2.04050 R19 2.04391 -0.00001 -0.00001 -0.00001 -0.00002 2.04388 R20 2.04351 0.00002 0.00000 0.00004 0.00005 2.04355 A1 2.00651 0.00000 0.00001 -0.00004 -0.00003 2.00648 A2 1.89161 -0.00002 -0.00006 0.00008 0.00001 1.89163 A3 1.90267 -0.00001 -0.00019 -0.00005 -0.00023 1.90244 A4 1.99760 0.00003 -0.00001 0.00022 0.00022 1.99782 A5 1.80308 -0.00002 -0.00005 -0.00007 -0.00012 1.80296 A6 1.85249 0.00002 0.00031 -0.00018 0.00013 1.85262 A7 1.97859 0.00001 -0.00005 0.00002 -0.00003 1.97856 A8 1.94087 0.00000 0.00005 -0.00024 -0.00019 1.94068 A9 1.82075 -0.00002 0.00021 -0.00006 0.00016 1.82090 A10 1.98288 -0.00001 0.00007 0.00001 0.00007 1.98295 A11 1.92661 0.00001 0.00004 -0.00003 0.00001 1.92662 A12 1.79830 0.00001 -0.00033 0.00033 0.00000 1.79830 A13 2.07861 0.00003 0.00011 0.00007 0.00018 2.07879 A14 2.00910 0.00001 -0.00004 0.00004 0.00000 2.00910 A15 2.19505 -0.00004 -0.00006 -0.00010 -0.00015 2.19490 A16 2.02689 0.00001 0.00008 -0.00005 0.00003 2.02693 A17 2.06954 0.00003 0.00003 0.00009 0.00012 2.06966 A18 2.18609 -0.00004 -0.00014 -0.00004 -0.00018 2.18591 A19 1.96595 -0.00002 -0.00008 -0.00002 -0.00010 1.96584 A20 2.13854 -0.00003 -0.00003 -0.00003 -0.00006 2.13848 A21 2.17862 0.00005 0.00012 0.00005 0.00017 2.17879 A22 1.95337 0.00002 0.00007 0.00007 0.00014 1.95352 A23 2.13715 -0.00007 -0.00011 -0.00016 -0.00027 2.13688 A24 2.19262 0.00005 0.00004 0.00009 0.00013 2.19276 A25 2.04349 0.00001 -0.00013 0.00005 -0.00008 2.04342 A26 1.68738 0.00000 0.00007 0.00003 0.00010 1.68748 A27 1.86168 -0.00002 0.00012 -0.00013 -0.00001 1.86167 A28 1.94662 0.00002 -0.00013 0.00032 0.00019 1.94681 A29 2.15424 0.00000 -0.00002 0.00001 -0.00001 2.15423 A30 2.15866 0.00002 0.00004 0.00003 0.00007 2.15873 A31 1.97027 -0.00001 -0.00002 -0.00004 -0.00006 1.97020 A32 2.15710 -0.00002 -0.00008 0.00003 -0.00005 2.15705 A33 2.15412 -0.00001 -0.00002 -0.00002 -0.00005 2.15408 A34 1.97196 0.00003 0.00010 -0.00001 0.00009 1.97206 D1 -0.00297 -0.00002 0.00006 -0.00033 -0.00027 -0.00323 D2 3.10915 0.00000 0.00036 0.00029 0.00065 3.10980 D3 2.25698 0.00001 0.00001 0.00001 0.00002 2.25700 D4 -0.91409 0.00002 0.00031 0.00063 0.00093 -0.91316 D5 -2.01717 0.00001 0.00025 -0.00019 0.00006 -2.01711 D6 1.09495 0.00003 0.00054 0.00043 0.00097 1.09592 D7 0.94738 0.00001 0.00039 -0.00026 0.00013 0.94751 D8 -2.18535 -0.00002 -0.00055 -0.00053 -0.00108 -2.18643 D9 -3.07091 0.00001 0.00034 -0.00006 0.00028 -3.07063 D10 0.07954 -0.00001 -0.00059 -0.00033 -0.00093 0.07862 D11 -1.09420 0.00002 0.00047 -0.00014 0.00033 -1.09387 D12 2.05625 0.00000 -0.00046 -0.00041 -0.00088 2.05538 D13 -0.92467 0.00000 -0.00061 0.00053 -0.00008 -0.92475 D14 -3.06621 0.00001 -0.00050 0.00064 0.00013 -3.06607 D15 1.10949 -0.00002 -0.00061 0.00050 -0.00012 1.10938 D16 -3.13994 0.00002 0.00030 0.00058 0.00088 -3.13906 D17 -0.03547 0.00000 -0.00042 0.00071 0.00029 -0.03518 D18 0.88369 0.00002 0.00021 0.00077 0.00098 0.88467 D19 -2.29502 0.00000 -0.00051 0.00089 0.00039 -2.29464 D20 -1.04332 0.00002 0.00046 0.00052 0.00098 -1.04234 D21 2.06115 0.00000 -0.00026 0.00065 0.00039 2.06155 D22 -0.78877 0.00001 0.00048 -0.00040 0.00007 -0.78869 D23 2.36576 0.00000 -0.00026 -0.00041 -0.00067 2.36508 D24 -3.04605 0.00001 0.00045 -0.00022 0.00023 -3.04582 D25 0.10847 0.00000 -0.00029 -0.00023 -0.00052 0.10795 D26 1.15260 -0.00001 0.00058 -0.00040 0.00018 1.15278 D27 -1.97606 -0.00002 -0.00017 -0.00041 -0.00057 -1.97663 D28 1.00805 0.00000 -0.00049 0.00037 -0.00012 1.00793 D29 -0.99709 -0.00002 -0.00041 0.00005 -0.00036 -0.99745 D30 3.13925 0.00000 -0.00041 0.00035 -0.00006 3.13919 D31 1.13411 -0.00002 -0.00032 0.00002 -0.00030 1.13381 D32 -1.02086 0.00000 -0.00050 0.00053 0.00003 -1.02084 D33 -3.02601 -0.00002 -0.00042 0.00021 -0.00021 -3.02622 D34 -0.00061 -0.00002 -0.00048 -0.00083 -0.00132 -0.00193 D35 -3.10229 0.00000 0.00028 -0.00097 -0.00069 -3.10297 D36 3.10923 0.00000 -0.00016 -0.00017 -0.00032 3.10891 D37 0.00756 0.00002 0.00061 -0.00030 0.00030 0.00786 D38 -0.10889 -0.00002 -0.00067 0.00024 -0.00043 -0.10932 D39 3.02350 0.00000 0.00030 0.00052 0.00082 3.02432 D40 3.01942 -0.00001 0.00009 0.00025 0.00034 3.01976 D41 -0.13138 0.00001 0.00106 0.00053 0.00159 -0.12979 D42 3.12882 0.00002 0.00043 0.00048 0.00092 3.12974 D43 -0.02056 0.00001 0.00061 0.00032 0.00093 -0.01963 D44 0.00177 0.00001 -0.00040 0.00048 0.00008 0.00185 D45 3.13557 0.00000 -0.00022 0.00031 0.00009 3.13566 D46 3.13156 0.00000 0.00029 0.00006 0.00035 3.13190 D47 -0.01144 0.00002 0.00078 0.00009 0.00087 -0.01058 D48 0.00008 -0.00002 -0.00078 -0.00025 -0.00103 -0.00095 D49 3.14027 -0.00001 -0.00029 -0.00022 -0.00051 3.13976 D50 -0.06840 0.00000 0.00060 -0.00070 -0.00010 -0.06850 D51 1.86706 -0.00001 0.00073 -0.00074 -0.00001 1.86705 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001865 0.001800 NO RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-2.474262D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756503 0.286381 0.056563 2 6 0 -1.472266 2.828251 0.110101 3 6 0 -0.009384 1.194541 -0.887216 4 1 0 0.739585 0.771815 -1.540366 5 6 0 -0.380795 2.484807 -0.850414 6 1 0 0.021585 3.269649 -1.480286 7 1 0 -1.742888 3.899175 0.100975 8 1 0 -0.470211 -0.782611 0.001669 9 6 0 -1.175005 2.292551 1.486605 10 6 0 -0.688726 0.889216 1.461181 11 8 0 -2.155998 0.275355 -0.309401 12 8 0 -3.184590 2.123876 -1.839378 13 16 0 -2.930285 1.779246 -0.447595 14 6 0 -1.353036 3.018522 2.593788 15 6 0 -0.232022 0.206459 2.510860 16 1 0 -1.154723 2.645575 3.588560 17 1 0 -0.167799 0.616679 3.509561 18 1 0 -1.702842 4.040073 2.590328 19 1 0 0.112378 -0.816925 2.451649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641267 0.000000 3 C 1.507866 2.409082 0.000000 4 H 2.241452 3.441694 1.079934 0.000000 5 C 2.407663 1.493939 1.343163 2.160006 0.000000 6 H 3.444883 2.226153 2.158417 2.599675 1.083801 7 H 3.745292 1.104625 3.361042 4.317065 2.181943 8 H 1.108025 3.748893 2.216214 2.501543 3.377878 9 C 2.498976 1.506686 2.863446 3.891125 2.475761 10 C 1.530018 2.489821 2.463675 3.326130 2.825634 11 O 1.446596 2.675958 2.405561 3.185302 2.885433 12 O 3.587003 2.688618 3.442704 4.161325 2.994927 13 S 2.684800 1.880759 3.011114 3.959421 2.675814 14 C 3.775971 2.493817 4.153275 5.149562 3.618375 15 C 2.510984 3.765056 3.545814 4.204294 4.063394 16 H 4.266072 3.497696 4.842506 5.779729 4.508803 17 H 3.518360 4.260166 4.437416 5.133145 4.748121 18 H 4.626632 2.770054 4.801891 5.805996 4.000671 19 H 2.776449 4.613161 3.899851 4.342081 4.695559 6 7 8 9 10 6 H 0.000000 7 H 2.451541 0.000000 8 H 4.342679 4.852699 0.000000 9 C 3.344995 2.196294 3.486888 0.000000 10 C 3.850095 3.467171 2.230006 1.485416 0.000000 11 O 3.883122 3.670306 2.014431 2.873511 2.380057 12 O 3.423638 2.999194 4.382348 3.889608 4.318265 13 S 3.464287 2.490972 3.580072 2.661883 3.075738 14 C 4.307056 2.672388 4.684770 1.335883 2.501609 15 C 5.037529 4.661161 2.707588 2.508006 1.332878 16 H 5.240836 3.752426 5.008672 2.131490 2.797801 17 H 5.654440 4.987399 3.788768 2.813425 2.131080 18 H 4.487438 2.493659 5.610598 2.133225 3.497328 19 H 5.671723 5.586527 2.518529 3.501071 2.129251 11 12 13 14 15 11 O 0.000000 12 O 2.610721 0.000000 13 S 1.697147 1.456194 0.000000 14 C 4.074092 4.879339 3.643286 0.000000 15 C 3.414719 5.596314 4.301947 3.028407 0.000000 16 H 4.670610 5.818509 4.493739 1.080734 2.821720 17 H 4.319017 6.323276 4.964069 2.830596 1.081576 18 H 4.773561 5.048731 3.980820 1.079789 4.106851 19 H 3.736576 6.158833 4.939992 4.108320 1.081402 16 17 18 19 16 H 0.000000 17 H 2.257583 0.000000 18 H 1.800424 3.862768 0.000000 19 H 3.858370 1.803579 5.186973 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 0.401615 1.457335 -0.055927 2 6 0 -0.334483 -0.959683 0.713793 3 6 0 -0.171524 1.362080 1.335510 4 1 0 -0.277314 2.262157 1.922817 5 6 0 -0.541092 0.128262 1.716559 6 1 0 -1.001713 -0.121611 2.665252 7 1 0 -0.655853 -1.953525 1.073233 8 1 0 0.676317 2.480851 -0.379460 9 6 0 1.070598 -0.939787 0.170235 10 6 0 1.526454 0.428357 -0.185913 11 8 0 -0.612663 1.067400 -1.010824 12 8 0 -2.733851 -0.269903 -0.284156 13 16 0 -1.369092 -0.431912 -0.765496 14 6 0 1.799012 -2.049691 0.021547 15 6 0 2.759316 0.761339 -0.567667 16 1 0 2.803759 -2.053548 -0.376519 17 1 0 3.570222 0.051281 -0.657430 18 1 0 1.450665 -3.035355 0.291850 19 1 0 3.052127 1.771103 -0.820786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652643 0.9800696 0.8638651 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 351.2276605966 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000156 -0.000009 -0.000065 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.340880206522E-01 A.U. after 9 cycles NFock= 8 Conv=0.72D-08 -V/T= 0.9990 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 0.000001684 -0.000021959 0.000005976 2 6 0.000039770 0.000009269 -0.000020739 3 6 -0.000003466 -0.000011600 0.000017813 4 1 -0.000000342 0.000020774 -0.000004373 5 6 -0.000025181 0.000004524 0.000034704 6 1 0.000001981 -0.000014101 -0.000013749 7 1 -0.000001871 0.000009021 -0.000007080 8 1 -0.000009249 0.000005516 -0.000007331 9 6 0.000025393 -0.000037954 0.000028765 10 6 -0.000020551 0.000063615 -0.000005844 11 8 -0.000001993 0.000042750 0.000006770 12 8 -0.000012244 0.000037893 -0.000056225 13 16 0.000010984 -0.000100912 0.000042777 14 6 -0.000009955 0.000015373 -0.000028420 15 6 0.000000298 -0.000029229 -0.000003059 16 1 0.000002262 0.000003858 0.000011501 17 1 -0.000000484 0.000009449 -0.000003938 18 1 -0.000001085 0.000004219 0.000011158 19 1 0.000004051 -0.000010507 -0.000008705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100912 RMS 0.000024735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064844 RMS 0.000013461 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 7 9 8 