Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6928. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2018 ****************************************** %nprocshared=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\EXO\PRODUCT_OP_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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. 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 O -3.52283 2.0411 1.36676 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(2,12) 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(9,13) 1.5796 estimate D2E/DX2 ! ! R14 R(10,14) 1.5796 estimate D2E/DX2 ! ! R15 R(11,12) 1.5229 estimate D2E/DX2 ! ! R16 R(12,19) 1.67 estimate D2E/DX2 ! ! R17 R(13,15) 1.07 estimate D2E/DX2 ! ! R18 R(13,17) 1.07 estimate D2E/DX2 ! ! R19 R(14,16) 1.07 estimate D2E/DX2 ! ! R20 R(14,18) 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(5,2,12) 109.0642 estimate D2E/DX2 ! ! A10 A(7,2,9) 109.8724 estimate D2E/DX2 ! ! A11 A(7,2,12) 109.8742 estimate D2E/DX2 ! ! A12 A(9,2,12) 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(2,9,13) 107.6015 estimate D2E/DX2 ! ! A21 A(10,9,13) 113.8443 estimate D2E/DX2 ! ! A22 A(1,10,9) 109.8743 estimate D2E/DX2 ! ! A23 A(1,10,14) 107.5982 estimate D2E/DX2 ! ! A24 A(9,10,14) 113.8429 estimate D2E/DX2 ! ! A25 A(1,11,12) 109.8743 estimate D2E/DX2 ! ! A26 A(2,12,11) 109.8736 estimate D2E/DX2 ! ! A27 A(2,12,19) 109.324 estimate D2E/DX2 ! ! A28 A(11,12,19) 109.324 estimate D2E/DX2 ! ! A29 A(9,13,15) 119.2554 estimate D2E/DX2 ! ! A30 A(9,13,17) 120.6197 estimate D2E/DX2 ! ! A31 A(15,13,17) 120.0 estimate D2E/DX2 ! ! A32 A(10,14,16) 121.753 estimate D2E/DX2 ! ! A33 A(10,14,18) 118.1501 estimate D2E/DX2 ! ! A34 A(16,14,18) 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(3,1,10,14) -176.0724 estimate D2E/DX2 ! ! D9 D(8,1,10,9) 179.9743 estimate D2E/DX2 ! ! D10 D(8,1,10,14) -55.5822 estimate D2E/DX2 ! ! D11 D(11,1,10,9) -59.5342 estimate D2E/DX2 ! ! D12 D(11,1,10,14) 64.9093 estimate D2E/DX2 ! ! D13 D(3,1,11,12) -59.542 estimate D2E/DX2 ! ! D14 D(8,1,11,12) 179.9686 estimate D2E/DX2 ! ! D15 D(10,1,11,12) 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(12,2,5,3) -59.5417 estimate D2E/DX2 ! ! D21 D(12,2,5,6) 179.2366 estimate D2E/DX2 ! ! D22 D(5,2,9,10) -59.5352 estimate D2E/DX2 ! ! D23 D(5,2,9,13) 176.0178 estimate D2E/DX2 ! ! D24 D(7,2,9,10) 179.973 estimate D2E/DX2 ! ! D25 D(7,2,9,13) 55.526 estimate D2E/DX2 ! ! D26 D(12,2,9,10) 59.4837 estimate D2E/DX2 ! ! D27 D(12,2,9,13) -64.9633 estimate D2E/DX2 ! ! D28 D(5,2,12,11) 59.4794 estimate D2E/DX2 ! ! D29 D(5,2,12,19) 179.4549 estimate D2E/DX2 ! ! D30 D(7,2,12,11) 179.9705 estimate D2E/DX2 ! ! D31 D(7,2,12,19) -60.054 estimate D2E/DX2 ! ! D32 D(9,2,12,11) -59.5413 estimate D2E/DX2 ! ! D33 D(9,2,12,19) 60.4342 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(2,9,10,14) -120.7019 estimate D2E/DX2 ! ! D40 D(13,9,10,1) 120.7962 estimate D2E/DX2 ! ! D41 D(13,9,10,14) 0.0496 estimate D2E/DX2 ! ! D42 D(2,9,13,15) -160.9863 estimate D2E/DX2 ! ! D43 D(2,9,13,17) 23.0759 estimate D2E/DX2 ! ! D44 D(10,9,13,15) 76.9986 estimate D2E/DX2 ! ! D45 D(10,9,13,17) -98.9392 estimate D2E/DX2 ! ! D46 D(1,10,14,16) 119.6487 estimate D2E/DX2 ! ! D47 D(1,10,14,18) -63.9326 estimate D2E/DX2 ! ! D48 D(9,10,14,16) -118.3388 estimate D2E/DX2 ! ! D49 D(9,10,14,18) 58.0799 estimate D2E/DX2 ! ! D50 D(1,11,12,2) 0.0524 estimate D2E/DX2 ! ! D51 D(1,11,12,19) -119.9231 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 16 0 -2.595660 1.789385 0.000781 13 6 0 -1.450331 2.882952 2.503551 14 6 0 -0.500488 0.248982 2.503553 15 1 0 -0.968699 3.077576 3.438993 16 1 0 0.211528 -0.155777 3.192105 17 1 0 -2.518612 2.870602 2.444190 18 1 0 -1.548197 0.138876 2.690858 19 8 0 -3.522831 2.041098 1.366758 --------------------------------------------------------------------- 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 S 2.495824 1.526231 2.915779 3.936056 2.486051 13 C 3.668111 2.506473 4.382603 4.869839 3.865643 14 C 2.506412 3.667294 3.865608 4.157789 4.382624 15 H 4.404694 3.482795 5.168564 5.492845 4.732089 16 H 3.321915 4.625054 4.614151 4.696057 5.239541 17 H 4.019991 2.680912 4.779966 5.454061 4.184718 18 H 2.877740 3.762254 4.314349 4.827800 4.701848 19 O 3.678508 2.608665 4.444769 5.372445 3.969075 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 S 3.462936 2.179300 3.473255 2.486061 2.915169 13 C 4.157942 2.696174 4.552172 1.579563 2.599871 14 C 4.871454 4.551230 2.696604 2.599851 1.579562 15 H 4.864154 3.615726 5.168350 2.300406 3.100799 16 H 5.600232 5.481957 3.260152 3.402874 2.327833 17 H 4.658501 2.717732 4.920946 2.315516 3.270412 18 H 5.346843 4.566488 3.136449 2.954776 2.287939 19 O 4.777912 2.826235 4.539071 2.993973 3.600121 11 12 13 14 15 11 O 0.000000 12 S 1.522948 0.000000 13 C 3.611281 2.961676 0.000000 14 C 2.961043 3.609218 2.800000 0.000000 15 H 4.523031 4.015936 1.070000 3.015827 0.000000 16 H 3.961590 4.674238 3.531255 1.070000 3.450865 17 H 3.533518 2.673053 1.070000 3.308963 1.853294 18 H 2.751175 3.325338 2.752202 1.070000 3.087310 19 O 2.606050 1.670000 2.509238 3.693039 3.448483 16 17 18 19 16 H 0.000000 17 H 4.143912 0.000000 18 H 1.853294 2.909446 0.000000 19 O 4.701445 1.690383 3.044810 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 -1.195669 0.829812 -0.707160 2 6 0 -0.195654 -0.876337 0.919464 3 6 0 -2.313195 0.121007 0.053185 4 1 0 -2.922756 0.876768 0.611092 5 6 0 -1.718461 -0.894267 1.020073 6 1 0 -2.026087 -0.656065 2.070126 7 1 0 0.242163 -1.623245 1.631591 8 1 0 -1.633451 1.576730 -1.419286 9 6 0 0.310041 0.522955 1.259504 10 6 0 -0.284208 1.537600 0.291651 11 8 0 -0.381812 -0.206325 -1.477514 12 16 0 0.213588 -1.220617 -0.510002 13 6 0 1.888868 0.476576 1.246272 14 6 0 0.796298 2.341169 -0.534061 15 1 0 2.438829 1.246430 1.746039 16 1 0 0.888536 3.404318 -0.455910 17 1 0 2.407327 -0.276768 0.690778 18 1 0 1.483359 1.787609 -1.139387 19 8 0 1.878881 -1.188299 -0.631058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4220418 1.2794741 1.0485751 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 357.9389955897 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. SCF Done: E(RPM6) = 0.416078161137 A.U. after 27 cycles NFock= 26 Conv=0.86D-08 -V/T= 1.0122 ********************************************************************** 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 -- -1.23963 -1.07114 -1.03408 -0.96732 -0.91604 Alpha occ. eigenvalues -- -0.87090 -0.84689 -0.79356 -0.79054 -0.69970 Alpha occ. eigenvalues -- -0.65940 -0.62017 -0.60766 -0.59228 -0.55553 Alpha occ. eigenvalues -- -0.54203 -0.53574 -0.51928 -0.51481 -0.48643 Alpha occ. eigenvalues -- -0.48001 -0.45825 -0.44586 -0.38322 -0.37523 Alpha occ. eigenvalues -- -0.36205 -0.36066 -0.31403 -0.28544 Alpha virt. eigenvalues -- -0.07293 -0.04586 -0.02809 0.00190 0.03224 Alpha virt. eigenvalues -- 0.05137 0.08893 0.09226 0.10778 0.11500 Alpha virt. eigenvalues -- 0.12420 0.13254 0.13797 0.14361 0.14850 Alpha virt. eigenvalues -- 0.16600 0.17918 0.18152 0.19073 0.19981 Alpha virt. eigenvalues -- 0.20437 0.21199 0.22083 0.22965 0.23492 Alpha virt. eigenvalues -- 0.24318 0.24969 0.25594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.923655 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.548045 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.204012 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.825010 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.099162 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826039 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 0.753119 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843756 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.989208 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.170704 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.518124 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.741917 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.268299 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.147759 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859745 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.855639 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.765042 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831716 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 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 S 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.829050 Mulliken charges: 1 1 C 0.076345 2 C -0.548045 3 C -0.204012 4 H 0.174990 5 C -0.099162 6 H 0.173961 7 H 0.246881 8 H 0.156244 9 C 0.010792 10 C -0.170704 11 O -0.518124 12 S 1.258083 13 C -0.268299 14 C -0.147759 15 H 0.140255 16 H 0.144361 17 H 0.234958 18 H 0.168284 19 O -0.829050 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.232588 2 C -0.301165 3 C -0.029022 5 C 0.074800 9 C 0.010792 10 C -0.170704 11 O -0.518124 12 S 1.258083 13 C 0.106914 14 C 0.164886 19 O -0.829050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5458 Y= 1.6700 Z= 2.4008 Tot= 3.8774 N-N= 3.579389955897D+02 E-N=-6.443967282625D+02 KE=-3.399335699988D+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 -0.001024216 -0.019106972 -0.020560960 2 6 0.138285499 0.113758336 -0.023399284 3 6 -0.018834019 0.132251575 0.058988084 4 1 -0.017240401 -0.014743652 -0.030002507 5 6 0.083733744 -0.106817449 0.048987726 6 1 -0.022913270 0.000818313 -0.029211207 7 1 0.003519051 0.014976013 0.000605802 8 1 -0.014459299 0.002549300 -0.000061669 9 6 -0.069880817 -0.026176205 0.122280678 10 6 -0.079322573 -0.013983738 0.080399350 11 8 0.073022599 -0.073738972 0.001963011 12 16 -0.282038593 -0.034620640 0.049520652 13 6 0.112641529 -0.017132918 -0.093186655 14 6 0.053772899 0.059910929 -0.070330568 15 1 0.000565248 -0.008747873 -0.001936682 16 1 0.000041151 0.011902414 0.001961913 17 1 -0.010486540 0.018972783 -0.001464248 18 1 -0.001699452 -0.020025143 -0.015586872 19 8 0.052317460 -0.020046100 -0.078966565 ------------------------------------------------------------------- Cartesian Forces: Max 0.282038593 RMS 0.066232954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.199529221 RMS 0.034277388 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 --- 0.00905 0.02186 0.02706 0.02965 0.03359 Eigenvalues --- 0.03725 0.05401 0.05717 0.06410 0.06951 Eigenvalues --- 0.07566 0.08499 0.08675 0.10074 0.11036 Eigenvalues --- 0.11992 0.12212 0.12881 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16388 0.17334 0.19335 Eigenvalues --- 0.21013 0.25283 0.25283 0.26531 0.26742 Eigenvalues --- 0.28194 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 0.39757 0.60505 Eigenvalues --- 0.65501 RFO step: Lambda=-2.24856842D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.06067128 RMS(Int)= 0.00160713 Iteration 2 RMS(Cart)= 0.00227012 RMS(Int)= 0.00028630 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00028629 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88417 -0.00928 0.00000 -0.01505 -0.01506 2.86911 R2 2.11840 -0.00731 0.00000 -0.00709 -0.00709 2.11131 R3 2.88414 0.00656 0.00000 0.00135 0.00117 2.88530 R4 2.88416 -0.01547 0.00000 -0.02068 -0.02066 2.86350 R5 2.88416 -0.00564 0.00000 -0.00601 -0.00599 2.87817 R6 2.11842 0.01289 0.00000 0.01250 0.01250 2.13092 R7 2.88415 0.02653 0.00000 0.02771 0.02772 2.91187 R8 2.88416 0.19953 0.00000 0.12346 0.12360 3.00775 R9 2.11616 -0.01679 0.00000 -0.01625 -0.01625 2.09991 R10 2.87795 -0.10389 0.00000 -0.11236 -0.11234 2.76561 R11 2.11614 -0.01660 0.00000 -0.01607 -0.01607 2.10008 R12 2.87796 -0.02615 0.00000 -0.03201 -0.03226 2.84569 R13 2.98494 -0.13591 0.00000 -0.14890 -0.14890 2.83604 R14 2.98494 -0.10931 0.00000 -0.11975 -0.11975 2.86519 R15 2.87795 0.06694 0.00000 0.04658 0.04682 2.92477 R16 3.15584 -0.09666 0.00000 -0.08127 -0.08127 3.07457 R17 2.02201 -0.00303 0.00000 -0.00266 -0.00266 2.01935 R18 2.02201 0.01033 0.00000 0.00905 0.00905 2.03106 R19 2.02201 -0.00321 0.00000 -0.00282 -0.00282 2.01919 R20 2.02201 0.00100 0.00000 0.00087 0.00087 2.02288 A1 1.91767 0.01298 0.00000 0.01112 0.01116 1.92883 A2 1.90352 -0.03203 0.00000 -0.02458 -0.02416 1.87937 A3 1.90352 0.00618 0.00000 -0.00142 -0.00148 1.90204 A4 1.91767 0.00964 0.00000 0.01441 0.01422 1.93189 A5 1.91765 -0.02509 0.00000 -0.02059 -0.02055 1.89710 A6 1.90361 0.02836 0.00000 0.02098 0.02093 1.92454 A7 1.91768 0.00750 0.00000 0.00170 0.00170 1.91938 A8 1.90358 -0.02233 0.00000 -0.02603 -0.02567 1.87792 A9 1.90353 -0.00900 0.00000 -0.01121 -0.01130 1.89223 A10 1.91763 0.00215 0.00000 0.00191 0.00129 1.91893 A11 1.91767 -0.00044 0.00000 0.00562 0.00553 1.92319 A12 1.90355 0.02198 0.00000 0.02788 0.02795 1.93150 A13 1.91064 0.01221 0.00000 0.02506 0.02469 1.93533 A14 1.91766 0.02768 0.00000 0.02355 0.02334 1.94100 A15 1.92430 -0.01313 0.00000 -0.00123 -0.00187 1.92243 A16 1.91767 0.01543 0.00000 0.01785 0.01769 1.93536 A17 1.91071 0.01198 0.00000 0.02775 0.02745 1.93817 A18 1.92436 -0.00508 0.00000 0.00170 0.00104 1.92539 A19 1.91766 -0.00851 0.00000 -0.00948 -0.00992 1.90774 A20 1.87800 0.02377 0.00000 0.03790 0.03743 1.91544 A21 1.98696 0.01475 0.00000 0.02553 0.02484 2.01180 A22 1.91767 0.01695 0.00000 0.01497 0.01491 1.93258 A23 1.87794 -0.00623 0.00000 0.00480 0.00409 1.88204 A24 1.98693 0.01680 0.00000 0.02554 0.02503 2.01197 A25 1.91767 0.02689 0.00000 0.02364 0.02385 1.94152 A26 1.91766 -0.07170 0.00000 -0.05634 -0.05589 1.86177 A27 1.90806 0.02191 0.00000 0.01753 0.01736 1.92542 A28 1.90806 0.01707 0.00000 0.00742 0.00760 1.91567 A29 2.08140 -0.00643 0.00000 -0.00856 -0.00863 2.07277 A30 2.10521 0.00791 0.00000 0.01093 0.01087 2.11608 A31 2.09440 -0.00091 0.00000 -0.00106 -0.00113 2.09327 A32 2.12499 -0.00331 0.00000 -0.00428 -0.00440 2.12059 A33 2.06211 -0.00004 0.00000 0.00016 0.00003 2.06214 A34 2.09440 0.00404 0.00000 0.00571 0.00559 2.09998 D1 -1.02655 0.01225 0.00000 0.02526 0.02547 -1.00108 D2 3.14104 0.00321 0.00000 -0.00408 -0.00438 3.13666 D3 1.07640 0.01209 0.00000 0.03447 0.03453 1.11093 D4 -1.03920 0.00305 0.00000 0.00513 0.00468 -1.03451 D5 -3.12947 0.03124 0.00000 0.04460 0.04482 -3.08465 D6 1.03812 0.02220 0.00000 0.01526 0.01497 1.05309 D7 1.03819 -0.01301 0.00000 -0.01568 -0.01551 1.02268 D8 -3.07304 0.01441 0.00000 0.02854 0.02851 -3.04454 D9 3.14114 -0.01111 0.00000 -0.00849 -0.00837 3.13278 D10 -0.97009 0.01631 0.00000 0.03573 0.03565 -0.93444 D11 -1.03907 -0.01833 0.00000 -0.01185 -0.01150 -1.05057 D12 1.13288 0.00909 0.00000 0.03237 0.03252 1.16540 D13 -1.03920 0.01756 0.00000 0.02029 0.02058 -1.01863 D14 3.14105 0.01318 0.00000 0.02016 0.02032 -3.12182 D15 1.03806 -0.00092 0.00000 0.00203 0.00267 1.04072 D16 3.14103 -0.00657 0.00000 -0.00833 -0.00808 3.13295 D17 1.02531 -0.01768 0.00000 -0.03941 -0.03963 0.98568 D18 1.03808 0.00010 0.00000 0.00450 0.00503 1.04311 D19 -1.07764 -0.01101 0.00000 -0.02658 -0.02652 -1.10416 D20 -1.03920 -0.00810 0.00000 -0.00737 -0.00730 -1.04649 D21 3.12827 -0.01921 0.00000 -0.03845 -0.03885 3.08942 D22 -1.03909 0.01125 0.00000 0.00700 0.00684 -1.03225 D23 3.07209 -0.01721 0.00000 -0.04344 -0.04332 3.02877 D24 3.14112 0.01463 0.00000 0.01996 0.01969 -3.12238 D25 0.96911 -0.01383 0.00000 -0.03049 -0.03047 0.93864 D26 1.03819 0.00015 0.00000 -0.00547 -0.00597 1.03222 D27 -1.13382 -0.02830 0.00000 -0.05592 -0.05613 -1.18995 D28 1.03811 -0.00605 0.00000 -0.00254 -0.00285 1.03526 D29 3.13208 -0.01549 0.00000 -0.01713 -0.01712 3.11496 D30 3.14108 -0.00271 0.00000 -0.00398 -0.00444 3.13663 D31 -1.04814 -0.01215 0.00000 -0.01857 -0.01872 -1.06686 D32 -1.03919 0.01335 0.00000 0.01917 0.01873 -1.02046 D33 1.05477 0.00391 0.00000 0.00459 0.00445 1.05923 D34 0.00090 0.00291 0.00000 -0.00296 -0.00306 -0.00215 D35 2.10841 0.02450 0.00000 0.04414 0.04406 2.15247 D36 -2.10647 -0.02170 0.00000 -0.04851 -0.04852 -2.15500 D37 0.00104 -0.00011 0.00000 -0.00141 -0.00141 -0.00037 D38 0.00078 -0.00330 0.00000 0.00443 0.00460 0.00538 D39 -2.10665 -0.01911 0.00000 -0.03014 -0.03017 -2.13682 D40 2.10829 0.03122 0.00000 0.06383 0.06372 2.17201 D41 0.00087 0.01541 0.00000 0.02927 0.02895 0.02982 D42 -2.80974 0.00091 0.00000 -0.00029 0.00032 -2.80942 D43 0.40275 -0.00828 0.00000 -0.02145 -0.02085 0.38191 D44 1.34388 -0.01496 0.00000 -0.03211 -0.03271 1.31117 D45 -1.72682 -0.02415 0.00000 -0.05326 -0.05387 -1.78069 D46 2.08826 -0.00440 0.00000 0.00258 0.00244 2.09071 D47 -1.11583 0.00847 0.00000 0.03221 0.03207 -1.08376 D48 -2.06540 0.02361 0.00000 0.04170 0.04183 -2.02357 D49 1.01369 0.03648 0.00000 0.07132 0.07146 1.08515 D50 0.00091 -0.00855 0.00000 -0.01428 -0.01406 -0.01314 D51 -2.09305 -0.00206 0.00000 -0.00584 -0.00611 -2.09916 Item Value Threshold Converged? Maximum Force 0.199529 0.000450 NO RMS Force 0.034277 0.000300 NO Maximum Displacement 0.225763 0.001800 NO RMS Displacement 0.060129 0.001200 NO Predicted change in Energy=-1.017210D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569326 0.358303 0.020084 2 6 0 -1.441470 2.760749 0.014994 3 6 0 -0.053172 1.123068 -1.185676 4 1 0 1.057684 1.116184 -1.213364 5 6 0 -0.549020 2.499994 -1.191345 6 1 0 0.300443 3.215894 -1.221592 7 1 0 -1.807189 3.827327 0.000177 8 1 0 -0.188201 -0.691891 0.010134 9 6 0 -0.598529 2.511616 1.280592 10 6 0 -0.095520 1.092258 1.272302 11 8 0 -2.083516 0.325983 -0.028074 12 16 0 -2.674633 1.756272 -0.045324 13 6 0 -1.382624 2.906277 2.497861 14 6 0 -0.489429 0.258756 2.476025 15 1 0 -0.857798 3.089054 3.410574 16 1 0 0.242335 -0.121165 3.155655 17 1 0 -2.455729 2.962253 2.475757 18 1 0 -1.530963 0.082492 2.649303 19 8 0 -3.639691 1.968227 1.247289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.555858 0.000000 3 C 1.518267 2.459874 0.000000 4 H 2.177828 3.234073 1.111223 0.000000 5 C 2.460653 1.523061 1.463497 2.120592 0.000000 6 H 3.234823 2.184162 2.122794 2.232099 1.111312 7 H 3.683318 1.127634 3.434508 4.126800 2.182780 8 H 1.117256 3.673068 2.177675 2.513625 3.429558 9 C 2.495294 1.540894 2.882353 3.303042 2.472460 10 C 1.526837 2.485210 2.458536 2.740253 2.873489 11 O 1.515301 2.518365 2.469349 3.449126 2.904170 12 S 2.528026 1.591635 2.928038 3.962855 2.526800 13 C 3.645957 2.487823 4.302990 4.788812 3.803972 14 C 2.459257 3.636348 3.787534 4.091495 4.298407 15 H 4.362985 3.460985 5.063402 5.379785 4.649730 16 H 3.274216 4.583053 4.525770 4.613475 5.137424 17 H 4.045912 2.669209 4.749839 5.418639 4.158949 18 H 2.813115 3.757746 4.239544 4.763382 4.643179 19 O 3.677640 2.641745 4.415511 5.370859 3.972652 6 7 8 9 10 6 H 0.000000 7 H 2.511709 0.000000 8 H 4.126343 4.800474 0.000000 9 C 2.750470 2.198049 3.470575 0.000000 10 C 3.299413 3.468244 2.187429 1.505877 0.000000 11 O 3.931835 3.512345 2.151684 2.948692 2.496053 12 S 3.516416 2.245840 3.489831 2.576588 2.971342 13 C 4.094253 2.695740 4.534561 1.500768 2.539547 14 C 4.800098 4.538835 2.659904 2.552713 1.516192 15 H 4.776460 3.616241 5.129025 2.222043 3.023321 16 H 5.504510 5.454189 3.225739 3.339828 2.265736 17 H 4.618572 2.701380 4.957191 2.254038 3.242803 18 H 5.306231 4.595429 3.060701 2.939975 2.230753 19 O 4.814219 2.893027 4.529852 3.089506 3.650904 11 12 13 14 15 11 O 0.000000 12 S 1.547722 0.000000 13 C 3.678248 3.075644 0.000000 14 C 2.969199 3.657167 2.794216 0.000000 15 H 4.578345 4.125581 1.068595 3.003275 0.000000 16 H 3.968079 4.720141 3.498370 1.068510 3.403054 17 H 3.654808 2.803240 1.074791 3.342938 1.855626 18 H 2.744622 3.372022 2.831732 1.070462 3.173657 19 O 2.597152 1.626994 2.745581 3.788962 3.697970 16 17 18 19 16 H 0.000000 17 H 4.153225 0.000000 18 H 1.855385 3.029577 0.000000 19 O 4.803909 1.974584 3.157273 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 -1.266007 0.588334 -0.783557 2 6 0 -0.070392 -0.774676 1.017864 3 6 0 -2.261624 -0.162247 0.082763 4 1 0 -2.988642 0.537658 0.547945 5 6 0 -1.580914 -0.942744 1.116823 6 1 0 -1.949603 -0.652972 2.124352 7 1 0 0.437679 -1.374582 1.826280 8 1 0 -1.797396 1.175696 -1.571525 9 6 0 0.244488 0.722901 1.198056 10 6 0 -0.462286 1.512483 0.128152 11 8 0 -0.348459 -0.410986 -1.458539 12 16 0 0.398675 -1.278618 -0.417170 13 6 0 1.730140 0.923983 1.266675 14 6 0 0.435787 2.363329 -0.748413 15 1 0 2.107371 1.830180 1.689049 16 1 0 0.361566 3.429234 -0.755530 17 1 0 2.410318 0.197880 0.860093 18 1 0 1.175055 1.869104 -1.344327 19 8 0 2.004671 -1.081825 -0.587936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3713085 1.2890596 1.0491728 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 357.6176851907 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\EXO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996408 0.052024 0.000601 -0.066810 Ang= 9.72 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) = 0.313123812155 A.U. after 19 cycles NFock= 18 Conv=0.58D-08 -V/T= 1.0092 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 -0.008659421 -0.018249979 -0.022606755 2 6 0.101116159 0.085841856 -0.014373914 3 6 -0.010661129 0.106119076 0.049746521 4 1 -0.011229082 -0.017785497 -0.028860170 5 6 0.065408730 -0.083044840 0.048861643 6 1 -0.020715610 0.006703457 -0.028401820 7 1 0.003741725 0.005816100 0.001567389 8 1 -0.012424253 0.001180189 0.000430486 9 6 -0.070599431 -0.018123475 0.094195209 10 6 -0.066572857 -0.018596922 0.069301026 11 8 0.068665160 -0.060634881 0.005003545 12 16 -0.222839843 -0.011390388 0.040413998 13 6 0.083800163 -0.017313496 -0.083351677 14 6 0.049178865 0.051429345 -0.059355063 15 1 -0.002165009 -0.007949035 0.002639740 16 1 -0.000885707 0.012506782 0.007338621 17 1 -0.003460558 0.016365484 -0.003657526 18 1 -0.001687003 -0.022217286 -0.014196972 19 8 0.059989100 -0.010656490 -0.064694280 ------------------------------------------------------------------- Cartesian Forces: Max 0.222839843 RMS 0.053725617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.131458524 RMS 0.025863888 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= -1.03D-01 DEPred=-1.02D-01 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 5.0454D-01 1.0900D+00 Trust test= 1.01D+00 RLast= 3.63D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11019195 RMS(Int)= 0.01397111 Iteration 2 RMS(Cart)= 0.02082071 RMS(Int)= 0.00166343 Iteration 3 RMS(Cart)= 0.00013491 RMS(Int)= 0.00165942 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00165942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86911 -0.00225 -0.03011 0.00000 -0.03010 2.83901 R2 2.11131 -0.00535 -0.01419 0.00000 -0.01419 2.09712 R3 2.88530 0.00702 0.00233 0.00000 0.00132 2.88662 R4 2.86350 -0.01959 -0.04132 0.00000 -0.04121 2.82229 R5 2.87817 -0.00647 -0.01198 0.00000 -0.01183 2.86633 R6 2.13092 0.00427 0.02500 0.00000 0.02500 2.15592 R7 2.91187 0.00603 0.05543 0.00000 0.05544 2.96731 R8 3.00775 0.13146 0.24719 0.00000 0.24785 3.25560 R9 2.09991 -0.01040 -0.03250 0.00000 -0.03250 2.06741 R10 2.76561 -0.07270 -0.22468 0.00000 -0.22449 2.54112 R11 2.10008 -0.01074 -0.03213 0.00000 -0.03213 2.06794 R12 2.84569 -0.01594 -0.06453 0.00000 -0.06599 2.77970 R13 2.83604 -0.11161 -0.29780 0.00000 -0.29780 2.53824 R14 2.86519 -0.08761 -0.23950 0.00000 -0.23950 2.62569 R15 2.92477 0.06030 0.09363 0.00000 0.09482 3.01959 R16 3.07457 -0.08837 -0.16254 0.00000 -0.16254 2.91204 R17 2.01935 -0.00017 -0.00531 0.00000 -0.00531 2.01404 R18 2.03106 0.00438 0.01811 0.00000 0.01811 2.04917 R19 2.01919 -0.00039 -0.00563 0.00000 -0.00563 2.01356 R20 2.02288 0.00300 0.00175 0.00000 0.00175 2.02463 A1 1.92883 0.00943 0.02231 0.00000 0.02247 1.95130 A2 1.87937 -0.01917 -0.04831 0.00000 -0.04587 1.83349 A3 1.90204 0.00885 -0.00296 0.00000 -0.00327 1.89877 A4 1.93189 0.00867 0.02843 0.00000 0.02731 1.95920 A5 1.89710 -0.01785 -0.04110 0.00000 -0.04091 1.85619 A6 1.92454 0.01051 0.04186 0.00000 0.04155 1.96608 A7 1.91938 0.00499 0.00339 0.00000 0.00327 1.92265 A8 1.87792 -0.01116 -0.05133 0.00000 -0.04918 1.82874 A9 1.89223 -0.00091 -0.02261 0.00000 -0.02291 1.86931 A10 1.91893 0.00248 0.00258 0.00000 -0.00097 1.91796 A11 1.92319 -0.00094 0.01106 0.00000 0.01048 1.93368 A12 1.93150 0.00533 0.05590 0.00000 0.05615 1.98765 A13 1.93533 0.00980 0.04939 0.00000 0.04715 1.98249 A14 1.94100 0.01957 0.04668 0.00000 0.04540 1.98640 A15 1.92243 -0.00652 -0.00375 0.00000 -0.00753 1.91490 A16 1.93536 0.01149 0.03538 0.00000 0.03431 1.96967 A17 1.93817 0.00982 0.05490 0.00000 0.05307 1.99124 A18 1.92539 -0.00100 0.00207 0.00000 -0.00188 1.92351 A19 1.90774 -0.00003 -0.01985 0.00000 -0.02247 1.88526 A20 1.91544 0.00686 0.07487 0.00000 0.07207 1.98750 A21 2.01180 0.01507 0.04969 0.00000 0.04543 2.05723 A22 1.93258 0.00702 0.02983 0.00000 0.02943 1.96201 A23 1.88204 -0.00657 0.00819 0.00000 0.00394 1.88597 A24 2.01197 0.01993 0.05006 0.00000 0.04725 2.05922 A25 1.94152 0.01871 0.04771 0.00000 0.04884 1.99036 