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.81D-07 DEPred=-2.47D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 4.51D-03 DXMaxT set to 6.00D-01 ITU= 0 0 0 1 1 1 -1 1 1 0 0 0 0 -1 0 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00279 0.00438 0.00911 0.01028 0.01444 Eigenvalues --- 0.01806 0.01976 0.02035 0.02350 0.04392 Eigenvalues --- 0.04527 0.04826 0.05050 0.06546 0.07709 Eigenvalues --- 0.07983 0.08765 0.10556 0.10958 0.11861 Eigenvalues --- 0.13265 0.14982 0.15365 0.15964 0.16002 Eigenvalues --- 0.16022 0.16079 0.18226 0.20575 0.22014 Eigenvalues --- 0.24367 0.25643 0.27604 0.27732 0.29186 Eigenvalues --- 0.30126 0.31134 0.31492 0.31551 0.31566 Eigenvalues --- 0.32929 0.36705 0.37105 0.37136 0.37202 Eigenvalues --- 0.39723 0.44817 0.63222 0.70465 0.78543 Eigenvalues --- 1.03792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.85730969D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19842 -0.11719 -0.09176 -0.04406 0.05459 Iteration 1 RMS(Cart)= 0.00039710 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84945 -0.00001 0.00000 -0.00005 -0.00005 2.84940 R2 2.09386 -0.00001 0.00000 -0.00003 -0.00003 2.09384 R3 2.89131 0.00000 0.00003 0.00000 0.00003 2.89135 R4 2.73367 -0.00001 -0.00001 -0.00007 -0.00008 2.73359 R5 2.82314 -0.00003 0.00000 -0.00011 -0.00012 2.82302 R6 2.08744 0.00001 0.00004 0.00001 0.00005 2.08749 R7 2.84722 0.00002 0.00002 0.00003 0.00006 2.84728 R8 3.55412 0.00003 -0.00001 0.00009 0.00008 3.55420 R9 2.04078 -0.00001 -0.00001 0.00000 0.00000 2.04078 R10 2.53821 -0.00002 -0.00005 0.00010 0.00005 2.53826 R11 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R12 2.80703 -0.00002 -0.00006 0.00000 -0.00005 2.80698 R13 2.52445 0.00001 -0.00006 0.00010 0.00005 2.52450 R14 2.51877 0.00000 -0.00004 0.00003 -0.00002 2.51876 R15 3.20714 -0.00004 -0.00005 -0.00012 -0.00017 3.20698 R16 2.75181 0.00006 0.00002 0.00006 0.00007 2.75188 R17 2.04229 0.00001 0.00000 0.00004 0.00004 2.04233 R18 2.04050 0.00000 0.00000 0.00003 0.00003 2.04053 R19 2.04388 0.00000 -0.00001 0.00002 0.00001 2.04389 R20 2.04355 0.00001 0.00001 0.00004 0.00005 2.04361 A1 2.00648 0.00000 -0.00001 0.00002 0.00001 2.00649 A2 1.89163 -0.00001 -0.00002 0.00000 -0.00002 1.89160 A3 1.90244 0.00000 0.00000 -0.00001 -0.00001 1.90243 A4 1.99782 0.00001 0.00005 0.00011 0.00016 1.99798 A5 1.80296 0.00000 -0.00001 -0.00009 -0.00010 1.80286 A6 1.85262 0.00001 0.00000 -0.00005 -0.00005 1.85257 A7 1.97856 0.00000 0.00000 -0.00001 -0.00001 1.97855 A8 1.94068 0.00000 -0.00005 -0.00005 -0.00009 1.94059 A9 1.82090 -0.00001 0.00000 -0.00006 -0.00007 1.82084 A10 1.98295 0.00000 0.00002 0.00000 0.00002 1.98297 A11 1.92662 0.00000 -0.00001 -0.00004 -0.00005 1.92658 A12 1.79830 0.00000 0.00003 0.00017 0.00020 1.79850 A13 2.07879 0.00002 0.00005 0.00008 0.00013 2.07893 A14 2.00910 0.00000 0.00002 -0.00001 0.00001 2.00911 A15 2.19490 -0.00002 -0.00006 -0.00009 -0.00015 2.19474 A16 2.02693 0.00001 0.00000 0.00000 0.00000 2.02693 A17 2.06966 0.00001 0.00005 0.00005 0.00010 2.06976 A18 2.18591 -0.00002 -0.00006 -0.00006 -0.00012 2.18579 A19 1.96584 -0.00001 -0.00001 -0.00005 -0.00006 1.96578 A20 2.13848 -0.00002 -0.00002 -0.00008 -0.00010 2.13838 A21 2.17879 0.00003 0.00003 0.00012 0.00016 2.17895 A22 1.95352 0.00001 0.00003 0.00007 0.00010 1.95361 A23 2.13688 -0.00005 -0.00008 -0.00020 -0.00028 2.13660 A24 2.19276 0.00004 0.00005 0.00014 0.00019 2.19294 A25 2.04342 0.00001 -0.00001 0.00008 0.00007 2.04348 A26 1.68748 0.00000 0.00002 -0.00003 -0.00001 1.68747 A27 1.86167 -0.00002 -0.00001 -0.00019 -0.00020 1.86148 A28 1.94681 0.00002 0.00005 0.00020 0.00025 1.94706 A29 2.15423 0.00000 -0.00001 0.00005 0.00004 2.15426 A30 2.15873 0.00001 0.00002 0.00007 0.00009 2.15882 A31 1.97020 -0.00001 0.00000 -0.00012 -0.00012 1.97008 A32 2.15705 -0.00001 -0.00002 -0.00001 -0.00003 2.15703 A33 2.15408 0.00000 -0.00002 -0.00001 -0.00003 2.15404 A34 1.97206 0.00001 0.00003 0.00002 0.00006 1.97212 D1 -0.00323 0.00000 -0.00025 0.00022 -0.00003 -0.00327 D2 3.10980 -0.00001 0.00002 -0.00026 -0.00024 3.10956 D3 2.25700 0.00000 -0.00021 0.00038 0.00017 2.25717 D4 -0.91316 0.00000 0.00007 -0.00010 -0.00003 -0.91319 D5 -2.01711 0.00000 -0.00023 0.00032 0.00009 -2.01701 D6 1.09592 0.00000 0.00005 -0.00016 -0.00011 1.09581 D7 0.94751 0.00000 -0.00003 -0.00028 -0.00031 0.94720 D8 -2.18643 0.00000 -0.00009 -0.00069 -0.00078 -2.18721 D9 -3.07063 0.00000 -0.00002 -0.00016 -0.00019 -3.07082 D10 0.07862 0.00000 -0.00009 -0.00057 -0.00066 0.07796 D11 -1.09387 0.00000 -0.00001 -0.00024 -0.00026 -1.09413 D12 2.05538 0.00000 -0.00008 -0.00065 -0.00073 2.05465 D13 -0.92475 0.00000 0.00005 -0.00001 0.00004 -0.92471 D14 -3.06607 0.00000 0.00007 0.00002 0.00009 -3.06599 D15 1.10938 0.00000 0.00002 -0.00004 -0.00002 1.10935 D16 -3.13906 0.00000 0.00009 -0.00006 0.00002 -3.13904 D17 -0.03518 0.00000 -0.00002 -0.00043 -0.00045 -0.03563 D18 0.88467 0.00000 0.00010 -0.00002 0.00008 0.88475 D19 -2.29464 0.00000 -0.00001 -0.00039 -0.00039 -2.29503 D20 -1.04234 0.00000 0.00008 -0.00016 -0.00008 -1.04242 D21 2.06155 0.00000 -0.00003 -0.00053 -0.00055 2.06099 D22 -0.78869 0.00000 -0.00006 -0.00036 -0.00042 -0.78911 D23 2.36508 0.00000 0.00000 -0.00001 0.00000 2.36508 D24 -3.04582 0.00000 -0.00004 -0.00031 -0.00035 -3.04617 D25 0.10795 0.00000 0.00002 0.00004 0.00007 0.10802 D26 1.15278 -0.00001 -0.00006 -0.00037 -0.00043 1.15235 D27 -1.97663 -0.00001 0.00000 -0.00001 -0.00001 -1.97664 D28 1.00793 0.00000 0.00001 0.00002 0.00003 1.00796 D29 -0.99745 -0.00001 -0.00005 -0.00013 -0.00018 -0.99763 D30 3.13919 0.00000 0.00001 -0.00005 -0.00004 3.13915 D31 1.13381 -0.00001 -0.00005 -0.00020 -0.00025 1.13356 D32 -1.02084 0.00000 0.00005 0.00003 0.00008 -1.02076 D33 -3.02622 -0.00001 -0.00001 -0.00012 -0.00013 -3.02635 D34 -0.00193 0.00001 -0.00009 0.00023 0.00014 -0.00179 D35 -3.10297 0.00001 0.00002 0.00062 0.00064 -3.10233 D36 3.10891 0.00000 0.00021 -0.00028 -0.00007 3.10884 D37 0.00786 0.00000 0.00032 0.00011 0.00043 0.00829 D38 -0.10932 0.00000 0.00003 0.00045 0.00048 -0.10884 D39 3.02432 0.00000 0.00009 0.00088 0.00097 3.02529 D40 3.01976 0.00000 -0.00003 0.00009 0.00006 3.01981 D41 -0.12979 0.00000 0.00003 0.00051 0.00054 -0.12925 D42 3.12974 0.00000 0.00014 -0.00001 0.00014 3.12987 D43 -0.01963 0.00000 0.00006 -0.00012 -0.00006 -0.01970 D44 0.00185 0.00000 0.00021 0.00039 0.00060 0.00245 D45 3.13566 0.00000 0.00013 0.00028 0.00041 3.13607 D46 3.13190 0.00000 -0.00001 0.00007 0.00005 3.13196 D47 -0.01058 0.00000 0.00003 0.00022 0.00025 -0.01033 D48 -0.00095 0.00000 -0.00009 -0.00040 -0.00048 -0.00143 D49 3.13976 0.00000 -0.00004 -0.00025 -0.00029 3.13946 D50 -0.06850 0.00000 -0.00005 0.00004 -0.00001 -0.06851 D51 1.86705 -0.00002 -0.00003 -0.00013 -0.00016 1.86689 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001569 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-5.487124D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5079 -DE/DX = 0.0 ! ! R2 R(1,8) 1.108 -DE/DX = 0.0 ! ! R3 R(1,10) 1.53 -DE/DX = 0.0 ! ! R4 R(1,11) 1.4466 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4939 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1046 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5067 -DE/DX = 0.0 ! ! R8 R(2,13) 1.8808 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0799 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3432 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0838 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4854 -DE/DX = 0.0 ! ! R13 R(9,14) 1.3359 -DE/DX = 0.0 ! ! R14 R(10,15) 1.3329 -DE/DX = 0.0 ! ! R15 R(11,13) 1.6971 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4562 -DE/DX = 0.0001 ! ! R17 R(14,16) 1.0807 -DE/DX = 0.0 ! ! R18 R(14,18) 1.0798 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0816 -DE/DX = 0.0 ! ! R20 R(15,19) 1.0814 -DE/DX = 0.0 ! ! A1 A(3,1,8) 114.963 -DE/DX = 0.0 ! ! A2 A(3,1,10) 108.3822 -DE/DX = 0.0 ! ! A3 A(3,1,11) 109.0017 -DE/DX = 0.0 ! ! A4 A(8,1,10) 114.4665 -DE/DX = 0.0 ! ! A5 A(8,1,11) 103.3018 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.1473 -DE/DX = 0.0 ! ! A7 A(5,2,7) 113.363 -DE/DX = 0.0 ! ! A8 A(5,2,9) 111.1929 -DE/DX = 0.0 ! ! A9 A(5,2,13) 104.3301 -DE/DX = 0.0 ! ! A10 A(7,2,9) 113.6147 -DE/DX = 0.0 ! ! A11 A(7,2,13) 110.3875 -DE/DX = 0.0 ! ! A12 A(9,2,13) 103.0349 -DE/DX = 0.0 ! ! A13 A(1,3,4) 119.106 -DE/DX = 0.0 ! ! A14 A(1,3,5) 115.1129 -DE/DX = 0.0 ! ! A15 A(4,3,5) 125.7583 -DE/DX = 0.0 ! ! A16 A(2,5,3) 116.1344 -DE/DX = 0.0 ! ! A17 A(2,5,6) 118.5827 -DE/DX = 0.0 ! ! A18 A(3,5,6) 125.2435 -DE/DX = 0.0 ! ! A19 A(2,9,10) 112.6346 -DE/DX = 0.0 ! ! A20 A(2,9,14) 122.5258 -DE/DX = 0.0 ! ! A21 A(10,9,14) 124.8356 -DE/DX = 0.0 ! ! A22 A(1,10,9) 111.9282 -DE/DX = 0.0 ! ! A23 A(1,10,15) 122.4345 -DE/DX = 0.0 ! ! A24 A(9,10,15) 125.6357 -DE/DX = 0.0 ! ! A25 A(1,11,13) 117.0791 -DE/DX = 0.0 ! ! A26 A(2,13,11) 96.6854 -DE/DX = 0.0 ! ! A27 A(2,13,12) 106.6661 -DE/DX = 0.0 ! ! A28 A(11,13,12) 111.544 -DE/DX = 0.0 ! ! A29 A(9,14,16) 123.4281 -DE/DX = 0.0 ! ! A30 A(9,14,18) 123.6863 -DE/DX = 0.0 ! ! A31 A(16,14,18) 112.8842 -DE/DX = 0.0 ! ! A32 A(10,15,17) 123.59 -DE/DX = 0.0 ! ! A33 A(10,15,19) 123.4194 -DE/DX = 0.0 ! ! A34 A(17,15,19) 112.9905 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -0.1852 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 178.1783 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 129.3165 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -52.32 -DE/DX = 0.0 ! ! D5 D(11,1,3,4) -115.5717 -DE/DX = 0.0 ! ! D6 D(11,1,3,5) 62.7917 -DE/DX = 0.0 ! ! D7 D(3,1,10,9) 54.2881 -DE/DX = 0.0 ! ! D8 D(3,1,10,15) -125.2731 -DE/DX = 0.0 ! ! D9 D(8,1,10,9) -175.9343 -DE/DX = 0.0 ! ! D10 D(8,1,10,15) 4.5044 -DE/DX = 0.0 ! ! D11 D(11,1,10,9) -62.6744 -DE/DX = 0.0 ! ! D12 D(11,1,10,15) 117.7643 -DE/DX = 0.0 ! ! D13 D(3,1,11,13) -52.9842 -DE/DX = 0.0 ! ! D14 D(8,1,11,13) -175.673 -DE/DX = 0.0 ! ! D15 D(10,1,11,13) 63.5626 -DE/DX = 0.0 ! ! D16 D(7,2,5,3) -179.855 -DE/DX = 0.0 ! ! D17 D(7,2,5,6) -2.0157 -DE/DX = 0.0 ! ! D18 D(9,2,5,3) 50.6877 -DE/DX = 0.0 ! ! D19 D(9,2,5,6) -131.473 -DE/DX = 0.0 ! ! D20 D(13,2,5,3) -59.7215 -DE/DX = 0.0 ! ! D21 D(13,2,5,6) 118.1178 -DE/DX = 0.0 ! ! D22 D(5,2,9,10) -45.1888 -DE/DX = 0.0 ! ! D23 D(5,2,9,14) 135.5093 -DE/DX = 0.0 ! ! D24 D(7,2,9,10) -174.5129 -DE/DX = 0.0 ! ! D25 D(7,2,9,14) 6.1852 -DE/DX = 0.0 ! ! D26 D(13,2,9,10) 66.0494 -DE/DX = 0.0 ! ! D27 D(13,2,9,14) -113.2525 -DE/DX = 0.0 ! ! D28 D(5,2,13,11) 57.75 -DE/DX = 0.0 ! ! D29 D(5,2,13,12) -57.1497 -DE/DX = 0.0 ! ! D30 D(7,2,13,11) 179.8624 -DE/DX = 0.0 ! ! D31 D(7,2,13,12) 64.9626 -DE/DX = 0.0 ! ! D32 D(9,2,13,11) -58.4897 -DE/DX = 0.0 ! ! D33 D(9,2,13,12) -173.3894 -DE/DX = 0.0 ! ! D34 D(1,3,5,2) -0.1105 -DE/DX = 0.0 ! ! D35 D(1,3,5,6) -177.7873 -DE/DX = 0.0 ! ! D36 D(4,3,5,2) 178.1274 -DE/DX = 0.0 ! ! D37 D(4,3,5,6) 0.4506 -DE/DX = 0.0 ! ! D38 D(2,9,10,1) -6.2636 -DE/DX = 0.0 ! ! D39 D(2,9,10,15) 173.2808 -DE/DX = 0.0 ! ! D40 D(14,9,10,1) 173.0193 -DE/DX = 0.0 ! ! D41 D(14,9,10,15) -7.4363 -DE/DX = 0.0 ! ! D42 D(2,9,14,16) 179.3209 -DE/DX = 0.0 ! ! D43 D(2,9,14,18) -1.1249 -DE/DX = 0.0 ! ! D44 D(10,9,14,16) 0.1059 -DE/DX = 0.0 ! ! D45 D(10,9,14,18) 179.6601 -DE/DX = 0.0 ! ! D46 D(1,10,15,17) 179.4448 -DE/DX = 0.0 ! ! D47 D(1,10,15,19) -0.606 -DE/DX = 0.0 ! ! D48 D(9,10,15,17) -0.0544 -DE/DX = 0.0 ! ! D49 D(9,10,15,19) 179.8947 -DE/DX = 0.0 ! ! D50 D(1,11,13,2) -3.9249 -DE/DX = 0.0 ! ! D51 D(1,11,13,12) 106.9741 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756503 0.286381 0.056563 2 6 0 -1.472266 2.828251 0.110101 3 6 0 -0.009384 1.194541 -0.887216 4 1 0 0.739585 0.771815 -1.540366 5 6 0 -0.380795 2.484807 -0.850414 6 1 0 0.021585 3.269649 -1.480286 7 1 0 -1.742888 3.899175 0.100975 8 1 0 -0.470211 -0.782611 0.001669 9 6 0 -1.175005 2.292551 1.486605 10 6 0 -0.688726 0.889216 1.461181 11 8 0 -2.155998 0.275355 -0.309401 12 8 0 -3.184590 2.123876 -1.839378 13 16 0 -2.930285 1.779246 -0.447595 14 6 0 -1.353036 3.018522 2.593788 15 6 0 -0.232022 0.206459 2.510860 16 1 0 -1.154723 2.645575 3.588560 17 1 0 -0.167799 0.616679 3.509561 18 1 0 -1.702842 4.040073 2.590328 19 1 0 0.112378 -0.816925 2.451649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641267 0.000000 3 C 1.507866 2.409082 0.000000 4 H 2.241452 3.441694 1.079934 0.000000 5 C 2.407663 1.493939 1.343163 2.160006 0.000000 6 H 3.444883 2.226153 2.158417 2.599675 1.083801 7 H 3.745292 1.104625 3.361042 4.317065 2.181943 8 H 1.108025 3.748893 2.216214 2.501543 3.377878 9 C 2.498976 1.506686 2.863446 3.891125 2.475761 10 C 1.530018 2.489821 2.463675 3.326130 2.825634 11 O 1.446596 2.675958 2.405561 3.185302 2.885433 12 O 3.587003 2.688618 3.442704 4.161325 2.994927 13 S 2.684800 1.880759 3.011114 3.959421 2.675814 14 C 3.775971 2.493817 4.153275 5.149562 3.618375 15 C 2.510984 3.765056 3.545814 4.204294 4.063394 16 H 4.266072 3.497696 4.842506 5.779729 4.508803 17 H 3.518360 4.260166 4.437416 5.133145 4.748121 18 H 4.626632 2.770054 4.801891 5.805996 4.000671 19 H 2.776449 4.613161 3.899851 4.342081 4.695559 6 7 8 9 10 6 H 0.000000 7 H 2.451541 0.000000 8 H 4.342679 4.852699 0.000000 9 C 3.344995 2.196294 3.486888 0.000000 10 C 3.850095 3.467171 2.230006 1.485416 0.000000 11 O 3.883122 3.670306 2.014431 2.873511 2.380057 12 O 3.423638 2.999194 4.382348 3.889608 4.318265 13 S 3.464287 2.490972 3.580072 2.661883 3.075738 14 C 4.307056 2.672388 4.684770 1.335883 2.501609 15 C 5.037529 4.661161 2.707588 2.508006 1.332878 16 H 5.240836 3.752426 5.008672 2.131490 2.797801 17 H 5.654440 4.987399 3.788768 2.813425 2.131080 18 H 4.487438 2.493659 5.610598 2.133225 3.497328 19 H 5.671723 5.586527 2.518529 3.501071 2.129251 11 12 13 14 15 11 O 0.000000 12 O 2.610721 0.000000 13 S 1.697147 1.456194 0.000000 14 C 4.074092 4.879339 3.643286 0.000000 15 C 3.414719 5.596314 4.301947 3.028407 0.000000 16 H 4.670610 5.818509 4.493739 1.080734 2.821720 17 H 4.319017 6.323276 4.964069 2.830596 1.081576 18 H 4.773561 5.048731 3.980820 1.079789 4.106851 19 H 3.736576 6.158833 4.939992 4.108320 1.081402 16 17 18 19 16 H 0.000000 17 H 2.257583 0.000000 18 H 1.800424 3.862768 0.000000 19 H 3.858370 1.803579 5.186973 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 0.401615 1.457335 -0.055927 2 6 0 -0.334483 -0.959683 0.713793 3 6 0 -0.171524 1.362080 1.335510 4 1 0 -0.277314 2.262157 1.922817 5 6 0 -0.541092 0.128262 1.716559 6 1 0 -1.001713 -0.121611 2.665252 7 1 0 -0.655853 -1.953525 1.073233 8 1 0 0.676317 2.480851 -0.379460 9 6 0 1.070598 -0.939787 0.170235 10 6 0 1.526454 0.428357 -0.185913 11 8 0 -0.612663 1.067400 -1.010824 12 8 0 -2.733851 -0.269903 -0.284156 13 16 0 -1.369092 -0.431912 -0.765496 14 6 0 1.799012 -2.049691 0.021547 15 6 0 2.759316 0.761339 -0.567667 16 1 0 2.803759 -2.053548 -0.376519 17 1 0 3.570222 0.051281 -0.657430 18 1 0 1.450665 -3.035355 0.291850 19 1 0 3.052127 1.771103 -0.820786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652643 0.9800696 0.8638651 ********************************************************************** 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 -- -1.17488 -1.11400 -1.04101 -1.01046 -0.99284 Alpha occ. eigenvalues -- -0.90434 -0.86733 -0.80174 -0.78429 -0.71286 Alpha occ. eigenvalues -- -0.64621 -0.64047 -0.61299 -0.60073 -0.56067 Alpha occ. eigenvalues -- -0.54965 -0.53121 -0.52523 -0.50994 -0.48441 Alpha occ. eigenvalues -- -0.47773 -0.47415 -0.45597 -0.43656 -0.41083 Alpha occ. eigenvalues -- -0.40023 -0.38629 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01386 0.03072 0.04615 Alpha virt. eigenvalues -- 0.05558 0.11178 0.11457 0.12666 0.13097 Alpha virt. eigenvalues -- 0.13533 0.14638 0.18446 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20496 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21766 0.22627 Alpha virt. eigenvalues -- 0.22678 0.23119 0.26576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.838392 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422903 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.269235 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.830684 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.062033 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845602 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.818495 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850707 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.909731 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.047414 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572733 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659547 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.812458 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384552 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.320869 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834856 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.840574 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838203 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.841012 Mulliken charges: 1 1 C 0.161608 2 C -0.422903 3 C -0.269235 4 H 0.169316 5 C -0.062033 6 H 0.154398 7 H 0.181505 8 H 0.149293 9 C 0.090269 10 C -0.047414 11 O -0.572733 12 O -0.659547 13 S 1.187542 14 C -0.384552 15 C -0.320869 16 H 0.165144 17 H 0.159426 18 H 0.161797 19 H 0.158988 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310901 2 C -0.241398 3 C -0.099919 5 C 0.092365 9 C 0.090269 10 C -0.047414 11 O -0.572733 12 O -0.659547 13 S 1.187542 14 C -0.057611 15 C -0.002455 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6552 Y= -1.1164 Z= 0.5430 Tot= 3.8603 N-N= 3.512276605966D+02 E-N=-6.304250825215D+02 KE=-3.450294819441D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C8H8O2S1|ZZY15|21-Feb-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-0.7565025296,0.2863810818,0.0565633251|C,-1.47226 63375,2.8282513989,0.1101010892|C,-0.0093841533,1.1945411101,-0.887215 5678|H,0.7395850944,0.7718149661,-1.5403664127|C,-0.3807947862,2.48480 69744,-0.8504144696|H,0.0215850373,3.2696493602,-1.4802859858|H,-1.742 8875319,3.8991754321,0.1009746146|H,-0.4702108127,-0.7826105112,0.0016 693782|C,-1.1750051634,2.2925506543,1.4866054192|C,-0.6887262318,0.889 2159692,1.4611809192|O,-2.1559979505,0.2753547355,-0.3094010719|O,-3.1 845898439,2.1238763974,-1.8393783648|S,-2.9302849125,1.7792464218,-0.4 475952438|C,-1.3530360378,3.0185216378,2.5937884784|C,-0.2320219356,0. 