A26 1.86177 -0.04951 -0.11178 0.00000 -0.10892 1.75285 A27 1.92542 -0.00065 0.03471 0.00000 0.03378 1.95920 A28 1.91567 0.01852 0.01521 0.00000 0.01643 1.93210 A29 2.07277 0.00135 -0.01726 0.00000 -0.01765 2.05512 A30 2.11608 0.00051 0.02173 0.00000 0.02134 2.13742 A31 2.09327 -0.00156 -0.00225 0.00000 -0.00264 2.09062 A32 2.12059 -0.00084 -0.00880 0.00000 -0.00956 2.11103 A33 2.06214 0.00054 0.00007 0.00000 -0.00069 2.06145 A34 2.09998 0.00062 0.01118 0.00000 0.01042 2.11040 D1 -1.00108 0.01320 0.05094 0.00000 0.05210 -0.94898 D2 3.13666 0.00081 -0.00876 0.00000 -0.01059 3.12607 D3 1.11093 0.01739 0.06906 0.00000 0.06941 1.18034 D4 -1.03451 0.00500 0.00936 0.00000 0.00672 -1.02780 D5 -3.08465 0.02389 0.08964 0.00000 0.09093 -2.99372 D6 1.05309 0.01150 0.02994 0.00000 0.02825 1.08133 D7 1.02268 -0.01201 -0.03103 0.00000 -0.03017 0.99251 D8 -3.04454 0.01343 0.05701 0.00000 0.05667 -2.98787 D9 3.13278 -0.00738 -0.01674 0.00000 -0.01608 3.11669 D10 -0.93444 0.01807 0.07130 0.00000 0.07075 -0.86369 D11 -1.05057 -0.01721 -0.02300 0.00000 -0.02114 -1.07170 D12 1.16540 0.00823 0.06504 0.00000 0.06570 1.23110 D13 -1.01863 0.01778 0.04115 0.00000 0.04264 -0.97599 D14 -3.12182 0.01176 0.04064 0.00000 0.04140 -3.08042 D15 1.04072 0.00594 0.00533 0.00000 0.00880 1.04952 D16 3.13295 -0.00364 -0.01616 0.00000 -0.01470 3.11825 D17 0.98568 -0.01741 -0.07926 0.00000 -0.08058 0.90511 D18 1.04311 -0.00281 0.01006 0.00000 0.01313 1.05625 D19 -1.10416 -0.01658 -0.05304 0.00000 -0.05274 -1.15690 D20 -1.04649 -0.00235 -0.01459 0.00000 -0.01408 -1.06058 D21 3.08942 -0.01612 -0.07769 0.00000 -0.07996 3.00946 D22 -1.03225 0.01115 0.01368 0.00000 0.01268 -1.01957 D23 3.02877 -0.01303 -0.08665 0.00000 -0.08584 2.94293 D24 -3.12238 0.01038 0.03938 0.00000 0.03761 -3.08476 D25 0.93864 -0.01380 -0.06094 0.00000 -0.06090 0.87774 D26 1.03222 0.00636 -0.01194 0.00000 -0.01482 1.01740 D27 -1.18995 -0.01781 -0.11226 0.00000 -0.11333 -1.30329 D28 1.03526 -0.00704 -0.00570 0.00000 -0.00751 1.02775 D29 3.11496 -0.01444 -0.03425 0.00000 -0.03426 3.08069 D30 3.13663 -0.00206 -0.00889 0.00000 -0.01155 3.12509 D31 -1.06686 -0.00946 -0.03744 0.00000 -0.03830 -1.10516 D32 -1.02046 0.00399 0.03746 0.00000 0.03498 -0.98548 D33 1.05923 -0.00341 0.00891 0.00000 0.00823 1.06746 D34 -0.00215 0.00161 -0.00611 0.00000 -0.00664 -0.00879 D35 2.15247 0.02144 0.08812 0.00000 0.08741 2.23988 D36 -2.15500 -0.01990 -0.09705 0.00000 -0.09688 -2.25188 D37 -0.00037 -0.00007 -0.00282 0.00000 -0.00284 -0.00321 D38 0.00538 -0.00361 0.00919 0.00000 0.01024 0.01561 D39 -2.13682 -0.01547 -0.06034 0.00000 -0.06048 -2.19730 D40 2.17201 0.01671 0.12744 0.00000 0.12656 2.29857 D41 0.02982 0.00485 0.05791 0.00000 0.05585 0.08567 D42 -2.80942 0.00089 0.00063 0.00000 0.00399 -2.80543 D43 0.38191 -0.00597 -0.04169 0.00000 -0.03834 0.34357 D44 1.31117 -0.01592 -0.06542 0.00000 -0.06877 1.24240 D45 -1.78069 -0.02279 -0.10774 0.00000 -0.11110 -1.89178 D46 2.09071 0.00340 0.00489 0.00000 0.00423 2.09494 D47 -1.08376 0.01430 0.06415 0.00000 0.06347 -1.02029 D48 -2.02357 0.02159 0.08366 0.00000 0.08434 -1.93923 D49 1.08515 0.03250 0.14292 0.00000 0.14358 1.22873 D50 -0.01314 -0.00616 -0.02811 0.00000 -0.02679 -0.03993 D51 -2.09916 0.01330 -0.01222 0.00000 -0.01361 -2.11277 Item Value Threshold Converged? Maximum Force 0.131459 0.000450 NO RMS Force 0.025864 0.000300 NO Maximum Displacement 0.466709 0.001800 NO RMS Displacement 0.116408 0.001200 NO Predicted change in Energy=-1.202020D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.605140 0.365307 0.064886 2 6 0 -1.478878 2.750781 0.049746 3 6 0 -0.062116 1.189579 -1.067686 4 1 0 1.030276 1.185883 -1.127327 5 6 0 -0.512931 2.456381 -1.082046 6 1 0 0.326393 3.155615 -1.146193 7 1 0 -1.812303 3.841058 0.008523 8 1 0 -0.224553 -0.676730 0.035688 9 6 0 -0.651479 2.494304 1.359426 10 6 0 -0.177097 1.102201 1.332609 11 8 0 -2.089374 0.274906 -0.074388 12 16 0 -2.824147 1.692139 -0.143989 13 6 0 -1.254292 2.930820 2.477550 14 6 0 -0.471845 0.291869 2.422135 15 1 0 -0.648539 3.081568 3.341399 16 1 0 0.295830 -0.038075 3.083322 17 1 0 -2.320223 3.123785 2.526777 18 1 0 -1.489273 -0.012113 2.564623 19 8 0 -3.846656 1.832374 1.000318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.540499 0.000000 3 C 1.502338 2.386048 0.000000 4 H 2.183873 3.182808 1.094025 0.000000 5 C 2.386743 1.516799 1.344704 1.999426 0.000000 6 H 3.181239 2.202990 2.005593 2.091806 1.094307 7 H 3.679845 1.140866 3.354359 4.052205 2.189757 8 H 1.109748 3.649845 2.174150 2.529136 3.338993 9 C 2.492110 1.570233 2.817895 3.274784 2.445694 10 C 1.527533 2.461339 2.404636 2.741539 2.788753 11 O 1.493492 2.553051 2.435784 3.416252 2.873913 12 S 2.593858 1.722790 2.955436 4.009966 2.608780 13 C 3.581090 2.444807 4.125761 4.610769 3.666801 14 C 2.362157 3.562105 3.626653 3.956552 4.118991 15 H 4.256230 3.410844 4.833585 5.136298 4.469464 16 H 3.175756 4.486635 4.343516 4.446015 4.922062 17 H 4.075735 2.642475 4.664801 5.322949 4.090884 18 H 2.678212 3.736080 4.083443 4.627506 4.510532 19 O 3.678959 2.711721 4.360341 5.359971 3.979868 6 7 8 9 10 6 H 0.000000 7 H 2.525316 0.000000 8 H 4.048118 4.788747 0.000000 9 C 2.769782 2.232979 3.462660 0.000000 10 C 3.257986 3.453758 2.202012 1.470955 0.000000 11 O 3.909371 3.577860 2.096494 3.008171 2.514133 12 S 3.615533 2.380114 3.521606 2.761198 3.087919 13 C 3.959875 2.689982 4.476324 1.343179 2.411449 14 C 4.644480 4.496565 2.587367 2.452008 1.389454 15 H 4.592870 3.610988 5.023176 2.067148 2.859263 16 H 5.299943 5.380176 3.157017 3.206581 2.142169 17 H 4.527284 2.667221 5.004126 2.131586 3.178967 18 H 5.205891 4.635184 2.904607 2.904570 2.116922 19 O 4.875738 3.026064 4.510626 3.282722 3.756226 11 12 13 14 15 11 O 0.000000 12 S 1.597899 0.000000 13 C 3.776722 3.297157 0.000000 14 C 2.974780 3.752210 2.753064 0.000000 15 H 4.649834 4.337247 1.065785 2.942565 0.000000 16 H 3.969671 4.810762 3.403554 1.065531 3.269650 17 H 3.864642 3.071895 1.084374 3.383372 1.860086 18 H 2.721558 3.467412 2.953583 1.071386 3.298648 19 O 2.582390 1.540983 3.179489 3.972918 4.155611 16 17 18 19 16 H 0.000000 17 H 4.141357 0.000000 18 H 1.859116 3.244344 0.000000 19 O 4.999768 2.515515 3.377342 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 -0.961600 -0.865075 -0.876696 2 6 0 0.441632 -0.277214 1.157878 3 6 0 -0.942955 -1.947571 0.164876 4 1 0 -1.940052 -2.274786 0.474099 5 6 0 -0.208216 -1.644680 1.249608 6 1 0 -0.795886 -1.799799 2.159603 7 1 0 1.031507 -0.057578 2.109394 8 1 0 -1.563484 -1.155814 -1.762556 9 6 0 -0.757509 0.728264 1.028620 10 6 0 -1.533438 0.359905 -0.165513 11 8 0 0.431609 -0.646437 -1.368313 12 16 0 1.482335 -0.301852 -0.214832 13 6 0 -0.405472 2.016073 1.176085 14 6 0 -1.766754 1.342252 -1.120050 15 1 0 -1.173099 2.716317 1.413369 16 1 0 -2.746132 1.730989 -1.278342 17 1 0 0.616732 2.357486 1.056069 18 1 0 -0.938425 1.680246 -1.709541 19 8 0 2.143061 1.066543 -0.470890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3786143 1.2387399 1.0382273 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 357.9588109780 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\EXO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.854452 0.083063 0.047824 -0.510612 Ang= 62.60 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) = 0.197489841332 A.U. after 18 cycles NFock= 17 Conv=0.56D-08 -V/T= 1.0057 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 -0.022365522 -0.020635674 -0.029345449 2 6 0.042868476 0.052621439 -0.008655935 3 6 0.021666796 0.009555306 0.032058672 4 1 0.003355003 -0.025172514 -0.026948077 5 6 0.013077028 0.010058929 0.043455174 6 1 -0.015135061 0.021030082 -0.026951730 7 1 0.003465941 -0.010077138 0.003403215 8 1 -0.008228000 -0.001987474 0.001388642 9 6 -0.035535152 -0.021521256 -0.019606744 10 6 -0.033161110 -0.009252941 0.015575613 11 8 0.051516031 -0.037616172 0.009146679 12 16 -0.111313843 0.012124705 0.019163729 13 6 0.015711903 0.019466151 0.002205298 14 6 0.034630181 0.008807713 -0.004616398 15 1 -0.004603433 -0.005800655 0.015811758 16 1 -0.002653070 0.011406730 0.018883245 17 1 0.002458345 0.016396241 -0.000123554 18 1 -0.001623626 -0.027575186 -0.010171949 19 8 0.045869111 -0.001828287 -0.034672190 ------------------------------------------------------------------- Cartesian Forces: Max 0.111313843 RMS 0.026806484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056349482 RMS 0.013976919 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 --- 0.00225 0.00230 0.00231 0.00234 0.00561 Eigenvalues --- 0.00817 0.01700 0.02060 0.02318 0.02670 Eigenvalues --- 0.03356 0.05512 0.05837 0.06448 0.06766 Eigenvalues --- 0.07865 0.09064 0.09462 0.10655 0.11280 Eigenvalues --- 0.11586 0.13111 0.13461 0.15597 0.15915 Eigenvalues --- 0.16000 0.16000 0.16023 0.18238 0.19427 Eigenvalues --- 0.21093 0.24802 0.25874 0.26748 0.26963 Eigenvalues --- 0.27936 0.28483 0.29652 0.29727 0.31410 Eigenvalues --- 0.31446 0.31541 0.31581 0.33873 0.37160 Eigenvalues --- 0.37230 0.37230 0.37303 0.45671 0.50380 Eigenvalues --- 0.64936 RFO step: Lambda=-9.53508656D-02 EMin= 2.25356770D-03 Quartic linear search produced a step of 0.25542. Iteration 1 RMS(Cart)= 0.11331544 RMS(Int)= 0.01422002 Iteration 2 RMS(Cart)= 0.01605058 RMS(Int)= 0.00219959 Iteration 3 RMS(Cart)= 0.00051431 RMS(Int)= 0.00214499 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00214499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83901 0.00828 -0.00769 0.02247 0.01484 2.85385 R2 2.09712 -0.00099 -0.00362 -0.00174 -0.00537 2.09175 R3 2.88662 0.01805 0.00034 0.04692 0.04728 2.93390 R4 2.82229 -0.02141 -0.01053 -0.05713 -0.06866 2.75363 R5 2.86633 -0.00679 -0.00302 -0.02190 -0.02461 2.84173 R6 2.15592 -0.01077 0.00639 -0.02886 -0.02247 2.13345 R7 2.96731 -0.00692 0.01416 -0.02216 -0.00755 2.95976 R8 3.25560 0.04463 0.06331 0.06251 0.12615 3.38175 R9 2.06741 0.00490 -0.00830 0.01446 0.00616 2.07357 R10 2.54112 0.03097 -0.05734 0.09023 0.03335 2.57447 R11 2.06794 0.00341 -0.00821 0.01061 0.00241 2.07035 R12 2.77970 0.02623 -0.01686 0.06886 0.05266 2.83237 R13 2.53824 0.01858 -0.07607 0.08210 0.00603 2.54427 R14 2.62569 0.00106 -0.06117 0.02273 -0.03844 2.58725 R15 3.01959 0.04642 0.02422 0.06619 0.08918 3.10877 R16 2.91204 -0.05635 -0.04152 -0.11270 -0.15422 2.75782 R17 2.01404 0.00938 -0.00136 0.02152 0.02017 2.03421 R18 2.04917 0.00050 0.00463 0.00070 0.00533 2.05450 R19 2.01356 0.00627 -0.00144 0.01441 0.01298 2.02654 R20 2.02463 0.00801 0.00045 0.01799 0.01844 2.04306 A1 1.95130 0.00070 0.00574 0.00548 0.01049 1.96179 A2 1.83349 -0.00188 -0.01172 0.00520 -0.00546 1.82803 A3 1.89877 0.00857 -0.00084 0.02147 0.02065 1.91941 A4 1.95920 0.00777 0.00698 0.03679 0.04256 2.00175 A5 1.85619 -0.00601 -0.01045 -0.01791 -0.02830 1.82789 A6 1.96608 -0.00886 0.01061 -0.05090 -0.03974 1.92635 A7 1.92265 -0.00238 0.00084 -0.00343 -0.00315 1.91950 A8 1.82874 0.00474 -0.01256 0.02106 0.00909 1.83783 A9 1.86931 0.00304 -0.00585 0.01408 0.00880 1.87811 A10 1.91796 0.00328 -0.00025 0.01876 0.01730 1.93526 A11 1.93368 0.00231 0.00268 0.00656 0.00834 1.94202 A12 1.98765 -0.01084 0.01434 -0.05575 -0.04032 1.94733 A13 1.98249 0.00627 0.01204 0.04465 0.05002 2.03251 A14 1.98640 0.00075 0.01160 0.00276 0.01306 1.99946 A15 1.91490 0.00825 -0.00192 0.07850 0.07017 1.98507 A16 1.96967 0.00304 0.00876 0.00685 0.01443 1.98410 A17 1.99124 0.00324 0.01356 0.04067 0.04754 2.03877 A18 1.92351 0.00965 -0.00048 0.08036 0.07305 1.99656 A19 1.88526 0.00659 -0.00574 0.02638 0.01890 1.90416 A20 1.98750 -0.00395 0.01841 0.00684 0.01700 2.00450 A21 2.05723 0.01241 0.01160 0.07578 0.08219 2.13942 A22 1.96201 -0.00261 0.00752 -0.01315 -0.00667 1.95533 A23 1.88597 -0.00350 0.00101 0.01717 0.01186 1.89783 A24 2.05922 0.01932 0.01207 0.09237 0.10141 2.16062 A25 1.99036 0.00976 0.01247 0.03131 0.04356 2.03392 A26 1.75285 -0.01252 -0.02782 -0.01240 -0.03967 1.71317 A27 1.95920 -0.01254 0.00863 -0.06245 -0.05438 1.90481 A28 1.93210 0.00789 0.00420 0.00764 0.00962 1.94172 A29 2.05512 0.01051 -0.00451 0.04454 0.03968 2.09480 A30 2.13742 -0.00056 0.00545 -0.00313 0.00197 2.13939 A31 2.09062 -0.00992 -0.00068 -0.04119 -0.04221 2.04841 A32 2.11103 0.00496 -0.00244 0.02127 0.01795 2.12898 A33 2.06145 0.00280 -0.00018 0.01149 0.01043 2.07188 A34 2.11040 -0.00793 0.00266 -0.03411 -0.03233 2.07807 D1 -0.94898 0.01455 0.01331 0.12116 0.13529 -0.81369 D2 3.12607 -0.00309 -0.00271 -0.02985 -0.03366 3.09241 D3 1.18034 0.02320 0.01773 0.17238 0.19017 1.37051 D4 -1.02780 0.00555 0.00172 0.02136 0.02122 -1.00658 D5 -2.99372 0.01616 0.02323 0.12652 0.15090 -2.84282 D6 1.08133 -0.00148 0.00721 -0.02450 -0.01806 1.06328 D7 0.99251 -0.00488 -0.00771 -0.01568 -0.02167 0.97084 D8 -2.98787 0.01614 0.01447 0.11300 0.12656 -2.86131 D9 3.11669 -0.00082 -0.00411 0.01530 0.01292 3.12962 D10 -0.86369 0.02019 0.01807 0.14399 0.16116 -0.70253 D11 -1.07170 -0.00936 -0.00540 -0.01784 -0.02262 -1.09432 D12 1.23110 0.01166 0.01678 0.11085 0.12562 1.35672 D13 -0.97599 0.00873 0.01089 0.03653 0.04705 -0.92894 D14 -3.08042 0.00667 0.01057 0.02858 0.03987 -3.04055 D15 1.04952 0.00666 0.00225 0.02682 0.02988 1.07940 D16 3.11825 0.00206 -0.00375 0.01485 0.01202 3.13027 D17 0.90511 -0.01682 -0.02058 -0.13810 -0.15955 0.74556 D18 1.05625 -0.00325 0.00335 -0.01723 -0.01193 1.04432 D19 -1.15690 -0.02213 -0.01347 -0.17019 -0.18350 -1.34040 D20 -1.06058 0.00534 -0.00360 0.02938 0.02571 -1.03487 D21 3.00946 -0.01355 -0.02042 -0.12358 -0.14586 2.86360 D22 -1.01957 0.00336 0.00324 0.01805 0.02001 -0.99956 D23 2.94293 -0.01648 -0.02192 -0.11702 -0.13823 2.80470 D24 -3.08476 0.00191 0.00961 0.00114 0.00975 -3.07501 D25 0.87774 -0.01793 -0.01556 -0.13393 -0.14850 0.72924 D26 1.01740 0.00439 -0.00379 0.01944 0.01547 1.03287 D27 -1.30329 -0.01545 -0.02895 -0.11564 -0.14277 -1.44606 D28 1.02775 -0.00183 -0.00192 -0.00918 -0.01149 1.01626 D29 3.08069 -0.00496 -0.00875 -0.03359 -0.04099 3.03970 D30 3.12509 -0.00152 -0.00295 -0.00086 -0.00491 3.12017 D31 -1.10516 -0.00465 -0.00978 -0.02528 -0.03441 -1.13957 D32 -0.98548 -0.00360 0.00893 -0.01323 -0.00601 -0.99150 D33 1.06746 -0.00673 0.00210 -0.03764 -0.03551 1.03195 D34 -0.00879 0.00152 -0.00170 0.00014 -0.00209 -0.01088 D35 2.23988 0.01645 0.02233 0.12812 0.15271 2.39259 D36 -2.25188 -0.01462 -0.02475 -0.12948 -0.15696 -2.40884 D37 -0.00321 0.00032 -0.00072 -0.00150 -0.00216 -0.00537 D38 0.01561 -0.00220 0.00261 -0.01140 -0.00862 0.00699 D39 -2.19730 -0.01220 -0.01545 -0.10787 -0.12505 -2.32234 D40 2.29857 0.00957 0.03233 0.09142 0.12584 2.42442 D41 0.08567 -0.00042 0.01427 -0.00505 0.00942 0.09509 D42 -2.80543 -0.00051 0.00102 -0.03234 -0.02837 -2.83380 D43 0.34357 -0.00483 -0.00979 -0.06648 -0.07331 0.27026 D44 1.24240 -0.01845 -0.01757 -0.15272 -0.17325 1.06915 D45 -1.89178 -0.02277 -0.02838 -0.18687 -0.21819 -2.10997 D46 2.09494 0.01297 0.00108 0.13850 0.13660 2.23154 D47 -1.02029 0.02007 0.01621 0.19702 0.21017 -0.81012 D48 -1.93923 0.02232 0.02154 0.21436 0.23897 -1.70026 D49 1.22873 0.02943 0.03667 0.27288 0.31254 1.54127 D50 -0.03993 -0.00336 -0.00684 -0.01217 -0.01884 -0.05878 D51 -2.11277 0.01440 -0.00348 0.06291 0.05952 -2.05325 Item Value Threshold Converged? Maximum Force 0.056349 0.000450 NO RMS Force 0.013977 0.000300 NO Maximum Displacement 0.732019 0.001800 NO RMS Displacement 0.118680 0.001200 NO Predicted change in Energy=-8.950785D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626299 0.331997 0.068174 2 6 0 -1.484749 2.779907 0.059515 3 6 0 -0.042099 1.196219 -1.023845 4 1 0 1.037052 1.100770 -1.198074 5 6 0 -0.485969 2.484231 -1.025087 6 1 0 0.296480 3.232324 -1.193685 7 1 0 -1.800425 3.862647 0.008485 8 1 0 -0.280424 -0.717642 0.005915 9 6 0 -0.737496 2.478952 1.402700 10 6 0 -0.255732 1.059735 1.388588 11 8 0 -2.073906 0.254457 -0.079249 12 16 0 -2.880398 1.684984 -0.176653 13 6 0 -1.283392 3.048446 2.493749 14 6 0 -0.421170 0.188962 2.432068 15 1 0 -0.706656 3.142691 3.397769 16 1 0 0.354930 0.008563 3.149815 17 1 0 -2.290473 3.458027 2.498466 18 1 0 -1.326938 -0.399481 2.478847 19 8 0 -3.808684 1.845863 0.937875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.594085 0.000000 3 C 1.510190 2.400620 0.000000 4 H 2.227360 3.280322 1.097284 0.000000 5 C 2.418062 1.503777 1.362350 2.064820 0.000000 6 H 3.294800 2.224402 2.071040 2.256544 1.095580 7 H 3.721240 1.128974 3.356674 4.139448 2.167048 8 H 1.106909 3.699476 2.186336 2.547931 3.370045 9 C 2.530364 1.566240 2.831449 3.436922 2.440787 10 C 1.552551 2.497180 2.425716 2.892022 2.812120 11 O 1.457158 2.596972 2.430518 3.412635 2.896212 12 S 2.640355 1.789545 3.002094 4.090357 2.663067 13 C 3.700578 2.457265 4.164735 4.775715 3.651907 14 C 2.377085 3.670586 3.619612 4.016931 4.150226 15 H 4.358058 3.446880 4.876583 5.322756 4.477044 16 H 3.250220 4.540343 4.357476 4.534572 4.926037 17 H 4.295097 2.656599 4.751593 5.503952 4.076756 18 H 2.614823 3.998322 4.057822 4.621574 4.615254 19 O 3.629840 2.654172 4.296225 5.347766 3.911671 6 7 8 9 10 6 H 0.000000 7 H 2.497905 0.000000 8 H 4.168224 4.825915 0.000000 9 C 2.894458 2.233443 3.518257 0.000000 10 C 3.419534 3.485266 2.251991 1.498824 0.000000 11 O 3.965904 3.619603 2.041765 2.988402 2.471593 12 S 3.677114 2.437793 3.544828 2.777908 3.119260 13 C 4.015840 2.665855 4.623708 1.346370 2.496485 14 C 4.787813 4.612165 2.593830 2.530557 1.369112 15 H 4.700613 3.633444 5.156406 2.102808 2.928967 16 H 5.409440 5.419176 3.288640 3.216928 2.140045 17 H 4.513895 2.569800 5.262064 2.137997 3.335236 18 H 5.414146 4.949001 2.704036 3.129043 2.113163 19 O 4.828892 2.994042 4.459677 3.170026 3.666689 11 12 13 14 15 11 O 0.000000 12 S 1.645091 0.000000 13 C 3.879640 3.397131 0.000000 14 C 3.007081 3.884754 2.987287 0.000000 15 H 4.722386 4.430188 1.076457 3.120673 0.000000 16 H 4.048031 4.933875 3.515026 1.072397 3.318314 17 H 4.117569 3.263120 1.087194 3.766363 1.848421 18 H 2.743984 3.716169 3.448234 1.081142 3.711624 19 O 2.564482 1.459373 3.200633 4.056253 4.165984 16 17 18 19 16 H 0.000000 17 H 4.395590 0.000000 18 H 1.856173 3.976072 0.000000 19 O 5.060042 2.709148 3.684457 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 -0.930223 -1.029245 -0.759690 2 6 0 0.539110 -0.115886 1.173213 3 6 0 -0.783090 -1.969661 0.412762 4 1 0 -1.695035 -2.479786 0.747668 5 6 0 -0.018100 -1.488405 1.432164 6 1 0 -0.426178 -1.675647 2.431518 7 1 0 1.150405 0.225665 2.058787 8 1 0 -1.515911 -1.474513 -1.586704 9 6 0 -0.710662 0.805724 0.968727 10 6 0 -1.541316 0.263495 -0.154871 11 8 0 0.376647 -0.749095 -1.340134 12 16 0 1.538274 -0.207978 -0.308563 13 6 0 -0.474953 2.121889 1.126408 14 6 0 -2.040646 1.031648 -1.172258 15 1 0 -1.294896 2.800304 1.288295 16 1 0 -3.045762 1.405351 -1.161150 17 1 0 0.528459 2.540370 1.131858 18 1 0 -1.431915 1.187869 -2.051979 19 8 0 1.983069 1.134179 -0.669869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3474671 1.1940491 1.0292557 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 355.7709143513 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\EXO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997525 0.047328 -0.032225 -0.040801 Ang= 8.06 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) = 0.113626341189 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 1.0033 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 -0.013864566 0.001725251 -0.020904124 2 6 0.029045539 0.027856900 -0.005555408 3 6 0.016453013 0.027932313 0.028547876 4 1 -0.007359358 -0.018225142 -0.020003379 5 6 0.022727394 -0.015150467 0.034533480 6 1 -0.016842917 0.010153645 -0.020736532 7 1 0.000491258 -0.008492256 0.004078167 8 1 -0.003387280 -0.000995565 0.003274451 9 6 -0.030286467 -0.028063557 -0.012995494 10 6 -0.038555899 0.001331129 0.005172064 11 8 0.024933133 -0.021801646 0.002455268 12 16 -0.032229664 0.007134934 -0.009307547 13 6 0.020574191 0.006427786 -0.003245384 14 6 0.026177484 0.013384189 -0.003846020 15 1 -0.006666058 -0.006438236 0.007890367 16 1 -0.009165123 0.011327032 0.016244352 17 1 0.007000557 0.010238480 -0.001045929 18 1 0.008994687 -0.019545432 -0.008696710 19 8 0.001960076 0.001200644 0.004140502 ------------------------------------------------------------------- Cartesian Forces: Max 0.038555899 RMS 0.016840481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024639899 RMS 0.007792865 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= -8.39D-02 DEPred=-8.95D-02 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 8.89D-01 DXNew= 8.4853D-01 2.6658D+00 Trust test= 9.37D-01 RLast= 8.89D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00232 0.00248 0.00279 0.00556 Eigenvalues --- 0.00756 0.01392 0.01762 0.02036 0.02127 Eigenvalues --- 0.03246 0.05372 0.05769 0.06555 0.06952 Eigenvalues --- 0.08231 0.09106 0.10328 0.10699 0.11421 Eigenvalues --- 0.11952 0.13316 0.14599 0.14654 0.15565 Eigenvalues --- 0.15981 0.16000 0.16015 0.19358 0.20070 Eigenvalues --- 0.21230 0.23510 0.25626 0.26095 0.27325 Eigenvalues --- 0.27924 0.28578 0.29613 0.29729 0.31176 Eigenvalues --- 0.31457 0.31532 0.31584 0.34164 0.37209 Eigenvalues --- 0.37226 0.37230 0.37474 0.47984 0.49824 Eigenvalues --- 0.63837 RFO step: Lambda=-7.44313066D-02 EMin= 2.28582052D-03 Quartic linear search produced a step of 1.51938. Iteration 1 RMS(Cart)= 0.10776003 RMS(Int)= 0.09034948 Iteration 2 RMS(Cart)= 0.07000354 RMS(Int)= 0.03759324 Iteration 3 RMS(Cart)= 0.04153466 RMS(Int)= 0.01051425 Iteration 4 RMS(Cart)= 0.00444092 RMS(Int)= 0.00961508 Iteration 5 RMS(Cart)= 0.00005641 RMS(Int)= 0.00961493 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00961493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85385 0.00033 0.02255 -0.02890 -0.00561 2.84824 R2 2.09175 -0.00030 -0.00815 0.00402 -0.00413 2.08762 R3 2.93390 0.00504 0.07183 -0.04546 0.02694 2.96083 R4 2.75363 -0.01124 -0.10432 0.03642 -0.07131 2.68232 R5 2.84173 -0.00554 -0.03739 0.00036 -0.03458 2.80715 R6 2.13345 -0.00847 -0.03415 -0.00543 -0.03957 2.09388 R7 2.95976 -0.01310 -0.01146 -0.05020 -0.05988 2.89988 R8 3.38175 0.01801 0.19167 -0.07938 0.11164 3.49339 R9 2.07357 -0.00248 0.00936 -0.02593 -0.01657 2.05700 R10 2.57447 -0.00374 0.05067 -0.10747 -0.05304 2.52142 R11 2.07035 -0.00190 0.00365 -0.01767 -0.01401 2.05633 R12 2.83237 -0.00924 0.08002 -0.14599 -0.06277 2.76960 R13 2.54427 -0.00123 0.00916 -0.04502 -0.03585 2.50842 R14 2.58725 -0.00361 -0.05841 0.00656 -0.05185 2.53540 R15 3.10877 0.02010 0.13550 -0.04995 0.07840 3.18718 R16 2.75782 0.00205 -0.23432 0.20529 -0.02903 2.72878 R17 2.03421 0.00249 0.03064 -0.01892 0.01172 2.04593 R18 2.05450 -0.00263 0.00810 -0.01504 -0.00695 2.04755 R19 2.02654 0.00233 0.01972 -0.00957 0.01015 2.03668 R20 2.04306 0.00273 0.02801 -0.01451 0.01350 2.05656 A1 1.96179 0.00063 0.01593 0.00352 0.01599 1.97778 A2 1.82803 -0.00188 -0.00830 0.00235 -0.00208 1.82595 A3 1.91941 0.00642 0.03137 -0.00271 0.03045 1.94986 A4 2.00175 0.00363 0.06466 -0.01999 0.03996 2.04171 A5 1.82789 -0.00473 -0.04299 0.00435 -0.03984 1.78805 A6 1.92635 -0.00371 -0.06038 0.01303 -0.04494 1.88140 A7 1.91950 0.00061 -0.00479 0.02746 0.01936 1.93886 A8 1.83783 0.00043 0.01382 -0.00599 0.01023 1.84806 A9 1.87811 0.00342 0.01337 -0.00353 0.01262 1.89074 A10 1.93526 0.00313 0.02629 0.01026 0.03249 1.96775 A11 1.94202 -0.00184 0.01267 -0.02167 -0.01211 1.92991 A12 1.94733 -0.00553 -0.06127 -0.00510 -0.06244 1.88488 A13 2.03251 0.00242 0.07601 0.01333 0.05405 2.08656 A14 1.99946 0.00044 0.01984 -0.00261 0.01169 2.01115 A15 1.98507 0.00585 0.10661 0.04179 0.11693 2.10199 A16 1.98410 0.00219 0.02192 0.00491 0.02240 2.00649 A17 2.03877 0.00097 0.07222 0.01412 0.05025 2.08903 A18 1.99656 0.00567 0.11099 0.03133 0.10913 2.10569 A19 1.90416 0.00717 0.02871 0.02357 0.04804 1.95220 A20 2.00450 0.00161 0.02583 0.06141 0.05455 2.05905 A21 2.13942 0.00004 0.12488 -0.04473 0.05147 2.19090 A22 1.95533 -0.00258 -0.01014 0.00021 -0.01450 1.94083 A23 1.89783 0.00477 0.01802 0.07969 0.06990 1.96774 A24 2.16062 0.00642 0.15408 -0.03618 0.09927 2.25989 A25 2.03392 0.00120 0.06619 -0.04145 0.02437 2.05829 A26 1.71317 -0.00768 -0.06028 0.01950 -0.04287 1.67030 A27 1.90481 -0.00331 -0.08263 0.04419 -0.03908 1.86573 A28 1.94172 0.00337 0.01462 -0.00781 0.00127 1.94299 A29 2.09480 0.00635 0.06029 -0.00518 0.05453 2.14933 A30 2.13939 -0.00067 0.00300 -0.00316 -0.00074 2.13865 A31 2.04841 -0.00570 -0.06413 0.00924 -0.05547 1.99294 A32 2.12898 0.00537 0.02728 0.01858 0.04429 2.17327 A33 2.07188 0.00124 0.01585 -0.00416 0.01011 2.08200 A34 2.07807 -0.00673 -0.04912 -0.01062 -0.06134 2.01673 D1 -0.81369 0.01211 0.20556 0.10052 0.30618 -0.50751 D2 3.09241 -0.00078 -0.05114 0.02004 -0.03295 3.05946 D3 1.37051 0.01570 0.28894 0.07945 0.36537 1.73588 D4 -1.00658 0.00282 0.03224 -0.00103 0.02624 -0.98034 D5 -2.84282 0.01349 0.22927 0.09472 0.32626 -2.51656 D6 1.06328 0.00061 -0.02743 0.01424 -0.01287 1.05041 D7 0.97084 -0.00218 -0.03293 0.00537 -0.02077 0.95007 D8 -2.86131 0.00972 0.19230 0.03516 0.22361 -2.63770 D9 3.12962 -0.00050 0.01964 -0.00092 0.02460 -3.12897 D10 -0.70253 0.01140 0.24487 0.02887 0.26897 -0.43356 D11 -1.09432 -0.00683 -0.03436 0.00074 -0.03321 -1.12753 D12 1.35672 0.00507 0.19087 0.03053 0.21117 1.56789 D13 -0.92894 0.00330 0.07148 -0.03192 0.03521 -0.89373 D14 -3.04055 0.00193 0.06057 -0.03719 0.02417 -3.01638 D15 1.07940 0.00261 0.04540 -0.02314 0.02363 1.10303 D16 3.13027 0.00089 0.01826 -0.00620 0.01368 -3.13923 D17 0.74556 -0.01208 -0.24242 -0.07952 -0.32231 0.42324 D18 1.04432 -0.00338 -0.01813 -0.02920 -0.04227 1.00204 D19 -1.34040 -0.01635 -0.27881 -0.10252 -0.37827 -1.71867 D20 -1.03487 0.00113 0.03906 -0.01849 0.01865 -1.01622 D21 2.86360 -0.01184 -0.22162 -0.09180 -0.31735 2.54626 D22 -0.99956 0.00261 0.03041 0.01910 0.04598 -0.95358 D23 2.80470 -0.00790 -0.21003 -0.00866 -0.21897 2.58573 D24 -3.07501 0.00000 0.01481 -0.01547 -0.00201 -3.07702 D25 0.72924 -0.01051 -0.22563 -0.04323 -0.26696 0.46228 D26 1.03287 0.00414 0.02351 0.00890 0.03579 1.06867 D27 -1.44606 -0.00637 -0.21693 -0.01886 -0.22915 -1.67521 D28 1.01626 -0.00223 -0.01746 -0.01060 -0.02517 0.99109 D29 3.03970 -0.00308 -0.06229 0.00413 -0.05285 2.98685 D30 3.12017 -0.00039 -0.00746 0.00793 -0.00058 3.11959 D31 -1.13957 -0.00124 -0.05229 0.02265 -0.02826 -1.16783 D32 -0.99150 -0.00179 -0.00914 0.00138 -0.01157 -1.00306 D33 1.03195 -0.00263 -0.05396 0.01611 -0.03924 0.99270 D34 -0.01088 0.00106 -0.00317 0.01016 0.00586 -0.00502 D35 2.39259 0.01165 0.23202 0.07434 0.31874 2.71133 D36 -2.40884 -0.01004 -0.23849 -0.05622 -0.30833 -2.71717 D37 -0.00537 0.00055 -0.00329 0.00796 0.00455 -0.00083 D38 0.00699 -0.00100 -0.01310 -0.00386 -0.01826 -0.01128 D39 -2.32234 -0.01337 -0.18999 -0.09598 -0.28879 -2.61114 D40 2.42442 0.01154 0.19121 0.07804 0.27211 2.69653 D41 0.09509 -0.00083 0.01432 -0.01409 0.00158 0.09667 D42 -2.83380 -0.00160 -0.04311 -0.08478 -0.12051 -2.95431 D43 0.27026 -0.00264 -0.11139 -0.05542 -0.15939 0.11086 D44 1.06915 -0.01678 -0.26323 -0.15371 -0.42436 0.64480 D45 -2.10997 -0.01781 -0.33151 -0.12434 -0.46324 -2.57321 D46 2.23154 0.01365 0.20755 0.22137 0.41632 2.64785 D47 -0.81012 0.01549 0.31933 0.17747 0.48398 -0.32615 D48 -1.70026 0.02279 0.36308 0.28231 0.65821 -1.04205 D49 1.54127 0.02464 0.47486 0.23840 0.72587 2.26713 D50 -0.05878 -0.00065 -0.02863 0.02173 -0.00720 -0.06597 D51 -2.05325 0.00571 0.09044 -0.03489 0.05616 -1.99709 Item Value Threshold Converged? Maximum Force 0.024640 0.000450 NO RMS Force 0.007793 0.000300 NO Maximum Displacement 1.000112 0.001800 NO RMS Displacement 0.194067 0.001200 NO Predicted change in Energy=-1.033045D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674978 0.323497 0.065618 2 6 0 -1.479561 2.799784 0.076459 3 6 0 -0.007216 1.229591 -0.936780 4 1 0 0.983273 0.977992 -1.311609 5 6 0 -0.422553 2.497501 -0.922542 6 1 0 0.221869 3.296387 -1.283932 7 1 0 -1.777474 3.866066 0.031429 8 1 0 -0.368462 -0.733687 -0.028289 9 6 0 -0.895187 2.404093 1.439097 10 6 0 -0.428071 1.014958 1.449743 11 8 0 -2.077606 0.254892 -0.140986 12 16 0 -2.930108 1.705073 -0.262538 13 6 0 -1.274962 3.098392 2.504792 14 6 0 -0.377879 0.139564 2.465252 15 1 0 -0.796642 3.007555 3.471803 16 1 0 0.181770 0.289776 3.373994 17 1 0 -2.047952 3.856420 2.461315 18 1 0 -0.797702 -0.855552 2.331610 19 8 0 -3.846908 1.869352 0.840934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.603742 0.000000 3 C 1.507221 2.379067 0.000000 4 H 2.252757 3.363214 1.088516 0.000000 5 C 2.401349 1.485477 1.334280 2.106331 0.000000 6 H 3.385808 2.234310 2.108231 2.440381 1.088164 7 H 3.710318 1.108032 3.319976 4.215026 2.149148 8 H 1.104721 3.705528 2.193244 2.530602 3.353088 9 C 2.502762 1.534551 2.795128 3.623363 2.410279 10 C 1.566806 2.485387 2.432833 3.101341 2.797446 11 O 1.419422 2.623245 2.422776 3.355922 2.894706 12 S 2.664967 1.848621 3.037101 4.116278 2.711342 13 C 3.742939 2.455164 4.116311 4.915347 3.582498 14 C 2.424941 3.741231 3.591570 4.101265 4.127834 15 H 4.338325 3.469569 4.818709 5.492563 4.439636 16 H 3.417675 4.464740 4.416078 4.803219 4.868211 17 H 4.483968 2.669661 4.755196 5.631042 3.992377 18 H 2.557330 4.348807 3.956649 4.450483 4.687559 19 O 3.612744 2.656023 4.279345 5.362705 3.902643 6 7 8 9 10 6 H 0.000000 7 H 2.460097 0.000000 8 H 4.262233 4.811092 0.000000 9 C 3.075530 2.212990 3.503759 0.000000 10 C 3.619436 3.458514 2.290390 1.465608 0.000000 11 O 3.980528 3.627724 1.977666 2.917849 2.414350 12 S 3.675661 2.466754 3.544637 2.743191 3.109398 13 C 4.078497 2.638061 4.682208 1.327398 2.484160 14 C 4.937774 4.665745 2.642045 2.539428 1.341675 15 H 4.872145 3.679027 5.141096 2.122680 2.862694 16 H 5.544149 5.272687 3.595241 3.061699 2.144886 17 H 4.415042 2.444913 5.485244 2.117322 3.423624 18 H 5.599131 5.342702 2.401712 3.381031 2.100744 19 O 4.806914 2.987427 4.430682 3.058824 3.576183 11 12 13 14 15 11 O 0.000000 12 S 1.686581 0.000000 13 C 3.966090 3.512686 0.000000 14 C 3.113656 4.050374 3.092084 0.000000 15 H 4.719138 4.493711 1.082659 3.068204 0.000000 16 H 4.178646 4.991114 3.281144 1.077767 2.890187 17 H 4.443406 3.581323 1.083517 4.074822 1.818635 18 H 2.997495 4.222980 3.986407 1.088287 4.027857 19 O 2.588643 1.444009 3.300586 4.202943 4.185820 16 17 18 19 16 H 0.000000 17 H 4.304137 0.000000 18 H 1.832404 4.876744 0.000000 19 O 5.014150 3.132143 4.352571 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 -0.799109 -1.204904 -0.626136 2 6 0 0.563826 0.094001 1.172398 3 6 0 -0.583013 -1.930681 0.677040 4 1 0 -1.276910 -2.713958 0.976791 5 6 0 0.113248 -1.257082 1.594530 6 1 0 -0.003010 -1.480169 2.653216 7 1 0 1.135909 0.593613 1.979147 8 1 0 -1.306111 -1.820446 -1.390639 9 6 0 -0.708774 0.859492 0.785928 10 6 0 -1.494592 0.138980 -0.219736 11 8 0 0.430352 -0.883236 -1.258365 12 16 0 1.603999 -0.087735 -0.344972 13 6 0 -0.732222 2.171102 0.988703 14 6 0 -2.294931 0.620748 -1.182778 15 1 0 -1.632751 2.766632 0.907815 16 1 0 -3.163533 1.233599 -1.005218 17 1 0 0.138660 2.725591 1.317512 18 1 0 -2.170884 0.267137 -2.204511 19 8 0 1.848154 1.243464 -0.848417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3474480 1.1573936 1.0115005 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 354.8813756627 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\EXO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996665 0.056845 -0.014775 -0.056648 Ang= 9.36 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) = 0.174953686769E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 1.0005 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 0.003481028 0.006192070 -0.001307376 2 6 0.006429748 0.011835973 -0.002097541 3 6 0.020371644 -0.004707271 0.009980576 4 1 -0.007666863 -0.009639701 -0.009745571 5 6 0.011935569 0.009712699 0.009608823 6 1 -0.011317365 0.003922281 -0.010814065 7 1 -0.002597923 -0.000407839 0.003153640 8 1 0.002436550 -0.001821380 0.004565624 9 6 -0.015616358 -0.006886254 -0.012015913 10 6 -0.020397257 -0.022003923 -0.008729270 11 8 -0.007241496 -0.009141144 -0.006253567 12 16 0.004163112 0.003958838 -0.008659705 13 6 0.009886810 0.013795668 0.013516952 14 6 0.019040759 0.003731657 -0.001375730 15 1 -0.006157245 -0.004617085 0.001764728 16 1 -0.012857828 0.004941080 0.006917312 17 1 0.004272121 0.003948970 0.000992920 18 1 0.010341279 -0.003669613 0.001050096 19 8 -0.008506285 0.000854975 0.009448068 ------------------------------------------------------------------- Cartesian Forces: Max 0.022003923 RMS 0.009196603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017767181 RMS 0.005291605 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= -9.61D-02 DEPred=-1.03D-01 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 1.82D+00 DXNew= 1.4270D+00 5.4695D+00 Trust test= 9.31D-01 RLast= 1.82D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00249 0.00319 0.00329 0.00524 Eigenvalues --- 0.00584 0.00777 0.01003 0.01468 0.01537 Eigenvalues --- 0.03165 0.05050 0.05549 0.06572 0.07191 Eigenvalues --- 0.08379 0.09008 0.10290 0.11424 0.12328 Eigenvalues --- 0.13242 0.13604 0.14801 0.15450 0.15983 Eigenvalues --- 0.16014 0.16065 0.17304 0.20338 0.21678 Eigenvalues --- 0.22142 0.23290 0.25808 0.26186 0.27459 Eigenvalues --- 0.27983 0.28781 0.29671 0.29778 0.31138 Eigenvalues --- 0.31459 0.31573 0.31589 0.33990 0.37208 Eigenvalues --- 0.37228 0.37230 0.37484 0.47903 0.51018 Eigenvalues --- 0.63520 RFO step: Lambda=-3.18930067D-02 EMin= 2.30133729D-03 Quartic linear search produced a step of 0.90120. Iteration 1 RMS(Cart)= 0.10358914 RMS(Int)= 0.10584734 Iteration 2 RMS(Cart)= 0.07650073 RMS(Int)= 0.05232269 Iteration 3 RMS(Cart)= 0.04261255 RMS(Int)= 0.02149691 Iteration 4 RMS(Cart)= 0.01929276 RMS(Int)= 0.01186023 Iteration 5 RMS(Cart)= 0.00111089 RMS(Int)= 0.01180787 Iteration 6 RMS(Cart)= 0.00000220 RMS(Int)= 0.01180787 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.01180787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84824 0.00370 -0.00506 0.01187 0.00813 2.85636 R2 2.08762 0.00203 -0.00373 0.01198 0.00825 2.09587 R3 2.96083 -0.00147 0.02428 -0.04696 -0.02266 2.93818 R4 2.68232 0.01005 -0.06427 0.11300 0.04648 2.72880 R5 2.80715 0.00671 -0.03117 0.06470 0.03570 2.84284 R6 2.09388 0.00018 -0.03566 0.03641 0.00074 2.09462 R7 2.89988 -0.00068 -0.05397 0.03668 -0.01635 2.88353 R8 3.49339 0.00312 0.10061 -0.06715 0.03257 3.52596 R9 2.05700 -0.00139 -0.01493 -0.00421 -0.01914 2.03786 R10 2.52142 0.01777 -0.04780 0.07352 0.02977 2.55119 R11 2.05633 -0.00023 -0.01263 0.00122 -0.01141 2.04492 R12 2.76960 0.01161 -0.05657 0.05268 -0.00261 2.76699 R13 2.50842 0.01764 -0.03231 0.06474 0.03243 2.54085 R14 2.53540 0.00234 -0.04672 0.01069 -0.03603 2.49937 R15 3.18718 0.00689 0.07066 -0.04313 0.02214 3.20932 R16 2.72878 0.01272 -0.02617 0.09217 0.06600 2.79478 R17 2.04593 -0.00076 0.01056 -0.01818 -0.00762 2.03831 R18 2.04755 -0.00032 -0.00626 0.00329 -0.00297 2.04458 R19 2.03668 -0.00016 0.00915 -0.01210 -0.00296 2.03373 R20 2.05656 -0.00076 0.01217 -0.01735 -0.00518 2.05138 A1 1.97778 -0.00105 0.01441 -0.00139 0.00774 1.98552 A2 1.82595 0.00311 -0.00188 0.01780 0.02350 1.84945 A3 1.94986 -0.00022 0.02744 -0.04997 -0.02037 1.92949 A4 2.04171 -0.00109 0.03601 -0.04678 -0.01654 2.02516 A5 1.78805 0.00093 -0.03590 0.05075 0.01452 1.80257 A6 1.88140 -0.00194 -0.04050 0.02661 -0.01278 1.86862 A7 1.93886 0.00097 0.01744 0.02410 0.03582 1.97468 A8 1.84806 0.00182 0.00922 0.00712 0.02211 1.87017 A9 1.89074 -0.00057 0.01138 -0.04461 -0.03158 1.85916 A10 1.96775 0.00167 0.02928 -0.00162 0.02103 1.98879 A11 1.92991 -0.00074 -0.01092 0.00337 -0.00810 1.92181 A12 1.88488 -0.00324 -0.05627 0.00944 -0.04494 1.83994 A13 2.08656 -0.00171 0.04871 -0.00724 -0.00408 2.08248 A14 2.01115 -0.00166 0.01053 -0.00369 0.00017 2.01132 A15 2.10199 0.00557 0.10537 0.02021 0.08255 2.18455 A16 2.00649 -0.00078 0.02018 -0.00409 0.01168 2.01817 A17 2.08903 -0.00190 0.04529 -0.00602 -0.00528 2.08375 A18 2.10569 0.00471 0.09835 0.01370 0.06962 2.17531 A19 1.95220 0.00184 0.04329 -0.01322 0.02605 1.97825 A20 2.05905 0.00564 0.04916 0.05117 0.06537 2.12442 A21 2.19090 -0.00502 0.04639 -0.02990 -0.02011 2.17079 A22 1.94083 0.00003 -0.01307 0.02665 0.00951 1.95034 A23 1.96774 0.01028 0.06300 0.07557 0.10752 2.07526 A24 2.25989 -0.00754 0.08946 -0.08187 -0.02591 2.23398 A25 2.05829 -0.00197 0.02196 -0.03187 -0.01177 2.04652 A26 1.67030 0.00326 -0.03863 0.06238 0.02050 1.69080 A27 1.86573 0.00085 -0.03522 0.05044 0.01536 1.88110 A28 1.94299 -0.00123 0.00115 -0.00968 -0.01040 1.93259 A29 2.14933 0.00049 0.04914 -0.04242 0.00584 2.15518 A30 2.13865 0.00202 -0.00067 0.02083 0.01928 2.15793 A31 1.99294 -0.00239 -0.04999 0.02801 -0.02286 1.97008 A32 2.17327 -0.00020 0.03991 -0.03069 0.00463 2.17790 A33 2.08200 0.00510 0.00911 0.04275 0.04727 2.12927 A34 2.01673 -0.00426 -0.05528 0.01916 -0.04072 1.97601 D1 -0.50751 0.00739 0.27593 0.07043 0.34090 -0.16661 D2 3.05946 0.00072 -0.02970 0.04302 0.01559 3.07504 D3 1.73588 0.00764 0.32927 0.02302 0.34311 2.07899 D4 -0.98034 0.00097 0.02365 -0.00439 0.01779 -0.96254 D5 -2.51656 0.00703 0.29402 0.04029 0.33123 -2.18533 D6 1.05041 0.00036 -0.01160 0.01287 0.00592 1.05632 D7 0.95007 0.00035 -0.01872 0.00013 -0.01510 0.93497 D8 -2.63770 0.00297 0.20151 0.01149 0.21777 -2.41994 D9 -3.12897 0.00077 0.02217 -0.01968 0.00279 -3.12618 D10 -0.43356 0.00339 0.24240 -0.00833 0.23565 -0.19790 D11 -1.12753 -0.00006 -0.02993 0.03597 0.00267 -1.12486 D12 1.56789 0.00256 0.19030 0.04732 0.23553 1.80342 D13 -0.89373 -0.00316 0.03173 -0.06268 -0.03740 -0.93112 D14 -3.01638 -0.00236 0.02178 -0.06645 -0.04488 -3.06126 D15 1.10303 -0.00067 0.02130 -0.05242 -0.02730 1.07573 D16 -3.13923 0.00027 0.01233 -0.01828 -0.00700 3.13696 D17 0.42324 -0.00585 -0.29047 -0.03041 -0.31622 0.10702 D18 1.00204 -0.00351 -0.03810 -0.03499 -0.07178 0.93026 D19 -1.71867 -0.00963 -0.34090 -0.04712 -0.38101 -2.09967 D20 -1.01622 -0.00042 0.01680 -0.02831 -0.01609 -1.03231 D21 2.54626 -0.00653 -0.28600 -0.04044 -0.32531 2.22095 D22 -0.95358 0.00183 0.04144 0.01525 0.05639 -0.89719 D23 2.58573 -0.00256 -0.19733 0.00497 -0.19802 2.38771 D24 -3.07702 -0.00158 -0.00181 -0.01833 -0.01846 -3.09548 D25 0.46228 -0.00597 -0.24058 -0.02860 -0.27287 0.18941 D26 1.06867 0.00055 0.03226 -0.02817 0.00978 1.07845 D27 -1.67521 -0.00385 -0.20651 -0.03845 -0.24463 -1.91984 D28 0.99109 0.00002 -0.02268 -0.00080 -0.01725 0.97384 D29 2.98685 0.00015 -0.04763 0.02489 -0.01640 2.97045 D30 3.11959 0.00040 -0.00052 0.00217 0.00161 3.12120 D31 -1.16783 0.00052 -0.02547 0.02786 0.00246 -1.16537 D32 -1.00306 -0.00017 -0.01042 0.00863 -0.00643 -1.00950 D33 0.99270 -0.00004 -0.03537 0.03431 -0.00558 0.98712 D34 -0.00502 0.00065 0.00529 0.02000 0.02512 0.02011 D35 2.71133 0.00508 0.28725 0.02704 0.33209 3.04342 D36 -2.71717 -0.00415 -0.27787 -0.00040 -0.29756 -3.01474 D37 -0.00083 0.00028 0.00410 0.00664 0.00940 0.00858 D38 -0.01128 -0.00026 -0.01646 0.00582 -0.01216 -0.02343 D39 -2.61114 -0.00989 -0.26026 -0.06811 -0.31649 -2.92762 D40 2.69653 0.00763 0.24523 0.03963 0.27390 2.97043 D41 0.09667 -0.00200 0.00143 -0.03430 -0.03043 0.06624 D42 -2.95431 -0.00305 -0.10860 -0.11753 -0.22404 3.10484 D43 0.11086 -0.00102 -0.14364 -0.00790 -0.14945 -0.03859 D44 0.64480 -0.01033 -0.38243 -0.13748 -0.52200 0.12279 D45 -2.57321 -0.00830 -0.41747 -0.02785 -0.44742 -3.02063 D46 2.64785 0.00954 0.37519 0.20460 0.57171 -3.06362 D47 -0.32615 0.00513 0.43616 -0.02968 0.39842 0.07228 D48 -1.04205 0.01668 0.59318 0.26661 0.86784 -0.17421 D49 2.26713 0.01228 0.65415 0.03232 0.69455 2.96168 D50 -0.06597 0.00119 -0.00649 0.03515 0.02833 -0.03764 D51 -1.99709 -0.00093 0.05061 -0.04640 0.00481 -1.99227 Item Value Threshold Converged? Maximum Force 0.017767 0.000450 NO RMS Force 0.005292 0.000300 NO Maximum Displacement 1.214659 0.001800 NO RMS Displacement 0.205275 0.001200 NO Predicted change in Energy=-4.984781D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696236 0.306113 0.050879 2 6 0 -1.478849 2.832919 0.090052 3 6 0 0.037416 1.228830 -0.895191 4 1 0 0.886387 0.854969 -1.445096 5 6 0 -0.375129 2.514207 -0.881207 6 1 0 0.098139 3.318047 -1.429711 7 1 0 -1.781884 3.898939 0.070579 8 1 0 -0.384169 -0.755220 -0.028268 9 6 0 -1.026240 2.342609 1.462316 10 6 0 -0.571069 0.950928 1.460135 11 8 0 -2.103035 0.263167 -0.272025 12 16 0 -2.923453 1.746703 -0.373277 13 6 0 -1.207054 3.080493 2.571675 14 6 0 -0.331717 0.170899 2.501076 15 1 0 -0.928336 2.748281 3.559293 16 1 0 -0.295334 0.505276 3.523367 17 1 0 -1.645343 4.069683 2.568730 18 1 0 -0.154932 -0.894668 2.392812 19 8 0 -3.935508 1.859478 0.699232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.645519 0.000000 3 C 1.511523 2.417203 0.000000 4 H 2.245859 3.444315 1.078387 0.000000 5 C 2.418176 1.504367 1.350031 2.159274 0.000000 6 H 3.448902 2.243194 2.157366 2.586179 1.082126 7 H 3.753322 1.108426 3.372247 4.322349 2.191424 8 H 1.109088 3.753274 2.205842 2.492874 3.378866 9 C 2.499674 1.525899 2.815973 3.784740 2.438338 10 C 1.554817 2.498616 2.448477 3.251730 2.822076 11 O 1.444020 2.669145 2.429480 3.265420 2.902403 12 S 2.686206 1.865856 3.050793 4.056953 2.709430 13 C 3.783191 2.508709 4.122684 5.046771 3.596550 14 C 2.480851 3.770319 3.576326 4.186168 4.114950 15 H 4.281007 3.513667 4.804564 5.649934 4.480945 16 H 3.501222 4.313500 4.489755 5.119020 4.841739 17 H 4.626536 2.775094 4.785486 5.731914 3.991868 18 H 2.686919 4.577157 3.918827 4.344550 4.731608 19 O 3.650505 2.711800 4.327128 5.371951 3.950032 6 7 8 9 10 6 H 0.000000 7 H 2.474428 0.000000 8 H 4.334531 4.860512 0.000000 9 C 3.252618 2.220381 3.497233 0.000000 10 C 3.795036 3.476738 2.271831 1.464227 0.000000 11 O 3.939250 3.665972 2.012717 2.914018 2.412533 12 S 3.565837 2.476350 3.581426 2.706274 3.086806 13 C 4.215573 2.693653 4.706330 1.344561 2.484964 14 C 5.053751 4.680661 2.694073 2.505536 1.322609 15 H 5.125275 3.771429 5.043930 2.138099 2.786500 16 H 5.709595 5.064437 3.769728 2.856212 2.128746 17 H 4.426309 2.507699 5.622690 2.142481 3.479896 18 H 5.694093 5.569417 2.435904 3.479218 2.109332 19 O 4.788542 3.031947 4.469666 3.046236 3.567056 11 12 13 14 15 11 O 0.000000 12 S 1.698298 0.000000 13 C 4.102041 3.660296 0.000000 14 C 3.291834 4.178775 3.039233 0.000000 15 H 4.715369 4.522030 1.078627 2.849329 0.000000 16 H 4.210867 4.861273 2.892869 1.076202 2.330891 17 H 4.771680 3.960455 1.081944 4.114694 1.800393 18 H 3.498149 4.721525 4.115927 1.085544 3.902552 19 O 2.617157 1.478935 3.527235 4.368667 4.244173 16 17 18 19 16 H 0.000000 17 H 3.929230 0.000000 18 H 1.804912 5.186237 0.000000 19 O 4.802131 3.691190 4.974564 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 -0.598853 -1.344410 -0.583378 2 6 0 0.517886 0.280089 1.180898 3 6 0 -0.338186 -1.944471 0.779223 4 1 0 -0.702099 -2.935733 0.998049 5 6 0 0.244357 -1.115503 1.671434 6 1 0 0.419723 -1.356691 2.711661 7 1 0 0.991714 0.926037 1.946956 8 1 0 -1.015856 -2.064627 -1.316503 9 6 0 -0.795863 0.830230 0.633380 10 6 0 -1.441098 -0.061901 -0.331883 11 8 0 0.638792 -0.924864 -1.197716 12 16 0 1.640662 0.111559 -0.299774 13 6 0 -1.200666 2.085306 0.895608 14 6 0 -2.451283 0.208477 -1.141646 15 1 0 -2.106726 2.513833 0.497040 16 1 0 -3.051570 1.100628 -1.097694 17 1 0 -0.654141 2.771328 1.529082 18 1 0 -2.750520 -0.470029 -1.934422 19 8 0 1.736347 1.437791 -0.947233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3439522 1.1195229 0.9724703 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.4383446496 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\EXO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996716 0.029842 0.006105 -0.075034 Ang= 9.29 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) = -0.264240882065E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-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 0.002384465 0.007717003 0.005589482 2 6 0.012001987 -0.001091850 0.001277643 3 6 -0.003380154 0.010635027 0.001342991 4 1 -0.001855867 -0.001569745 -0.002874040 5 6 0.000042482 -0.008433702 0.005378812 6 1 -0.003339627 0.000026430 -0.001989710 7 1 0.000483254 -0.002567803 0.001958940 8 1 -0.001193191 0.001069881 0.002752342 9 6 -0.014083611 0.017977969 0.007021109 10 6 -0.013864459 -0.013092195 -0.021929585 11 8 0.006671507 -0.001788670 -0.002572256 12 16 -0.012214566 0.002939065 0.013143279 13 6 0.004038361 -0.002058914 -0.009839266 14 6 0.007039825 -0.008767462 0.010007084 15 1 -0.000173289 -0.000781257 0.000381498 16 1 0.000139075 0.001308780 0.002340650 17 1 0.001015804 -0.000973033 -0.000581481 18 1 0.001546784 0.000574607 0.001977914 19 8 0.014741219 -0.001124134 -0.013385405 ------------------------------------------------------------------- Cartesian Forces: Max 0.021929585 RMS 0.007349352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019880295 RMS 0.003838967 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= -4.39D-02 DEPred=-4.98D-02 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 1.93D+00 DXNew= 2.4000D+00 5.8022D+00 Trust test= 8.81D-01 RLast= 1.93D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00244 0.00314 0.00436 Eigenvalues --- 0.00452 0.00459 0.00723 0.01235 0.01527 Eigenvalues --- 0.03188 0.04935 0.05193 0.06710 0.07393 Eigenvalues --- 0.08347 0.08537 0.10361 0.11533 0.12622 Eigenvalues --- 0.13656 0.15301 0.15761 0.15957 0.15990 Eigenvalues --- 0.16020 0.16076 0.18461 0.20576 0.22231 Eigenvalues --- 0.24161 0.24745 0.25877 0.27363 0.27520 Eigenvalues --- 0.28369 0.28829 0.29760 0.30203 0.31176 Eigenvalues --- 0.31461 0.31579 0.31659 0.34322 0.37207 Eigenvalues --- 0.37229 0.37240 0.37510 0.49453 0.50700 Eigenvalues --- 0.63650 RFO step: Lambda=-1.03491848D-02 EMin= 2.29909770D-03 Quartic linear search produced a step of 0.16588. Iteration 1 RMS(Cart)= 0.06092078 RMS(Int)= 0.00498349 Iteration 2 RMS(Cart)= 0.00634476 RMS(Int)= 0.00279334 Iteration 3 RMS(Cart)= 0.00002892 RMS(Int)= 0.00279325 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00279325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85636 0.00005 0.00135 0.00161 0.00364 2.86000 R2 2.09587 -0.00156 0.00137 -0.00489 -0.00352 2.09235 R3 2.93818 -0.00870 -0.00376 -0.03075 -0.03354 2.90464 R4 2.72880 -0.00581 0.00771 -0.02585 -0.01878 2.71002 R5 2.84284 -0.00610 0.00592 -0.02767 -0.02278 2.82006 R6 2.09462 -0.00264 0.00012 -0.01421 -0.01409 2.08053 R7 2.88353 -0.00810 -0.00271 -0.04063 -0.04346 2.84007 R8 3.52596 -0.00300 0.00540 0.00868 0.01432 3.54027 R9 2.03786 0.00055 -0.00318 -0.00082 -0.00400 2.03386 R10 2.55119 -0.00836 0.00494 -0.03287 -0.02837 2.52282 R11 2.04492 -0.00043 -0.00189 -0.00328 -0.00518 2.03975 R12 2.76699 0.01132 -0.00043 0.03031 0.03096 2.79795 R13 2.54085 -0.01103 0.00538 -0.04023 -0.03485 2.50600 R14 2.49937 0.01691 -0.00598 0.07006 0.06408 2.56345 R15 3.20932 -0.00001 0.00367 0.01173 0.01462 3.22394 R16 2.79478 -0.01988 0.01095 -0.04797 -0.03703 2.75776 R17 2.03831 0.00055 -0.00126 0.00248 0.00122 2.03953 R18 2.04458 -0.00130 -0.00049 -0.00521 -0.00570 2.03887 R19 2.03373 0.00263 -0.00049 0.00874 0.00825 2.04198 R20 2.05138 -0.00051 -0.00086 -0.00037 -0.00123 2.05015 A1 1.98552 0.00170 0.00128 0.01067 0.01050 1.99602 A2 1.84945 0.00288 0.00390 0.03836 0.04371 1.89317 A3 1.92949 -0.00311 -0.00338 -0.02230 -0.02542 1.90408 A4 2.02516 -0.00214 -0.00274 -0.01658 -0.02105 2.00412 A5 1.80257 -0.00058 0.00241 -0.00383 -0.00133 1.80124 A6 1.86862 0.00085 -0.00212 -0.01146 -0.01250 1.85612 A7 1.97468 0.00043 0.00594 0.00909 0.01391 1.98859 A8 1.87017 0.00381 0.00367 0.03443 0.03941 1.90958 A9 1.85916 -0.00297 -0.00524 -0.02219 -0.02664 1.83251 A10 1.98879 -0.00188 0.00349 -0.01020 -0.00814 1.98064 A11 1.92181 0.00071 -0.00134 0.00241 0.00102 1.92283 A12 1.83994 -0.00021 -0.00746 -0.01587 -0.02393 1.81602 A13 2.08248 -0.00074 -0.00068 -0.01136 -0.01814 2.06435 A14 2.01132 0.00073 0.00003 0.00469 0.00429 2.01561 A15 2.18455 0.00007 0.01369 0.01108 0.01868 2.20323 A16 2.01817 0.00182 0.00194 0.00589 0.00613 2.02430 A17 2.08375 -0.00207 -0.00088 -0.01556 -0.02148 2.06227 A18 2.17531 0.00033 0.01155 0.01461 0.02119 2.19650 A19 1.97825 -0.00185 0.00432 -0.00407 0.00097 1.97922 A20 2.12442 -0.00003 0.01084 0.00516 0.00944 2.13385 A21 2.17079 0.00222 -0.00334 0.00881 -0.00103 2.16975 A22 1.95034 -0.00160 0.00158 -0.00278 -0.00492 1.94542 A23 2.07526 0.00615 0.01784 0.04774 0.05293 2.12818 A24 2.23398 -0.00377 -0.00430 -0.00739 -0.02440 2.20958 A25 2.04652 -0.00074 -0.00195 -0.01318 -0.01681 2.02971 A26 1.69080 0.00003 0.00340 0.00356 0.00646 1.69726 A27 1.88110 -0.00159 0.00255 -0.01328 -0.01038 1.87072 A28 1.93259 0.00040 -0.00173 -0.00046 -0.00228 1.93031 A29 2.15518 -0.00029 0.00097 0.00461 0.00543 2.16061 A30 2.15793 -0.00039 0.00320 -0.00157 0.00148 2.15941 A31 1.97008 0.00067 -0.00379 -0.00304 -0.00698 1.96311 A32 2.17790 -0.00210 0.00077 -0.00793 -0.00867 2.16923 A33 2.12927 0.00319 0.00784 0.02505 0.03139 2.16066 A34 1.97601 -0.00109 -0.00675 -0.01665 -0.02491 1.95110 D1 -0.16661 0.00126 0.05655 0.06162 0.11705 -0.04956 D2 3.07504 0.00063 0.00259 0.01539 0.01905 3.09410 D3 2.07899 0.00196 0.05692 0.07802 0.13314 2.21213 D4 -0.96254 0.00133 0.00295 0.03180 0.03515 -0.92739 D5 -2.18533 0.00301 0.05495 0.07466 0.12920 -2.05613 D6 1.05632 0.00237 0.00098 0.02843 0.03121 1.08753 D7 0.93497 -0.00371 -0.00250 -0.06125 -0.06415 0.87082 D8 -2.41994 -0.00080 0.03612 0.10422 0.14586 -2.27408 D9 -3.12618 -0.00062 0.00046 -0.02724 -0.02899 3.12801 D10 -0.19790 0.00229 0.03909 0.13823 0.18102 -0.01688 D11 -1.12486 -0.00197 0.00044 -0.04911 -0.05020 -1.17507 D12 1.80342 0.00093 0.03907 0.11636 0.15981 1.96322 D13 -0.93112 -0.00047 -0.00620 -0.02795 -0.03459 -0.96571 D14 -3.06126 -0.00054 -0.00744 -0.02689 -0.03340 -3.09466 D15 1.07573 0.00182 -0.00453 -0.00032 -0.00284 1.07290 D16 3.13696 -0.00053 -0.00116 -0.00466 -0.00586 3.13110 D17 0.10702 -0.00131 -0.05246 -0.05175 -0.10247 0.00456 D18 0.93026 -0.00130 -0.01191 -0.02396 -0.03700 0.89326 D19 -2.09967 -0.00207 -0.06320 -0.07106 -0.13361 -2.23328 D20 -1.03231 -0.00141 -0.00267 -0.01121 -0.01442 -1.04673 D21 2.22095 -0.00218 -0.05396 -0.05831 -0.11103 2.10992 D22 -0.89719 0.00219 0.00935 0.00120 0.01134 -0.88584 D23 2.38771 -0.00046 -0.03285 -0.07186 -0.10437 2.28334 D24 -3.09548 0.00002 -0.00306 -0.03005 -0.03261 -3.12809 D25 0.18941 -0.00264 -0.04526 -0.10311 -0.14833 0.04109 D26 1.07845 0.00038 0.00162 -0.01624 -0.01344 1.06501 D27 -1.91984 -0.00227 -0.04058 -0.08930 -0.12916 -2.04900 D28 0.97384 0.00076 -0.00286 -0.00193 -0.00351 0.97033 D29 2.97045 0.00076 -0.00272 -0.00467 -0.00628 2.96417 D30 3.12120 -0.00017 0.00027 -0.00339 -0.00264 3.11856 D31 -1.16537 -0.00017 0.00041 -0.00613 -0.00541 -1.17078 D32 -1.00950 -0.00217 -0.00107 -0.02417 -0.02629 -1.03579 D33 0.98712 -0.00217 -0.00093 -0.02691 -0.02907 0.95805 D34 0.02011 0.00014 0.00417 0.00622 0.01035 0.03046 D35 3.04342 0.00079 0.05509 0.05389 0.11226 -3.12750 D36 -3.01474 -0.00049 -0.04936 -0.04159 -0.09414 -3.10887 D37 0.00858 0.00017 0.00156 0.00608 0.00777 0.01635 D38 -0.02343 0.00010 -0.00202 0.03581 0.03313 0.00970 D39 -2.92762 -0.00468 -0.05250 -0.15680 -0.20078 -3.12840 D40 2.97043 0.00261 0.04544 0.11074 0.15261 3.12304 D41 0.06624 -0.00218 -0.00505 -0.08187 -0.08130 -0.01506 D42 3.10484 0.00085 -0.03716 0.05721 0.01967 3.12451 D43 -0.03859 0.00078 -0.02479 0.05997 0.03480 -0.00379 D44 0.12279 -0.00173 -0.08659 -0.02301 -0.10922 0.01357 D45 -3.02063 -0.00180 -0.07422 -0.02026 -0.09410 -3.11473 D46 -3.06362 -0.00216 0.09484 -0.21419 -0.11991 3.09966 D47 0.07228 -0.00079 0.06609 -0.10248 -0.03703 0.03525 D48 -0.17421 0.00190 0.14396 -0.01615 0.12845 -0.04576 D49 2.96168 0.00327 0.11521 0.09555 0.21132 -3.11018 D50 -0.03764 0.00060 0.00470 0.02271 0.02787 -0.00977 D51 -1.99227 0.00224 0.00080 0.03590 0.03706 -1.95521 Item Value Threshold Converged? Maximum Force 0.019880 0.000450 NO RMS Force 0.003839 0.000300 NO Maximum Displacement 0.281148 0.001800 NO RMS Displacement 0.061022 0.001200 NO Predicted change in Energy=-7.318697D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716741 0.310224 0.045445 2 6 0 -1.464936 2.841693 0.109060 3 6 0 0.035419 1.248451 -0.873527 4 1 0 0.829849 0.843639 -1.476327 5 6 0 -0.365342 2.521634 -0.847730 6 1 0 0.043634 3.325251 -1.441037 7 1 0 -1.761618 3.901935 0.110166 8 1 0 -0.401383 -0.748774 -0.025400 9 6 0 -1.109224 2.317945 1.472098 10 6 0 -0.693084 0.897029 1.465896 11 8 0 -2.094208 0.269046 -0.351386 12 16 0 -2.903408 1.768942 -0.429226 13 6 0 -1.199552 3.065781 2.563509 14 6 0 -0.331027 0.155603 2.542626 15 1 0 -0.965342 2.710856 3.555476 16 1 0 -0.265135 0.538389 3.550971 17 1 0 -1.526885 4.093847 2.559832 18 1 0 -0.006155 -0.877735 2.482114 19 8 0 -3.921210 1.857899 0.612813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.640488 0.000000 3 C 1.513448 2.398950 0.000000 4 H 2.234337 3.430992 1.076271 0.000000 5 C 2.410721 1.492311 1.335017 2.153899 0.000000 6 H 3.446475 2.216397 2.152960 2.603416 1.079387 7 H 3.741169 1.100970 3.352308 4.311129 2.184578 8 H 1.107225 3.747089 2.213374 2.481311 3.372402 9 C 2.494058 1.502903 2.820635 3.824499 2.444678 10 C 1.537070 2.493688 2.475301 3.313436 2.845983 11 O 1.434080 2.688216 2.401495 3.185241 2.882619 12 S 2.671083 1.873432 3.017452 3.986203 2.680200 13 C 3.763887 2.478904 4.079345 5.037525 3.553667 14 C 2.531520 3.797772 3.605371 4.239459 4.134464 15 H 4.259713 3.484896 4.770348 5.659351 4.447924 16 H 3.541853 4.311784 4.491180 5.154211 4.826165 17 H 4.614573 2.752819 4.724937 5.692858 3.928424 18 H 2.802416 4.646889 3.972748 4.396737 4.772063 19 O 3.603585 2.693491 4.270310 5.288269 3.901016 6 7 8 9 10 6 H 0.000000 7 H 2.449027 0.000000 8 H 4.335868 4.847444 0.000000 9 C 3.290913 2.188493 3.485442 0.000000 10 C 3.858663 3.465434 2.240028 1.480612 0.000000 11 O 3.885628 3.677164 2.001970 2.914323 2.379081 12 S 3.482947 2.478767 3.572409 2.671242 3.039285 13 C 4.201098 2.652162 4.678713 1.326120 2.482891 14 C 5.104568 4.690252 2.723528 2.535221 1.356519 15 H 5.134263 3.731339 5.010965 2.124981 2.780366 16 H 5.725564 5.039052 3.803391 2.863742 2.158541 17 H 4.366260 2.468359 5.603674 2.124014 3.480167 18 H 5.749669 5.617209 2.541744 3.528351 2.157396 19 O 4.700150 3.015721 4.426200 2.976118 3.474452 11 12 13 14 15 11 O 0.000000 12 S 1.706034 0.000000 13 C 4.137481 3.679861 0.000000 14 C 3.390720 4.248754 3.037089 0.000000 15 H 4.743453 4.530028 1.079271 2.820911 0.000000 16 H 4.318153 4.931198 2.869830 1.080568 2.282525 17 H 4.840057 4.029202 1.078926 4.115840 1.794241 18 H 3.701864 4.886193 4.120939 1.084892 3.866540 19 O 2.606160 1.459342 3.559720 4.417171 4.257224 16 17 18 19 16 H 0.000000 17 H 3.900724 0.000000 18 H 1.793024 5.199547 0.000000 19 O 4.872449 3.810923 5.128902 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 -0.505567 -1.391337 -0.521305 2 6 0 0.489927 0.383192 1.161615 3 6 0 -0.191691 -1.898292 0.869739 4 1 0 -0.404476 -2.928542 1.097041 5 6 0 0.330147 -0.997327 1.705333 6 1 0 0.626569 -1.179879 2.727040 7 1 0 0.913100 1.100646 1.881559 8 1 0 -0.892931 -2.164596 -1.212656 9 6 0 -0.810071 0.836079 0.558611 10 6 0 -1.386695 -0.138183 -0.395606 11 8 0 0.710841 -0.967890 -1.151886 12 16 0 1.633076 0.195016 -0.310644 13 6 0 -1.350838 2.012817 0.844015 14 6 0 -2.537326 0.003553 -1.099953 15 1 0 -2.274497 2.369099 0.414198 16 1 0 -3.203649 0.849822 -1.013526 17 1 0 -0.909879 2.725800 1.523199 18 1 0 -2.933111 -0.754049 -1.768073 19 8 0 1.629453 1.467693 -1.024760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3618038 1.1128111 0.9723501 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8510573455 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\EXO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999175 0.022843 -0.006092 -0.033017 Ang= 4.65 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) = -0.304863611390E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-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 0.001579291 0.000050311 0.010528070 2 6 -0.000039361 -0.001364189 -0.003453559 3 6 0.001754888 -0.008571021 0.000061759 4 1 0.001355424 -0.000567307 -0.002023489 5 6 -0.003049335 0.007462713 -0.000411071 6 1 0.001245724 0.001185831 -0.001754891 7 1 -0.000638372 0.001935003 0.000334899 8 1 0.000672242 -0.000603830 0.000942517 9 6 -0.000260586 -0.007996363 -0.000918618 10 6 0.011025010 -0.020067246 0.017322431 11 8 -0.003125945 0.000758087 -0.005815703 12 16 -0.004451240 -0.000231169 0.001664338 13 6 -0.000375681 0.008369558 0.011164968 14 6 -0.000982562 0.015551815 -0.023550142 15 1 0.000042885 -0.000708714 0.001120470 16 1 -0.003284376 0.001365471 -0.001251952 17 1 -0.000197243 0.001274427 0.000092560 18 1 -0.003350355 0.002258405 -0.001838991 19 8 0.002079591 -0.000101784 -0.002213596 ------------------------------------------------------------------- Cartesian Forces: Max 0.023550142 RMS 0.006327240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033660043 RMS 0.004015974 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.06D-03 DEPred=-7.32D-03 R= 5.55D-01 TightC=F SS= 1.41D+00 RLast= 6.75D-01 DXNew= 4.0363D+00 2.0262D+00 Trust test= 5.55D-01 RLast= 6.75D-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 0.00257 0.00367 0.00408 Eigenvalues --- 0.00443 0.00467 0.00714 0.01239 0.01353 Eigenvalues --- 0.03238 0.04765 0.04950 0.06924 0.07622 Eigenvalues --- 0.07761 0.08579 0.10142 0.11726 0.12628 Eigenvalues --- 0.13721 0.15388 0.15950 0.15998 0.16002 Eigenvalues --- 0.16033 0.16092 0.18467 0.20789 0.22616 Eigenvalues --- 0.23973 0.24914 0.25915 0.27465 0.28078 Eigenvalues --- 0.28430 0.28711 0.29756 0.31061 0.31457 Eigenvalues --- 0.31578 0.31601 0.33464 0.37092 0.37167 Eigenvalues --- 0.37224 0.37358 0.44022 0.49606 0.54550 Eigenvalues --- 0.63629 RFO step: Lambda=-4.04803145D-03 EMin= 2.30447789D-03 Quartic linear search produced a step of -0.22990. Iteration 1 RMS(Cart)= 0.03273447 RMS(Int)= 0.00392966 Iteration 2 RMS(Cart)= 0.00301927 RMS(Int)= 0.00281207 Iteration 3 RMS(Cart)= 0.00002002 RMS(Int)= 0.00281201 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00281201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86000 0.00049 -0.00084 0.00115 0.00017 2.86018 R2 2.09235 0.00071 0.00081 -0.00192 -0.00111 2.09124 R3 2.90464 -0.00424 0.00771 -0.02761 -0.02015 2.88449 R4 2.71002 0.00489 0.00432 -0.00662 -0.00223 2.70779 R5 2.82006 0.00187 0.00524 -0.01116 -0.00569 2.81437 R6 2.08053 0.00204 0.00324 -0.00474 -0.00150 2.07903 R7 2.84007 0.00695 0.00999 -0.00969 0.00038 2.84045 R8 3.54027 0.00230 -0.00329 0.01615 0.01287 3.55314 R9 2.03386 0.00235 0.00092 0.00414 0.00506 2.03891 R10 2.52282 0.00816 0.00652 -0.00269 0.00395 2.52676 R11 2.03975 0.00232 0.00119 0.00249 0.00368 2.04343 R12 2.79795 0.00218 -0.00712 0.01998 0.01262 2.81057 R13 2.50600 0.01526 0.00801 0.01307 0.02108 2.52709 R14 2.56345 -0.03366 -0.01473 -0.05588 -0.07061 2.49284 R15 3.22394 0.00073 -0.00336 0.01191 0.00869 3.23262 R16 2.75776 -0.00304 0.00851 -0.04111 -0.03260 2.72516 R17 2.03953 0.00127 -0.00028 0.00445 0.00417 2.04370 R18 2.03887 0.00127 0.00131 -0.00037 0.00094 2.03982 R19 2.04198 -0.00088 -0.00190 0.00397 0.00207 2.04405 R20 2.05015 -0.00305 0.00028 -0.00551 -0.00523 2.04492 A1 1.99602 -0.00050 -0.00241 0.00712 0.00488 2.00090 A2 1.89317 0.00070 -0.01005 0.02149 0.01134 1.90451 A3 1.90408 -0.00197 0.00584 -0.02679 -0.02106 1.88301 A4 2.00412 -0.00041 0.00484 -0.01575 -0.01066 1.99345 A5 1.80124 0.00079 0.00031 -0.00097 -0.00060 1.80064 A6 1.85612 0.00139 0.00287 0.01225 0.01497 1.87109 A7 1.98859 -0.00007 -0.00320 0.00594 0.00282 1.99140 A8 1.90958 0.00048 -0.00906 0.02795 0.01884 1.92842 A9 1.83251 -0.00103 0.00613 -0.01750 -0.01158 1.82093 A10 1.98064 -0.00031 0.00187 -0.01012 -0.00817 1.97247 A11 1.92283 -0.00027 -0.00023 -0.00145 -0.00163 1.92120 A12 1.81602 0.00126 0.00550 -0.00684 -0.00119 1.81483 A13 2.06435 0.00093 0.00417 -0.00298 0.00165 2.06600 A14 2.01561 -0.00084 -0.00099 -0.00290 -0.00400 2.01161 A15 2.20323 -0.00009 -0.00429 0.00597 0.00215 2.20537 A16 2.02430 -0.00092 -0.00141 0.00233 0.00115 2.02545 A17 2.06227 0.00127 0.00494 -0.00640 -0.00117 2.06110 A18 2.19650 -0.00035 -0.00487 0.00469 0.00012 2.19662 A19 1.97922 -0.00338 -0.00022 -0.01144 -0.01211 1.96711 A20 2.13385 0.00179 -0.00217 0.00557 0.00381 2.13766 A21 2.16975 0.00159 0.00024 0.00780 0.00846 2.17821 A22 1.94542 0.00386 0.00113 0.00593 0.00781 1.95323 A23 2.12818 -0.00104 -0.01217 0.01456 0.00453 2.13271 A24 2.20958 -0.00283 0.00561 -0.02025 -0.01256 2.19702 A25 2.02971 0.00034 0.00387 -0.00373 0.00023 2.02994 A26 1.69726 0.00034 -0.00148 -0.00418 -0.00563 1.69162 A27 1.87072 0.00024 0.00239 -0.00642 -0.00410 1.86661 A28 1.93031 -0.00058 0.00053 0.00190 0.00245 1.93276 A29 2.16061 -0.00039 -0.00125 0.00230 0.00106 2.16166 A30 2.15941 0.00032 -0.00034 0.00076 0.00042 2.15982 A31 1.96311 0.00007 0.00160 -0.00317 -0.00156 1.96154 A32 2.16923 -0.00187 0.00199 -0.00561 -0.01977 2.14946 A33 2.16066 -0.00129 -0.00722 0.01568 -0.00769 2.15297 A34 1.95110 0.00338 0.00573 0.00979 -0.00119 1.94991 D1 -0.04956 0.00026 -0.02691 0.06100 0.03418 -0.01538 D2 3.09410 0.00046 -0.00438 0.01623 0.01168 3.10577 D3 2.21213 -0.00010 -0.03061 0.06385 0.03345 2.24559 D4 -0.92739 0.00010 -0.00808 0.01907 0.01095 -0.91644 D5 -2.05613 0.00087 -0.02970 0.07570 0.04590 -2.01023 D6 1.08753 0.00107 -0.00717 0.03092 0.02340 1.11093 D7 0.87082 0.00103 0.01475 -0.01136 0.00349 0.87432 D8 -2.27408 0.00012 -0.03353 0.06287 0.02855 -2.24553 D9 3.12801 0.00062 0.00666 0.00434 0.01135 3.13936 D10 -0.01688 -0.00028 -0.04162 0.07856 0.03640 0.01952 D11 -1.17507 0.00225 0.01154 0.00270 0.01441 -1.16066 D12 1.96322 0.00135 -0.03674 0.07692 0.03947 2.00269 D13 -0.96571 -0.00230 0.00795 -0.03463 -0.02656 -0.99228 D14 -3.09466 -0.00119 0.00768 -0.02919 -0.02172 -3.11638 D15 1.07290 -0.00173 0.00065 -0.01637 -0.01609 1.05681 D16 3.13110 -0.00024 0.00135 -0.00158 -0.00019 3.13091 D17 0.00456 -0.00002 0.02356 -0.04349 -0.02014 -0.01559 D18 0.89326 -0.00017 0.00851 -0.01617 -0.00747 0.88579 D19 -2.23328 0.00005 0.03072 -0.05807 -0.02743 -2.26071 D20 -1.04673 -0.00131 0.00331 -0.01177 -0.00837 -1.05510 D21 2.10992 -0.00109 0.02553 -0.05368 -0.02832 2.08159 D22 -0.88584 0.00006 -0.00261 0.02427 0.02140 -0.86444 D23 2.28334 -0.00009 0.02400 -0.05033 -0.02643 2.25690 D24 -3.12809 0.00001 0.00750 0.00097 0.00831 -3.11978 D25 0.04109 -0.00014 0.03410 -0.07363 -0.03953 0.00156 D26 1.06501 -0.00031 0.00309 0.01256 0.01537 1.08038 D27 -2.04900 -0.00046 0.02969 -0.06205 -0.03246 -2.08146 D28 0.97033 0.00124 0.00081 0.00070 0.00134 0.97167 D29 2.96417 0.00081 0.00144 -0.00069 0.00066 2.96482 D30 3.11856 0.00036 0.00061 -0.00370 -0.00320 3.11536 D31 -1.17078 -0.00007 0.00124 -0.00509 -0.00389 -1.17467 D32 -1.03579 0.00060 0.00604 -0.02050 -0.01442 -1.05021 D33 0.95805 0.00017 0.00668 -0.02189 -0.01511 0.94294 D34 0.03046 -0.00021 -0.00238 -0.00256 -0.00494 0.02552 D35 -3.12750 -0.00043 -0.02581 0.04291 0.01676 -3.11074 D36 -3.10887 0.00000 0.02164 -0.05143 -0.02953 -3.13840 D37 0.01635 -0.00022 -0.00179 -0.00596 -0.00782 0.00852 D38 0.00970 -0.00048 -0.00762 -0.01070 -0.01811 -0.00841 D39 -3.12840 0.00047 0.04616 -0.08924 -0.04432 3.11046 D40 3.12304 -0.00032 -0.03509 0.06564 0.03094 -3.12920 D41 -0.01506 0.00063 0.01869 -0.01291 0.00473 -0.01033 D42 3.12451 -0.00021 -0.00452 0.02282 0.01852 -3.14016 D43 -0.00379 -0.00011 -0.00800 0.03339 0.02561 0.02182 D44 0.01357 -0.00030 0.02511 -0.05977 -0.03488 -0.02131 D45 -3.11473 -0.00020 0.02163 -0.04920 -0.02779 3.14067 D46 3.09966 0.00263 0.02757 0.12596 0.15189 -3.03163 D47 0.03525 -0.00133 0.00851 -0.22206 -0.21163 -0.17639 D48 -0.04576 0.00160 -0.02953 0.21207 0.18063 0.13487 D49 -3.11018 -0.00237 -0.04858 -0.13595 -0.18290 2.99011 D50 -0.00977 0.00065 -0.00641 0.02251 0.01597 0.00621 D51 -1.95521 0.00039 -0.00852 0.03097 0.02238 -1.93284 Item Value Threshold Converged? Maximum Force 0.033660 0.000450 NO RMS Force 0.004016 0.000300 NO Maximum Displacement 0.176352 0.001800 NO RMS Displacement 0.034029 0.001200 NO Predicted change in Energy=-2.870488D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696187 0.311091 0.054854 2 6 0 -1.460870 2.834281 0.120390 3 6 0 0.037539 1.249574 -0.878795 4 1 0 0.812107 0.842750 -1.510195 5 6 0 -0.372523 2.521852 -0.847034 6 1 0 0.011518 3.326582 -1.458758 7 1 0 -1.765901 3.891303 0.127417 8 1 0 -0.373085 -0.745613 -0.005389 9 6 0 -1.115398 2.313248 1.487316 10 6 0 -0.675685 0.892606 1.466002 11 8 0 -2.066148 0.257835 -0.361773 12 16 0 -2.896756 1.751771 -0.428888 13 6 0 -1.181713 3.075322 2.584201 14 6 0 -0.281600 0.189505 2.510277 15 1 0 -0.937313 2.724165 3.577456 16 1 0 -0.353169 0.550291 3.527484 17 1 0 -1.502883 4.105850 2.579914 18 1 0 -0.099477 -0.876612 2.475355 19 8 0 -3.898804 1.825852 0.605538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.637333 0.000000 3 C 1.513540 2.398937 0.000000 4 H 2.237631 3.433865 1.078947 0.000000 5 C 2.409487 1.489302 1.337106 2.159286 0.000000 6 H 3.447471 2.214496 2.156617 2.610174 1.081334 7 H 3.737308 1.100176 3.353147 4.315272 2.183220 8 H 1.106638 3.743627 2.216353 2.488377 3.374122 9 C 2.497263 1.503102 2.838864 3.855219 2.458571 10 C 1.526407 2.489435 2.476729 3.327726 2.845433 11 O 1.432901 2.690152 2.382510 3.153625 2.868731 12 S 2.674335 1.880240 3.010765 3.968779 2.672007 13 C 3.778135 2.491264 4.100277 5.071861 3.568542 14 C 2.493144 3.754607 3.565305 4.217478 4.088967 15 H 4.276657 3.498220 4.794052 5.699508 4.464979 16 H 3.497719 4.248753 4.478498 5.178959 4.798316 17 H 4.628918 2.769100 4.742772 5.721538 3.940906 18 H 2.761436 4.601085 3.973633 4.435291 4.760503 19 O 3.585319 2.682503 4.246191 5.256948 3.876730 6 7 8 9 10 6 H 0.000000 7 H 2.448281 0.000000 8 H 4.340850 4.843405 0.000000 9 C 3.313025 2.182370 3.483652 0.000000 10 C 3.866614 3.460139 2.222683 1.487288 0.000000 11 O 3.864878 3.678525 2.000095 2.923659 2.382662 12 S 3.463917 2.483124 3.575639 2.675880 3.043341 13 C 4.222848 2.653844 4.686086 1.337277 2.504133 14 C 5.067584 4.645910 2.685403 2.500390 1.319153 15 H 5.160101 3.735176 5.019412 2.137581 2.807365 16 H 5.718688 4.971783 3.763104 2.802016 2.114451 17 H 4.383097 2.475874 5.612213 2.134792 3.499999 18 H 5.758160 5.569811 2.499222 3.490491 2.116824 19 O 4.669489 3.007318 4.406400 2.960142 3.464079 11 12 13 14 15 11 O 0.000000 12 S 1.710631 0.000000 13 C 4.171237 3.711046 0.000000 14 C 3.382003 4.233013 3.023839 0.000000 15 H 4.782737 4.564620 1.081479 2.827248 0.000000 16 H 4.259829 4.854510 2.819937 1.081665 2.251544 17 H 4.876270 4.066627 1.079424 4.102942 1.795553 18 H 3.633739 4.813294 4.098886 1.082125 3.857745 19 O 2.598653 1.442090 3.585926 4.403388 4.290652 16 17 18 19 16 H 0.000000 17 H 3.855091 0.000000 18 H 1.790918 5.177394 0.000000 19 O 4.768265 3.851882 5.023387 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 -0.462618 -1.411770 -0.499249 2 6 0 0.454035 0.427503 1.153732 3 6 0 -0.130962 -1.885091 0.899599 4 1 0 -0.278989 -2.927168 1.136856 5 6 0 0.348795 -0.945477 1.721068 6 1 0 0.665180 -1.099565 2.743536 7 1 0 0.842191 1.176738 1.859686 8 1 0 -0.825087 -2.204662 -1.180855 9 6 0 -0.846071 0.835799 0.519436 10 6 0 -1.379510 -0.194626 -0.410990 11 8 0 0.755578 -0.980739 -1.118457 12 16 0 1.630483 0.241025 -0.301087 13 6 0 -1.448352 1.996495 0.799353 14 6 0 -2.514824 -0.120024 -1.078568 15 1 0 -2.383720 2.311827 0.357482 16 1 0 -3.127358 0.771062 -1.106244 17 1 0 -1.045832 2.732432 1.478713 18 1 0 -2.801203 -0.826870 -1.846261 19 8 0 1.587439 1.479857 -1.038018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3665282 1.1184130 0.9728341 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 353.2844069772 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\EXO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 0.010632 0.004834 -0.016600 Ang= 2.33 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) = -0.299083845433E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-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 0.002195977 -0.001069058 0.002235423 2 6 -0.003502853 -0.000860961 -0.001481008 3 6 0.002838191 -0.006257534 -0.000794275 4 1 0.000688210 0.000339358 -0.000610475 5 6 -0.001050619 0.005368254 -0.001376193 6 1 0.001345414 0.000375425 -0.000947785 7 1 -0.000697339 0.002404059 -0.000127749 8 1 0.001260702 -0.001363510 -0.000106589 9 6 0.004489864 0.001226386 0.006169152 10 6 0.000354808 0.013961690 -0.014852623 11 8 -0.006091523 0.001326761 -0.004719872 12 16 0.008323868 -0.001591025 -0.007613856 13 6 -0.000568728 -0.001422054 -0.000689695 14 6 -0.013435854 -0.015440033 0.017624494 15 1 -0.000095637 -0.000663837 -0.000833431 16 1 0.006138943 0.002326126 0.001092954 17 1 -0.000132135 0.000208814 -0.000536246 18 1 0.007496144 0.000669733 -0.001049476 19 8 -0.009557434 0.000461406 0.008617249 ------------------------------------------------------------------- Cartesian Forces: Max 0.017624494 RMS 0.005599797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020678610 RMS 0.002954745 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 8 7 DE= 5.78D-04 DEPred=-2.87D-03 R=-2.01D-01 Trust test=-2.01D-01 RLast= 4.12D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54339. Iteration 1 RMS(Cart)= 0.01905193 RMS(Int)= 0.00108615 Iteration 2 RMS(Cart)= 0.00084916 RMS(Int)= 0.00069585 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00069585 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86018 0.00124 -0.00009 0.00000 -0.00009 2.86009 R2 2.09124 0.00168 0.00060 0.00000 0.00060 2.09185 R3 2.88449 0.00341 0.01095 0.00000 0.01096 2.89545 R4 2.70779 0.00662 0.00121 0.00000 0.00122 2.70901 R5 2.81437 0.00312 0.00309 0.00000 0.00309 2.81746 R6 2.07903 0.00250 0.00082 0.00000 0.00082 2.07985 R7 2.84045 0.00474 -0.00020 0.00000 -0.00021 2.84024 R8 3.55314 0.00170 -0.00699 0.00000 -0.00700 3.54613 R9 2.03891 0.00072 -0.00275 0.00000 -0.00275 2.03617 R10 2.52676 0.00571 -0.00215 0.00000 -0.00214 2.52463 R11 2.04343 0.00129 -0.00200 0.00000 -0.00200 2.04143 R12 2.81057 0.00020 -0.00686 0.00000 -0.00686 2.80371 R13 2.52709 -0.00272 -0.01146 0.00000 -0.01146 2.51563 R14 2.49284 0.02068 0.03837 0.00000 0.03837 2.53121 R15 3.23262 -0.00029 -0.00472 0.00000 -0.00472 3.22790 R16 2.72516 0.01285 0.01772 0.00000 0.01772 2.74287 R17 2.04370 -0.00057 -0.00227 0.00000 -0.00227 2.04143 R18 2.03982 0.00024 -0.00051 0.00000 -0.00051 2.03930 R19 2.04405 0.00140 -0.00113 0.00000 -0.00113 2.04292 R20 2.04492 0.00064 0.00284 0.00000 0.00284 2.04776 A1 2.00090 -0.00089 -0.00265 0.00000 -0.00264 1.99825 A2 1.90451 0.00028 -0.00616 0.00000 -0.00617 1.89833 A3 1.88301 -0.00088 0.01145 0.00000 0.01147 1.89448 A4 1.99345 0.00010 0.00579 0.00000 0.00580 1.99925 A5 1.80064 0.00088 0.00032 0.00000 0.00031 1.80095 A6 1.87109 0.00056 -0.00814 0.00000 -0.00816 1.86293 A7 1.99140 -0.00007 -0.00153 0.00000 -0.00152 1.98989 A8 1.92842 -0.00056 -0.01024 0.00000 -0.01027 1.91816 A9 1.82093 0.00006 0.00629 0.00000 0.00630 1.82723 A10 1.97247 0.00015 0.00444 0.00000 0.00447 1.97694 A11 1.92120 -0.00027 0.00089 0.00000 0.00088 1.92209 A12 1.81483 0.00077 0.00064 0.00000 0.00064 1.81547 A13 2.06600 0.00096 -0.00090 0.00000 -0.00088 2.06512 A14 2.01161 -0.00058 0.00218 0.00000 0.00220 2.01381 A15 2.20537 -0.00039 -0.00117 0.00000 -0.00115 2.20423 A16 2.02545 -0.00065 -0.00063 0.00000 -0.00061 2.02485 A17 2.06110 0.00138 0.00064 0.00000 0.00065 2.06175 A18 2.19662 -0.00073 -0.00007 0.00000 -0.00005 2.19657 A19 1.96711 0.00009 0.00658 0.00000 0.00663 1.97375 A20 2.13766 0.00039 -0.00207 0.00000 -0.00196 2.13570 A21 2.17821 -0.00047 -0.00460 0.00000 -0.00449 2.17372 A22 1.95323 0.00035 -0.00424 0.00000 -0.00423 1.94899 A23 2.13271 0.00033 -0.00246 0.00000 -0.00243 2.13028 A24 2.19702 -0.00067 0.00683 0.00000 0.00686 2.20388 A25 2.02994 -0.00015 -0.00012 0.00000 -0.00007 2.02987 A26 1.69162 0.00089 0.00306 0.00000 0.00307 1.69469 A27 1.86661 0.00126 0.00223 0.00000 0.00223 1.86884 A28 1.93276 -0.00033 -0.00133 0.00000 -0.00133 1.93143 A29 2.16166 -0.00085 -0.00057 0.00000 -0.00057 2.16109 A30 2.15982 -0.00013 -0.00023 0.00000 -0.00023 2.15960 A31 1.96154 0.00097 0.00085 0.00000 0.00085 1.96239 A32 2.14946 0.00144 0.01074 0.00000 0.01485 2.16431 A33 2.15297 0.00147 0.00418 0.00000 0.00828 2.16125 A34 1.94991 -0.00026 0.00065 0.00000 0.00477 1.95468 D1 -0.01538 -0.00006 -0.01857 0.00000 -0.01857 -0.03395 D2 3.10577 -0.00010 -0.00635 0.00000 -0.00634 3.09943 D3 2.24559 -0.00041 -0.01818 0.00000 -0.01819 2.22740 D4 -0.91644 -0.00044 -0.00595 0.00000 -0.00596 -0.92240 D5 -2.01023 -0.00007 -0.02494 0.00000 -0.02493 -2.03516 D6 1.11093 -0.00011 -0.01271 0.00000 -0.01270 1.09823 D7 0.87432 0.00075 -0.00190 0.00000 -0.00191 0.87241 D8 -2.24553 0.00051 -0.01551 0.00000 -0.01557 -2.26109 D9 3.13936 -0.00014 -0.00617 0.00000 -0.00615 3.13321 D10 0.01952 -0.00038 -0.01978 0.00000 -0.01981 -0.00029 D11 -1.16066 0.00134 -0.00783 0.00000 -0.00782 -1.16847 D12 2.00269 0.00110 -0.02145 0.00000 -0.02148 1.98121 D13 -0.99228 -0.00161 0.01443 0.00000 0.01440 -0.97788 D14 -3.11638 -0.00063 0.01180 0.00000 0.01180 -3.10458 D15 1.05681 -0.00144 0.00874 0.00000 0.00875 1.06556 D16 3.13091 -0.00011 0.00010 0.00000 0.00008 3.13099 D17 -0.01559 0.00003 0.01095 0.00000 0.01093 -0.00466 D18 0.88579 0.00023 0.00406 0.00000 0.00407 0.88985 D19 -2.26071 0.00037 0.01490 0.00000 0.01492 -2.24579 D20 -1.05510 -0.00044 0.00455 0.00000 0.00453 -1.05057 D21 2.08159 -0.00031 0.01539 0.00000 0.01538 2.09697 D22 -0.86444 -0.00079 -0.01163 0.00000 -0.01160 -0.87604 D23 2.25690 0.00002 0.01436 0.00000 0.01433 2.27123 D24 -3.11978 -0.00034 -0.00451 0.00000 -0.00449 -3.12427 D25 0.00156 0.00047 0.02148 0.00000 0.02144 0.02300 D26 1.08038 -0.00057 -0.00835 0.00000 -0.00832 1.07206 D27 -2.08146 0.00025 0.01764 0.00000 0.01761 -2.06385 D28 0.97167 0.00001 -0.00073 0.00000 -0.00073 0.97094 D29 2.96482 0.00033 -0.00036 0.00000 -0.00036 2.96446 D30 3.11536 -0.00019 0.00174 0.00000 0.00174 3.11710 D31 -1.17467 0.00014 0.00211 0.00000 0.00210 -1.17256 D32 -1.05021 0.00029 0.00784 0.00000 0.00786 -1.04235 D33 0.94294 0.00062 0.00821 0.00000 0.00823 0.95117 