2064587415,2.5108604339|H,-1.154722685,2.6455751783,3.588559658|H,-0.1 677988323,0.6166787283,3.5095607663|H,-1.7028422643,4.0400730472,2.590 3275203|H,0.1123778465,-0.8169248437,2.451648724||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.034088|RMSD=7.223e-009|RMSF=2.473e-005|Dipole=0.7 197137,0.2408443,1.3155292|PG=C01 [X(C8H8O2S1)]||@ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 18:12:49 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\PRODUCT_OP_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7565025296,0.2863810818,0.0565633251 C,0,-1.4722663375,2.8282513989,0.1101010892 C,0,-0.0093841533,1.1945411101,-0.8872155678 H,0,0.7395850944,0.7718149661,-1.5403664127 C,0,-0.3807947862,2.4848069744,-0.8504144696 H,0,0.0215850373,3.2696493602,-1.4802859858 H,0,-1.7428875319,3.8991754321,0.1009746146 H,0,-0.4702108127,-0.7826105112,0.0016693782 C,0,-1.1750051634,2.2925506543,1.4866054192 C,0,-0.6887262318,0.8892159692,1.4611809192 O,0,-2.1559979505,0.2753547355,-0.3094010719 O,0,-3.1845898439,2.1238763974,-1.8393783648 S,0,-2.9302849125,1.7792464218,-0.4475952438 C,0,-1.3530360378,3.0185216378,2.5937884784 C,0,-0.2320219356,0.2064587415,2.5108604339 H,0,-1.154722685,2.6455751783,3.588559658 H,0,-0.1677988323,0.6166787283,3.5095607663 H,0,-1.7028422643,4.0400730472,2.5903275203 H,0,0.1123778465,-0.8169248437,2.451648724 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5079 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.108 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.53 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.4466 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4939 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.1046 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5067 calculate D2E/DX2 analytically ! ! R8 R(2,13) 1.8808 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0799 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.3432 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0838 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4854 calculate D2E/DX2 analytically ! ! R13 R(9,14) 1.3359 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.3329 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.6971 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4562 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(14,18) 1.0798 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0816 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.0814 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 114.963 calculate D2E/DX2 analytically ! ! A2 A(3,1,10) 108.3822 calculate D2E/DX2 analytically ! ! A3 A(3,1,11) 109.0017 calculate D2E/DX2 analytically ! ! A4 A(8,1,10) 114.4665 calculate D2E/DX2 analytically ! ! A5 A(8,1,11) 103.3018 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 106.1473 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 113.363 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 111.1929 calculate D2E/DX2 analytically ! ! A9 A(5,2,13) 104.3301 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 113.6147 calculate D2E/DX2 analytically ! ! A11 A(7,2,13) 110.3875 calculate D2E/DX2 analytically ! ! A12 A(9,2,13) 103.0349 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 119.106 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 115.1129 calculate D2E/DX2 analytically ! ! A15 A(4,3,5) 125.7583 calculate D2E/DX2 analytically ! ! A16 A(2,5,3) 116.1344 calculate D2E/DX2 analytically ! ! A17 A(2,5,6) 118.5827 calculate D2E/DX2 analytically ! ! A18 A(3,5,6) 125.2435 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 112.6346 calculate D2E/DX2 analytically ! ! A20 A(2,9,14) 122.5258 calculate D2E/DX2 analytically ! ! A21 A(10,9,14) 124.8356 calculate D2E/DX2 analytically ! ! A22 A(1,10,9) 111.9282 calculate D2E/DX2 analytically ! ! A23 A(1,10,15) 122.4345 calculate D2E/DX2 analytically ! ! A24 A(9,10,15) 125.6357 calculate D2E/DX2 analytically ! ! A25 A(1,11,13) 117.0791 calculate D2E/DX2 analytically ! ! A26 A(2,13,11) 96.6854 calculate D2E/DX2 analytically ! ! A27 A(2,13,12) 106.6661 calculate D2E/DX2 analytically ! ! A28 A(11,13,12) 111.544 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 123.4281 calculate D2E/DX2 analytically ! ! A30 A(9,14,18) 123.6863 calculate D2E/DX2 analytically ! ! A31 A(16,14,18) 112.8842 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 123.59 calculate D2E/DX2 analytically ! ! A33 A(10,15,19) 123.4194 calculate D2E/DX2 analytically ! ! A34 A(17,15,19) 112.9905 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -0.1852 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) 178.1783 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 129.3165 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -52.32 calculate D2E/DX2 analytically ! ! D5 D(11,1,3,4) -115.5717 calculate D2E/DX2 analytically ! ! D6 D(11,1,3,5) 62.7917 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,9) 54.2881 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,15) -125.2731 calculate D2E/DX2 analytically ! ! D9 D(8,1,10,9) -175.9343 calculate D2E/DX2 analytically ! ! D10 D(8,1,10,15) 4.5044 calculate D2E/DX2 analytically ! ! D11 D(11,1,10,9) -62.6744 calculate D2E/DX2 analytically ! ! D12 D(11,1,10,15) 117.7643 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,13) -52.9842 calculate D2E/DX2 analytically ! ! D14 D(8,1,11,13) -175.673 calculate D2E/DX2 analytically ! ! D15 D(10,1,11,13) 63.5626 calculate D2E/DX2 analytically ! ! D16 D(7,2,5,3) -179.855 calculate D2E/DX2 analytically ! ! D17 D(7,2,5,6) -2.0157 calculate D2E/DX2 analytically ! ! D18 D(9,2,5,3) 50.6877 calculate D2E/DX2 analytically ! ! D19 D(9,2,5,6) -131.473 calculate D2E/DX2 analytically ! ! D20 D(13,2,5,3) -59.7215 calculate D2E/DX2 analytically ! ! D21 D(13,2,5,6) 118.1178 calculate D2E/DX2 analytically ! ! D22 D(5,2,9,10) -45.1888 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,14) 135.5093 calculate D2E/DX2 analytically ! ! D24 D(7,2,9,10) -174.5129 calculate D2E/DX2 analytically ! ! D25 D(7,2,9,14) 6.1852 calculate D2E/DX2 analytically ! ! D26 D(13,2,9,10) 66.0494 calculate D2E/DX2 analytically ! ! D27 D(13,2,9,14) -113.2525 calculate D2E/DX2 analytically ! ! D28 D(5,2,13,11) 57.75 calculate D2E/DX2 analytically ! ! D29 D(5,2,13,12) -57.1497 calculate D2E/DX2 analytically ! ! D30 D(7,2,13,11) 179.8624 calculate D2E/DX2 analytically ! ! D31 D(7,2,13,12) 64.9626 calculate D2E/DX2 analytically ! ! D32 D(9,2,13,11) -58.4897 calculate D2E/DX2 analytically ! ! D33 D(9,2,13,12) -173.3894 calculate D2E/DX2 analytically ! ! D34 D(1,3,5,2) -0.1105 calculate D2E/DX2 analytically ! ! D35 D(1,3,5,6) -177.7873 calculate D2E/DX2 analytically ! ! D36 D(4,3,5,2) 178.1274 calculate D2E/DX2 analytically ! ! D37 D(4,3,5,6) 0.4506 calculate D2E/DX2 analytically ! ! D38 D(2,9,10,1) -6.2636 calculate D2E/DX2 analytically ! ! D39 D(2,9,10,15) 173.2808 calculate D2E/DX2 analytically ! ! D40 D(14,9,10,1) 173.0193 calculate D2E/DX2 analytically ! ! D41 D(14,9,10,15) -7.4363 calculate D2E/DX2 analytically ! ! D42 D(2,9,14,16) 179.3209 calculate D2E/DX2 analytically ! ! D43 D(2,9,14,18) -1.1249 calculate D2E/DX2 analytically ! ! D44 D(10,9,14,16) 0.1059 calculate D2E/DX2 analytically ! ! D45 D(10,9,14,18) 179.6601 calculate D2E/DX2 analytically ! ! D46 D(1,10,15,17) 179.4448 calculate D2E/DX2 analytically ! ! D47 D(1,10,15,19) -0.606 calculate D2E/DX2 analytically ! ! D48 D(9,10,15,17) -0.0544 calculate D2E/DX2 analytically ! ! D49 D(9,10,15,19) 179.8947 calculate D2E/DX2 analytically ! ! D50 D(1,11,13,2) -3.9249 calculate D2E/DX2 analytically ! ! D51 D(1,11,13,12) 106.9741 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 -0.756503 0.286381 0.056563 2 6 0 -1.472266 2.828251 0.110101 3 6 0 -0.009384 1.194541 -0.887216 4 1 0 0.739585 0.771815 -1.540366 5 6 0 -0.380795 2.484807 -0.850414 6 1 0 0.021585 3.269649 -1.480286 7 1 0 -1.742888 3.899175 0.100975 8 1 0 -0.470211 -0.782611 0.001669 9 6 0 -1.175005 2.292551 1.486605 10 6 0 -0.688726 0.889216 1.461181 11 8 0 -2.155998 0.275355 -0.309401 12 8 0 -3.184590 2.123876 -1.839378 13 16 0 -2.930285 1.779246 -0.447595 14 6 0 -1.353036 3.018522 2.593788 15 6 0 -0.232022 0.206459 2.510860 16 1 0 -1.154723 2.645575 3.588560 17 1 0 -0.167799 0.616679 3.509561 18 1 0 -1.702842 4.040073 2.590328 19 1 0 0.112378 -0.816925 2.451649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641267 0.000000 3 C 1.507866 2.409082 0.000000 4 H 2.241452 3.441694 1.079934 0.000000 5 C 2.407663 1.493939 1.343163 2.160006 0.000000 6 H 3.444883 2.226153 2.158417 2.599675 1.083801 7 H 3.745292 1.104625 3.361042 4.317065 2.181943 8 H 1.108025 3.748893 2.216214 2.501543 3.377878 9 C 2.498976 1.506686 2.863446 3.891125 2.475761 10 C 1.530018 2.489821 2.463675 3.326130 2.825634 11 O 1.446596 2.675958 2.405561 3.185302 2.885433 12 O 3.587003 2.688618 3.442704 4.161325 2.994927 13 S 2.684800 1.880759 3.011114 3.959421 2.675814 14 C 3.775971 2.493817 4.153275 5.149562 3.618375 15 C 2.510984 3.765056 3.545814 4.204294 4.063394 16 H 4.266072 3.497696 4.842506 5.779729 4.508803 17 H 3.518360 4.260166 4.437416 5.133145 4.748121 18 H 4.626632 2.770054 4.801891 5.805996 4.000671 19 H 2.776449 4.613161 3.899851 4.342081 4.695559 6 7 8 9 10 6 H 0.000000 7 H 2.451541 0.000000 8 H 4.342679 4.852699 0.000000 9 C 3.344995 2.196294 3.486888 0.000000 10 C 3.850095 3.467171 2.230006 1.485416 0.000000 11 O 3.883122 3.670306 2.014431 2.873511 2.380057 12 O 3.423638 2.999194 4.382348 3.889608 4.318265 13 S 3.464287 2.490972 3.580072 2.661883 3.075738 14 C 4.307056 2.672388 4.684770 1.335883 2.501609 15 C 5.037529 4.661161 2.707588 2.508006 1.332878 16 H 5.240836 3.752426 5.008672 2.131490 2.797801 17 H 5.654440 4.987399 3.788768 2.813425 2.131080 18 H 4.487438 2.493659 5.610598 2.133225 3.497328 19 H 5.671723 5.586527 2.518529 3.501071 2.129251 11 12 13 14 15 11 O 0.000000 12 O 2.610721 0.000000 13 S 1.697147 1.456194 0.000000 14 C 4.074092 4.879339 3.643286 0.000000 15 C 3.414719 5.596314 4.301947 3.028407 0.000000 16 H 4.670610 5.818509 4.493739 1.080734 2.821720 17 H 4.319017 6.323276 4.964069 2.830596 1.081576 18 H 4.773561 5.048731 3.980820 1.079789 4.106851 19 H 3.736576 6.158833 4.939992 4.108320 1.081402 16 17 18 19 16 H 0.000000 17 H 2.257583 0.000000 18 H 1.800424 3.862768 0.000000 19 H 3.858370 1.803579 5.186973 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 0.401615 1.457335 -0.055927 2 6 0 -0.334483 -0.959683 0.713793 3 6 0 -0.171524 1.362080 1.335510 4 1 0 -0.277314 2.262157 1.922817 5 6 0 -0.541092 0.128262 1.716559 6 1 0 -1.001713 -0.121611 2.665252 7 1 0 -0.655853 -1.953525 1.073233 8 1 0 0.676317 2.480851 -0.379460 9 6 0 1.070598 -0.939787 0.170235 10 6 0 1.526454 0.428357 -0.185913 11 8 0 -0.612663 1.067400 -1.010824 12 8 0 -2.733851 -0.269903 -0.284156 13 16 0 -1.369092 -0.431912 -0.765496 14 6 0 1.799012 -2.049691 0.021547 15 6 0 2.759316 0.761339 -0.567667 16 1 0 2.803759 -2.053548 -0.376519 17 1 0 3.570222 0.051281 -0.657430 18 1 0 1.450665 -3.035355 0.291850 19 1 0 3.052127 1.771103 -0.820786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652643 0.9800696 0.8638651 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 351.2276605966 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\PRODUCT_OP_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=1902581. 