D34 0.02552 -0.00006 0.00269 0.00000 0.00269 0.02821 D35 -3.11074 -0.00022 -0.00911 0.00000 -0.00912 -3.11986 D36 -3.13840 -0.00009 0.01605 0.00000 0.01606 -3.12235 D37 0.00852 -0.00024 0.00425 0.00000 0.00425 0.01277 D38 -0.00841 0.00046 0.00984 0.00000 0.00982 0.00141 D39 3.11046 0.00073 0.02408 0.00000 0.02403 3.13450 D40 -3.12920 -0.00039 -0.01681 0.00000 -0.01681 3.13718 D41 -0.01033 -0.00012 -0.00257 0.00000 -0.00259 -0.01292 D42 -3.14016 -0.00061 -0.01006 0.00000 -0.01010 3.13293 D43 0.02182 -0.00047 -0.01392 0.00000 -0.01395 0.00787 D44 -0.02131 0.00032 0.01896 0.00000 0.01899 -0.00232 D45 3.14067 0.00046 0.01510 0.00000 0.01514 -3.12738 D46 -3.03163 -0.00540 -0.08253 0.00000 -0.08242 -3.11405 D47 -0.17639 0.00660 0.11500 0.00000 0.11484 -0.06154 D48 0.13487 -0.00570 -0.09815 0.00000 -0.09800 0.03687 D49 2.99011 0.00631 0.09938 0.00000 0.09926 3.08938 D50 0.00621 0.00088 -0.00868 0.00000 -0.00868 -0.00247 D51 -1.93284 -0.00083 -0.01216 0.00000 -0.01216 -1.94500 Item Value Threshold Converged? Maximum Force 0.020679 0.000450 NO RMS Force 0.002955 0.000300 NO Maximum Displacement 0.097306 0.001800 NO RMS Displacement 0.018795 0.001200 NO Predicted change in Energy=-1.249481D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707506 0.310722 0.049563 2 6 0 -1.463202 2.838508 0.113995 3 6 0 0.036316 1.249103 -0.876088 4 1 0 0.821833 0.843392 -1.492005 5 6 0 -0.368680 2.521894 -0.847605 6 1 0 0.029040 3.326066 -1.449373 7 1 0 -1.763674 3.897300 0.117784 8 1 0 -0.388647 -0.747261 -0.016420 9 6 0 -1.112221 2.315993 1.478825 10 6 0 -0.685354 0.895126 1.465768 11 8 0 -2.081586 0.264079 -0.356375 12 16 0 -2.900502 1.761330 -0.429360 13 6 0 -1.191599 3.070327 2.572814 14 6 0 -0.308395 0.171129 2.527783 15 1 0 -0.952784 2.717092 3.565384 16 1 0 -0.304196 0.543476 3.542697 17 1 0 -1.516050 4.099544 2.568884 18 1 0 -0.047985 -0.879655 2.479917 19 8 0 -3.911159 1.843487 0.609183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639115 0.000000 3 C 1.513492 2.398963 0.000000 4 H 2.235854 3.432361 1.077493 0.000000 5 C 2.410185 1.490938 1.335975 2.156372 0.000000 6 H 3.446970 2.215539 2.154641 2.606531 1.080276 7 H 3.739476 1.100608 3.352714 4.313075 2.183970 8 H 1.106957 3.745586 2.214745 2.484510 3.373225 9 C 2.495535 1.502988 2.828959 3.838613 2.451026 10 C 1.532206 2.491801 2.475964 3.320046 2.845760 11 O 1.433547 2.689113 2.392882 3.170978 2.876297 12 S 2.672613 1.876533 3.014439 3.978392 2.676473 13 C 3.770485 2.484612 4.088955 5.053306 3.560511 14 C 2.514031 3.778209 3.587087 4.229426 4.113754 15 H 4.267525 3.491039 4.781211 5.677781 4.455755 16 H 3.524034 4.285611 4.487707 5.167795 4.815916 17 H 4.621244 2.760342 4.733148 5.706053 3.934188 18 H 2.785425 4.628732 3.975109 4.416066 4.769254 19 O 3.595266 2.688452 4.259329 5.274125 3.889940 6 7 8 9 10 6 H 0.000000 7 H 2.448695 0.000000 8 H 4.338180 4.845684 0.000000 9 C 3.301070 2.185717 3.484658 0.000000 10 C 3.862365 3.463074 2.232118 1.483660 0.000000 11 O 3.876228 3.677796 2.001105 2.918557 2.380733 12 S 3.474340 2.480748 3.573928 2.673344 3.041167 13 C 4.211098 2.652984 4.682183 1.331215 2.492656 14 C 5.087755 4.670148 2.706076 2.519303 1.339457 15 H 5.146126 3.733146 5.014908 2.130734 2.792752 16 H 5.724911 5.010812 3.786877 2.838007 2.140694 17 H 4.374009 2.471864 5.607705 2.128935 3.489300 18 H 5.756156 5.598442 2.522950 3.513822 2.141165 19 O 4.686242 3.011863 4.417176 2.968770 3.469718 11 12 13 14 15 11 O 0.000000 12 S 1.708131 0.000000 13 C 4.152981 3.694167 0.000000 14 C 3.386917 4.241750 3.031077 0.000000 15 H 4.761476 4.545884 1.080279 2.823788 0.000000 16 H 4.294175 4.899103 2.848357 1.081069 2.268433 17 H 4.856724 4.046408 1.079153 4.110057 1.794841 18 H 3.672630 4.855466 4.113252 1.083629 3.864386 19 O 2.602723 1.451465 3.571693 4.411089 4.272504 16 17 18 19 16 H 0.000000 17 H 3.881047 0.000000 18 H 1.794559 5.191874 0.000000 19 O 4.827599 3.829722 5.083233 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 -0.486469 -1.400943 -0.510614 2 6 0 0.474206 0.404018 1.157963 3 6 0 -0.164191 -1.892180 0.884192 4 1 0 -0.347791 -2.928204 1.116435 5 6 0 0.339080 -0.973144 1.712998 6 1 0 0.644890 -1.142595 2.735135 7 1 0 0.881897 1.136365 1.871261 8 1 0 -0.862898 -2.183434 -1.197172 9 6 0 -0.826059 0.836727 0.540674 10 6 0 -1.383758 -0.163680 -0.402409 11 8 0 0.730764 -0.974723 -1.136504 12 16 0 1.632167 0.215417 -0.306595 13 6 0 -1.394591 2.006789 0.823266 14 6 0 -2.527983 -0.052981 -1.089898 15 1 0 -2.323779 2.344549 0.387915 16 1 0 -3.172000 0.814673 -1.056311 17 1 0 -0.970769 2.730601 1.502269 18 1 0 -2.875722 -0.789070 -1.805090 19 8 0 1.610497 1.472574 -1.031741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3638742 1.1152558 0.9725139 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 353.0360425319 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\EXO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.005066 0.002089 -0.007440 Ang= 1.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.005565 -0.002741 0.009163 Ang= -1.27 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) = -0.316417254722E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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 0.001854615 -0.000443000 0.006868945 2 6 -0.001620250 -0.001154812 -0.002550912 3 6 0.002250113 -0.007510033 -0.000326736 4 1 0.001037248 -0.000149582 -0.001381411 5 6 -0.002132407 0.006493694 -0.000839984 6 1 0.001283829 0.000811245 -0.001386498 7 1 -0.000663550 0.002145552 0.000126276 8 1 0.000936988 -0.000939064 0.000468915 9 6 0.001886647 -0.003814029 0.002488313 10 6 0.006809303 -0.005302736 0.003912924 11 8 -0.004460714 0.001030207 -0.005324660 12 16 0.001309284 -0.000888683 -0.002448319 13 6 -0.000392827 0.003833091 0.005626764 14 6 -0.007225246 0.001808836 -0.005585258 15 1 -0.000018107 -0.000682164 0.000212329 16 1 0.000959511 0.001758785 -0.000680514 17 1 -0.000161930 0.000779535 -0.000197284 18 1 0.001496736 0.002035952 -0.001602751 19 8 -0.003149245 0.000187206 0.002619862 ------------------------------------------------------------------- Cartesian Forces: Max 0.007510033 RMS 0.003023487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010609652 RMS 0.001906913 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 ITU= 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00234 0.00361 0.00407 0.00442 Eigenvalues --- 0.00448 0.00677 0.00848 0.01249 0.01430 Eigenvalues --- 0.03191 0.04746 0.04930 0.06855 0.07688 Eigenvalues --- 0.07811 0.08512 0.10364 0.11188 0.12629 Eigenvalues --- 0.13770 0.15383 0.15961 0.15989 0.16006 Eigenvalues --- 0.16037 0.16097 0.18428 0.20829 0.23052 Eigenvalues --- 0.24390 0.24946 0.26159 0.27455 0.27965 Eigenvalues --- 0.28326 0.29390 0.29762 0.31068 0.31446 Eigenvalues --- 0.31569 0.31603 0.33077 0.36784 0.37137 Eigenvalues --- 0.37211 0.37340 0.39444 0.49574 0.51354 Eigenvalues --- 0.63611 RFO step: Lambda=-4.84338054D-03 EMin= 2.30509835D-03 Quartic linear search produced a step of 0.00071. Iteration 1 RMS(Cart)= 0.05831383 RMS(Int)= 0.01025111 Iteration 2 RMS(Cart)= 0.00982191 RMS(Int)= 0.00472373 Iteration 3 RMS(Cart)= 0.00029302 RMS(Int)= 0.00471475 Iteration 4 RMS(Cart)= 0.00000503 RMS(Int)= 0.00471475 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00471475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86009 0.00082 0.00000 0.00167 0.00162 2.86171 R2 2.09185 0.00114 0.00000 0.00479 0.00479 2.09664 R3 2.89545 -0.00087 -0.00001 -0.02779 -0.02794 2.86751 R4 2.70901 0.00566 0.00000 0.03646 0.03640 2.74541 R5 2.81746 0.00242 0.00000 0.01580 0.01571 2.83317 R6 2.07985 0.00225 0.00000 0.01202 0.01202 2.09186 R7 2.84024 0.00593 0.00000 0.02721 0.02727 2.86751 R8 3.54613 0.00202 0.00000 -0.00712 -0.00691 3.53922 R9 2.03617 0.00160 0.00000 0.00975 0.00975 2.04592 R10 2.52463 0.00701 0.00000 0.03667 0.03650 2.56113 R11 2.04143 0.00185 0.00000 0.01034 0.01034 2.05177 R12 2.80371 0.00118 0.00000 0.00130 0.00120 2.80491 R13 2.51563 0.00690 0.00001 0.05821 0.05822 2.57385 R14 2.53121 -0.01061 -0.00002 -0.11922 -0.11924 2.41197 R15 3.22790 0.00025 0.00000 -0.00670 -0.00645 3.22144 R16 2.74287 0.00408 -0.00001 0.01216 0.01215 2.75502 R17 2.04143 0.00041 0.00000 0.00175 0.00175 2.04318 R18 2.03930 0.00079 0.00000 0.00310 0.00310 2.04240 R19 2.04292 -0.00003 0.00000 -0.00136 -0.00136 2.04156 R20 2.04776 -0.00154 0.00000 -0.01275 -0.01275 2.03501 A1 1.99825 -0.00068 0.00000 0.00152 0.00136 1.99962 A2 1.89833 0.00050 0.00000 0.00432 0.00477 1.90311 A3 1.89448 -0.00147 -0.00001 -0.03721 -0.03735 1.85713 A4 1.99925 -0.00017 0.00000 -0.01721 -0.01739 1.98187 A5 1.80095 0.00083 0.00000 0.01265 0.01292 1.81387 A6 1.86293 0.00102 0.00000 0.03724 0.03696 1.89990 A7 1.98989 -0.00008 0.00000 0.00559 0.00551 1.99539 A8 1.91816 0.00000 0.00001 0.01218 0.01243 1.93058 A9 1.82723 -0.00053 0.00000 -0.01666 -0.01695 1.81028 A10 1.97694 -0.00009 0.00000 -0.01044 -0.01055 1.96639 A11 1.92209 -0.00027 0.00000 -0.00475 -0.00453 1.91756 A12 1.81547 0.00104 0.00000 0.01413 0.01414 1.82960 A13 2.06512 0.00095 0.00000 0.01166 0.01168 2.07680 A14 2.01381 -0.00073 0.00000 -0.01149 -0.01171 2.00210 A15 2.20423 -0.00022 0.00000 -0.00033 -0.00031 2.20391 A16 2.02485 -0.00080 0.00000 -0.00319 -0.00338 2.02147 A17 2.06175 0.00132 0.00000 0.01048 0.01058 2.07233 A18 2.19657 -0.00052 0.00000 -0.00731 -0.00721 2.18935 A19 1.97375 -0.00181 0.00000 -0.02035 -0.02046 1.95329 A20 2.13570 0.00116 0.00000 0.01499 0.01499 2.15069 A21 2.17372 0.00065 0.00000 0.00544 0.00545 2.17917 A22 1.94899 0.00231 0.00000 0.02220 0.02190 1.97089 A23 2.13028 -0.00043 0.00000 0.00481 0.00495 2.13523 A24 2.20388 -0.00187 0.00000 -0.02694 -0.02681 2.17706 A25 2.02987 0.00010 0.00000 -0.00161 -0.00242 2.02744 A26 1.69469 0.00058 0.00000 0.00342 0.00318 1.69787 A27 1.86884 0.00071 0.00000 0.01286 0.01281 1.88166 A28 1.93143 -0.00047 0.00000 0.00386 0.00394 1.93537 A29 2.16109 -0.00060 0.00000 -0.00960 -0.00960 2.15149 A30 2.15960 0.00011 0.00000 0.00120 0.00119 2.16079 A31 1.96239 0.00048 0.00000 0.00832 0.00831 1.97071 A32 2.16431 -0.00102 0.00000 -0.00884 -0.03577 2.12854 A33 2.16125 -0.00074 0.00000 0.00229 -0.02462 2.13664 A34 1.95468 0.00195 0.00000 0.03767 0.00910 1.96378 D1 -0.03395 0.00012 0.00001 0.03309 0.03318 -0.00077 D2 3.09943 0.00022 0.00000 0.01377 0.01376 3.11320 D3 2.22740 -0.00024 0.00001 0.01453 0.01467 2.24207 D4 -0.92240 -0.00013 0.00000 -0.00479 -0.00475 -0.92715 D5 -2.03516 0.00045 0.00001 0.04089 0.04059 -1.99456 D6 1.09823 0.00055 0.00001 0.02157 0.02118 1.11941 D7 0.87241 0.00090 0.00000 0.02401 0.02431 0.89672 D8 -2.26109 0.00031 0.00001 0.01535 0.01535 -2.24574 D9 3.13321 0.00027 0.00000 0.01580 0.01621 -3.13377 D10 -0.00029 -0.00032 0.00001 0.00713 0.00725 0.00696 D11 -1.16847 0.00183 0.00000 0.04557 0.04592 -1.12255 D12 1.98121 0.00124 0.00001 0.03691 0.03696 2.01817 D13 -0.97788 -0.00200 -0.00001 -0.05508 -0.05491 -1.03279 D14 -3.10458 -0.00094 -0.00001 -0.04566 -0.04538 3.13323 D15 1.06556 -0.00162 -0.00001 -0.04921 -0.04966 1.01590 D16 3.13099 -0.00019 0.00000 -0.00940 -0.00936 3.12163 D17 -0.00466 0.00000 -0.00001 -0.00743 -0.00745 -0.01211 D18 0.88985 0.00000 0.00000 -0.01013 -0.01019 0.87967 D19 -2.24579 0.00019 -0.00001 -0.00816 -0.00828 -2.25407 D20 -1.05057 -0.00092 0.00000 -0.02326 -0.02314 -1.07371 D21 2.09697 -0.00073 -0.00001 -0.02129 -0.02124 2.07574 D22 -0.87604 -0.00034 0.00001 0.01999 0.01972 -0.85632 D23 2.27123 -0.00003 -0.00001 0.00533 0.00523 2.27646 D24 -3.12427 -0.00016 0.00000 0.01059 0.01036 -3.11391 D25 0.02300 0.00015 -0.00001 -0.00407 -0.00413 0.01887 D26 1.07206 -0.00045 0.00001 0.01291 0.01255 1.08461 D27 -2.06385 -0.00013 -0.00001 -0.00175 -0.00194 -2.06579 D28 0.97094 0.00068 0.00000 -0.00186 -0.00204 0.96890 D29 2.96446 0.00059 0.00000 0.00719 0.00714 2.97159 D30 3.11710 0.00012 0.00000 -0.00788 -0.00801 3.10910 D31 -1.17256 0.00003 0.00000 0.00117 0.00116 -1.17140 D32 -1.04235 0.00047 0.00000 -0.01447 -0.01463 -1.05699 D33 0.95117 0.00038 0.00000 -0.00542 -0.00546 0.94570 D34 0.02821 -0.00015 0.00000 0.00453 0.00439 0.03260 D35 -3.11986 -0.00034 0.00001 0.00245 0.00241 -3.11745 D36 -3.12235 -0.00003 -0.00001 -0.01652 -0.01662 -3.13897 D37 0.01277 -0.00023 0.00000 -0.01859 -0.01860 -0.00583 D38 0.00141 -0.00004 -0.00001 -0.02408 -0.02402 -0.02261 D39 3.13450 0.00060 -0.00001 -0.01478 -0.01462 3.11988 D40 3.13718 -0.00036 0.00001 -0.00901 -0.00921 3.12797 D41 -0.01292 0.00028 0.00000 0.00029 0.00019 -0.01273 D42 3.13293 -0.00038 0.00001 -0.00716 -0.00716 3.12577 D43 0.00787 -0.00026 0.00001 -0.00093 -0.00092 0.00695 D44 -0.00232 -0.00003 -0.00001 -0.02346 -0.02347 -0.02579 D45 -3.12738 0.00009 -0.00001 -0.01722 -0.01723 3.13857 D46 -3.11405 -0.00088 0.00005 -0.20834 -0.20422 2.96492 D47 -0.06154 0.00216 -0.00007 0.26296 0.25887 0.19733 D48 0.03687 -0.00159 0.00006 -0.21859 -0.21452 -0.17765 D49 3.08938 0.00145 -0.00006 0.25270 0.24857 -2.94524 D50 -0.00247 0.00076 0.00001 0.03581 0.03570 0.03323 D51 -1.94500 -0.00016 0.00001 0.01897 0.01892 -1.92608 Item Value Threshold Converged? Maximum Force 0.010610 0.000450 NO RMS Force 0.001907 0.000300 NO Maximum Displacement 0.274155 0.001800 NO RMS Displacement 0.065323 0.001200 NO Predicted change in Energy=-3.165234D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736889 0.291339 0.070355 2 6 0 -1.455512 2.833066 0.123792 3 6 0 0.037614 1.202279 -0.858942 4 1 0 0.813888 0.777952 -1.483029 5 6 0 -0.355510 2.499141 -0.838621 6 1 0 0.063771 3.293742 -1.448267 7 1 0 -1.743363 3.901900 0.134325 8 1 0 -0.432178 -0.774766 0.031029 9 6 0 -1.134460 2.300276 1.507852 10 6 0 -0.714457 0.877148 1.469961 11 8 0 -2.107040 0.281444 -0.412602 12 16 0 -2.895269 1.791948 -0.468518 13 6 0 -1.217519 3.057607 2.636858 14 6 0 -0.367199 0.193929 2.490603 15 1 0 -1.002623 2.674893 3.624966 16 1 0 -0.198271 0.651577 3.454540 17 1 0 -1.523153 4.094256 2.644404 18 1 0 0.097092 -0.774086 2.406634 19 8 0 -3.945267 1.868007 0.540032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641902 0.000000 3 C 1.514351 2.419640 0.000000 4 H 2.248267 3.457679 1.082654 0.000000 5 C 2.417866 1.499249 1.355290 2.178359 0.000000 6 H 3.458567 2.234236 2.173063 2.625468 1.085750 7 H 3.748764 1.106967 3.383255 4.349071 2.200112 8 H 1.109493 3.751302 2.218436 2.501197 3.388309 9 C 2.502056 1.517419 2.860257 3.880580 2.480372 10 C 1.517422 2.487357 2.468828 3.326534 2.844161 11 O 1.452811 2.687561 2.376278 3.150263 2.857890 12 S 2.683433 1.872875 3.016943 3.976842 2.662232 13 C 3.803969 2.534277 4.151894 5.128051 3.624072 14 C 2.450257 3.708269 3.521377 4.186382 4.049428 15 H 4.288030 3.533885 4.832817 5.743667 4.513674 16 H 3.445662 4.175335 4.354887 5.041827 4.676478 17 H 4.658982 2.819337 4.803432 5.787516 4.004902 18 H 2.699788 4.542410 3.817531 4.248776 4.631473 19 O 3.605575 2.702495 4.273601 5.284937 3.896842 6 7 8 9 10 6 H 0.000000 7 H 2.477939 0.000000 8 H 4.357411 4.858094 0.000000 9 C 3.340863 2.196028 3.482827 0.000000 10 C 3.868024 3.462903 2.208851 1.484295 0.000000 11 O 3.854732 3.679551 2.029174 2.951226 2.416235 12 S 3.459944 2.478348 3.592267 2.695345 3.057859 13 C 4.287856 2.692957 4.700445 1.362022 2.523712 14 C 5.030832 4.603795 2.644257 2.447690 1.276357 15 H 5.220906 3.773436 5.014174 2.154041 2.821166 16 H 5.575590 4.896502 3.716126 2.717398 2.062979 17 H 4.461962 2.527052 5.632702 2.158981 3.518961 18 H 5.604337 5.515026 2.433850 3.431651 2.064593 19 O 4.696641 3.024847 4.425509 3.004025 3.504954 11 12 13 14 15 11 O 0.000000 12 S 1.704715 0.000000 13 C 4.218713 3.749680 0.000000 14 C 3.385750 4.207279 2.990834 0.000000 15 H 4.821856 4.595467 1.081206 2.801023 0.000000 16 H 4.328416 4.895368 2.737964 1.080349 2.183995 17 H 4.921763 4.107750 1.080792 4.070926 1.801955 18 H 3.731010 4.879063 4.057471 1.076879 3.819577 19 O 2.608405 1.457894 3.640390 4.405660 4.339013 16 17 18 19 16 H 0.000000 17 H 3.776727 0.000000 18 H 1.793840 5.136388 0.000000 19 O 4.900412 3.905279 5.177406 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 -0.457330 -1.405400 -0.525295 2 6 0 0.419869 0.435514 1.154348 3 6 0 -0.163329 -1.896329 0.876779 4 1 0 -0.314124 -2.943052 1.108665 5 6 0 0.307145 -0.947389 1.722344 6 1 0 0.593412 -1.111804 2.756690 7 1 0 0.787574 1.194445 1.871421 8 1 0 -0.815387 -2.190044 -1.223223 9 6 0 -0.878269 0.845113 0.483807 10 6 0 -1.375666 -0.200063 -0.445351 11 8 0 0.815142 -0.989586 -1.089718 12 16 0 1.643932 0.240675 -0.249706 13 6 0 -1.502500 2.030836 0.727732 14 6 0 -2.456773 -0.119517 -1.119003 15 1 0 -2.419967 2.329546 0.239843 16 1 0 -3.184112 0.659454 -0.941981 17 1 0 -1.126034 2.779274 1.410539 18 1 0 -2.874468 -0.962309 -1.643315 19 8 0 1.646273 1.481724 -1.014720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3697271 1.1162367 0.9576461 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.6907588510 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\EXO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 0.008548 0.014518 -0.010128 Ang= 2.25 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) = -0.219296352674E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-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 -0.005195317 -0.001175183 -0.010730226 2 6 0.003817937 -0.000279011 0.004107867 3 6 -0.004005316 0.014585727 0.000122640 4 1 -0.001593706 0.001738120 0.001109075 5 6 0.003054087 -0.012540467 0.003192880 6 1 -0.000828717 -0.002068630 0.001105444 7 1 0.001172300 -0.001254439 -0.000168606 8 1 -0.001569599 -0.000033657 -0.001503515 9 6 -0.004931287 0.023829858 0.017725090 10 6 -0.031329843 0.049705595 -0.064261072 11 8 0.005333896 -0.000001553 0.001985515 12 16 -0.003155730 -0.001828768 0.001337819 13 6 0.001032386 -0.016987487 -0.027798023 14 6 0.049562472 -0.036845935 0.063593303 15 1 -0.000245694 -0.000401710 -0.001899994 16 1 -0.007283133 -0.004047231 0.009336383 17 1 0.000453925 -0.002025180 -0.001554602 18 1 -0.006338328 -0.010639205 0.005244839 19 8 0.002049666 0.000269156 -0.000944815 ------------------------------------------------------------------- Cartesian Forces: Max 0.064261072 RMS 0.017971991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099875609 RMS 0.010907472 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 10 9 DE= 9.71D-03 DEPred=-3.17D-03 R=-3.07D+00 Trust test=-3.07D+00 RLast= 5.20D-01 DXMaxT set to 6.00D-01 ITU= -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.82314. Iteration 1 RMS(Cart)= 0.05395715 RMS(Int)= 0.00450851 Iteration 2 RMS(Cart)= 0.00428445 RMS(Int)= 0.00067723 Iteration 3 RMS(Cart)= 0.00003488 RMS(Int)= 0.00067648 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86171 0.00021 -0.00134 0.00000 -0.00133 2.86038 R2 2.09664 -0.00035 -0.00395 0.00000 -0.00395 2.09269 R3 2.86751 0.00832 0.02300 0.00000 0.02302 2.89053 R4 2.74541 -0.00554 -0.02996 0.00000 -0.02996 2.71546 R5 2.83317 -0.00431 -0.01293 0.00000 -0.01291 2.82026 R6 2.09186 -0.00152 -0.00989 0.00000 -0.00989 2.08197 R7 2.86751 -0.00887 -0.02245 0.00000 -0.02246 2.84505 R8 3.53922 0.00059 0.00569 0.00000 0.00566 3.54488 R9 2.04592 -0.00246 -0.00803 0.00000 -0.00803 2.03789 R10 2.56113 -0.01457 -0.03004 0.00000 -0.03002 2.53111 R11 2.05177 -0.00245 -0.00852 0.00000 -0.00852 2.04326 R12 2.80491 0.00248 -0.00099 0.00000 -0.00097 2.80394 R13 2.57385 -0.03678 -0.04792 0.00000 -0.04792 2.52593 R14 2.41197 0.09988 0.09815 0.00000 0.09815 2.51012 R15 3.22144 -0.00133 0.00531 0.00000 0.00528 3.22672 R16 2.75502 -0.00212 -0.01000 0.00000 -0.01000 2.74502 R17 2.04318 -0.00164 -0.00144 0.00000 -0.00144 2.04174 R18 2.04240 -0.00208 -0.00255 0.00000 -0.00255 2.03985 R19 2.04156 0.00548 0.00112 0.00000 0.00112 2.04268 R20 2.03501 0.00642 0.01050 0.00000 0.01050 2.04551 A1 1.99962 0.00146 -0.00112 0.00000 -0.00110 1.99852 A2 1.90311 -0.00162 -0.00393 0.00000 -0.00399 1.89911 A3 1.85713 0.00018 0.03074 0.00000 0.03076 1.88789 A4 1.98187 0.00042 0.01431 0.00000 0.01434 1.99620 A5 1.81387 -0.00170 -0.01064 0.00000 -0.01068 1.80319 A6 1.89990 0.00133 -0.03042 0.00000 -0.03039 1.86951 A7 1.99539 0.00043 -0.00453 0.00000 -0.00452 1.99087 A8 1.93058 -0.00018 -0.01023 0.00000 -0.01026 1.92032 A9 1.81028 0.00018 0.01396 0.00000 0.01400 1.82428 A10 1.96639 -0.00090 0.00868 0.00000 0.00870 1.97509 A11 1.91756 0.00019 0.00373 0.00000 0.00370 1.92125 A12 1.82960 0.00039 -0.01164 0.00000 -0.01164 1.81797 A13 2.07680 -0.00008 -0.00962 0.00000 -0.00962 2.06718 A14 2.00210 0.00190 0.00964 0.00000 0.00967 2.01177 A15 2.20391 -0.00184 0.00026 0.00000 0.00026 2.20417 A16 2.02147 0.00214 0.00278 0.00000 0.00281 2.02428 A17 2.07233 -0.00070 -0.00871 0.00000 -0.00872 2.06361 A18 2.18935 -0.00144 0.00594 0.00000 0.00592 2.19528 A19 1.95329 0.00375 0.01684 0.00000 0.01686 1.97014 A20 2.15069 -0.00434 -0.01234 0.00000 -0.01234 2.13835 A21 2.17917 0.00059 -0.00449 0.00000 -0.00449 2.17469 A22 1.97089 -0.00689 -0.01803 0.00000 -0.01798 1.95291 A23 2.13523 0.00223 -0.00407 0.00000 -0.00409 2.13114 A24 2.17706 0.00466 0.02207 0.00000 0.02205 2.19912 A25 2.02744 0.00043 0.00199 0.00000 0.00211 2.02956 A26 1.69787 -0.00139 -0.00262 0.00000 -0.00258 1.69529 A27 1.88166 -0.00061 -0.01055 0.00000 -0.01054 1.87111 A28 1.93537 0.00169 -0.00325 0.00000 -0.00326 1.93211 A29 2.15149 -0.00039 0.00790 0.00000 0.00790 2.15939 A30 2.16079 -0.00139 -0.00098 0.00000 -0.00098 2.15981 A31 1.97071 0.00177 -0.00684 0.00000 -0.00684 1.96386 A32 2.12854 0.00596 0.02944 0.00000 0.03344 2.16198 A33 2.13664 0.00592 0.02026 0.00000 0.02426 2.16090 A34 1.96378 -0.00580 -0.00749 0.00000 -0.00349 1.96028 D1 -0.00077 -0.00071 -0.02731 0.00000 -0.02733 -0.02810 D2 3.11320 -0.00135 -0.01133 0.00000 -0.01133 3.10187 D3 2.24207 -0.00036 -0.01207 0.00000 -0.01209 2.22997 D4 -0.92715 -0.00100 0.00391 0.00000 0.00390 -0.92325 D5 -1.99456 0.00047 -0.03341 0.00000 -0.03337 -2.02793 D6 1.11941 -0.00016 -0.01743 0.00000 -0.01737 1.10203 D7 0.89672 -0.00104 -0.02001 0.00000 -0.02005 0.87667 D8 -2.24574 -0.00134 -0.01263 0.00000 -0.01263 -2.25838 D9 -3.13377 -0.00010 -0.01334 0.00000 -0.01340 3.13602 D10 0.00696 -0.00040 -0.00597 0.00000 -0.00598 0.00097 D11 -1.12255 -0.00110 -0.03780 0.00000 -0.03785 -1.16040 D12 2.01817 -0.00140 -0.03043 0.00000 -0.03043 1.98774 D13 -1.03279 0.00243 0.04520 0.00000 0.04518 -0.98761 D14 3.13323 0.00152 0.03735 0.00000 0.03731 -3.11265 D15 1.01590 0.00131 0.04088 0.00000 0.04094 1.05684 D16 3.12163 0.00052 0.00770 0.00000 0.00770 3.12933 D17 -0.01211 -0.00027 0.00613 0.00000 0.00613 -0.00597 D18 0.87967 0.00157 0.00839 0.00000 0.00839 0.88806 D19 -2.25407 0.00077 0.00682 0.00000 0.00683 -2.24724 D20 -1.07371 0.00110 0.01905 0.00000 0.01903 -1.05468 D21 2.07574 0.00031 0.01748 0.00000 0.01747 2.09321 D22 -0.85632 0.00050 -0.01623 0.00000 -0.01619 -0.87251 D23 2.27646 0.00024 -0.00430 0.00000 -0.00429 2.27217 D24 -3.11391 0.00081 -0.00853 0.00000 -0.00850 -3.12240 D25 0.01887 0.00055 0.00340 0.00000 0.00341 0.02228 D26 1.08461 0.00083 -0.01033 0.00000 -0.01028 1.07434 D27 -2.06579 0.00057 0.00160 0.00000 0.00163 -2.06417 D28 0.96890 -0.00186 0.00168 0.00000 0.00170 0.97060 D29 2.97159 -0.00076 -0.00587 0.00000 -0.00587 2.96573 D30 3.10910 -0.00115 0.00659 0.00000 0.00661 3.11571 D31 -1.17140 -0.00005 -0.00096 0.00000 -0.00096 -1.17236 D32 -1.05699 -0.00189 0.01205 0.00000 0.01207 -1.04492 D33 0.94570 -0.00080 0.00450 0.00000 0.00450 0.95021 D34 0.03260 -0.00002 -0.00361 0.00000 -0.00359 0.02900 D35 -3.11745 0.00084 -0.00198 0.00000 -0.00197 -3.11942 D36 -3.13897 -0.00067 0.01368 0.00000 0.01369 -3.12528 D37 -0.00583 0.00019 0.01531 0.00000 0.01531 0.00948 D38 -0.02261 -0.00062 0.01977 0.00000 0.01976 -0.00285 D39 3.11988 -0.00031 0.01204 0.00000 0.01201 3.13189 D40 3.12797 -0.00033 0.00758 0.00000 0.00761 3.13558 D41 -0.01273 -0.00001 -0.00015 0.00000 -0.00014 -0.01287 D42 3.12577 0.00001 0.00589 0.00000 0.00589 3.13166 D43 0.00695 0.00012 0.00076 0.00000 0.00076 0.00770 D44 -0.02579 -0.00028 0.01932 0.00000 0.01932 -0.00647 D45 3.13857 -0.00017 0.01418 0.00000 0.01418 -3.13043 D46 2.96492 0.00945 0.16810 0.00000 0.16811 3.13302 D47 0.19733 -0.00959 -0.21309 0.00000 -0.21310 -0.01577 D48 -0.17765 0.00910 0.17658 0.00000 0.17659 -0.00106 D49 -2.94524 -0.00994 -0.20461 0.00000 -0.20462 3.13333 D50 0.03323 0.00033 -0.02939 0.00000 -0.02937 0.00386 D51 -1.92608 0.00116 -0.01557 0.00000 -0.01556 -1.94164 Item Value Threshold Converged? Maximum Force 0.099876 0.000450 NO RMS Force 0.010907 0.000300 NO Maximum Displacement 0.223501 0.001800 NO RMS Displacement 0.054164 0.001200 NO Predicted change in Energy=-1.020878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712685 0.307437 0.052985 2 6 0 -1.462022 2.837795 0.115424 3 6 0 0.036532 1.241095 -0.873345 4 1 0 0.820483 0.832133 -1.490702 5 6 0 -0.366497 2.518138 -0.846317 6 1 0 0.035000 3.320663 -1.449512 7 1 0 -1.760325 3.898363 0.120367 8 1 0 -0.396201 -0.752012 -0.008277 9 6 0 -1.116199 2.313468 1.483680 10 6 0 -0.690488 0.892177 1.466234 11 8 0 -2.086461 0.267238 -0.366504 12 16 0 -2.899885 1.766912 -0.436529 13 6 0 -1.196186 3.068401 2.583838 14 6 0 -0.318782 0.175483 2.521013 15 1 0 -0.961483 2.709937 3.575693 16 1 0 -0.285107 0.561499 3.530118 17 1 0 -1.517364 4.098954 2.581907 18 1 0 -0.021180 -0.863907 2.468406 19 8 0 -3.917498 1.847878 0.596893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639719 0.000000 3 C 1.513648 2.402661 0.000000 4 H 2.238053 3.436881 1.078406 0.000000 5 C 2.411595 1.492415 1.339404 2.160270 0.000000 6 H 3.449067 2.218843 2.157910 2.609878 1.081244 7 H 3.741235 1.101732 3.358159 4.319477 2.186837 8 H 1.107405 3.746730 2.215417 2.487452 3.375955 9 C 2.496773 1.505535 2.834491 3.846043 2.456183 10 C 1.529603 2.491060 2.474658 3.321161 2.845455 11 O 1.436958 2.688855 2.390060 3.167531 2.873161 12 S 2.674609 1.875870 3.014936 3.978219 2.674009 13 C 3.776495 2.493374 4.100092 5.066530 3.571714 14 C 2.502745 3.765868 3.575394 4.221726 4.102344 15 H 4.271226 3.498620 4.790351 5.689456 4.465979 16 H 3.512523 4.269284 4.467190 5.148223 4.794606 17 H 4.628018 2.770762 4.745600 5.720472 3.946669 18 H 2.772090 4.616832 3.949894 4.388563 4.748143 19 O 3.597169 2.690931 4.261941 5.276197 3.891236 6 7 8 9 10 6 H 0.000000 7 H 2.453864 0.000000 8 H 4.341632 4.848027 0.000000 9 C 3.308068 2.187559 3.484466 0.000000 10 C 3.863347 3.463101 2.228036 1.483781 0.000000 11 O 3.872584 3.678108 2.006035 2.924321 2.387094 12 S 3.471862 2.480285 3.577263 2.677212 3.044191 13 C 4.224614 2.660034 4.685573 1.336663 2.498144 14 C 5.077636 4.658431 2.695097 2.506574 1.328297 15 H 5.159326 3.740291 5.014925 2.134863 2.797768 16 H 5.701944 4.993729 3.775962 2.819223 2.129154 17 H 4.389523 2.481622 5.612302 2.134243 3.494549 18 H 5.732701 5.587229 2.507413 3.502066 2.129824 19 O 4.688189 3.014127 4.418732 2.974970 3.476020 11 12 13 14 15 11 O 0.000000 12 S 1.707508 0.000000 13 C 4.164568 3.703927 0.000000 14 C 3.386866 4.235775 3.023700 0.000000 15 H 4.772135 4.554626 1.080443 2.819374 0.000000 16 H 4.302921 4.901466 2.830207 1.080942 2.252854 17 H 4.868167 4.057183 1.079443 4.102917 1.796101 18 H 3.685321 4.862797 4.105729 1.082435 3.857799 19 O 2.603700 1.452602 3.583737 4.410205 4.284206 16 17 18 19 16 H 0.000000 17 H 3.864084 0.000000 18 H 1.796850 5.184731 0.000000 19 O 4.842814 3.842950 5.102709 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 -0.481620 -1.402021 -0.512365 2 6 0 0.464713 0.410337 1.157344 3 6 0 -0.164636 -1.892286 0.884163 4 1 0 -0.342789 -2.930091 1.116932 5 6 0 0.333118 -0.967521 1.715460 6 1 0 0.635334 -1.135485 2.739932 7 1 0 0.865534 1.147804 1.870996 8 1 0 -0.854965 -2.185269 -1.200466 9 6 0 -0.835182 0.838916 0.530262 10 6 0 -1.382445 -0.170064 -0.409986 11 8 0 0.745792 -0.978419 -1.127889 12 16 0 1.634617 0.219238 -0.296511 13 6 0 -1.413312 2.012246 0.805454 14 6 0 -2.515426 -0.065041 -1.095332 15 1 0 -2.340596 2.343084 0.360429 16 1 0 -3.176784 0.788105 -1.038920 17 1 0 -0.997675 2.740849 1.484851 18 1 0 -2.878172 -0.821797 -1.778999 19 8 0 1.617329 1.473118 -1.029682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3648574 1.1153421 0.9698020 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9595232213 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\EXO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001829 0.002609 -0.001681 Ang= 0.41 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 -0.006722 -0.011901 0.008452 Ang= -1.84 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) = -0.320698323461E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000512764 -0.000531373 0.003953392 2 6 -0.000595051 -0.001013306 -0.001322079 3 6 0.001028892 -0.003419889 -0.000224989 4 1 0.000559179 0.000183770 -0.000935486 5 6 -0.001135279 0.002949022 -0.000126920 6 1 0.000915784 0.000285313 -0.000941866 7 1 -0.000324285 0.001540843 0.000078750 8 1 0.000476269 -0.000756522 0.000143145 9 6 0.000671036 0.001293655 0.005537134 10 6 0.000944660 0.003112779 -0.005973386 11 8 -0.002574856 0.000874434 -0.004065383 12 16 0.000557451 -0.001054593 -0.001739006 13 6 -0.000126319 -0.000200145 -0.000666419 14 6 0.002298746 -0.004139656 0.004974983 15 1 -0.000067029 -0.000630765 -0.000182778 16 1 -0.000640963 0.000713526 0.000522299 17 1 -0.000044620 0.000264155 -0.000440354 18 1 -0.000216312 0.000325756 -0.000548123 19 8 -0.002240065 0.000202997 0.001957088 ------------------------------------------------------------------- Cartesian Forces: Max 0.005973386 RMS 0.001941098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006006254 RMS 0.001029336 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 10 9 11 ITU= 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00234 0.00362 0.00407 0.00442 Eigenvalues --- 0.00446 0.00709 0.01224 0.01393 0.03136 Eigenvalues --- 0.04071 0.04789 0.04928 0.06781 0.07615 Eigenvalues --- 0.07766 0.08329 0.10322 0.11098 0.12594 Eigenvalues --- 0.13732 0.15379 0.15964 0.15989 0.16007 Eigenvalues --- 0.16052 0.16086 0.18408 0.20839 0.22944 Eigenvalues --- 0.24299 0.24918 0.26083 0.27464 0.27972 Eigenvalues --- 0.28295 0.29062 0.29764 0.31069 0.31443 Eigenvalues --- 0.31571 0.31603 0.33048 0.37130 0.37157 Eigenvalues --- 0.37216 0.37383 0.48442 0.49892 0.63562 Eigenvalues --- 0.76497 RFO step: Lambda=-7.14648737D-04 EMin= 2.30478269D-03 Quartic linear search produced a step of -0.00086. Iteration 1 RMS(Cart)= 0.01427271 RMS(Int)= 0.00020178 Iteration 2 RMS(Cart)= 0.00027538 RMS(Int)= 0.00007955 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86038 0.00071 0.00000 0.00116 0.00113 2.86151 R2 2.09269 0.00085 0.00000 0.00303 0.00302 2.09572 R3 2.89053 0.00055 0.00000 -0.00497 -0.00497 2.88556 R4 2.71546 0.00359 -0.00001 0.02007 0.02005 2.73551 R5 2.82026 0.00119 0.00000 0.00815 0.00811 2.82837 R6 2.08197 0.00157 0.00000 0.00878 0.00878 2.09075 R7 2.84505 0.00321 0.00000 0.01545 0.01549 2.86054 R8 3.54488 0.00173 0.00000 -0.00519 -0.00517 3.53971 R9 2.03789 0.00087 0.00000 0.00455 0.00455 2.04244 R10 2.53111 0.00298 -0.00001 0.01122 0.01114 2.54224 R11 2.04326 0.00108 0.00000 0.00497 0.00497 2.04823 R12 2.80394 0.00126 0.00000 0.00255 0.00261 2.80655 R13 2.52593 -0.00137 -0.00001 -0.00632 -0.00633 2.51960 R14 2.51012 0.00601 0.00002 0.01184 0.01186 2.52197 R15 3.22672 -0.00004 0.00000 -0.00614 -0.00612 3.22060 R16 2.74502 0.00297 0.00000 0.00935 0.00935 2.75437 R17 2.04174 0.00003 0.00000 -0.00065 -0.00065 2.04109 R18 2.03985 0.00027 0.00000 0.00132 0.00132 2.04117 R19 2.04268 0.00072 0.00000 0.00129 0.00129 2.04397 R20 2.04551 -0.00035 0.00000 -0.00357 -0.00357 2.04194 A1 1.99852 -0.00030 0.00000 0.00047 0.00039 1.99891 A2 1.89911 0.00014 0.00000 -0.00423 -0.00409 1.89502 A3 1.88789 -0.00117 0.00001 -0.01885 -0.01880 1.86909 A4 1.99620 -0.00007 0.00000 -0.00446 -0.00453 1.99167 A5 1.80319 0.00036 0.00000 0.00509 0.00508 1.80827 A6 1.86951 0.00106 -0.00001 0.02326 0.02314 1.89265 A7 1.99087 0.00001 0.00000 0.00016 0.00013 1.99100 A8 1.92032 -0.00003 0.00000 0.00115 0.00118 1.92150 A9 1.82428 -0.00041 0.00000 -0.00491 -0.00492 1.81935 A10 1.97509 -0.00023 0.00000 -0.00617 -0.00618 1.96891 A11 1.92125 -0.00018 0.00000 0.00032 0.00036 1.92161 A12 1.81797 0.00091 0.00000 0.01053 0.01052 1.82848 A13 2.06718 0.00077 0.00000 0.01012 0.01009 2.07727 A14 2.01177 -0.00026 0.00000 -0.00411 -0.00418 2.00759 A15 2.20417 -0.00051 0.00000 -0.00618 -0.00621 2.19796 A16 2.02428 -0.00029 0.00000 -0.00061 -0.00065 2.02363 A17 2.06361 0.00097 0.00000 0.00955 0.00956 2.07317 A18 2.19528 -0.00068 0.00000 -0.00895 -0.00893 2.18635 A19 1.97014 -0.00084 0.00000 -0.00940 -0.00934 1.96080 A20 2.13835 0.00017 0.00000 0.00388 0.00380 2.14215 A21 2.17469 0.00066 0.00000 0.00548 0.00539 2.18008 A22 1.95291 0.00072 0.00000 0.00796 0.00768 1.96059 A23 2.13114 0.00005 0.00000 0.00026 -0.00009 2.13105 A24 2.19912 -0.00077 0.00000 -0.00794 -0.00827 2.19085 A25 2.02956 0.00012 0.00000 0.00144 0.00127 2.03082 A26 1.69529 0.00020 0.00000 0.00063 0.00052 1.69581 A27 1.87111 0.00048 0.00000 0.00777 0.00775 1.87886 A28 1.93211 -0.00009 0.00000 0.00359 0.00360 1.93571 A29 2.15939 -0.00055 0.00000 -0.00844 -0.00844 2.15095 A30 2.15981 -0.00016 0.00000 -0.00159 -0.00160 2.15821 A31 1.96386 0.00072 0.00000 0.00998 0.00998 1.97385 A32 2.16198 -0.00051 0.00000 -0.00857 -0.00859 2.15339 A33 2.16090 -0.00033 0.00000 -0.00478 -0.00481 2.15609 A34 1.96028 0.00085 0.00000 0.01327 0.01324 1.97352 D1 -0.02810 -0.00003 -0.00001 0.01895 0.01899 -0.00910 D2 3.10187 -0.00004 0.00000 0.00330 0.00328 3.10515 D3 2.22997 -0.00025 0.00000 0.00956 0.00961 2.23958 D4 -0.92325 -0.00026 0.00000 -0.00609 -0.00610 -0.92935 D5 -2.02793 0.00045 -0.00001 0.02466 0.02465 -2.00328 D6 1.10203 0.00044 0.00000 0.00901 0.00894 1.11097 D7 0.87667 0.00054 0.00000 0.01943 0.01957 0.89623 D8 -2.25838 0.00001 0.00000 -0.02495 -0.02507 -2.28344 D9 3.13602 0.00020 0.00000 0.01278 0.01295 -3.13422 D10 0.00097 -0.00034 0.00000 -0.03161 -0.03169 -0.03071 D11 -1.16040 0.00128 -0.00001 0.03130 0.03148 -1.12893 D12 1.98774 0.00074 -0.00001 -0.01309 -0.01316 1.97458 D13 -0.98761 -0.00122 0.00001 -0.02502 -0.02500 -1.01261 D14 -3.11265 -0.00051 0.00001 -0.01920 -0.01914 -3.13178 D15 1.05684 -0.00110 0.00001 -0.02741 -0.02757 1.02928 D16 3.12933 -0.00008 0.00000 -0.00492 -0.00494 3.12439 D17 -0.00597 -0.00005 0.00000 -0.00300 -0.00301 -0.00899 D18 0.88806 0.00026 0.00000 0.00240 0.00238 0.89044 D19 -2.24724 0.00028 0.00000 0.00432 0.00431 -2.24293 D20 -1.05468 -0.00057 0.00000 -0.00772 -0.00772 -1.06239 D21 2.09321 -0.00055 0.00000 -0.00581 -0.00579 2.08742 D22 -0.87251 -0.00020 0.00000 0.00957 0.00951 -0.86300 D23 2.27217 0.00001 0.00000 0.02466 0.02459 2.29676 D24 -3.12240 0.00000 0.00000 0.01340 0.01335 -3.10905 D25 0.02228 0.00022 0.00000 0.02849 0.02843 0.05071 D26 1.07434 -0.00023 0.00000 0.00961 0.00957 1.08390 D27 -2.06417 -0.00002 0.00000 0.02470 0.02465 -2.03952 D28 0.97060 0.00023 0.00000 -0.00417 -0.00417 0.96643 D29 2.96573 0.00035 0.00000 0.00212 0.00212 2.96785 D30 3.11571 -0.00011 0.00000 -0.00677 -0.00679 3.10892 D31 -1.17236 0.00001 0.00000 -0.00048 -0.00050 -1.17285 D32 -1.04492 0.00006 0.00000 -0.00776 -0.00776 -1.05267 D33 0.95021 0.00018 0.00000 -0.00147 -0.00147 0.94874 D34 0.02900 -0.00012 0.00000 -0.00140 -0.00145 0.02755 D35 -3.11942 -0.00015 0.00000 -0.00340 -0.00345 -3.12287 D36 -3.12528 -0.00013 0.00000 -0.01834 -0.01830 3.13961 D37 0.00948 -0.00015 0.00000 -0.02034 -0.02029 -0.01080 D38 -0.00285 -0.00014 0.00000 -0.01784 -0.01785 -0.02070 D39 3.13189 0.00043 0.00000 0.02868 0.02865 -3.12265 D40 3.13558 -0.00036 0.00000 -0.03330 -0.03332 3.10226 D41 -0.01287 0.00021 0.00000 0.01321 0.01318 0.00030 D42 3.13166 -0.00031 0.00000 -0.03792 -0.03797 3.09369 D43 0.00770 -0.00020 0.00000 -0.03427 -0.03432 -0.02662 D44 -0.00647 -0.00007 0.00000 -0.02100 -0.02094 -0.02741 D45 -3.13043 0.00004 0.00000 -0.01735 -0.01729 3.13547 D46 3.13302 0.00072 0.00003 0.05956 0.05950 -3.09066 D47 -0.01577 0.00028 -0.00004 0.04498 0.04485 0.02907 D48 -0.00106 0.00010 0.00003 0.00858 0.00870 0.00765 D49 3.13333 -0.00034 -0.00004 -0.00600 -0.00595 3.12738 D50 0.00386 0.00068 -0.00001 0.01852 0.01847 0.02233 D51 -1.94164 0.00008 0.00000 0.00863 0.00861 -1.93303 Item Value Threshold Converged? Maximum Force 0.006006 0.000450 NO RMS Force 0.001029 0.000300 NO Maximum Displacement 0.051321 0.001800 NO RMS Displacement 0.014249 0.001200 NO Predicted change in Energy=-3.681164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709203 0.307598 0.058175 2 6 0 -1.460166 2.839013 0.116907 3 6 0 0.035878 1.233141 -0.880531 4 1 0 0.807167 0.823928 -1.517564 5 6 0 -0.368570 2.515944 -0.854780 6 1 0 0.036906 3.312420 -1.467969 7 1 0 -1.756726 3.904879 0.124578 8 1 0 -0.394062 -0.754309 0.003999 9 6 0 -1.102107 2.319579 1.492902 10 6 0 -0.663330 0.901002 1.464383 11 8 0 -2.088224 0.276396 -0.380893 12 16 0 -2.898933 1.774487 -0.435692 13 6 0 -1.199992 3.066024 2.593340 14 6 0 -0.307835 0.177688 2.528113 15 1 0 -0.987866 2.691159 3.583842 16 1 0 -0.311959 0.563616 3.538535 17 1 0 -1.516560 4.098728 2.589992 18 1 0 -0.005312 -0.858107 2.471629 19 8 0 -3.925455 1.848467 0.596406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641109 0.000000 3 C 1.514247 2.410779 0.000000 4 H 2.246982 3.445702 1.080811 0.000000 5 C 2.413775 1.496707 1.345298 2.164384 0.000000 6 H 3.451775 2.230958 2.160668 2.605447 1.083875 7 H 3.747285 1.106379 3.370735 4.331562 2.194370 8 H 1.109006 3.749838 2.217475 2.499787 3.381228 9 C 2.502176 1.513731 2.847551 3.865903 2.467438 10 C 1.526975 2.491290 2.469379 3.325704 2.841380 11 O 1.447568 2.685008 2.382605 3.158338 2.863102 12 S 2.681527 1.873135 3.017292 3.976077 2.669857 13 C 3.778472 2.500389 4.117599 5.094626 3.589343 14 C 2.505707 3.771529 3.584825 4.245981 4.112796 15 H 4.264897 3.502080 4.806714 5.721279 4.485042 16 H 3.512301 4.266539 4.483013 5.185012 4.807911 17 H 4.629751 2.776006 4.760902 5.744218 3.961003 18 H 2.771117 4.618442 3.951201 4.404886 4.751965 19 O 3.606695 2.699769 4.272251 5.283584 3.899090 6 7 8 9 10 6 H 0.000000 7 H 2.470694 0.000000 8 H 4.346344 4.855864 0.000000 9 C 3.324131 2.194086 3.488115 0.000000 10 C 3.860565 3.466102 2.223798 1.485160 0.000000 11 O 3.862040 3.678489 2.020069 2.942471 2.413607 12 S 3.471309 2.481352 3.586435 2.691689 3.061239 13 C 4.252630 2.666161 4.684992 1.333313 2.499974 14 C 5.090586 4.665642 2.692063 2.508032 1.334571 15 H 5.192006 3.745767 5.003911 2.126770 2.793223 16 H 5.722125 4.990640 3.773144 2.809333 2.130587 17 H 4.415720 2.484657 5.612426 2.130903 3.495776 18 H 5.737204 5.591254 2.500219 3.501221 2.131196 19 O 4.701607 3.025696 4.426751 2.999491 3.506071 11 12 13 14 15 11 O 0.000000 12 S 1.704269 0.000000 13 C 4.173373 3.705335 0.000000 14 C 3.412015 4.248258 3.023687 0.000000 15 H 4.770848 4.544131 1.080100 2.809722 0.000000 16 H 4.312718 4.894193 2.818517 1.081624 2.232787 17 H 4.874750 4.058056 1.080141 4.103584 1.802362 18 H 3.709784 4.874024 4.103764 1.080547 3.847040 19 O 2.608053 1.457548 3.591426 4.428337 4.273679 16 17 18 19 16 H 0.000000 17 H 3.853286 0.000000 18 H 1.803779 5.183444 0.000000 19 O 4.833665 3.852380 5.119523 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 -0.481297 -1.398549 -0.524898 2 6 0 0.462989 0.404439 1.158259 3 6 0 -0.150881 -1.908008 0.862264 4 1 0 -0.301978 -2.954505 1.086242 5 6 0 0.346753 -0.984279 1.704233 6 1 0 0.653875 -1.170411 2.726884 7 1 0 0.859284 1.142025 1.881440 8 1 0 -0.856590 -2.174254 -1.222989 9 6 0 -0.852175 0.833382 0.543659 10 6 0 -1.396674 -0.183644 -0.391689 11 8 0 0.762865 -0.970467 -1.128437 12 16 0 1.634557 0.232408 -0.293107 13 6 0 -1.424532 2.007333 0.811935 14 6 0 -2.527272 -0.067442 -1.091208 15 1 0 -2.340352 2.339803 0.345723 16 1 0 -3.167334 0.803370 -1.047406 17 1 0 -1.013023 2.730443 1.500759 18 1 0 -2.887443 -0.823868 -1.773614 19 8 0 1.617032 1.491651 -1.026896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3623073 1.1115943 0.9625164 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.4791284920 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\EXO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003608 -0.000479 -0.002597 Ang= -0.51 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) = -0.321407220364E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011685 0.000399759 -0.000441257 2 6 0.003533384 0.000165649 0.000900701 3 6 -0.001323237 0.003274435 -0.000785450 4 1 -0.000329301 0.000445143 0.000632514 5 6 0.000028115 -0.002519963 0.001377692 6 1 -0.000472340 -0.000553223 0.000351813 7 1 0.000482103 -0.000903868 -0.000104879 8 1 -0.000870137 0.000205127 -0.000238058 9 6 -0.000464394 -0.001604405 -0.004479423 10 6 -0.003511533 -0.001201270 0.001116016 11 8 0.003590824 0.000149019 0.000948662 12 16 -0.002399311 -0.000795652 0.001042897 13 6 -0.000381173 0.001596504 0.001241148 14 6 -0.000587260 0.000925636 -0.001564514 15 1 0.000600729 0.000326441 0.000529922 16 1 0.000883995 0.000348599 0.000037967 17 1 -0.000352070 -0.000173375 0.000162941 18 1 -0.000013922 -0.000220238 -0.000016936 19 8 0.001597212 0.000135680 -0.000711754 ------------------------------------------------------------------- Cartesian Forces: Max 0.004479423 RMS 0.001391094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003450074 RMS 0.000796821 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 10 9 11 12 DE= -7.09D-05 DEPred=-3.68D-04 R= 1.93D-01 Trust test= 1.93D-01 RLast= 1.59D-01 DXMaxT set to 6.00D-01 ITU= 0 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00234 0.00368 0.00405 0.00443 Eigenvalues --- 0.00536 0.00741 0.01271 0.01398 0.02854 Eigenvalues --- 0.04353 0.04857 0.04953 0.06953 0.07685 Eigenvalues --- 0.07998 0.08624 0.10511 0.11061 0.12856 Eigenvalues --- 0.13663 0.15352 0.15968 0.15971 0.16013 Eigenvalues --- 0.16057 0.16077 0.18421 0.20859 0.23348 Eigenvalues --- 0.24506 0.24870 0.26661 0.27468 0.27858 Eigenvalues --- 0.28790 0.29754 0.30850 0.31261 0.31538 Eigenvalues --- 0.31600 0.31623 0.35066 0.37100 0.37150 Eigenvalues --- 0.37215 0.37579 0.49239 0.49925 0.63684 Eigenvalues --- 0.81258 RFO step: Lambda=-1.42678726D-04 EMin= 2.33480977D-03 Quartic linear search produced a step of -0.44608. Iteration 1 RMS(Cart)= 0.01672894 RMS(Int)= 0.00036063 Iteration 2 RMS(Cart)= 0.00040297 RMS(Int)= 0.00004945 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00004945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86151 -0.00004 -0.00050 0.00128 0.00078 2.86229 R2 2.09572 -0.00043 -0.00135 0.00144 0.00009 2.09581 R3 2.88556 -0.00092 0.00222 -0.00116 0.00112 2.88669 R4 2.73551 -0.00336 -0.00894 0.00500 -0.00394 2.73157 R5 2.82837 -0.00215 -0.00362 0.00088 -0.00274 2.82562 R6 2.09075 -0.00100 -0.00392 0.00261 -0.00131 2.08945 R7 2.86054 -0.00281 -0.00691 0.00297 -0.00398 2.85656 R8 3.53971 0.00032 0.00231 -0.00051 0.00177 3.54148 R9 2.04244 -0.00078 -0.00203 0.00065 -0.00138 2.04106 R10 2.54224 -0.00345 -0.00497 0.00217 -0.00279 2.53946 R11 2.04823 -0.00078 -0.00222 0.00125 -0.00096 2.04726 R12 2.80655 -0.00092 -0.00116 -0.00260 -0.00374 2.80281 R13 2.51960 0.00259 0.00282 0.00498 0.00780 2.52740 R14 2.52197 -0.00173 -0.00529 0.00413 -0.00116 2.52082 R15 3.22060 -0.00029 0.00273 -0.00195 0.00075 3.22135 R16 2.75437 -0.00162 -0.00417 0.00736 0.00319 2.75756 R17 2.04109 0.00049 0.00029 0.00048 0.00077 2.04186 R18 2.04117 -0.00006 -0.00059 0.00050 -0.00009 2.04108 R19 2.04397 0.00016 -0.00058 0.00098 0.00041 2.04438 R20 2.04194 0.00021 0.00159 -0.00108 0.00051 2.04245 A1 1.99891 0.00043 -0.00018 0.00109 0.00093 1.99984 A2 1.89502 -0.00015 0.00182 -0.00048 0.00133 1.89635 A3 1.86909 0.00035 0.00839 -0.00798 0.00038 1.86947 A4 1.99167 0.00031 0.00202 0.00065 0.00266 1.99433 A5 1.80827 -0.00057 -0.00227 -0.00060 -0.00286 1.80541 A6 1.89265 -0.00044 -0.01032 0.00715 -0.00309 1.88955 A7 1.99100 -0.00018 -0.00006 -0.00042 -0.00048 1.99052 A8 1.92150 0.00048 -0.00053 0.00064 0.00009 1.92159 A9 1.81935 0.00020 0.00220 0.00007 0.00230 1.82166 A10 1.96891 -0.00016 0.00276 -0.00287 -0.00009 1.96882 A11 1.92161 0.00022 -0.00016 0.00037 0.00018 1.92179 A12 1.82848 -0.00057 -0.00469 0.00275 -0.00195 1.82653 A13 2.07727 0.00004 -0.00450 0.00448 -0.00001 2.07726 A14 2.00759 0.00012 0.00186 -0.00184 0.00006 2.00764 A15 2.19796 -0.00016 0.00277 -0.00290 -0.00012 2.19784 A16 2.02363 0.00051 0.00029 -0.00001 0.00027 2.02390 A17 2.07317 -0.00035 -0.00427 0.00412 -0.00018 2.07300 A18 2.18635 -0.00016 0.00398 -0.00402 -0.00006 2.18628 A19 1.96080 0.00013 0.00417 -0.00335 0.00087 1.96167 A20 2.14215 -0.00071 -0.00169 0.00041 -0.00131 2.14084 A21 2.18008 0.00058 -0.00241 0.00301 0.00057 2.18066 A22 1.96059 -0.00029 -0.00343 0.00352 0.00005 1.96064 A23 2.13105 0.00002 0.00004 -0.00010 -0.00035 2.13070 A24 2.19085 0.00030 0.00369 -0.00244 0.00096 2.19180 A25 2.03082 0.00037 -0.00057 0.00073 0.00023 2.03106 A26 1.69581 -0.00083 -0.00023 -0.00096 -0.00119 1.69462 A27 1.87886 -0.00058 -0.00346 0.00189 -0.00155 1.87731 A28 1.93571 0.00058 -0.00161 0.00322 0.00161 1.93732 A29 2.15095 0.00042 0.00376 -0.00163 0.00211 2.15306 A30 2.15821 -0.00009 0.00071 -0.00093 -0.00024 2.15797 A31 1.97385 -0.00033 -0.00445 0.00277 -0.00171 1.97214 A32 2.15339 0.00000 0.00383 -0.00267 0.00118 2.15457 A33 2.15609 -0.00001 0.00214 -0.00283 -0.00068 2.15542 A34 1.97352 0.00002 -0.00590 0.00539 -0.00050 1.97302 D1 -0.00910 -0.00028 -0.00847 0.00629 -0.00222 -0.01132 D2 3.10515 -0.00014 -0.00146 -0.00349 -0.00497 3.10019 D3 2.23958 0.00036 -0.00429 0.00764 0.00329 2.24287 D4 -0.92935 0.00050 0.00272 -0.00215 0.00054 -0.92881 D5 -2.00328 -0.00004 -0.01099 0.01153 0.00055 -2.00273 D6 1.11097 0.00010 -0.00399 0.00175 -0.00220 1.10877 D7 0.89623 -0.00089 -0.00873 -0.00089 -0.00967 0.88656 D8 -2.28344 -0.00009 0.01118 0.02581 0.03703 -2.24641 D9 -3.13422 -0.00019 -0.00578 0.00069 -0.00515 -3.13937 D10 -0.03071 0.00061 0.01413 0.02739 0.04155 0.01084 D11 -1.12893 -0.00100 -0.01404 0.00496 -0.00917 -1.13810 D12 1.97458 -0.00019 0.00587 0.03166 0.03753 2.01211 D13 -1.01261 0.00047 0.01115 -0.01655 -0.00542 -1.01803 D14 -3.13178 0.00010 0.00854 -0.01373 -0.00521 -3.13699 D15 1.02928 0.00026 0.01230 -0.01766 -0.00525 1.02402 D16 3.12439 -0.00005 0.00221 -0.00479 -0.00258 3.12181 D17 -0.00899 -0.00005 0.00134 -0.01544 -0.01410 -0.02309 D18 0.89044 -0.00009 -0.00106 -0.00107 -0.00214 0.88830 D19 -2.24293 -0.00009 -0.00192 -0.01173 -0.01367 -2.25660 D20 -1.06239 0.00026 0.00344 -0.00453 -0.00109 -1.06348 D21 2.08742 0.00025 0.00258 -0.01518 -0.01262 2.07481 D22 -0.86300 0.00010 -0.00424 -0.00314 -0.00737 -0.87037 D23 2.29676 -0.00016 -0.01097 -0.00762 -0.01857 2.27820 D24 -3.10905 0.00008 -0.00596 -0.00078 -0.00673 -3.11578 D25 0.05071 -0.00018 -0.01268 -0.00527 -0.01792 0.03279 D26 1.08390 0.00025 -0.00427 -0.00141 -0.00566 1.07825 D27 -2.03952 0.00000 -0.01099 -0.00590 -0.01685 -2.05637 D28 0.96643 -0.00029 0.00186 -0.00724 -0.00536 0.96107 D29 2.96785 -0.00016 -0.00094 -0.00359 -0.00454 2.96331 D30 3.10892 -0.00026 0.00303 -0.00750 -0.00445 3.10446 D31 -1.17285 -0.00013 0.00022 -0.00386 -0.00363 -1.17648 D32 -1.05267 -0.00067 0.00346 -0.00910 -0.00562 -1.05830 D33 0.94874 -0.00054 0.00065 -0.00545 -0.00479 0.94395 D34 0.02755 0.00012 0.00065 0.00424 0.00489 0.03244 D35 -3.12287 0.00013 0.00154 0.01572 0.01727 -3.10560 D36 3.13961 0.00027 0.00816 -0.00620 0.00193 3.14154 D37 -0.01080 0.00028 0.00905 0.00529 0.01430 0.00350 D38 -0.02070 0.00015 0.00796 0.00360 0.01157 -0.00913 D39 -3.12265 -0.00068 -0.01278 -0.02426 -0.03704 3.12349 D40 3.10226 0.00040 0.01486 0.00816 0.02305 3.12531 D41 0.00030 -0.00043 -0.00588 -0.01969 -0.02557 -0.02526 D42 3.09369 0.00066 0.01694 0.05728 0.07425 -3.11525 D43 -0.02662 0.00048 0.01531 0.04401 0.05935 0.03273 D44 -0.02741 0.00038 0.00934 0.05230 0.06162 0.03421 D45 3.13547 0.00020 0.00771 0.03903 0.04672 -3.10100 D46 -3.09066 -0.00125 -0.02654 -0.02821 -0.05472 3.13781 D47 0.02907 -0.00051 -0.02001 -0.03476 -0.05473 -0.02566 D48 0.00765 -0.00035 -0.00388 0.00228 -0.00164 0.00601 D49 3.12738 0.00039 0.00265 -0.00427 -0.00165 3.12573 D50 0.02233 0.00012 -0.00824 0.01645 0.00825 0.03057 D51 -1.93303 0.00098 -0.00384 0.01387 0.01005 -1.92298 Item Value Threshold Converged? Maximum Force 0.003450 0.000450 NO RMS Force 0.000797 0.000300 NO Maximum Displacement 0.098581 0.001800 NO RMS Displacement 0.016728 0.001200 NO Predicted change in Energy=-1.952350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716353 0.305452 0.057008 2 6 0 -1.461202 2.837187 0.117739 3 6 0 0.040438 1.233962 -0.869994 4 1 0 0.817022 0.826354 -1.500348 5 6 0 -0.363527 2.515391 -0.845249 6 1 0 0.039082 3.310159 -1.461633 7 1 0 -1.755120 3.903061 0.126161 8 1 0 -0.404882 -0.757463 0.000486 9 6 0 -1.115621 2.313828 1.493123 10 6 0 -0.689119 0.893540 1.466575 11 8 0 -2.088762 0.277991 -0.395937 12 16 0 -2.899918 1.776476 -0.445402 13 6 0 -1.202176 3.067187 2.594807 14 6 0 -0.307609 0.177767 2.525615 15 1 0 -0.935699 2.712110 3.579897 16 1 0 -0.276671 0.572561 3.532370 17 1 0 -1.550114 4.089706 2.594686 18 1 0 -0.016302 -0.861541 2.469565 19 8 0 -3.929814 1.847924 0.585901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639729 0.000000 3 C 1.514661 2.408500 0.000000 4 H 2.246761 3.442667 1.080080 0.000000 5 C 2.412962 1.495256 1.343823 2.162336 0.000000 6 H 3.450394 2.229119 2.158849 2.603070 1.083365 7 H 3.745212 1.105689 3.367558 4.327537 2.192213 8 H 1.109052 3.748476 2.218518 2.500806 3.380614 9 C 2.501083 1.511626 2.843749 3.861160 