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) = -0.340880206535E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.99D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.29D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.29 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 -- -1.17488 -1.11400 -1.04101 -1.01046 -0.99284 Alpha occ. eigenvalues -- -0.90434 -0.86733 -0.80174 -0.78429 -0.71286 Alpha occ. eigenvalues -- -0.64621 -0.64047 -0.61299 -0.60073 -0.56067 Alpha occ. eigenvalues -- -0.54965 -0.53121 -0.52523 -0.50994 -0.48441 Alpha occ. eigenvalues -- -0.47773 -0.47415 -0.45597 -0.43656 -0.41083 Alpha occ. eigenvalues -- -0.40023 -0.38629 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01386 0.03072 0.04615 Alpha virt. eigenvalues -- 0.05558 0.11178 0.11457 0.12666 0.13097 Alpha virt. eigenvalues -- 0.13533 0.14638 0.18446 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20496 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21766 0.22627 Alpha virt. eigenvalues -- 0.22678 0.23119 0.26576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.838392 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422903 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.269235 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.830684 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.062033 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845602 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.818495 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850707 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.909731 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.047414 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572733 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659547 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.812458 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384552 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.320869 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834856 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.840574 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838203 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.841012 Mulliken charges: 1 1 C 0.161608 2 C -0.422903 3 C -0.269235 4 H 0.169316 5 C -0.062033 6 H 0.154398 7 H 0.181505 8 H 0.149293 9 C 0.090269 10 C -0.047414 11 O -0.572733 12 O -0.659547 13 S 1.187542 14 C -0.384552 15 C -0.320869 16 H 0.165144 17 H 0.159426 18 H 0.161797 19 H 0.158988 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310901 2 C -0.241398 3 C -0.099919 5 C 0.092365 9 C 0.090269 10 C -0.047414 11 O -0.572733 12 O -0.659547 13 S 1.187542 14 C -0.057611 15 C -0.002455 APT charges: 1 1 C 0.368143 2 C -0.587529 3 C -0.387587 4 H 0.204245 5 C 0.005090 6 H 0.172490 7 H 0.174054 8 H 0.105460 9 C 0.227660 10 C -0.057749 11 O -0.777635 12 O -0.775052 13 S 1.476428 14 C -0.514738 15 C -0.411305 16 H 0.186288 17 H 0.174699 18 H 0.210516 19 H 0.206534 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.473603 2 C -0.413475 3 C -0.183342 5 C 0.177580 9 C 0.227660 10 C -0.057749 11 O -0.777635 12 O -0.775052 13 S 1.476428 14 C -0.117933 15 C -0.030072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6552 Y= -1.1164 Z= 0.5430 Tot= 3.8603 N-N= 3.512276605966D+02 E-N=-6.304250825001D+02 KE=-3.450294819267D+01 Exact polarizability: 118.135 7.047 107.579 -5.892 -8.027 57.157 Approx polarizability: 88.052 8.786 85.155 -7.798 -8.359 44.201 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.5983 -0.3851 -0.1655 0.1502 0.7505 1.8229 Low frequencies --- 61.5014 114.6735 173.0621 Diagonal vibrational polarizability: 21.1107758 26.0516149 22.2990587 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 -- 61.5012 114.6735 173.0621 Red. masses -- 3.9450 6.6749 5.4291 Frc consts -- 0.0088 0.0517 0.0958 IR Inten -- 0.3085 3.4206 5.5207 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.09 -0.03 -0.06 -0.05 -0.03 -0.01 0.10 2 6 -0.02 -0.02 -0.03 0.02 -0.11 -0.15 0.02 -0.03 0.13 3 6 0.02 -0.06 0.09 -0.09 -0.13 -0.07 -0.20 0.00 0.03 4 1 0.04 -0.09 0.14 -0.15 -0.15 -0.05 -0.35 0.03 -0.03 5 6 -0.03 -0.07 0.02 -0.03 -0.16 -0.10 -0.13 -0.01 0.06 6 1 -0.04 -0.11 0.00 -0.03 -0.21 -0.12 -0.20 0.01 0.03 7 1 -0.06 -0.03 -0.10 0.04 -0.14 -0.22 0.06 -0.03 0.14 8 1 0.03 0.02 0.16 -0.07 -0.03 0.00 -0.06 0.01 0.12 9 6 0.01 -0.01 0.05 0.07 -0.02 -0.03 0.01 0.02 0.09 10 6 -0.03 -0.02 -0.04 0.02 0.00 -0.01 -0.01 0.03 0.10 11 8 -0.02 0.10 0.09 0.06 -0.10 -0.13 0.15 -0.12 -0.05 12 8 0.00 -0.02 -0.10 0.01 0.31 0.26 0.10 0.25 -0.05 13 16 0.03 0.05 -0.04 -0.11 0.03 -0.02 0.10 -0.08 0.04 14 6 0.09 0.01 0.26 0.22 0.05 0.19 -0.06 0.01 -0.18 15 6 -0.10 -0.06 -0.30 0.02 0.08 0.06 -0.10 0.02 -0.21 16 1 0.13 0.02 0.36 0.28 0.13 0.36 -0.11 0.03 -0.30 17 1 -0.13 -0.08 -0.45 0.06 0.12 0.08 -0.12 0.03 -0.37 18 1 0.11 0.03 0.34 0.28 0.03 0.22 -0.06 -0.02 -0.28 19 1 -0.13 -0.07 -0.38 -0.03 0.10 0.09 -0.17 0.02 -0.30 4 5 6 A A A Frequencies -- 217.0452 288.5426 300.4290 Red. masses -- 6.8188 8.0275 3.0557 Frc consts -- 0.1893 0.3938 0.1625 IR Inten -- 19.7613 10.6858 2.0249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 -0.06 0.14 -0.01 0.09 -0.01 0.01 -0.03 2 6 0.00 -0.02 0.05 -0.03 0.04 -0.03 0.03 -0.03 0.04 3 6 0.18 -0.04 0.05 0.07 0.00 0.06 -0.08 0.02 -0.05 4 1 0.36 -0.04 0.10 0.13 -0.01 0.10 -0.20 0.04 -0.10 5 6 0.23 -0.03 0.11 -0.08 0.02 -0.02 -0.06 0.02 -0.03 6 1 0.47 -0.04 0.23 -0.22 0.03 -0.09 -0.15 0.06 -0.07 7 1 0.05 -0.02 0.10 0.08 0.01 -0.03 0.05 -0.03 0.06 8 1 -0.13 -0.03 -0.10 0.01 0.00 0.02 0.04 0.00 -0.03 9 6 -0.01 -0.01 -0.04 0.02 0.11 0.03 0.00 -0.02 0.01 10 6 -0.04 0.00 -0.07 0.18 0.08 0.10 -0.04 -0.01 -0.02 11 8 -0.13 -0.05 0.05 0.23 -0.23 0.03 -0.12 0.09 0.07 12 8 -0.11 0.29 -0.34 -0.29 -0.11 -0.15 0.01 0.05 -0.02 13 16 -0.03 -0.13 0.05 -0.20 0.03 0.06 0.02 -0.01 0.03 14 6 0.06 0.03 0.05 0.12 0.19 -0.07 0.19 0.11 -0.08 15 6 -0.03 0.10 0.08 0.16 -0.06 -0.11 0.04 -0.25 0.04 16 1 0.06 0.07 0.04 0.16 0.35 0.01 0.16 0.34 -0.16 17 1 0.04 0.17 0.15 0.06 -0.16 -0.22 -0.09 -0.42 0.16 18 1 0.13 0.03 0.12 0.20 0.11 -0.26 0.41 0.03 -0.10 19 1 -0.09 0.13 0.13 0.24 -0.10 -0.16 0.27 -0.33 -0.01 7 8 9 A A A Frequencies -- 349.0759 362.2985 394.3422 Red. masses -- 3.9278 4.6326 2.7052 Frc consts -- 0.2820 0.3583 0.2479 IR Inten -- 8.4486 12.1805 5.3285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 0.00 -0.05 0.07 0.03 0.03 -0.05 -0.02 2 6 -0.04 0.00 0.05 -0.11 0.04 -0.08 -0.08 -0.01 0.04 3 6 -0.06 -0.02 0.02 0.17 -0.02 0.13 0.16 0.03 0.03 4 1 -0.05 -0.02 0.03 0.51 -0.10 0.30 0.42 0.02 0.08 5 6 0.23 -0.06 0.16 -0.05 0.00 0.00 -0.07 0.08 -0.02 6 1 0.63 -0.12 0.34 -0.04 -0.04 -0.01 -0.18 0.16 -0.06 7 1 -0.14 0.01 -0.04 -0.05 0.03 -0.05 -0.18 0.04 0.08 8 1 -0.09 0.05 0.06 -0.20 0.10 0.00 0.09 -0.08 -0.08 9 6 -0.07 0.00 0.03 -0.11 0.16 -0.03 -0.06 -0.11 0.10 10 6 -0.11 0.02 0.05 -0.02 0.13 -0.01 -0.06 -0.12 0.06 11 8 0.12 -0.04 -0.20 0.00 -0.07 0.02 0.02 -0.01 -0.01 12 8 0.00 -0.08 0.00 0.12 0.04 0.12 0.03 0.00 0.04 13 16 0.01 0.09 -0.03 0.02 -0.14 -0.11 0.00 0.02 -0.05 14 6 0.04 0.08 -0.02 -0.11 0.16 0.02 0.12 0.03 -0.07 15 6 -0.09 -0.12 0.03 0.05 -0.11 0.00 -0.13 0.07 0.02 16 1 0.04 0.22 -0.03 -0.08 0.15 0.10 0.11 0.33 -0.13 17 1 -0.18 -0.23 0.05 -0.12 -0.32 0.04 0.03 0.26 0.04 18 1 0.16 0.03 -0.05 -0.14 0.17 0.01 0.37 -0.09 -0.20 19 1 0.03 -0.17 -0.01 0.29 -0.19 -0.01 -0.37 0.13 -0.05 10 11 12 A A A Frequencies -- 445.7058 470.3275 529.7746 Red. masses -- 3.3112 3.8555 3.1583 Frc consts -- 0.3876 0.5025 0.5223 IR Inten -- 15.1379 4.3252 20.8795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.02 0.02 0.04 0.14 0.00 -0.14 0.04 2 6 0.04 0.03 -0.06 0.03 0.08 -0.09 0.05 0.09 0.12 3 6 -0.02 0.04 -0.02 -0.09 0.22 0.07 -0.05 -0.02 0.05 4 1 -0.06 0.05 -0.04 -0.32 0.22 0.01 -0.16 0.07 -0.12 5 6 0.11 0.01 -0.01 0.12 0.12 -0.05 -0.03 0.01 0.18 6 1 0.28 -0.06 0.05 0.21 0.01 -0.03 -0.05 0.03 0.17 7 1 -0.02 0.03 -0.09 -0.01 0.14 0.06 0.01 0.08 0.05 8 1 -0.03 -0.04 -0.11 0.05 -0.01 -0.01 -0.05 -0.12 0.04 9 6 0.14 0.01 0.21 -0.01 -0.11 -0.17 0.03 0.02 0.05 10 6 0.08 0.03 0.21 -0.05 -0.04 0.05 0.07 -0.04 -0.13 11 8 -0.12 0.03 0.04 0.05 -0.08 0.13 -0.06 -0.05 0.03 12 8 -0.02 0.03 0.02 0.01 0.02 0.03 0.01 0.02 0.03 13 16 -0.06 -0.02 -0.10 -0.04 -0.06 -0.08 -0.05 0.03 -0.14 14 6 0.00 -0.05 -0.04 0.08 -0.08 0.01 0.01 0.02 -0.01 15 6 0.02 -0.03 -0.04 -0.07 -0.02 0.02 0.10 0.02 -0.01 16 1 0.08 -0.09 0.19 0.13 -0.04 0.13 -0.21 -0.04 -0.58 17 1 0.06 -0.01 0.22 -0.18 -0.08 -0.47 0.15 0.06 0.02 18 1 -0.24 -0.09 -0.48 0.13 -0.08 0.06 0.23 0.08 0.51 19 1 -0.08 -0.12 -0.53 0.02 0.06 0.47 0.09 0.04 0.06 13 14 15 A A A Frequencies -- 560.0082 609.5616 615.3484 Red. masses -- 2.6962 2.2166 1.6007 Frc consts -- 0.4982 0.4853 0.3571 IR Inten -- 8.0559 10.6423 7.2947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.07 0.03 -0.07 -0.09 0.00 -0.03 -0.04 0.03 2 6 0.15 0.02 -0.01 0.03 0.12 0.01 0.01 0.06 -0.01 3 6 0.07 0.03 0.10 0.00 -0.02 0.07 -0.03 0.03 0.06 4 1 0.32 -0.04 0.26 0.22 0.02 0.06 -0.06 0.05 0.01 5 6 -0.06 0.02 -0.07 -0.09 0.03 0.12 -0.02 0.02 0.05 6 1 -0.27 -0.02 -0.17 -0.12 -0.02 0.08 -0.09 -0.02 0.00 7 1 0.17 0.01 -0.02 0.05 0.10 0.01 0.02 0.06 0.00 8 1 -0.19 0.08 0.00 0.00 -0.07 0.11 -0.07 -0.03 0.02 9 6 0.16 -0.02 0.03 0.05 -0.02 -0.03 -0.01 -0.02 -0.10 10 6 -0.10 0.06 0.01 0.04 -0.02 -0.01 -0.03 -0.02 -0.10 11 8 0.00 -0.06 -0.08 -0.03 0.10 -0.14 0.00 -0.09 0.03 12 8 -0.03 0.00 -0.03 -0.02 0.00 0.00 0.02 0.00 -0.01 13 16 -0.01 0.04 0.01 -0.01 -0.03 0.01 0.02 0.04 0.00 14 6 0.05 -0.11 -0.01 0.05 -0.04 -0.01 0.02 -0.01 0.00 15 6 -0.08 -0.05 0.03 0.04 -0.01 -0.01 0.00 -0.01 0.01 16 1 -0.10 -0.37 -0.36 0.23 0.00 0.44 0.17 0.03 0.39 17 1 -0.18 -0.19 0.17 -0.05 -0.07 -0.40 0.15 0.08 0.60 18 1 0.00 -0.01 0.34 -0.14 -0.09 -0.45 -0.11 -0.05 -0.29 19 1 0.08 -0.13 -0.07 0.15 0.06 0.38 -0.11 -0.10 -0.48 16 17 18 A A A Frequencies -- 629.4388 699.5850 752.8039 Red. masses -- 2.6850 3.4266 4.6439 Frc consts -- 0.6268 0.9881 1.5506 IR Inten -- 58.4221 41.9037 4.2653 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.04 0.08 0.11 0.03 -0.02 -0.03 -0.02 2 6 -0.04 0.06 -0.08 0.13 -0.15 0.23 0.06 -0.07 0.15 3 6 -0.04 0.03 0.06 0.06 -0.02 -0.02 0.05 -0.03 -0.02 4 1 -0.02 0.02 0.07 -0.27 -0.02 -0.08 0.09 0.00 -0.06 5 6 0.00 0.02 0.02 0.04 -0.02 0.01 0.00 0.00 0.05 6 1 0.11 -0.09 0.04 -0.31 0.21 -0.08 -0.31 0.19 -0.05 7 1 -0.02 0.06 -0.02 0.25 -0.12 0.34 0.19 -0.05 0.26 8 1 0.20 0.04 0.24 0.09 0.14 0.12 -0.05 -0.05 -0.11 9 6 0.00 -0.02 -0.04 0.01 0.02 0.02 -0.12 -0.04 -0.34 10 6 0.01 -0.03 -0.01 -0.09 0.03 -0.12 0.11 0.07 0.35 11 8 0.12 0.20 -0.08 0.09 0.09 0.00 -0.08 0.03 -0.07 12 8 -0.05 -0.01 0.02 -0.04 0.01 0.02 0.01 0.00 0.00 13 16 -0.04 -0.12 0.02 -0.08 -0.04 -0.10 -0.01 0.02 -0.03 14 6 0.02 -0.02 0.00 -0.01 0.00 0.01 0.02 0.00 0.03 15 6 0.01 0.00 0.00 -0.05 0.01 0.02 0.02 0.00 -0.03 16 1 -0.10 -0.02 -0.32 0.12 -0.04 0.37 0.03 -0.07 0.06 17 1 0.17 0.13 0.46 -0.08 -0.04 0.14 0.02 0.00 -0.01 18 1 0.19 0.02 0.32 -0.24 -0.02 -0.33 0.10 0.07 0.41 19 1 -0.17 -0.06 -0.47 0.03 -0.01 0.05 -0.09 -0.07 -0.45 19 20 21 A A A Frequencies -- 819.6544 841.1299 860.3213 Red. masses -- 2.2663 3.9863 1.9102 Frc consts -- 0.8971 1.6617 0.8330 IR Inten -- 11.3572 4.8913 7.3792 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 -0.02 -0.08 -0.13 0.11 0.01 -0.13 0.01 2 6 0.06 0.13 -0.10 0.04 -0.13 0.01 0.09 -0.03 0.02 3 6 0.11 -0.07 -0.01 0.03 0.16 0.20 -0.08 0.03 -0.03 4 1 -0.51 0.09 -0.37 -0.43 0.12 0.16 0.51 -0.01 0.13 5 6 0.06 -0.03 0.07 0.15 0.00 -0.19 -0.04 0.02 -0.06 6 1 -0.48 -0.01 -0.20 -0.31 -0.09 -0.41 0.39 -0.10 0.11 7 1 0.07 0.07 -0.23 0.04 -0.11 0.09 0.34 -0.06 0.12 8 1 0.14 -0.10 -0.04 -0.03 -0.15 0.08 0.22 -0.17 0.02 9 6 0.02 0.08 0.00 -0.07 0.04 0.06 0.02 0.10 -0.03 10 6 -0.07 -0.04 0.06 0.06 -0.07 -0.04 -0.03 -0.08 0.01 11 8 0.00 0.00 0.00 -0.08 0.01 -0.15 0.03 0.02 0.03 12 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 13 16 0.00 -0.01 0.01 0.01 0.02 0.02 -0.01 0.01 -0.01 14 6 -0.02 0.08 0.00 -0.09 0.08 0.03 -0.01 0.11 -0.01 15 6 -0.13 -0.04 0.04 0.09 -0.03 -0.02 -0.06 -0.06 0.03 16 1 -0.04 -0.05 -0.02 -0.10 0.27 -0.03 -0.01 -0.15 0.05 17 1 -0.13 -0.03 -0.01 0.24 0.17 -0.07 0.05 0.08 -0.02 18 1 -0.16 0.15 0.08 0.03 0.03 -0.04 -0.30 0.22 0.07 19 1 -0.21 -0.01 0.07 -0.11 0.06 0.05 -0.27 0.02 0.07 22 23 24 A A A Frequencies -- 930.0863 947.7938 965.3836 Red. masses -- 1.7853 1.5819 1.5879 Frc consts -- 0.9099 0.8372 0.8719 IR Inten -- 7.6752 4.3722 1.9436 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 -0.03 0.00 -0.05 -0.01 0.03 0.02 0.01 2 6 0.07 0.07 0.00 0.11 0.06 -0.02 0.06 0.03 0.01 3 6 -0.04 -0.03 -0.02 -0.05 -0.01 -0.04 0.12 -0.03 0.05 4 1 0.10 -0.16 0.21 0.30 -0.04 0.06 -0.49 0.03 -0.16 5 6 0.01 -0.04 0.03 0.04 -0.02 -0.01 -0.14 0.01 -0.06 6 1 -0.16 -0.06 -0.06 -0.14 -0.09 -0.12 0.64 -0.18 0.26 7 1 0.12 0.03 -0.03 0.25 0.02 0.04 0.26 0.00 0.12 8 1 -0.13 0.16 -0.07 0.08 -0.06 0.02 -0.02 0.02 -0.01 9 6 -0.02 0.00 0.00 -0.04 0.00 0.01 -0.01 0.00 -0.01 10 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 11 8 -0.02 -0.02 0.00 0.02 0.01 0.03 -0.03 -0.01 -0.03 12 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 16 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 14 6 -0.04 -0.01 0.02 -0.12 -0.05 0.05 -0.04 -0.03 0.02 15 6 0.04 -0.13 0.01 -0.03 0.06 0.00 -0.01 -0.01 0.01 16 1 -0.03 0.19 0.00 -0.10 0.57 -0.03 -0.03 0.22 -0.01 17 1 0.42 0.40 -0.18 -0.20 -0.18 0.08 0.00 0.01 -0.01 18 1 0.13 -0.07 -0.05 0.42 -0.24 -0.13 0.17 -0.10 -0.06 19 1 -0.55 0.12 0.12 0.24 -0.06 -0.06 -0.04 0.00 -0.01 25 26 27 A A A Frequencies -- 1027.2492 1030.2727 1041.7563 Red. masses -- 3.5197 1.3597 1.3570 Frc consts -- 2.1883 0.8503 0.8677 IR Inten -- 104.8473 35.2459 108.4356 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.11 0.15 -0.01 0.00 0.00 -0.02 -0.01 0.01 2 6 0.02 0.07 0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.01 3 6 -0.07 0.00 -0.02 0.00 -0.01 0.00 0.01 -0.01 -0.01 4 1 0.13 -0.27 0.45 -0.01 0.00 -0.01 0.00 0.01 -0.04 5 6 0.00 -0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 6 1 0.09 -0.07 0.03 -0.02 0.00 -0.01 -0.01 0.04 -0.01 7 1 -0.17 0.07 -0.10 0.06 0.02 0.10 0.03 0.02 0.08 8 1 0.52 -0.07 -0.03 -0.02 0.00 0.00 -0.06 0.03 0.11 9 6 -0.03 -0.01 0.00 -0.02 -0.01 -0.05 0.00 0.00 -0.01 10 6 -0.01 -0.05 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.05 11 8 -0.18 -0.08 -0.15 0.00 0.00 0.00 0.01 0.00 0.01 12 8 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.03 0.01 0.06 0.02 0.15 0.02 0.00 0.04 15 6 -0.03 0.07 0.02 -0.01 -0.01 -0.05 0.04 0.02 0.15 16 1 -0.01 -0.11 -0.05 -0.24 -0.09 -0.61 -0.07 -0.03 -0.19 17 1 -0.20 -0.16 0.04 0.06 0.04 0.20 -0.15 -0.10 -0.63 18 1 -0.14 0.06 -0.06 -0.24 -0.08 -0.60 -0.07 -0.03 -0.19 19 1 0.18 -0.06 -0.15 0.05 0.04 0.20 -0.19 -0.10 -0.62 28 29 30 A A A Frequencies -- 1069.4110 1076.9305 1086.2903 Red. masses -- 1.7460 4.1362 1.6267 Frc consts -- 1.1765 2.8264 1.1310 IR Inten -- 36.3546 178.3884 55.9231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.14 0.00 0.04 -0.06 -0.01 0.01 -0.07 2 6 -0.03 0.08 0.00 -0.06 0.07 -0.02 -0.06 0.05 -0.02 3 6 0.03 -0.07 -0.13 -0.01 -0.03 0.03 -0.02 -0.03 0.03 4 1 0.03 -0.11 -0.05 -0.17 -0.18 0.22 -0.14 -0.15 0.19 5 6 0.05 0.00 -0.09 0.03 -0.04 -0.02 0.02 -0.03 -0.01 6 1 0.05 0.33 0.00 -0.09 -0.21 -0.11 -0.07 -0.27 -0.12 7 1 -0.04 0.21 0.37 0.23 0.21 0.65 0.27 0.21 0.75 8 1 -0.24 0.19 0.70 0.15 -0.02 -0.05 0.00 -0.06 -0.26 9 6 0.01 0.00 0.01 -0.03 -0.03 0.04 -0.01 -0.02 0.03 10 6 0.00 0.02 0.01 0.02 -0.03 0.00 0.01 -0.03 0.00 11 8 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 12 8 -0.01 0.00 0.00 0.33 -0.04 -0.11 -0.12 0.01 0.04 13 16 0.01 0.00 0.00 -0.17 0.02 0.05 0.07 0.01 -0.02 14 6 0.00 0.00 -0.02 0.04 0.01 -0.04 0.02 0.01 -0.02 15 6 0.00 -0.02 -0.02 0.00 0.03 -0.01 0.00 0.02 0.00 16 1 0.03 -0.01 0.05 0.05 -0.19 0.05 0.03 -0.10 0.04 17 1 0.07 0.05 0.10 -0.06 -0.05 0.02 -0.05 -0.05 -0.01 18 1 0.02 0.01 0.06 -0.10 0.08 0.10 -0.05 0.05 0.08 19 1 -0.05 0.03 0.10 0.13 -0.02 -0.01 0.09 -0.02 -0.02 31 32 33 A A A Frequencies -- 1115.3791 1146.5985 1192.4516 Red. masses -- 1.7671 1.1695 1.2258 Frc consts -- 1.2952 0.9059 1.0269 IR Inten -- 89.0990 1.9954 3.3102 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.04 -0.07 -0.01 0.03 -0.08 0.03 -0.05 2 6 -0.11 -0.10 -0.12 -0.06 0.02 -0.01 -0.01 -0.01 0.01 3 6 -0.01 0.03 0.01 0.02 -0.01 -0.02 0.02 -0.01 0.01 4 1 0.20 0.28 -0.32 -0.25 -0.29 0.39 -0.01 0.06 -0.09 5 6 0.01 0.03 0.11 0.01 -0.01 0.00 0.00 0.00 0.00 6 1 -0.11 0.08 0.05 0.01 0.63 0.17 -0.03 -0.12 -0.04 7 1 0.72 -0.24 0.21 0.27 -0.13 -0.13 -0.22 0.10 0.12 8 1 0.08 0.05 0.16 0.25 -0.17 -0.24 0.85 -0.11 0.36 9 6 0.04 0.02 0.02 0.05 0.03 -0.02 0.04 0.02 -0.02 10 6 -0.02 0.03 -0.01 0.00 -0.03 0.00 -0.01 0.04 0.01 11 8 -0.05 -0.03 -0.04 0.01 0.00 0.01 -0.01 -0.04 0.01 12 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 14 6 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.01 15 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 16 1 0.00 0.01 0.00 0.00 0.05 -0.01 0.00 0.05 -0.01 17 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 -0.04 18 1 0.13 -0.07 0.02 0.07 -0.04 -0.02 0.06 -0.04 -0.02 19 1 -0.07 0.02 0.03 0.02 -0.01 -0.01 -0.02 0.00 0.01 34 35 36 A A A Frequencies -- 1198.3060 1230.0052 1262.9040 Red. masses -- 1.9592 2.0922 1.8214 Frc consts -- 1.6576 1.8650 1.7116 IR Inten -- 21.0762 8.0998 42.6653 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.09 0.07 -0.14 0.10 0.21 -0.02 -0.03 0.04 2 6 -0.05 -0.02 0.01 0.04 0.03 -0.02 -0.13 0.11 0.16 3 6 -0.02 -0.02 0.01 0.04 -0.05 -0.07 0.02 0.01 -0.05 4 1 0.08 0.03 -0.06 0.22 0.27 -0.51 0.00 -0.02 -0.01 5 6 0.01 -0.03 -0.02 -0.01 -0.04 -0.01 0.04 -0.02 -0.07 6 1 0.01 0.03 0.01 0.00 -0.06 -0.02 -0.02 -0.53 -0.22 7 1 -0.41 0.23 0.34 0.01 0.05 0.06 0.41 -0.28 -0.42 8 1 -0.04 -0.22 -0.57 0.19 -0.23 -0.59 0.06 -0.06 -0.02 9 6 0.11 0.06 -0.04 -0.04 -0.03 0.03 0.00 0.01 0.00 10 6 -0.07 0.17 -0.02 0.02 -0.08 -0.02 -0.02 0.06 -0.01 11 8 0.00 0.03 -0.02 0.01 0.02 -0.02 0.01 0.01 0.01 12 8 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 16 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 14 6 -0.02 -0.05 0.01 0.01 0.02 -0.01 0.02 -0.02 -0.01 15 6 -0.01 -0.07 0.02 0.03 0.02 -0.01 0.01 -0.02 0.00 16 1 0.00 0.11 0.00 0.00 0.00 0.00 0.04 -0.29 0.04 17 1 0.10 0.11 -0.04 0.07 0.06 0.00 0.04 0.04 -0.01 18 1 0.21 -0.13 -0.06 -0.12 0.07 0.04 0.22 -0.12 -0.08 19 1 -0.30 0.06 0.05 0.20 -0.05 -0.06 -0.07 0.02 0.01 37 38 39 A A A Frequencies -- 1311.2220 1313.6119 1330.6829 Red. masses -- 2.1625 2.4542 1.2075 Frc consts -- 2.1906 2.4951 1.2597 IR Inten -- 14.3174 6.9849 18.6937 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.09 0.01 -0.08 0.04 0.02 -0.01 -0.01 2 6 0.03 0.10 0.03 0.10 -0.04 -0.09 -0.05 0.02 0.04 3 6 -0.07 -0.03 0.16 0.04 0.01 -0.09 -0.01 0.00 0.01 4 1 0.20 0.29 -0.35 -0.15 -0.25 0.31 0.01 0.02 -0.02 5 6 0.02 -0.14 -0.11 -0.02 0.09 0.07 0.01 -0.01 -0.02 6 1 0.07 0.63 0.14 0.00 -0.12 0.00 0.00 -0.04 -0.02 7 1 0.15 0.00 -0.06 0.12 -0.03 -0.03 0.07 -0.05 -0.06 8 1 0.10 0.00 0.00 0.12 -0.11 -0.05 -0.07 0.03 0.03 9 6 -0.09 -0.06 0.04 -0.15 -0.10 0.08 0.07 -0.01 -0.02 10 6 -0.03 0.07 0.00 -0.08 0.17 -0.01 -0.03 -0.01 0.01 11 8 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.01 -0.01 0.02 0.01 -0.01 0.02 -0.05 0.00 15 6 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.04 -0.01 0.01 16 1 0.02 -0.29 0.03 0.01 -0.26 0.03 0.01 0.57 -0.08 17 1 0.15 0.19 -0.09 0.39 0.48 -0.18 0.24 0.33 -0.12 18 1 0.09 -0.04 -0.04 -0.01 0.00 0.00 -0.46 0.17 0.16 19 1 0.15 -0.05 -0.03 0.35 -0.13 -0.07 0.39 -0.16 -0.08 40 41 42 A A A Frequencies -- 1350.1630 1734.3025 1790.8073 Red. masses -- 1.4351 8.5840 9.7862 Frc consts -- 1.5413 15.2122 18.4911 IR Inten -- 48.4749 12.5586 9.0990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.02 -0.04 0.00 -0.01 -0.01 0.01 2 6 0.01 0.03 0.00 0.01 0.05 -0.01 0.05 -0.02 -0.02 3 6 0.00 0.00 0.00 0.17 0.52 -0.21 0.00 0.01 0.00 4 1 0.00 -0.01 0.00 -0.05 0.22 0.22 0.00 0.01 0.01 5 6 0.00 0.00 -0.01 -0.15 -0.55 0.12 0.01 -0.02 0.00 6 1 0.01 0.04 0.01 -0.11 -0.02 0.30 0.00 0.02 0.00 7 1 0.16 -0.06 -0.07 -0.07 0.08 0.22 -0.10 0.04 0.05 8 1 0.15 -0.06 -0.04 -0.07 0.09 0.19 0.02 -0.03 0.01 9 6 -0.07 -0.09 0.04 0.00 -0.02 0.00 -0.37 0.53 0.08 10 6 0.01 0.11 -0.02 -0.01 0.01 0.00 0.23 0.00 -0.07 11 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 -0.04 -0.01 0.00 0.01 0.00 0.29 -0.43 -0.06 15 6 0.07 0.00 -0.02 0.01 0.00 0.00 -0.20 -0.04 0.06 16 1 0.02 0.37 -0.06 0.00 -0.01 0.00 0.26 0.01 -0.10 17 1 -0.22 -0.34 0.12 0.00 0.00 0.00 -0.08 0.08 0.01 18 1 -0.47 0.17 0.16 0.00 0.01 0.00 -0.10 -0.25 0.08 19 1 -0.51 0.21 0.10 0.00 0.00 0.00 0.01 -0.12 0.02 43 44 45 A A A Frequencies -- 1805.0029 2706.2703 2720.0110 Red. masses -- 9.9155 1.0677 1.0706 Frc consts -- 19.0336 4.6073 4.6666 IR Inten -- 0.7690 56.5120 41.5974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 -0.02 -0.07 0.02 0.00 0.00 0.00 2 6 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.06 0.02 3 6 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 4 1 0.00 0.02 0.01 0.00 -0.05 -0.03 0.00 0.02 0.01 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.05 -0.03 0.10 7 1 0.03 -0.05 -0.01 0.01 0.04 -0.02 0.28 0.85 -0.30 8 1 0.09 -0.02 -0.02 0.26 0.91 -0.27 -0.01 -0.05 0.01 9 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.60 0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.09 0.16 0.02 0.00 0.00 0.00 0.02 0.02 -0.01 15 6 -0.48 -0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.09 0.00 0.03 -0.01 0.00 0.00 -0.17 0.01 0.07 17 1 -0.21 0.19 0.03 0.05 -0.03 -0.01 0.03 -0.02 0.00 18 1 0.00 0.10 -0.01 0.00 0.00 0.00 -0.06 -0.21 0.05 19 1 -0.09 -0.26 0.07 -0.03 -0.08 0.02 -0.01 -0.02 0.01 46 47 48 A A A Frequencies -- 2723.8048 2729.0028 2756.4449 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7976 4.8032 IR Inten -- 85.9066 70.8931 107.5218 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 4 1 0.00 0.01 0.01 0.00 0.00 0.00 0.04 -0.34 -0.22 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.06 6 1 0.01 0.00 -0.01 -0.02 -0.01 0.04 -0.38 -0.22 0.79 7 1 -0.03 -0.09 0.03 0.08 0.25 -0.09 -0.03 -0.09 0.03 8 1 -0.02 -0.09 0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.01 -0.01 -0.06 -0.04 0.03 0.00 0.00 0.00 15 6 -0.03 0.08 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 16 1 -0.13 0.01 0.05 0.64 -0.05 -0.25 -0.02 0.00 0.01 17 1 0.56 -0.43 -0.07 0.11 -0.08 -0.01 0.00 0.00 0.00 18 1 -0.03 -0.11 0.03 0.17 0.59 -0.14 0.00 0.01 0.00 19 1 -0.22 -0.61 0.16 -0.05 -0.13 0.04 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 2773.3407 2781.3132 2789.7818 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8101 4.8372 IR Inten -- 153.5504 176.4362 145.0832 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 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 0.01 -0.06 -0.04 0.00 0.01 0.00 0.00 0.01 0.00 4 1 -0.08 0.76 0.49 0.01 -0.06 -0.04 0.01 -0.06 -0.04 5 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.16 -0.09 0.34 0.01 0.01 -0.02 0.02 0.01 -0.05 7 1 -0.02 -0.06 0.02 0.00 -0.01 0.00 0.01 0.04 -0.01 8 1 0.02 0.05 -0.02 -0.01 -0.03 0.01 -0.01 -0.02 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.02 0.03 0.00 0.03 -0.05 -0.01 15 6 0.01 0.00 0.00 0.05 0.02 -0.02 0.03 0.01 -0.01 16 1 -0.03 0.00 0.01 0.29 0.00 -0.12 -0.56 0.00 0.22 17 1 -0.06 0.05 0.01 -0.45 0.39 0.05 -0.25 0.21 0.03 18 1 0.01 0.03 -0.01 -0.11 -0.32 0.09 0.21 0.58 -0.16 19 1 -0.02 -0.07 0.02 -0.17 -0.59 0.15 -0.09 -0.31 0.08 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.756651841.441782089.14697 X 0.99940 -0.01033 -0.03310 Y 0.01008 0.99992 -0.00787 Z 0.03318 0.00753 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04704 0.04146 Rotational constants (GHZ): 1.66526 0.98007 0.86387 Zero-point vibrational energy 353085.0 (Joules/Mol) 84.38935 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.49 164.99 249.00 312.28 415.15 (Kelvin) 432.25 502.24 521.27 567.37 641.27 676.70 762.23 805.73 877.02 885.35 905.62 1006.55 1083.12 1179.30 1210.20 1237.81 1338.19 1363.66 1388.97 1477.98 1482.33 1498.85 1538.64 1549.46 1562.93 1604.78 1649.70 1715.67 1724.09 1769.70 1817.03 1886.55 1889.99 1914.55 1942.58 2495.27 2576.57 2596.99 3893.71 3913.48 3918.94 3926.42 3965.90 3990.21 4001.68 4013.87 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099696 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065608 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.983 95.396 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.319 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.188 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.984 Vibration 5 0.685 1.695 1.482 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.434 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138989D-45 -45.857019 -105.589688 Total V=0 0.100168D+17 16.000731 36.843045 Vib (Bot) 0.222122D-59 -59.653409 -137.357050 Vib (Bot) 1 0.335711D+01 0.525966 1.211080 Vib (Bot) 2 0.178423D+01 0.251451 0.578988 Vib (Bot) 3 0.116330D+01 0.065692 0.151261 Vib (Bot) 4 0.912470D+00 -0.039781 -0.091600 Vib (Bot) 5 0.663282D+00 -0.178302 -0.410556 Vib (Bot) 6 0.632865D+00 -0.198689 -0.457499 Vib (Bot) 7 0.528854D+00 -0.276664 -0.637043 Vib (Bot) 8 0.505135D+00 -0.296593 -0.682930 Vib (Bot) 9 0.453848D+00 -0.343090 -0.789993 Vib (Bot) 10 0.386092D+00 -0.413309 -0.951679 Vib (Bot) 11 0.358532D+00 -0.445471 -1.025736 Vib (Bot) 12 0.301945D+00 -0.520073 -1.197512 Vib (Bot) 13 0.277534D+00 -0.556684 -1.281813 Vib (Bot) 14 0.242551D+00 -0.615198 -1.416545 Vib (Bot) 15 0.238821D+00 -0.621928 -1.432041 Vib (V=0) 0.160081D+03 2.204341 5.075683 Vib (V=0) 1 0.389414D+01 0.590412 1.359473 Vib (V=0) 2 0.235297D+01 0.371616 0.855677 Vib (V=0) 3 0.176620D+01 0.247040 0.568831 Vib (V=0) 4 0.154048D+01 0.187657 0.432095 Vib (V=0) 5 0.133063D+01 0.124057 0.285651 Vib (V=0) 6 0.130655D+01 0.116125 0.267388 Vib (V=0) 7 0.122780D+01 0.089126 0.205220 Vib (V=0) 8 0.121075D+01 0.083053 0.191237 Vib (V=0) 9 0.117526D+01 0.070134 0.161491 Vib (V=0) 10 0.113172D+01 0.053738 0.123736 Vib (V=0) 11 0.111526D+01 0.047376 0.109088 Vib (V=0) 12 0.108410D+01 0.035069 0.080748 Vib (V=0) 13 0.107186D+01 0.030138 0.069396 Vib (V=0) 14 0.105573D+01 0.023551 0.054228 Vib (V=0) 15 0.105411D+01 0.022885 0.052695 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730930D+06 5.863876 13.502073 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001686 -0.000021958 0.000005977 2 6 0.000039770 0.000009270 -0.000020740 3 6 -0.000003465 -0.000011599 0.000017815 4 1 -0.000000342 0.000020775 -0.000004373 5 6 -0.000025184 0.000004524 0.000034703 6 1 0.000001981 -0.000014101 -0.000013748 7 1 -0.000001871 0.000009021 -0.000007080 8 1 -0.000009249 0.000005516 -0.000007331 9 6 0.000025395 -0.000037953 0.000028764 10 6 -0.000020553 0.000063615 -0.000005844 11 8 -0.000001994 0.000042751 0.000006770 12 8 -0.000012246 0.000037900 -0.000056229 13 16 0.000010985 -0.000100922 0.000042781 14 6 -0.000009957 0.000015372 -0.000028420 15 6 0.000000302 -0.000029228 -0.000003060 16 1 0.000002263 0.000003859 0.000011500 17 1 -0.000000483 0.000009449 -0.000003937 18 1 -0.000001086 0.000004218 0.000011158 19 1 0.000004049 -0.000010508 -0.000008706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100922 RMS 0.000024736 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064849 RMS 0.000013461 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 --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02934 Eigenvalues --- 0.03439 0.03847 0.04409 0.04494 0.04933 Eigenvalues --- 0.05571 0.05671 0.08165 0.08478 0.08556 Eigenvalues --- 0.08651 0.09525 0.09725 0.09956 0.10556 Eigenvalues --- 0.10639 0.10684 0.13683 0.14405 0.14870 Eigenvalues --- 0.15878 0.16369 0.19898 0.25075 0.25900 Eigenvalues --- 0.26171 0.26821 0.26905 0.27139 0.27829 Eigenvalues --- 0.28046 0.28223 0.30538 0.32658 0.34452 Eigenvalues --- 0.36092 0.43420 0.48674 0.64704 0.77176 Eigenvalues --- 0.78159 Angle between quadratic step and forces= 62.