2.464601 10 C 1.527570 2.488621 2.471376 3.328004 2.842700 11 O 1.445482 2.684619 2.381618 3.156582 2.860818 12 S 2.680352 1.874070 3.019983 3.978855 2.671920 13 C 3.782014 2.501172 4.112135 5.086137 3.583545 14 C 2.505473 3.768442 3.573072 4.230111 4.102479 15 H 4.272103 3.504045 4.789499 5.695348 4.466318 16 H 3.513234 4.265132 4.463051 5.156436 4.790165 17 H 4.632013 2.777044 4.763311 5.746486 3.964796 18 H 2.769905 4.615128 3.942970 4.393590 4.744705 19 O 3.603509 2.700345 4.273112 5.284741 3.900270 6 7 8 9 10 6 H 0.000000 7 H 2.468155 0.000000 8 H 4.345163 4.853805 0.000000 9 C 3.325147 2.191622 3.487972 0.000000 10 C 3.865841 3.462699 2.226212 1.483181 0.000000 11 O 3.854539 3.677640 2.016127 2.942819 2.409741 12 S 3.467367 2.481857 3.583974 2.688930 3.053337 13 C 4.249055 2.664328 4.689790 1.337441 2.502175 14 C 5.082344 4.661596 2.694512 2.506327 1.333958 15 H 5.169612 3.744076 5.013171 2.132047 2.798951 16 H 5.703877 4.988016 3.776190 2.809693 2.130880 17 H 4.425716 2.484044 5.615735 2.134471 3.497059 18 H 5.732405 5.587169 2.501635 3.499272 2.130488 19 O 4.699220 3.027250 4.422205 2.993293 3.491209 11 12 13 14 15 11 O 0.000000 12 S 1.704664 0.000000 13 C 4.184519 3.713642 0.000000 14 C 3.423159 4.254747 3.025522 0.000000 15 H 4.802264 4.575652 1.080505 2.815830 0.000000 16 H 4.336132 4.914622 2.821124 1.081839 2.239251 17 H 4.874744 4.051559 1.080095 4.105101 1.801643 18 H 3.715471 4.875593 4.105713 1.080816 3.853453 19 O 2.611162 1.459238 3.600321 4.435344 4.321522 16 17 18 19 16 H 0.000000 17 H 3.856322 0.000000 18 H 1.803883 5.184889 0.000000 19 O 4.863505 3.837156 5.119078 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 -0.476249 -1.400680 -0.520170 2 6 0 0.455237 0.413828 1.155558 3 6 0 -0.164993 -1.896678 0.876721 4 1 0 -0.323452 -2.939308 1.109926 5 6 0 0.329103 -0.967935 1.712883 6 1 0 0.637350 -1.147814 2.735774 7 1 0 0.846124 1.156205 1.875718 8 1 0 -0.844512 -2.182008 -1.215804 9 6 0 -0.850440 0.840681 0.524673 10 6 0 -1.384218 -0.176917 -0.413090 11 8 0 0.775141 -0.985804 -1.112893 12 16 0 1.639428 0.228096 -0.285044 13 6 0 -1.432421 2.014386 0.793866 14 6 0 -2.525926 -0.079886 -1.096122 15 1 0 -2.376871 2.320888 0.367766 16 1 0 -3.186909 0.774324 -1.034456 17 1 0 -1.006640 2.756063 1.453587 18 1 0 -2.876423 -0.837376 -1.782797 19 8 0 1.624850 1.481893 -1.031473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3647071 1.1103488 0.9615730 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.4930192262 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\EXO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004071 0.002802 0.000227 Ang= 0.57 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) = -0.322140985082E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000981313 -0.000093260 0.000549322 2 6 0.001058222 0.000248193 0.000858122 3 6 -0.000945442 0.001371915 -0.000406904 4 1 -0.000067223 0.000161534 0.000382672 5 6 -0.000591094 -0.001332345 0.000552211 6 1 0.000029865 -0.000132812 0.000503342 7 1 0.000265870 -0.000459714 -0.000151077 8 1 -0.000462499 0.000276083 -0.000031723 9 6 -0.000707588 0.002087034 0.001147586 10 6 0.001709139 -0.000363383 -0.000058465 11 8 0.001815720 0.000412415 0.000031514 12 16 -0.003326279 -0.000857529 0.001794811 13 6 0.000780816 -0.001031576 -0.002590617 14 6 -0.001002475 0.000084184 -0.000679661 15 1 -0.001130731 -0.000383269 0.000149939 16 1 0.000006671 0.000078924 -0.000013928 17 1 0.000552447 -0.000044034 -0.000196475 18 1 0.000292024 -0.000050105 -0.000014696 19 8 0.002703867 0.000027747 -0.001825973 ------------------------------------------------------------------- Cartesian Forces: Max 0.003326279 RMS 0.001023573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003197457 RMS 0.000592064 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 11 12 13 DE= -7.34D-05 DEPred=-1.95D-04 R= 3.76D-01 Trust test= 3.76D-01 RLast= 1.77D-01 DXMaxT set to 6.00D-01 ITU= 0 0 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00226 0.00268 0.00383 0.00422 0.00444 Eigenvalues --- 0.00700 0.01178 0.01311 0.01730 0.01987 Eigenvalues --- 0.04314 0.04838 0.04944 0.06979 0.07644 Eigenvalues --- 0.07950 0.08785 0.10405 0.10917 0.12952 Eigenvalues --- 0.14065 0.15233 0.15926 0.15986 0.16010 Eigenvalues --- 0.16040 0.16084 0.18448 0.20798 0.23682 Eigenvalues --- 0.24610 0.25181 0.26198 0.27342 0.27648 Eigenvalues --- 0.29531 0.30056 0.30648 0.31157 0.31552 Eigenvalues --- 0.31607 0.31628 0.35040 0.37091 0.37153 Eigenvalues --- 0.37231 0.37752 0.49550 0.56648 0.64063 Eigenvalues --- 0.78734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-7.21731397D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61509 0.38491 Iteration 1 RMS(Cart)= 0.01784455 RMS(Int)= 0.00070452 Iteration 2 RMS(Cart)= 0.00067499 RMS(Int)= 0.00014607 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00014607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86229 -0.00022 -0.00030 0.00122 0.00091 2.86321 R2 2.09581 -0.00039 -0.00003 0.00012 0.00009 2.09589 R3 2.88669 -0.00083 -0.00043 -0.00146 -0.00192 2.88477 R4 2.73157 -0.00156 0.00152 -0.00350 -0.00198 2.72959 R5 2.82562 -0.00135 0.00106 -0.00412 -0.00306 2.82257 R6 2.08945 -0.00051 0.00050 -0.00036 0.00015 2.08959 R7 2.85656 -0.00151 0.00153 -0.00285 -0.00131 2.85525 R8 3.54148 0.00054 -0.00068 0.00503 0.00436 3.54584 R9 2.04106 -0.00033 0.00053 -0.00043 0.00011 2.04116 R10 2.53946 -0.00145 0.00107 -0.00240 -0.00132 2.53813 R11 2.04726 -0.00037 0.00037 -0.00011 0.00026 2.04752 R12 2.80281 0.00018 0.00144 -0.00042 0.00100 2.80381 R13 2.52740 -0.00301 -0.00300 0.00365 0.00064 2.52804 R14 2.52082 -0.00082 0.00045 -0.00168 -0.00124 2.51958 R15 3.22135 -0.00034 -0.00029 0.00155 0.00128 3.22263 R16 2.75756 -0.00320 -0.00123 -0.00329 -0.00452 2.75304 R17 2.04186 -0.00002 -0.00029 0.00137 0.00108 2.04293 R18 2.04108 -0.00022 0.00003 0.00025 0.00028 2.04137 R19 2.04438 0.00002 -0.00016 0.00135 0.00120 2.04558 R20 2.04245 0.00013 -0.00020 -0.00010 -0.00030 2.04215 A1 1.99984 0.00032 -0.00036 0.00268 0.00232 2.00215 A2 1.89635 -0.00019 -0.00051 0.00176 0.00125 1.89760 A3 1.86947 -0.00001 -0.00015 -0.00620 -0.00635 1.86312 A4 1.99433 0.00003 -0.00102 0.00176 0.00075 1.99509 A5 1.80541 -0.00028 0.00110 -0.00381 -0.00270 1.80271 A6 1.88955 0.00012 0.00119 0.00298 0.00414 1.89370 A7 1.99052 0.00000 0.00018 -0.00060 -0.00042 1.99010 A8 1.92159 0.00008 -0.00004 0.00233 0.00231 1.92390 A9 1.82166 -0.00001 -0.00089 0.00124 0.00033 1.82199 A10 1.96882 -0.00005 0.00004 -0.00256 -0.00253 1.96629 A11 1.92179 0.00012 -0.00007 0.00073 0.00067 1.92246 A12 1.82653 -0.00015 0.00075 -0.00087 -0.00012 1.82641 A13 2.07726 -0.00007 0.00000 0.00253 0.00252 2.07978 A14 2.00764 0.00011 -0.00002 -0.00075 -0.00079 2.00686 A15 2.19784 -0.00004 0.00005 -0.00151 -0.00148 2.19636 A16 2.02390 0.00029 -0.00010 0.00081 0.00072 2.02462 A17 2.07300 -0.00025 0.00007 0.00138 0.00144 2.07444 A18 2.18628 -0.00003 0.00002 -0.00218 -0.00217 2.18412 A19 1.96167 0.00012 -0.00033 -0.00223 -0.00260 1.95907 A20 2.14084 -0.00050 0.00050 -0.00176 -0.00124 2.13959 A21 2.18066 0.00038 -0.00022 0.00396 0.00375 2.18441 A22 1.96064 -0.00027 -0.00002 0.00178 0.00182 1.96246 A23 2.13070 -0.00004 0.00013 -0.00096 -0.00067 2.13003 A24 2.19180 0.00030 -0.00037 -0.00106 -0.00128 2.19053 A25 2.03106 0.00034 -0.00009 0.00153 0.00139 2.03245 A26 1.69462 -0.00044 0.00046 -0.00318 -0.00274 1.69189 A27 1.87731 -0.00063 0.00060 -0.00258 -0.00198 1.87533 A28 1.93732 0.00027 -0.00062 0.00347 0.00285 1.94017 A29 2.15306 0.00006 -0.00081 0.00079 -0.00087 2.15219 A30 2.15797 -0.00016 0.00009 -0.00105 -0.00181 2.15616 A31 1.97214 0.00009 0.00066 -0.00010 -0.00030 1.97184 A32 2.15457 -0.00012 -0.00045 -0.00167 -0.00213 2.15244 A33 2.15542 0.00010 0.00026 -0.00097 -0.00072 2.15470 A34 1.97302 0.00003 0.00019 0.00279 0.00297 1.97599 D1 -0.01132 -0.00021 0.00085 -0.01400 -0.01316 -0.02448 D2 3.10019 -0.00008 0.00191 -0.00476 -0.00285 3.09734 D3 2.24287 -0.00007 -0.00127 -0.00791 -0.00917 2.23371 D4 -0.92881 0.00007 -0.00021 0.00134 0.00114 -0.92767 D5 -2.00273 -0.00003 -0.00021 -0.00682 -0.00705 -2.00979 D6 1.10877 0.00010 0.00085 0.00243 0.00326 1.11203 D7 0.88656 -0.00021 0.00372 -0.00803 -0.00432 0.88225 D8 -2.24641 -0.00035 -0.01425 0.02021 0.00596 -2.24045 D9 -3.13937 0.00009 0.00198 -0.00145 0.00052 -3.13884 D10 0.01084 -0.00005 -0.01599 0.02679 0.01081 0.02164 D11 -1.13810 -0.00017 0.00353 -0.00323 0.00030 -1.13779 D12 2.01211 -0.00030 -0.01445 0.02501 0.01058 2.02269 D13 -1.01803 0.00021 0.00209 -0.01516 -0.01307 -1.03110 D14 -3.13699 -0.00001 0.00200 -0.01340 -0.01142 3.13478 D15 1.02402 0.00004 0.00202 -0.01484 -0.01284 1.01118 D16 3.12181 0.00004 0.00099 -0.00372 -0.00272 3.11909 D17 -0.02309 0.00013 0.00543 -0.00013 0.00530 -0.01779 D18 0.88830 0.00004 0.00082 -0.00173 -0.00090 0.88740 D19 -2.25660 0.00013 0.00526 0.00186 0.00713 -2.24947 D20 -1.06348 0.00018 0.00042 -0.00233 -0.00191 -1.06538 D21 2.07481 0.00028 0.00486 0.00126 0.00612 2.08093 D22 -0.87037 0.00011 0.00284 -0.00493 -0.00209 -0.87246 D23 2.27820 0.00013 0.00715 -0.00046 0.00668 2.28487 D24 -3.11578 0.00009 0.00259 -0.00400 -0.00141 -3.11719 D25 0.03279 0.00010 0.00690 0.00047 0.00736 0.04015 D26 1.07825 0.00006 0.00218 -0.00295 -0.00078 1.07747 D27 -2.05637 0.00008 0.00649 0.00152 0.00799 -2.04839 D28 0.96107 -0.00016 0.00206 -0.00878 -0.00670 0.95436 D29 2.96331 -0.00022 0.00175 -0.00703 -0.00528 2.95803 D30 3.10446 -0.00009 0.00171 -0.00835 -0.00664 3.09783 D31 -1.17648 -0.00015 0.00140 -0.00661 -0.00521 -1.18169 D32 -1.05830 -0.00018 0.00216 -0.01153 -0.00936 -1.06766 D33 0.94395 -0.00024 0.00185 -0.00978 -0.00794 0.93601 D34 0.03244 -0.00002 -0.00188 0.00405 0.00217 0.03461 D35 -3.10560 -0.00011 -0.00665 0.00019 -0.00644 -3.11204 D36 3.14154 0.00012 -0.00074 0.01411 0.01335 -3.12829 D37 0.00350 0.00003 -0.00551 0.01025 0.00475 0.00825 D38 -0.00913 -0.00013 -0.00445 0.00843 0.00397 -0.00515 D39 3.12349 0.00001 0.01426 -0.02100 -0.00673 3.11676 D40 3.12531 -0.00015 -0.00887 0.00380 -0.00509 3.12022 D41 -0.02526 -0.00001 0.00984 -0.02562 -0.01579 -0.04105 D42 -3.11525 -0.00104 -0.02858 -0.07214 -0.10070 3.06724 D43 0.03273 -0.00046 -0.02284 0.00486 -0.01802 0.01471 D44 0.03421 -0.00102 -0.02372 -0.06706 -0.09074 -0.05654 D45 -3.10100 -0.00044 -0.01798 0.00994 -0.00807 -3.10907 D46 3.13781 0.00005 0.02106 -0.04767 -0.02660 3.11121 D47 -0.02566 0.00030 0.02107 -0.03829 -0.01722 -0.04287 D48 0.00601 -0.00010 0.00063 -0.01556 -0.01494 -0.00893 D49 3.12573 0.00015 0.00063 -0.00618 -0.00556 3.12018 D50 0.03057 0.00011 -0.00317 0.01710 0.01391 0.04448 D51 -1.92298 0.00094 -0.00387 0.02043 0.01657 -1.90642 Item Value Threshold Converged? Maximum Force 0.003197 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.150124 0.001800 NO RMS Displacement 0.017875 0.001200 NO Predicted change in Energy=-1.325235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718492 0.304449 0.057141 2 6 0 -1.456226 2.836973 0.118381 3 6 0 0.037086 1.230845 -0.873747 4 1 0 0.818073 0.825323 -1.500089 5 6 0 -0.365271 2.512040 -0.848672 6 1 0 0.041522 3.305631 -1.464066 7 1 0 -1.746337 3.903960 0.127917 8 1 0 -0.412582 -0.760136 0.000756 9 6 0 -1.107974 2.316111 1.493280 10 6 0 -0.688297 0.893265 1.465245 11 8 0 -2.088290 0.280951 -0.400561 12 16 0 -2.902653 1.778829 -0.437473 13 6 0 -1.196911 3.071474 2.593815 14 6 0 -0.298995 0.179737 2.522137 15 1 0 -1.015141 2.692949 3.590008 16 1 0 -0.243555 0.583884 3.524804 17 1 0 -1.533669 4.097867 2.587629 18 1 0 -0.017891 -0.862247 2.466693 19 8 0 -3.920743 1.849746 0.602173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.638499 0.000000 3 C 1.515143 2.407061 0.000000 4 H 2.248846 3.440729 1.080136 0.000000 5 C 2.412202 1.493639 1.343123 2.160940 0.000000 6 H 3.449461 2.228683 2.157135 2.599280 1.083502 7 H 3.744056 1.105765 3.365928 4.324882 2.190551 8 H 1.109099 3.747295 2.220577 2.506138 3.380961 9 C 2.502194 1.510935 2.844605 3.859062 2.464697 10 C 1.526556 2.486314 2.472048 3.326706 2.842356 11 O 1.444434 2.683663 2.375590 3.154719 2.854357 12 S 2.681231 1.876377 3.022033 3.985238 2.673011 13 C 3.784182 2.500002 4.115173 5.085804 3.585430 14 C 2.503545 3.765386 3.570687 4.224089 4.099559 15 H 4.274820 3.502498 4.813526 5.723442 4.489648 16 H 3.511173 4.260363 4.454723 5.141487 4.781201 17 H 4.632268 2.773633 4.761114 5.740180 3.960829 18 H 2.767302 4.611681 3.942409 4.391137 4.743219 19 O 3.597140 2.698613 4.269167 5.284441 3.896789 6 7 8 9 10 6 H 0.000000 7 H 2.467559 0.000000 8 H 4.345385 4.852717 0.000000 9 C 3.323610 2.189289 3.489196 0.000000 10 C 3.864325 3.460083 2.225867 1.483713 0.000000 11 O 3.849133 3.677283 2.013186 2.947800 2.411668 12 S 3.471769 2.484535 3.583133 2.690233 3.050890 13 C 4.249111 2.659991 4.692586 1.337782 2.505385 14 C 5.077103 4.657996 2.693256 2.505412 1.333304 15 H 5.199575 3.739955 5.016932 2.132345 2.803624 16 H 5.690166 4.981977 3.775430 2.806229 2.129623 17 H 4.418721 2.476491 5.616844 2.133886 3.499124 18 H 5.729362 5.583379 2.499410 3.498252 2.129358 19 O 4.699839 3.028655 4.413659 2.987179 3.479721 11 12 13 14 15 11 O 0.000000 12 S 1.705341 0.000000 13 C 4.189017 3.710687 0.000000 14 C 3.428409 4.253872 3.028784 0.000000 15 H 4.784770 4.540806 1.081074 2.823021 0.000000 16 H 4.347793 4.919180 2.822008 1.082473 2.246721 17 H 4.879111 4.050098 1.080244 4.108583 1.802063 18 H 3.716799 4.871479 4.108577 1.080659 3.859503 19 O 2.612370 1.456846 3.588665 4.426314 4.252137 16 17 18 19 16 H 0.000000 17 H 3.858856 0.000000 18 H 1.806050 5.187961 0.000000 19 O 4.864760 3.833301 5.105251 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 -0.474533 -1.400164 -0.523309 2 6 0 0.453701 0.410119 1.156851 3 6 0 -0.160629 -1.899758 0.872230 4 1 0 -0.325614 -2.940837 1.108088 5 6 0 0.333024 -0.972424 1.709091 6 1 0 0.637292 -1.154993 2.732842 7 1 0 0.842150 1.151301 1.879674 8 1 0 -0.840189 -2.178887 -1.223300 9 6 0 -0.852544 0.838050 0.529536 10 6 0 -1.382105 -0.177610 -0.413547 11 8 0 0.779608 -0.988781 -1.110067 12 16 0 1.638316 0.233633 -0.287563 13 6 0 -1.430524 2.013904 0.799663 14 6 0 -2.527083 -0.083581 -1.090218 15 1 0 -2.329029 2.360557 0.308501 16 1 0 -3.199294 0.760810 -1.007251 17 1 0 -1.006624 2.747300 1.470010 18 1 0 -2.872298 -0.836282 -1.784546 19 8 0 1.610980 1.486491 -1.030532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3633907 1.1132909 0.9621426 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5766652364 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\EXO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000631 -0.000549 -0.000662 Ang= -0.12 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) = -0.321641704920E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-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 -0.001232115 -0.000268796 -0.000539703 2 6 0.001167888 0.001266830 0.000527211 3 6 0.000350351 0.000585352 0.000386106 4 1 -0.000435158 -0.000131049 0.000179487 5 6 0.000211740 -0.000547409 0.000128383 6 1 -0.000221401 -0.000064607 0.000328876 7 1 0.000078313 -0.000446201 -0.000353806 8 1 -0.000097057 0.000328742 0.000005786 9 6 -0.000534042 0.001799401 0.001255048 10 6 0.001562948 0.000648495 -0.000114657 11 8 0.000155936 0.000564321 0.000241376 12 16 -0.000776089 -0.000894725 0.000849831 13 6 -0.004452668 -0.003254787 -0.002111393 14 6 -0.000290628 0.000054253 0.000186742 15 1 0.001995593 0.000676295 -0.000435014 16 1 -0.000515129 -0.000393436 -0.000074532 17 1 0.001484992 0.000166768 -0.000166325 18 1 0.000457984 -0.000103760 0.000157564 19 8 0.001088540 0.000014315 -0.000450980 ------------------------------------------------------------------- Cartesian Forces: Max 0.004452668 RMS 0.001037896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003528774 RMS 0.000549399 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 8 7 10 9 11 12 13 14 DE= 4.99D-05 DEPred=-1.33D-04 R=-3.77D-01 Trust test=-3.77D-01 RLast= 1.52D-01 DXMaxT set to 3.00D-01 ITU= -1 0 0 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00192 0.00333 0.00418 0.00443 0.00676 Eigenvalues --- 0.00801 0.01157 0.01459 0.01698 0.03114 Eigenvalues --- 0.04355 0.04812 0.05032 0.07031 0.07615 Eigenvalues --- 0.07945 0.08788 0.10445 0.10957 0.12956 Eigenvalues --- 0.14056 0.15148 0.15903 0.15986 0.16011 Eigenvalues --- 0.16044 0.16113 0.18459 0.20768 0.23616 Eigenvalues --- 0.24350 0.25130 0.26321 0.27274 0.27615 Eigenvalues --- 0.29628 0.30362 0.30651 0.31294 0.31571 Eigenvalues --- 0.31602 0.31611 0.35075 0.37090 0.37149 Eigenvalues --- 0.37229 0.37917 0.49558 0.56077 0.64259 Eigenvalues --- 0.77573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-8.73945822D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.34842 0.46269 0.18889 Iteration 1 RMS(Cart)= 0.01099116 RMS(Int)= 0.00043560 Iteration 2 RMS(Cart)= 0.00038571 RMS(Int)= 0.00021931 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00021931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86321 -0.00022 -0.00074 0.00152 0.00078 2.86398 R2 2.09589 -0.00034 -0.00007 0.00043 0.00035 2.09625 R3 2.88477 -0.00029 0.00104 -0.00348 -0.00247 2.88231 R4 2.72959 -0.00051 0.00203 -0.00166 0.00038 2.72996 R5 2.82257 -0.00040 0.00251 -0.00417 -0.00166 2.82091 R6 2.08959 -0.00045 0.00015 0.00036 0.00051 2.09011 R7 2.85525 -0.00105 0.00160 -0.00279 -0.00118 2.85408 R8 3.54584 0.00000 -0.00317 0.00539 0.00223 3.54807 R9 2.04116 -0.00037 0.00019 -0.00027 -0.00008 2.04108 R10 2.53813 -0.00039 0.00139 -0.00149 -0.00010 2.53804 R11 2.04752 -0.00032 0.00001 0.00026 0.00027 2.04779 R12 2.80381 -0.00016 0.00005 0.00048 0.00051 2.80432 R13 2.52804 -0.00353 -0.00189 0.00215 0.00026 2.52830 R14 2.51958 0.00035 0.00102 0.00061 0.00163 2.52121 R15 3.22263 -0.00070 -0.00097 0.00089 -0.00008 3.22255 R16 2.75304 -0.00108 0.00234 -0.00291 -0.00057 2.75247 R17 2.04293 -0.00030 -0.00085 0.00145 0.00060 2.04354 R18 2.04137 -0.00030 -0.00017 0.00025 0.00008 2.04144 R19 2.04558 -0.00024 -0.00086 0.00185 0.00099 2.04657 R20 2.04215 0.00021 0.00010 -0.00063 -0.00054 2.04161 A1 2.00215 0.00003 -0.00168 0.00379 0.00211 2.00427 A2 1.89760 -0.00016 -0.00106 0.00179 0.00072 1.89832 A3 1.86312 0.00041 0.00407 -0.01082 -0.00675 1.85637 A4 1.99509 0.00003 -0.00099 0.00105 0.00007 1.99516 A5 1.80271 -0.00006 0.00230 -0.00400 -0.00169 1.80102 A6 1.89370 -0.00022 -0.00211 0.00725 0.00513 1.89882 A7 1.99010 -0.00004 0.00036 -0.00032 0.00005 1.99015 A8 1.92390 -0.00003 -0.00152 0.00428 0.00276 1.92666 A9 1.82199 0.00031 -0.00065 0.00087 0.00020 1.82219 A10 1.96629 0.00029 0.00167 -0.00363 -0.00197 1.96431 A11 1.92246 0.00007 -0.00047 0.00084 0.00037 1.92283 A12 1.82641 -0.00064 0.00045 -0.00184 -0.00139 1.82502 A13 2.07978 -0.00032 -0.00164 0.00378 0.00215 2.08192 A14 2.00686 0.00010 0.00050 -0.00173 -0.00123 2.00563 A15 2.19636 0.00021 0.00099 -0.00182 -0.00083 2.19553 A16 2.02462 -0.00001 -0.00052 0.00132 0.00080 2.02542 A17 2.07444 -0.00024 -0.00090 0.00200 0.00110 2.07553 A18 2.18412 0.00025 0.00142 -0.00335 -0.00193 2.18219 A19 1.95907 0.00046 0.00153 -0.00363 -0.00212 1.95695 A20 2.13959 -0.00013 0.00106 -0.00149 -0.00041 2.13918 A21 2.18441 -0.00032 -0.00255 0.00505 0.00251 2.18692 A22 1.96246 -0.00037 -0.00119 0.00300 0.00186 1.96432 A23 2.13003 0.00010 0.00050 0.00009 0.00073 2.13075 A24 2.19053 0.00028 0.00065 -0.00343 -0.00265 2.18788 A25 2.03245 0.00003 -0.00095 0.00180 0.00084 2.03329 A26 1.69189 0.00009 0.00201 -0.00373 -0.00171 1.69018 A27 1.87533 -0.00052 0.00159 -0.00288 -0.00130 1.87403 A28 1.94017 0.00010 -0.00216 0.00468 0.00253 1.94270 A29 2.15219 0.00014 0.00017 0.00160 0.00048 2.15266 A30 2.15616 0.00007 0.00123 0.00028 0.00021 2.15637 A31 1.97184 0.00000 0.00052 0.00273 0.00196 1.97380 A32 2.15244 0.00006 0.00117 -0.00350 -0.00232 2.15011 A33 2.15470 0.00021 0.00059 -0.00094 -0.00034 2.15436 A34 1.97599 -0.00027 -0.00184 0.00451 0.00268 1.97867 D1 -0.02448 0.00012 0.00899 -0.01584 -0.00685 -0.03132 D2 3.09734 -0.00005 0.00279 -0.00451 -0.00172 3.09562 D3 2.23371 0.00004 0.00535 -0.00975 -0.00438 2.22932 D4 -0.92767 -0.00012 -0.00085 0.00158 0.00074 -0.92692 D5 -2.00979 -0.00008 0.00449 -0.00610 -0.00161 -2.01140 D6 1.11203 -0.00025 -0.00171 0.00523 0.00352 1.11555 D7 0.88225 0.00025 0.00464 -0.00468 -0.00003 0.88221 D8 -2.24045 -0.00010 -0.01088 0.01419 0.00331 -2.23714 D9 -3.13884 0.00017 0.00063 0.00291 0.00354 -3.13531 D10 0.02164 -0.00017 -0.01489 0.02178 0.00689 0.02853 D11 -1.13779 -0.00004 0.00154 0.00328 0.00482 -1.13297 D12 2.02269 -0.00038 -0.01399 0.02215 0.00817 2.03087 D13 -1.03110 0.00025 0.00954 -0.02298 -0.01343 -1.04453 D14 3.13478 0.00006 0.00842 -0.02035 -0.01193 3.12285 D15 1.01118 0.00017 0.00936 -0.02292 -0.01358 0.99760 D16 3.11909 0.00018 0.00226 -0.00427 -0.00201 3.11708 D17 -0.01779 0.00008 -0.00079 0.00308 0.00229 -0.01550 D18 0.88740 -0.00015 0.00099 -0.00270 -0.00171 0.88570 D19 -2.24947 -0.00025 -0.00206 0.00465 0.00259 -2.24688 D20 -1.06538 0.00045 0.00145 -0.00284 -0.00139 -1.06677 D21 2.08093 0.00035 -0.00161 0.00451 0.00291 2.08384 D22 -0.87246 0.00028 0.00275 -0.00066 0.00209 -0.87037 D23 2.28487 -0.00001 -0.00084 0.00404 0.00321 2.28808 D24 -3.11719 0.00014 0.00219 -0.00086 0.00133 -3.11586 D25 0.04015 -0.00015 -0.00141 0.00385 0.00244 0.04259 D26 1.07747 0.00030 0.00158 0.00124 0.00281 1.08028 D27 -2.04839 0.00001 -0.00202 0.00595 0.00393 -2.04446 D28 0.95436 -0.00030 0.00538 -0.01215 -0.00677 0.94759 D29 2.95803 -0.00030 0.00430 -0.00937 -0.00508 2.95296 D30 3.09783 -0.00012 0.00517 -0.01155 -0.00639 3.09144 D31 -1.18169 -0.00012 0.00408 -0.00877 -0.00469 -1.18638 D32 -1.06766 -0.00012 0.00716 -0.01651 -0.00936 -1.07701 D33 0.93601 -0.00012 0.00608 -0.01373 -0.00766 0.92835 D34 0.03461 0.00002 -0.00234 0.00360 0.00126 0.03587 D35 -3.11204 0.00012 0.00093 -0.00425 -0.00332 -3.11536 D36 -3.12829 -0.00017 -0.00907 0.01588 0.00682 -3.12147 D37 0.00825 -0.00007 -0.00580 0.00802 0.00223 0.01048 D38 -0.00515 -0.00039 -0.00477 0.00341 -0.00136 -0.00652 D39 3.11676 -0.00004 0.01138 -0.01619 -0.00479 3.11197 D40 3.12022 -0.00009 -0.00104 -0.00151 -0.00255 3.11767 D41 -0.04105 0.00026 0.01512 -0.02111 -0.00598 -0.04703 D42 3.06724 0.00199 0.05159 -0.00245 0.04913 3.11636 D43 0.01471 -0.00108 0.00053 -0.07088 -0.07033 -0.05562 D44 -0.05654 0.00165 0.04749 0.00297 0.05044 -0.00610 D45 -3.10907 -0.00142 -0.00357 -0.06546 -0.06901 3.10510 D46 3.11121 0.00069 0.02767 -0.02401 0.00366 3.11486 D47 -0.04287 0.00052 0.02156 -0.01610 0.00545 -0.03743 D48 -0.00893 0.00031 0.01004 -0.00266 0.00739 -0.00154 D49 3.12018 0.00013 0.00393 0.00524 0.00918 3.12936 D50 0.04448 0.00005 -0.01062 0.02432 0.01370 0.05818 D51 -1.90642 0.00056 -0.01269 0.02791 0.01521 -1.89120 Item Value Threshold Converged? Maximum Force 0.003529 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.071590 0.001800 NO RMS Displacement 0.010976 0.001200 NO Predicted change in Energy=-1.776561D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718881 0.303922 0.056697 2 6 0 -1.460995 2.834276 0.119507 3 6 0 0.037442 1.232744 -0.871834 4 1 0 0.824426 0.832230 -1.493807 5 6 0 -0.368666 2.512680 -0.845756 6 1 0 0.040630 3.307721 -1.457863 7 1 0 -1.752361 3.901186 0.130781 8 1 0 -0.413411 -0.761007 0.000738 9 6 0 -1.118129 2.313025 1.494929 10 6 0 -0.695006 0.890971 1.464246 11 8 0 -2.084241 0.280433 -0.414689 12 16 0 -2.906106 1.774396 -0.440424 13 6 0 -1.215637 3.067084 2.595799 14 6 0 -0.303815 0.178888 2.522503 15 1 0 -0.995190 2.700237 3.588895 16 1 0 -0.256956 0.584504 3.525579 17 1 0 -1.495786 4.110321 2.582020 18 1 0 -0.012076 -0.859828 2.466221 19 8 0 -3.921590 1.837869 0.601828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.637682 0.000000 3 C 1.515554 2.406860 0.000000 4 H 2.250548 3.440075 1.080095 0.000000 5 C 2.411573 1.492762 1.343071 2.160405 0.000000 6 H 3.448703 2.228704 2.156146 2.596860 1.083645 7 H 3.743511 1.106037 3.365889 4.324073 2.190019 8 H 1.109287 3.746678 2.222542 2.510838 3.381653 9 C 2.502879 1.510313 2.846738 3.859898 2.465840 10 C 1.525251 2.484249 2.471955 3.325989 2.841223 11 O 1.444633 2.682521 2.370110 3.151082 2.848148 12 S 2.682047 1.877556 3.023901 3.989255 2.673567 13 C 3.785349 2.499285 4.118190 5.087367 3.587343 14 C 2.503620 3.763581 3.570517 4.222621 4.098288 15 H 4.277276 3.503083 4.808114 5.712644 4.482615 16 H 3.510732 4.255879 4.454675 5.140524 4.779008 17 H 4.633520 2.773711 4.749773 5.722030 3.946202 18 H 2.767615 4.610080 3.940041 4.386868 4.740270 19 O 3.592702 2.698146 4.267528 5.284663 3.895400 6 7 8 9 10 6 H 0.000000 7 H 2.467956 0.000000 8 H 4.346057 4.852395 0.000000 9 C 3.324323 2.187557 3.489829 0.000000 10 C 3.862714 3.457965 2.224901 1.483985 0.000000 11 O 3.842885 