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042988 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84945 -0.00001 0.00000 -0.00009 -0.00009 2.84936 R2 2.09386 -0.00001 0.00000 -0.00004 -0.00004 2.09383 R3 2.89131 0.00000 0.00000 0.00004 0.00004 2.89135 R4 2.73367 -0.00001 0.00000 0.00006 0.00006 2.73373 R5 2.82314 -0.00003 0.00000 -0.00016 -0.00016 2.82298 R6 2.08744 0.00001 0.00000 0.00002 0.00002 2.08746 R7 2.84722 0.00002 0.00000 0.00006 0.00006 2.84728 R8 3.55412 0.00003 0.00000 0.00032 0.00032 3.55444 R9 2.04078 -0.00001 0.00000 -0.00001 -0.00001 2.04077 R10 2.53821 -0.00002 0.00000 0.00002 0.00002 2.53823 R11 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R12 2.80703 -0.00002 0.00000 -0.00011 -0.00011 2.80692 R13 2.52445 0.00001 0.00000 0.00000 0.00000 2.52445 R14 2.51877 0.00000 0.00000 0.00003 0.00003 2.51880 R15 3.20714 -0.00004 0.00000 -0.00043 -0.00043 3.20672 R16 2.75181 0.00006 0.00000 0.00014 0.00014 2.75194 R17 2.04229 0.00001 0.00000 0.00004 0.00004 2.04233 R18 2.04050 0.00000 0.00000 0.00001 0.00001 2.04051 R19 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R20 2.04355 0.00001 0.00000 0.00004 0.00004 2.04359 A1 2.00648 0.00000 0.00000 0.00006 0.00006 2.00654 A2 1.89163 -0.00001 0.00000 0.00002 0.00002 1.89165 A3 1.90244 0.00000 0.00000 -0.00009 -0.00009 1.90235 A4 1.99782 0.00001 0.00000 0.00012 0.00012 1.99794 A5 1.80296 0.00000 0.00000 -0.00009 -0.00009 1.80287 A6 1.85262 0.00001 0.00000 -0.00006 -0.00006 1.85256 A7 1.97856 0.00000 0.00000 0.00004 0.00004 1.97860 A8 1.94068 0.00000 0.00000 -0.00004 -0.00004 1.94064 A9 1.82090 -0.00001 0.00000 -0.00011 -0.00011 1.82079 A10 1.98295 0.00000 0.00000 0.00010 0.00010 1.98305 A11 1.92662 0.00000 0.00000 -0.00009 -0.00009 1.92654 A12 1.79830 0.00000 0.00000 0.00009 0.00009 1.79838 A13 2.07879 0.00002 0.00000 0.00023 0.00023 2.07902 A14 2.00910 0.00000 0.00000 -0.00001 -0.00001 2.00909 A15 2.19490 -0.00002 0.00000 -0.00022 -0.00022 2.19467 A16 2.02693 0.00001 0.00000 0.00006 0.00006 2.02699 A17 2.06966 0.00001 0.00000 0.00017 0.00017 2.06983 A18 2.18591 -0.00002 0.00000 -0.00023 -0.00023 2.18568 A19 1.96584 -0.00001 0.00000 -0.00006 -0.00006 1.96579 A20 2.13848 -0.00002 0.00000 -0.00013 -0.00013 2.13835 A21 2.17879 0.00003 0.00000 0.00019 0.00019 2.17898 A22 1.95352 0.00001 0.00000 0.00013 0.00013 1.95365 A23 2.13688 -0.00005 0.00000 -0.00033 -0.00033 2.13655 A24 2.19276 0.00004 0.00000 0.00020 0.00020 2.19296 A25 2.04342 0.00001 0.00000 0.00012 0.00012 2.04353 A26 1.68748 0.00000 0.00000 0.00001 0.00001 1.68749 A27 1.86167 -0.00002 0.00000 -0.00036 -0.00036 1.86131 A28 1.94681 0.00002 0.00000 0.00056 0.00056 1.94737 A29 2.15423 0.00000 0.00000 0.00003 0.00003 2.15426 A30 2.15873 0.00001 0.00000 0.00010 0.00010 2.15884 A31 1.97020 -0.00001 0.00000 -0.00013 -0.00013 1.97007 A32 2.15705 -0.00001 0.00000 -0.00009 -0.00009 2.15696 A33 2.15408 0.00000 0.00000 -0.00005 -0.00005 2.15403 A34 1.97206 0.00001 0.00000 0.00014 0.00014 1.97219 D1 -0.00323 0.00000 0.00000 -0.00012 -0.00012 -0.00335 D2 3.10980 -0.00001 0.00000 -0.00027 -0.00027 3.10953 D3 2.25700 0.00000 0.00000 0.00012 0.00012 2.25712 D4 -0.91316 0.00000 0.00000 -0.00003 -0.00003 -0.91319 D5 -2.01711 0.00000 0.00000 0.00002 0.00002 -2.01709 D6 1.09592 0.00000 0.00000 -0.00013 -0.00013 1.09579 D7 0.94751 0.00000 0.00000 -0.00039 -0.00039 0.94712 D8 -2.18643 0.00000 0.00000 -0.00047 -0.00047 -2.18690 D9 -3.07063 0.00000 0.00000 -0.00019 -0.00019 -3.07082 D10 0.07862 0.00000 0.00000 -0.00027 -0.00027 0.07835 D11 -1.09387 0.00000 0.00000 -0.00026 -0.00027 -1.09414 D12 2.05538 0.00000 0.00000 -0.00035 -0.00035 2.05503 D13 -0.92475 0.00000 0.00000 -0.00017 -0.00017 -0.92492 D14 -3.06607 0.00000 0.00000 -0.00015 -0.00015 -3.06622 D15 1.10938 0.00000 0.00000 -0.00022 -0.00022 1.10916 D16 -3.13906 0.00000 0.00000 0.00005 0.00005 -3.13901 D17 -0.03518 0.00000 0.00000 -0.00014 -0.00014 -0.03532 D18 0.88467 0.00000 0.00000 -0.00008 -0.00008 0.88459 D19 -2.29464 0.00000 0.00000 -0.00027 -0.00027 -2.29490 D20 -1.04234 0.00000 0.00000 -0.00010 -0.00010 -1.04244 D21 2.06155 0.00000 0.00000 -0.00029 -0.00029 2.06125 D22 -0.78869 0.00000 0.00000 -0.00034 -0.00034 -0.78904 D23 2.36508 0.00000 0.00000 -0.00040 -0.00040 2.36468 D24 -3.04582 0.00000 0.00000 -0.00045 -0.00045 -3.04627 D25 0.10795 0.00000 0.00000 -0.00050 -0.00050 0.10745 D26 1.15278 -0.00001 0.00000 -0.00044 -0.00044 1.15233 D27 -1.97663 -0.00001 0.00000 -0.00050 -0.00050 -1.97713 D28 1.00793 0.00000 0.00000 -0.00013 -0.00013 1.00780 D29 -0.99745 -0.00001 0.00000 -0.00064 -0.00064 -0.99809 D30 3.13919 0.00000 0.00000 -0.00020 -0.00020 3.13900 D31 1.13381 -0.00001 0.00000 -0.00070 -0.00070 1.13311 D32 -1.02084 0.00000 0.00000 -0.00008 -0.00008 -1.02091 D33 -3.02622 -0.00001 0.00000 -0.00058 -0.00058 -3.02680 D34 -0.00193 0.00001 0.00000 0.00026 0.00026 -0.00167 D35 -3.10297 0.00001 0.00000 0.00045 0.00045 -3.10252 D36 3.10891 0.00000 0.00000 0.00011 0.00011 3.10901 D37 0.00786 0.00000 0.00000 0.00030 0.00030 0.00817 D38 -0.10932 0.00000 0.00000 0.00053 0.00053 -0.10879 D39 3.02432 0.00000 0.00000 0.00061 0.00061 3.02493 D40 3.01976 0.00000 0.00000 0.00059 0.00059 3.02035 D41 -0.12979 0.00000 0.00000 0.00067 0.00067 -0.12912 D42 3.12974 0.00000 0.00000 0.00015 0.00015 3.12989 D43 -0.01963 0.00000 0.00000 0.00010 0.00010 -0.01953 D44 0.00185 0.00000 0.00000 0.00009 0.00009 0.00194 D45 3.13566 0.00000 0.00000 0.00004 0.00004 3.13570 D46 3.13190 0.00000 0.00000 -0.00003 -0.00003 3.13187 D47 -0.01058 0.00000 0.00000 0.00008 0.00008 -0.01050 D48 -0.00095 0.00000 0.00000 -0.00012 -0.00012 -0.00107 D49 3.13976 0.00000 0.00000 -0.00002 -0.00002 3.13974 D50 -0.06850 0.00000 0.00000 0.00023 0.00023 -0.06828 D51 1.86705 -0.00002 0.00000 -0.00002 -0.00002 1.86703 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001246 0.001800 YES RMS Displacement 0.000430 0.001200 YES Predicted change in Energy=-8.449012D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5079 -DE/DX = 0.0 ! ! R2 R(1,8) 1.108 -DE/DX = 0.0 ! ! R3 R(1,10) 1.53 -DE/DX = 0.0 ! ! R4 R(1,11) 1.4466 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4939 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1046 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5067 -DE/DX = 0.0 ! ! R8 R(2,13) 1.8808 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0799 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3432 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0838 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4854 -DE/DX = 0.0 ! ! R13 R(9,14) 1.3359 -DE/DX = 0.0 ! ! R14 R(10,15) 1.3329 -DE/DX = 0.0 ! ! R15 R(11,13) 1.6971 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4562 -DE/DX = 0.0001 ! ! R17 R(14,16) 1.0807 -DE/DX = 0.0 ! ! R18 R(14,18) 1.0798 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0816 -DE/DX = 0.0 ! ! R20 R(15,19) 1.0814 -DE/DX = 0.0 ! ! A1 A(3,1,8) 114.963 -DE/DX = 0.0 ! ! A2 A(3,1,10) 108.3822 -DE/DX = 0.0 ! ! A3 A(3,1,11) 109.0017 -DE/DX = 0.0 ! ! A4 A(8,1,10) 114.4665 -DE/DX = 0.0 ! ! A5 A(8,1,11) 103.3018 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.1473 -DE/DX = 0.0 ! ! A7 A(5,2,7) 113.363 -DE/DX = 0.0 ! ! A8 A(5,2,9) 111.1929 -DE/DX = 0.0 ! ! A9 A(5,2,13) 104.3301 -DE/DX = 0.0 ! ! A10 A(7,2,9) 113.6147 -DE/DX = 0.0 ! ! A11 A(7,2,13) 110.3875 -DE/DX = 0.0 ! ! A12 A(9,2,13) 103.0349 -DE/DX = 0.0 ! ! A13 A(1,3,4) 119.106 -DE/DX = 0.0 ! ! A14 A(1,3,5) 115.1129 -DE/DX = 0.0 ! ! A15 A(4,3,5) 125.7583 -DE/DX = 0.0 ! ! A16 A(2,5,3) 116.1344 -DE/DX = 0.0 ! ! A17 A(2,5,6) 118.5827 -DE/DX = 0.0 ! ! A18 A(3,5,6) 125.2435 -DE/DX = 0.0 ! ! A19 A(2,9,10) 112.6346 -DE/DX = 0.0 ! ! A20 A(2,9,14) 122.5258 -DE/DX = 0.0 ! ! A21 A(10,9,14) 124.8356 -DE/DX = 0.0 ! ! A22 A(1,10,9) 111.9282 -DE/DX = 0.0 ! ! A23 A(1,10,15) 122.4345 -DE/DX = 0.0 ! ! A24 A(9,10,15) 125.6357 -DE/DX = 0.0 ! ! A25 A(1,11,13) 117.0791 -DE/DX = 0.0 ! ! A26 A(2,13,11) 96.6854 -DE/DX = 0.0 ! ! A27 A(2,13,12) 106.6661 -DE/DX = 0.0 ! ! A28 A(11,13,12) 111.544 -DE/DX = 0.0 ! ! A29 A(9,14,16) 123.4281 -DE/DX = 0.0 ! ! A30 A(9,14,18) 123.6863 -DE/DX = 0.0 ! ! A31 A(16,14,18) 112.8842 -DE/DX = 0.0 ! ! A32 A(10,15,17) 123.59 -DE/DX = 0.0 ! ! A33 A(10,15,19) 123.4194 -DE/DX = 0.0 ! ! A34 A(17,15,19) 112.9905 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -0.1852 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 178.1783 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 129.3165 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -52.32 -DE/DX = 0.0 ! ! D5 D(11,1,3,4) -115.5717 -DE/DX = 0.0 ! ! D6 D(11,1,3,5) 62.7917 -DE/DX = 0.0 ! ! D7 D(3,1,10,9) 54.2881 -DE/DX = 0.0 ! ! D8 D(3,1,10,15) -125.2731 -DE/DX = 0.0 ! ! D9 D(8,1,10,9) -175.9343 -DE/DX = 0.0 ! ! D10 D(8,1,10,15) 4.5044 -DE/DX = 0.0 ! ! D11 D(11,1,10,9) -62.6744 -DE/DX = 0.0 ! ! D12 D(11,1,10,15) 117.7643 -DE/DX = 0.0 ! ! D13 D(3,1,11,13) -52.9842 -DE/DX = 0.0 ! ! D14 D(8,1,11,13) -175.673 -DE/DX = 0.0 ! ! D15 D(10,1,11,13) 63.5626 -DE/DX = 0.0 ! ! D16 D(7,2,5,3) -179.855 -DE/DX = 0.0 ! ! D17 D(7,2,5,6) -2.0157 -DE/DX = 0.0 ! ! D18 D(9,2,5,3) 50.6877 -DE/DX = 0.0 ! ! D19 D(9,2,5,6) -131.473 -DE/DX = 0.0 ! ! D20 D(13,2,5,3) -59.7215 -DE/DX = 0.0 ! ! D21 D(13,2,5,6) 118.1178 -DE/DX = 0.0 ! ! D22 D(5,2,9,10) -45.1888 -DE/DX = 0.0 ! ! D23 D(5,2,9,14) 135.5093 -DE/DX = 0.0 ! ! D24 D(7,2,9,10) -174.5129 -DE/DX = 0.0 ! ! D25 D(7,2,9,14) 6.1852 -DE/DX = 0.0 ! ! D26 D(13,2,9,10) 66.0494 -DE/DX = 0.0 ! ! D27 D(13,2,9,14) -113.2525 -DE/DX = 0.0 ! ! D28 D(5,2,13,11) 57.75 -DE/DX = 0.0 ! ! D29 D(5,2,13,12) -57.1497 -DE/DX = 0.0 ! ! D30 D(7,2,13,11) 179.8624 -DE/DX = 0.0 ! ! D31 D(7,2,13,12) 64.9626 -DE/DX = 0.0 ! ! D32 D(9,2,13,11) -58.4897 -DE/DX = 0.0 ! ! D33 D(9,2,13,12) -173.3894 -DE/DX = 0.0 ! ! D34 D(1,3,5,2) -0.1105 -DE/DX = 0.0 ! ! D35 D(1,3,5,6) -177.7873 -DE/DX = 0.0 ! ! D36 D(4,3,5,2) 178.1274 -DE/DX = 0.0 ! ! D37 D(4,3,5,6) 0.4506 -DE/DX = 0.0 ! ! D38 D(2,9,10,1) -6.2636 -DE/DX = 0.0 ! ! D39 D(2,9,10,15) 173.2808 -DE/DX = 0.0 ! ! D40 D(14,9,10,1) 173.0193 -DE/DX = 0.0 ! ! D41 D(14,9,10,15) -7.4363 -DE/DX = 0.0 ! ! D42 D(2,9,14,16) 179.3209 -DE/DX = 0.0 ! ! D43 D(2,9,14,18) -1.1249 -DE/DX = 0.0 ! ! D44 D(10,9,14,16) 0.1059 -DE/DX = 0.0 ! ! D45 D(10,9,14,18) 179.6601 -DE/DX = 0.0 ! ! D46 D(1,10,15,17) 179.4448 -DE/DX = 0.0 ! ! D47 D(1,10,15,19) -0.606 -DE/DX = 0.0 ! ! D48 D(9,10,15,17) -0.0544 -DE/DX = 0.0 ! ! D49 D(9,10,15,19) 179.8947 -DE/DX = 0.0 ! ! D50 D(1,11,13,2) -3.9249 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 18:12:54 2018.