3.676620 2.012175 2.951516 2.415187 12 S 3.474121 2.486089 3.582795 2.689345 3.049126 13 C 4.250682 2.657088 4.693846 1.337919 2.507376 14 C 5.074598 4.655547 2.693457 2.504707 1.334167 15 H 5.187651 3.738200 5.019317 2.133012 2.806721 16 H 5.686753 4.976070 3.776159 2.802310 2.129531 17 H 4.396066 2.473488 5.618219 2.134166 3.500697 18 H 5.724480 5.581230 2.499888 3.497679 2.129705 19 O 4.701274 3.030630 4.407129 2.980402 3.471487 11 12 13 14 15 11 O 0.000000 12 S 1.705300 0.000000 13 C 4.193202 3.707746 0.000000 14 C 3.436179 4.253998 3.029598 0.000000 15 H 4.803142 4.554579 1.081393 2.823542 0.000000 16 H 4.353980 4.915589 2.819000 1.082997 2.241724 17 H 4.898428 4.071943 1.080286 4.108589 1.803532 18 H 3.727426 4.874744 4.109256 1.080375 3.860177 19 O 2.614339 1.456546 3.578977 4.419220 4.269668 16 17 18 19 16 H 0.000000 17 H 3.854399 0.000000 18 H 1.807844 5.188177 0.000000 19 O 4.852709 3.869073 5.102728 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 -0.465787 -1.402985 -0.522603 2 6 0 0.448384 0.414507 1.156201 3 6 0 -0.152325 -1.899124 0.874714 4 1 0 -0.316588 -2.939187 1.115320 5 6 0 0.335018 -0.967095 1.709973 6 1 0 0.635160 -1.146823 2.735595 7 1 0 0.830020 1.159533 1.879116 8 1 0 -0.824864 -2.183339 -1.224478 9 6 0 -0.856640 0.836721 0.523987 10 6 0 -1.377800 -0.184946 -0.417712 11 8 0 0.793063 -0.993419 -1.100978 12 16 0 1.638217 0.243408 -0.286102 13 6 0 -1.438016 2.012282 0.788727 14 6 0 -2.524330 -0.097769 -1.094374 15 1 0 -2.360150 2.336767 0.326353 16 1 0 -3.196835 0.747403 -1.014990 17 1 0 -1.050433 2.722207 1.504830 18 1 0 -2.869138 -0.856705 -1.781639 19 8 0 1.598228 1.492928 -1.033515 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3627843 1.1144957 0.9621636 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5928621602 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\EXO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000900 0.000845 -0.002868 Ang= 0.36 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) = -0.321923100253E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001124095 -0.000433705 -0.001791589 2 6 0.000115640 0.001789797 0.000360447 3 6 0.001007131 0.000514700 0.000987269 4 1 -0.000651395 -0.000313255 0.000060810 5 6 0.000839828 -0.000393430 0.000104301 6 1 -0.000437567 -0.000035023 0.000269657 7 1 -0.000002644 -0.000535184 -0.000523403 8 1 0.000083124 0.000457463 -0.000015730 9 6 -0.001817535 0.001111702 0.001355291 10 6 0.001120535 0.000318632 0.001526099 11 8 -0.000453056 0.000594751 0.000938416 12 16 -0.000269239 -0.000877589 0.000778943 13 6 0.003709678 -0.001252338 -0.002922243 14 6 -0.000527156 0.000810168 -0.000541931 15 1 -0.000781866 -0.000001794 -0.000392286 16 1 -0.000418488 -0.000646122 -0.000282256 17 1 -0.001591505 -0.000852366 0.000214132 18 1 0.000326116 -0.000191169 0.000291203 19 8 0.000872494 -0.000065237 -0.000417130 ------------------------------------------------------------------- Cartesian Forces: Max 0.003709678 RMS 0.000997014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003835701 RMS 0.000559408 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 8 7 10 9 11 12 13 14 15 DE= -2.81D-05 DEPred=-1.78D-04 R= 1.58D-01 Trust test= 1.58D-01 RLast= 1.29D-01 DXMaxT set to 3.00D-01 ITU= 0 -1 0 0 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00279 0.00401 0.00442 0.00570 0.00647 Eigenvalues --- 0.00914 0.01389 0.01597 0.01822 0.04279 Eigenvalues --- 0.04368 0.04796 0.05055 0.07035 0.07649 Eigenvalues --- 0.07990 0.08709 0.10613 0.11315 0.12891 Eigenvalues --- 0.14033 0.14976 0.15930 0.15985 0.16009 Eigenvalues --- 0.16065 0.16136 0.18414 0.20800 0.23493 Eigenvalues --- 0.24212 0.24996 0.26619 0.27285 0.27617 Eigenvalues --- 0.29624 0.30046 0.30941 0.31480 0.31568 Eigenvalues --- 0.31608 0.31967 0.35456 0.37115 0.37146 Eigenvalues --- 0.37227 0.38503 0.49680 0.53955 0.63617 Eigenvalues --- 0.77811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-8.09884369D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.29217 0.23260 0.30433 0.17091 Iteration 1 RMS(Cart)= 0.01235375 RMS(Int)= 0.00026275 Iteration 2 RMS(Cart)= 0.00027227 RMS(Int)= 0.00003735 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86398 -0.00027 -0.00112 0.00026 -0.00084 2.86314 R2 2.09625 -0.00042 -0.00031 -0.00070 -0.00101 2.09524 R3 2.88231 0.00010 0.00246 -0.00061 0.00185 2.88415 R4 2.72996 -0.00028 0.00135 -0.00503 -0.00369 2.72628 R5 2.82091 0.00002 0.00309 -0.00356 -0.00046 2.82045 R6 2.09011 -0.00052 -0.00021 -0.00170 -0.00191 2.08820 R7 2.85408 -0.00071 0.00213 -0.00423 -0.00210 2.85198 R8 3.54807 -0.00012 -0.00395 0.00476 0.00080 3.54887 R9 2.04108 -0.00039 0.00024 -0.00098 -0.00074 2.04034 R10 2.53804 -0.00005 0.00117 -0.00268 -0.00149 2.53655 R11 2.04779 -0.00034 -0.00015 -0.00089 -0.00104 2.04675 R12 2.80432 -0.00040 -0.00020 0.00152 0.00131 2.80563 R13 2.52830 -0.00384 -0.00182 -0.00312 -0.00494 2.52336 R14 2.52121 -0.00059 -0.00037 0.00009 -0.00028 2.52093 R15 3.22255 -0.00085 -0.00068 0.00197 0.00128 3.22383 R16 2.75247 -0.00091 0.00200 -0.00631 -0.00431 2.74817 R17 2.04354 -0.00052 -0.00107 0.00065 -0.00042 2.04312 R18 2.04144 -0.00041 -0.00017 -0.00024 -0.00042 2.04103 R19 2.04657 -0.00052 -0.00134 0.00061 -0.00073 2.04584 R20 2.04161 0.00026 0.00043 0.00063 0.00107 2.04268 A1 2.00427 -0.00007 -0.00275 0.00182 -0.00090 2.00336 A2 1.89832 -0.00019 -0.00133 0.00065 -0.00070 1.89761 A3 1.85637 0.00076 0.00773 -0.00106 0.00669 1.86306 A4 1.99516 0.00002 -0.00086 0.00131 0.00045 1.99561 A5 1.80102 0.00002 0.00297 -0.00294 0.00000 1.80102 A6 1.89882 -0.00049 -0.00507 -0.00027 -0.00532 1.89350 A7 1.99015 -0.00003 0.00024 -0.00027 -0.00001 1.99014 A8 1.92666 -0.00034 -0.00307 0.00220 -0.00089 1.92578 A9 1.82219 0.00055 -0.00070 0.00185 0.00115 1.82335 A10 1.96431 0.00054 0.00262 0.00020 0.00281 1.96712 A11 1.92283 0.00000 -0.00061 0.00018 -0.00044 1.92239 A12 1.82502 -0.00079 0.00138 -0.00444 -0.00304 1.82198 A13 2.08192 -0.00047 -0.00271 -0.00051 -0.00321 2.07872 A14 2.00563 0.00010 0.00123 0.00002 0.00128 2.00690 A15 2.19553 0.00037 0.00131 0.00056 0.00189 2.19742 A16 2.02542 -0.00008 -0.00096 0.00119 0.00023 2.02566 A17 2.07553 -0.00033 -0.00143 -0.00144 -0.00286 2.07268 A18 2.18219 0.00042 0.00240 0.00021 0.00263 2.18482 A19 1.95695 0.00068 0.00259 0.00026 0.00285 1.95980 A20 2.13918 0.00003 0.00111 -0.00174 -0.00062 2.13856 A21 2.18692 -0.00071 -0.00366 0.00145 -0.00220 2.18472 A22 1.96432 -0.00048 -0.00219 -0.00052 -0.00267 1.96165 A23 2.13075 -0.00004 -0.00014 0.00005 -0.00002 2.13073 A24 2.18788 0.00053 0.00232 0.00053 0.00292 2.19079 A25 2.03329 0.00007 -0.00129 0.00137 0.00015 2.03344 A26 1.69018 0.00020 0.00271 -0.00227 0.00050 1.69068 A27 1.87403 -0.00039 0.00213 -0.00387 -0.00176 1.87227 A28 1.94270 0.00003 -0.00342 0.00140 -0.00201 1.94069 A29 2.15266 0.00001 -0.00028 0.00149 0.00140 2.15407 A30 2.15637 0.00007 0.00075 -0.00022 0.00072 2.15710 A31 1.97380 -0.00003 -0.00095 -0.00119 -0.00194 1.97185 A32 2.15011 0.00023 0.00246 -0.00024 0.00222 2.15233 A33 2.15436 0.00024 0.00070 0.00105 0.00176 2.15612 A34 1.97867 -0.00047 -0.00322 -0.00077 -0.00398 1.97469 D1 -0.03132 0.00030 0.01148 -0.00769 0.00380 -0.02752 D2 3.09562 -0.00011 0.00342 -0.00226 0.00118 3.09680 D3 2.22932 0.00010 0.00690 -0.00383 0.00307 2.23239 D4 -0.92692 -0.00031 -0.00116 0.00160 0.00044 -0.92648 D5 -2.01140 -0.00016 0.00440 -0.00439 0.00003 -2.01136 D6 1.11555 -0.00058 -0.00366 0.00105 -0.00259 1.11295 D7 0.88221 0.00033 0.00373 -0.00171 0.00202 0.88423 D8 -2.23714 0.00001 -0.01151 -0.00471 -0.01622 -2.25336 D9 -3.13531 0.00008 -0.00187 0.00242 0.00054 -3.13477 D10 0.02853 -0.00023 -0.01711 -0.00059 -0.01770 0.01083 D11 -1.13297 -0.00020 -0.00199 -0.00066 -0.00266 -1.13564 D12 2.03087 -0.00052 -0.01723 -0.00367 -0.02090 2.00996 D13 -1.04453 0.00043 0.01664 -0.00495 0.01170 -1.03282 D14 3.12285 0.00015 0.01476 -0.00511 0.00969 3.13254 D15 0.99760 0.00036 0.01661 -0.00489 0.01174 1.00934 D16 3.11708 0.00030 0.00315 0.00033 0.00347 3.12055 D17 -0.01550 0.00003 -0.00173 0.00480 0.00306 -0.01243 D18 0.88570 -0.00012 0.00200 -0.00159 0.00040 0.88610 D19 -2.24688 -0.00039 -0.00289 0.00288 -0.00001 -2.24689 D20 -1.06677 0.00065 0.00207 0.00164 0.00369 -1.06308 D21 2.08384 0.00038 -0.00281 0.00611 0.00328 2.08712 D22 -0.87037 0.00008 0.00077 0.00209 0.00286 -0.86750 D23 2.28808 0.00006 -0.00227 0.00375 0.00149 2.28957 D24 -3.11586 -0.00003 0.00088 0.00047 0.00134 -3.11451 D25 0.04259 -0.00005 -0.00216 0.00213 -0.00003 0.04256 D26 1.08028 0.00017 -0.00065 0.00292 0.00228 1.08256 D27 -2.04446 0.00016 -0.00369 0.00458 0.00091 -2.04356 D28 0.94759 -0.00044 0.00890 -0.00512 0.00375 0.95134 D29 2.95296 -0.00044 0.00688 -0.00558 0.00129 2.95424 D30 3.09144 -0.00014 0.00844 -0.00423 0.00419 3.09563 D31 -1.18638 -0.00014 0.00642 -0.00469 0.00173 -1.18465 D32 -1.07701 0.00003 0.01203 -0.00650 0.00551 -1.07150 D33 0.92835 0.00003 0.01001 -0.00696 0.00305 0.93140 D34 0.03587 0.00005 -0.00276 0.00045 -0.00230 0.03357 D35 -3.11536 0.00033 0.00246 -0.00433 -0.00189 -3.11725 D36 -3.12147 -0.00040 -0.01150 0.00629 -0.00518 -3.12665 D37 0.01048 -0.00012 -0.00628 0.00150 -0.00477 0.00571 D38 -0.00652 -0.00019 -0.00290 -0.00078 -0.00368 -0.01020 D39 3.11197 0.00013 0.01292 0.00234 0.01526 3.12723 D40 3.11767 -0.00017 0.00028 -0.00253 -0.00224 3.11543 D41 -0.04703 0.00016 0.01611 0.00059 0.01670 -0.03033 D42 3.11636 -0.00058 0.00039 0.00674 0.00713 3.12350 D43 -0.05562 0.00152 0.04820 0.01047 0.05868 0.00306 D44 -0.00610 -0.00062 -0.00311 0.00864 0.00552 -0.00058 D45 3.10510 0.00149 0.04470 0.01237 0.05707 -3.12101 D46 3.11486 0.00063 0.01940 0.01752 0.03692 -3.13141 D47 -0.03743 0.00035 0.01368 0.02258 0.03625 -0.00117 D48 -0.00154 0.00028 0.00215 0.01412 0.01628 0.01474 D49 3.12936 0.00001 -0.00358 0.01919 0.01561 -3.13821 D50 0.05818 -0.00006 -0.01772 0.00696 -0.01075 0.04743 D51 -1.89120 0.00028 -0.02036 0.01191 -0.00846 -1.89966 Item Value Threshold Converged? Maximum Force 0.003836 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.075721 0.001800 NO RMS Displacement 0.012350 0.001200 NO Predicted change in Energy=-1.492664D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716338 0.305162 0.055997 2 6 0 -1.456136 2.837166 0.118182 3 6 0 0.036803 1.232944 -0.875427 4 1 0 0.818196 0.828164 -1.500993 5 6 0 -0.366404 2.512960 -0.848764 6 1 0 0.041156 3.308475 -1.460438 7 1 0 -1.747244 3.903123 0.127184 8 1 0 -0.410908 -0.759159 -0.001136 9 6 0 -1.110835 2.315912 1.491774 10 6 0 -0.685802 0.893648 1.463876 11 8 0 -2.084922 0.279840 -0.399713 12 16 0 -2.904013 1.775940 -0.433415 13 6 0 -1.205795 3.068980 2.590370 14 6 0 -0.308044 0.176630 2.523495 15 1 0 -0.977809 2.705728 3.582843 16 1 0 -0.287584 0.570780 3.531600 17 1 0 -1.535855 4.097351 2.583251 18 1 0 -0.001276 -0.858253 2.465685 19 8 0 -3.913537 1.846263 0.611002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.638600 0.000000 3 C 1.515108 2.406170 0.000000 4 H 2.247787 3.439535 1.079701 0.000000 5 C 2.411517 1.492518 1.342284 2.160374 0.000000 6 H 3.448661 2.226220 2.156406 2.599496 1.083095 7 H 3.743415 1.105029 3.364210 4.322941 2.189006 8 H 1.108752 3.747038 2.221104 2.505965 3.380416 9 C 2.502038 1.509203 2.844913 3.858913 2.463965 10 C 1.526228 2.486277 2.471764 3.325169 2.841213 11 O 1.442683 2.683935 2.374117 3.153026 2.853380 12 S 2.681162 1.877980 3.023015 3.986583 2.674916 13 C 3.781706 2.495620 4.114222 5.084983 3.583487 14 C 2.504350 3.765913 3.575946 4.229588 4.102922 15 H 4.274310 3.499992 4.803613 5.709314 4.477735 16 H 3.512008 4.260686 4.468286 5.159069 4.792271 17 H 4.630261 2.769654 4.758207 5.736741 3.956847 18 H 2.769737 4.613405 3.941774 4.387490 4.741725 19 O 3.592367 2.695104 4.265070 5.280753 3.893271 6 7 8 9 10 6 H 0.000000 7 H 2.464249 0.000000 8 H 4.345063 4.851714 0.000000 9 C 3.320817 2.187776 3.489231 0.000000 10 C 3.861538 3.459819 2.225668 1.484677 0.000000 11 O 3.849413 3.676932 2.010150 2.944853 2.409826 12 S 3.475264 2.485416 3.581782 2.685779 3.049362 13 C 4.245150 2.656360 4.690671 1.335306 2.504286 14 C 5.079579 4.658364 2.694446 2.507079 1.334019 15 H 5.180374 3.737293 5.017143 2.131249 2.803377 16 H 5.702938 4.982486 3.776793 2.807867 2.130329 17 H 4.411430 2.472786 5.615180 2.132016 3.498472 18 H 5.725196 5.584594 2.502563 3.500706 2.131045 19 O 4.697715 3.026150 4.408100 2.975142 3.471764 11 12 13 14 15 11 O 0.000000 12 S 1.705978 0.000000 13 C 4.182435 3.701239 0.000000 14 C 3.422440 4.247371 3.029211 0.000000 15 H 4.792848 4.550285 1.081171 2.822613 0.000000 16 H 4.332470 4.900964 2.823124 1.082612 2.244336 17 H 4.875751 4.044883 1.080064 4.108911 1.802003 18 H 3.721202 4.875411 4.109692 1.080940 3.860521 19 O 2.611333 1.454267 3.569986 4.409635 4.264859 16 17 18 19 16 H 0.000000 17 H 3.859308 0.000000 18 H 1.805625 5.189101 0.000000 19 O 4.827451 3.822373 5.104904 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 -0.473784 -1.401021 -0.523300 2 6 0 0.456661 0.406725 1.158526 3 6 0 -0.153557 -1.902825 0.869969 4 1 0 -0.317249 -2.944162 1.103585 5 6 0 0.340079 -0.976577 1.706698 6 1 0 0.644252 -1.158848 2.730100 7 1 0 0.846704 1.145808 1.881514 8 1 0 -0.839157 -2.178153 -1.224655 9 6 0 -0.848805 0.835319 0.534217 10 6 0 -1.382883 -0.180560 -0.407599 11 8 0 0.775808 -0.986443 -1.113199 12 16 0 1.635438 0.238212 -0.293678 13 6 0 -1.422683 2.010220 0.804981 14 6 0 -2.524335 -0.079996 -1.090666 15 1 0 -2.348808 2.338555 0.353960 16 1 0 -3.179401 0.779863 -1.030828 17 1 0 -1.001700 2.739027 1.481851 18 1 0 -2.884661 -0.842289 -1.767058 19 8 0 1.595298 1.491579 -1.030123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3619362 1.1165522 0.9647872 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7228394399 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\EXO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002125 -0.002350 0.002137 Ang= -0.44 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) = -0.323260425957E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-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 0.000126115 -0.000066562 -0.000596153 2 6 -0.000445678 0.000910946 -0.000229251 3 6 0.000849528 -0.000394188 0.000436403 4 1 -0.000279568 -0.000161759 -0.000059413 5 6 0.000444017 0.000316999 0.000061577 6 1 -0.000150168 0.000044410 -0.000029507 7 1 -0.000052242 -0.000072615 -0.000372326 8 1 0.000228258 0.000141390 0.000041602 9 6 -0.000588915 -0.000876179 -0.000099349 10 6 0.000810513 0.000099901 0.001083988 11 8 -0.001012855 0.000758767 -0.000003248 12 16 0.001113844 -0.000955463 -0.000620871 13 6 0.000025291 -0.000272206 0.000308940 14 6 -0.000287664 0.000639661 -0.000530415 15 1 -0.000144706 0.000060718 -0.000230688 16 1 0.000178489 -0.000146536 -0.000303844 17 1 0.000278114 -0.000007320 0.000015319 18 1 -0.000299327 -0.000069886 0.000117503 19 8 -0.000793048 0.000049921 0.001009734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113844 RMS 0.000482868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001278098 RMS 0.000257565 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 8 7 10 9 11 12 13 14 15 16 DE= -1.34D-04 DEPred=-1.49D-04 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3648D-01 Trust test= 8.96D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 -1 0 0 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00406 0.00437 0.00478 0.00672 0.00835 Eigenvalues --- 0.01342 0.01564 0.01749 0.01925 0.04316 Eigenvalues --- 0.04399 0.04822 0.05014 0.06859 0.07688 Eigenvalues --- 0.08018 0.08658 0.10712 0.11381 0.12607 Eigenvalues --- 0.13981 0.14670 0.15966 0.15985 0.16008 Eigenvalues --- 0.16083 0.16110 0.18468 0.20876 0.23681 Eigenvalues --- 0.24801 0.25463 0.27131 0.27369 0.27836 Eigenvalues --- 0.29653 0.30098 0.31157 0.31454 0.31563 Eigenvalues --- 0.31605 0.33269 0.35757 0.37135 0.37164 Eigenvalues --- 0.37222 0.38430 0.49517 0.57630 0.62468 Eigenvalues --- 0.75411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.43948240D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.75484 0.08802 0.05119 0.05379 0.05216 Iteration 1 RMS(Cart)= 0.00690828 RMS(Int)= 0.00005028 Iteration 2 RMS(Cart)= 0.00006446 RMS(Int)= 0.00001637 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 -0.00005 -0.00005 -0.00019 -0.00024 2.86290 R2 2.09524 -0.00007 0.00018 -0.00059 -0.00041 2.09483 R3 2.88415 0.00008 0.00008 -0.00038 -0.00030 2.88385 R4 2.72628 0.00057 0.00126 -0.00238 -0.00111 2.72516 R5 2.82045 0.00032 0.00084 -0.00167 -0.00083 2.81962 R6 2.08820 -0.00006 0.00044 -0.00162 -0.00118 2.08702 R7 2.85198 0.00039 0.00104 -0.00287 -0.00183 2.85016 R8 3.54887 0.00009 -0.00110 0.00241 0.00131 3.55018 R9 2.04034 -0.00011 0.00026 -0.00111 -0.00085 2.03949 R10 2.53655 0.00052 0.00067 -0.00010 0.00057 2.53712 R11 2.04675 -0.00001 0.00024 -0.00069 -0.00046 2.04630 R12 2.80563 -0.00046 -0.00031 -0.00023 -0.00054 2.80509 R13 2.52336 -0.00006 0.00069 -0.00252 -0.00182 2.52154 R14 2.52093 -0.00091 0.00000 -0.00057 -0.00056 2.52037 R15 3.22383 -0.00077 -0.00048 -0.00013 -0.00062 3.22321 R16 2.74817 0.00128 0.00146 -0.00071 0.00075 2.74891 R17 2.04312 -0.00026 -0.00015 -0.00002 -0.00017 2.04295 R18 2.04103 -0.00009 0.00006 -0.00058 -0.00051 2.04051 R19 2.04584 -0.00033 -0.00013 -0.00008 -0.00021 2.04563 R20 2.04268 -0.00002 -0.00017 0.00045 0.00028 2.04296 A1 2.00336 -0.00018 -0.00040 0.00074 0.00033 2.00369 A2 1.89761 0.00003 -0.00014 -0.00115 -0.00128 1.89633 A3 1.86306 0.00037 0.00007 0.00111 0.00119 1.86425 A4 1.99561 -0.00002 -0.00034 0.00106 0.00072 1.99633 A5 1.80102 0.00015 0.00070 -0.00157 -0.00087 1.80015 A6 1.89350 -0.00033 0.00022 -0.00021 0.00001 1.89351 A7 1.99014 -0.00009 0.00006 -0.00033 -0.00027 1.98987 A8 1.92578 -0.00019 -0.00047 0.00145 0.00099 1.92676 A9 1.82335 0.00036 -0.00047 0.00369 0.00322 1.82657 A10 1.96712 0.00037 -0.00011 0.00272 0.00261 1.96973 A11 1.92239 -0.00001 -0.00003 -0.00089 -0.00092 1.92147 A12 1.82198 -0.00048 0.00108 -0.00727 -0.00619 1.81579 A13 2.07872 -0.00014 0.00018 -0.00102 -0.00091 2.07780 A14 2.00690 -0.00006 -0.00004 -0.00078 -0.00084 2.00606 A15 2.19742 0.00020 -0.00017 0.00150 0.00125 2.19867 A16 2.02566 -0.00012 -0.00027 0.00130 0.00103 2.02669 A17 2.07268 -0.00005 0.00038 -0.00177 -0.00142 2.07126 A18 2.18482 0.00018 -0.00011 0.00056 0.00042 2.18524 A19 1.95980 0.00023 -0.00014 0.00157 0.00142 1.96122 A20 2.13856 0.00027 0.00042 -0.00090 -0.00050 2.13806 A21 2.18472 -0.00050 -0.00028 -0.00051 -0.00081 2.18390 A22 1.96165 -0.00006 0.00017 -0.00089 -0.00073 1.96093 A23 2.13073 -0.00001 -0.00002 0.00033 0.00030 2.13103 A24 2.19079 0.00008 -0.00021 0.00062 0.00039 2.19118 A25 2.03344 0.00003 -0.00033 0.00144 0.00112 2.03456 A26 1.69068 0.00019 0.00050 -0.00121 -0.00072 1.68996 A27 1.87227 -0.00014 0.00093 -0.00406 -0.00314 1.86914 A28 1.94069 0.00002 -0.00029 0.00118 0.00089 1.94158 A29 2.15407 -0.00003 -0.00044 0.00118 0.00080 2.15487 A30 2.15710 0.00007 -0.00001 -0.00015 -0.00010 2.15700 A31 1.97185 -0.00003 0.00029 -0.00102 -0.00067 1.97118 A32 2.15233 0.00007 -0.00001 0.00027 0.00025 2.15258 A33 2.15612 0.00004 -0.00027 0.00084 0.00057 2.15669 A34 1.97469 -0.00011 0.00027 -0.00105 -0.00079 1.97390 D1 -0.02752 0.00021 0.00165 0.01546 0.01710 -0.01042 D2 3.09680 -0.00002 0.00054 -0.00258 -0.00203 3.09477 D3 2.23239 0.00005 0.00074 0.01651 0.01723 2.24962 D4 -0.92648 -0.00017 -0.00037 -0.00152 -0.00190 -0.92838 D5 -2.01136 -0.00012 0.00096 0.01628 0.01723 -1.99413 D6 1.11295 -0.00034 -0.00015 -0.00176 -0.00190 1.11106 D7 0.88423 0.00024 0.00047 0.00475 0.00523 0.88946 D8 -2.25336 0.00013 0.00089 -0.00995 -0.00905 -2.26241 D9 -3.13477 0.00000 -0.00048 0.00563 0.00515 -3.12961 D10 0.01083 -0.00011 -0.00005 -0.00907 -0.00912 0.00171 D11 -1.13564 -0.00004 0.00034 0.00416 0.00450 -1.13114 D12 2.00996 -0.00015 0.00076 -0.01054 -0.00978 2.00018 D13 -1.03282 0.00004 0.00091 -0.00453 -0.00364 -1.03646 D14 3.13254 0.00000 0.00098 -0.00511 -0.00413 3.12841 D15 1.00934 0.00010 0.00089 -0.00539 -0.00450 1.00484 D16 3.12055 0.00016 -0.00011 0.00134 0.00123 3.12178 D17 -0.01243 0.00000 -0.00094 -0.00912 -0.01006 -0.02249 D18 0.88610 -0.00011 0.00038 -0.00335 -0.00297 0.88313 D19 -2.24689 -0.00027 -0.00045 -0.01382 -0.01426 -2.26114 D20 -1.06308 0.00034 -0.00043 0.00253 0.00209 -1.06098 D21 2.08712 0.00018 -0.00125 -0.00794 -0.00919 2.07793 D22 -0.86750 0.00000 -0.00043 0.00640 0.00598 -0.86153 D23 2.28957 -0.00005 -0.00061 -0.00445 -0.00506 2.28451 D24 -3.11451 -0.00002 -0.00004 0.00343 0.00339 -3.11113 D25 0.04256 -0.00007 -0.00022 -0.00742 -0.00765 0.03491 D26 1.08256 0.00009 -0.00062 0.00761 0.00699 1.08955 D27 -2.04356 0.00004 -0.00081 -0.00324 -0.00404 -2.04760 D28 0.95134 -0.00026 0.00114 -0.00669 -0.00556 0.94578 D29 2.95424 -0.00020 0.00128 -0.00701 -0.00574 2.94851 D30 3.09563 -0.00015 0.00091 -0.00534 -0.00444 3.09119 D31 -1.18465 -0.00009 0.00105 -0.00566 -0.00461 -1.18927 D32 -1.07150 0.00000 0.00140 -0.00683 -0.00542 -1.07692 D33 0.93140 0.00006 0.00155 -0.00715 -0.00560 0.92580 D34 0.03357 0.00000 -0.00012 0.00131 0.00120 0.03477 D35 -3.11725 0.00018 0.00077 0.01253 0.01330 -3.10395 D36 -3.12665 -0.00024 -0.00132 -0.01817 -0.01950 3.13703 D37 0.00571 -0.00007 -0.00043 -0.00696 -0.00739 -0.00168 D38 -0.01020 -0.00005 0.00009 -0.00687 -0.00678 -0.01698 D39 3.12723 0.00006 -0.00034 0.00843 0.00809 3.13531 D40 3.11543 0.00001 0.00029 0.00431 0.00460 3.12003 D41 -0.03033 0.00013 -0.00015 0.01961 0.01947 -0.01086 D42 3.12350 -0.00005 -0.00267 0.00273 0.00006 3.12355 D43 0.00306 -0.00019 -0.00452 0.00239 -0.00214 0.00092 D44 -0.00058 -0.00011 -0.00288 -0.00956 -0.01244 -0.01301 D45 -3.12101 -0.00025 -0.00473 -0.00991 -0.01463 -3.13564 D46 -3.13141 -0.00008 -0.00395 -0.01227 -0.01622 3.13555 D47 -0.00117 -0.00021 -0.00507 -0.00573 -0.01079 -0.01196 D48 0.01474 -0.00021 -0.00348 -0.02897 -0.03245 -0.01772 D49 -3.13821 -0.00034 -0.00460 -0.02242 -0.02702 3.11795 D50 0.04743 0.00007 -0.00142 0.00712 0.00570 0.05313 D51 -1.89966 0.00012 -0.00260 0.01186 0.00926 -1.89040 Item Value Threshold Converged? Maximum Force 0.001278 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.044425 0.001800 NO RMS Displacement 0.006907 0.001200 NO Predicted change in Energy=-2.810013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710941 0.306835 0.055547 2 6 0 -1.455160 2.837875 0.117979 3 6 0 0.042886 1.236177 -0.873560 4 1 0 0.814065 0.829157 -1.509483 5 6 0 -0.363655 2.515455 -0.846881 6 1 0 0.035086 3.310221 -1.464880 7 1 0 -1.748656 3.902542 0.125151 8 1 0 -0.405071 -0.757100 -0.002216 9 6 0 -1.114487 2.314816 1.490979 10 6 0 -0.681904 0.895124 1.463367 11 8 0 -2.078662 0.280008 -0.400800 12 16 0 -2.902981 1.772974 -0.429027 13 6 0 -1.207310 3.067972 2.588526 14 6 0 -0.314573 0.175718 2.524656 15 1 0 -0.982728 2.704589 3.581629 16 1 0 -0.281487 0.573948 3.530702 17 1 0 -1.530430 4.098253 2.580419 18 1 0 -0.024785 -0.864399 2.470533 19 8 0 -3.905557 1.841489 0.622729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.638925 0.000000 3 C 1.514983 2.406809 0.000000 4 H 2.246727 3.439908 1.079250 0.000000 5 C 2.411013 1.492077 1.342587 2.160941 0.000000 6 H 3.447982 2.224722 2.156705 2.600860 1.082853 7 H 3.743102 1.104404 3.364009 4.322646 2.187941 8 H 1.108535 3.747130 2.221049 2.504867 3.380057 9 C 2.501061 1.508237 2.845000 3.863841 2.463655 10 C 1.526068 2.486418 2.470398 3.328680 2.839717 11 O 1.442093 2.683388 2.374600 3.146206 2.852623 12 S 2.681309 1.878673 3.027192 3.984295 2.678442 13 C 3.779714 2.493587 4.111508 5.088411 3.580370 14 C 2.504156 3.765649 3.577740 4.239703 4.104149 15 H 4.272745 3.498261 4.801753 5.715342 4.475570 16 H 3.511764 4.260230 4.465568 5.164187 4.789513 17 H 4.628325 2.767279 4.753607 5.736806 3.951329 18 H 2.770335 4.613818 3.949678 4.405942 4.747997 19 O 3.589211 2.692954 4.265617 5.276929 3.893463 6 7 8 9 10 6 H 0.000000 7 H 2.461866 0.000000 8 H 4.344677 4.851156 0.000000 9 C 3.324072 2.188272 3.488491 0.000000 10 C 3.862822 3.460252 2.225852 1.484390 0.000000 11 O 3.844787 3.675362 2.008822 2.940902 2.409236 12 S 3.473954 2.484882 3.580921 2.679315 3.047122 13 C 4.246449 2.656648 4.688998 1.334341 2.502658 14 C 5.085643 4.658695 2.695074 2.506808 1.333721 15 H 5.183627 3.737509 5.016067 2.130751 2.802088 16 H 5.704669 4.982962 3.777363 2.808021 2.130109 17 H 4.408660 2.472704 5.613456 2.130853 3.496832 18 H 5.737465 5.585363 2.504121 3.500626 2.131223 19 O 4.695099 3.024524 4.404160 2.961076 3.463267 11 12 13 14 15 11 O 0.000000 12 S 1.705652 0.000000 13 C 4.179481 3.695665 0.000000 14 C 3.417774 4.239732 3.027571 0.000000 15 H 4.789510 4.543197 1.081082 2.821137 0.000000 16 H 4.332776 4.897893 2.822233 1.082502 2.243651 17 H 4.875164 4.043214 1.079792 4.107030 1.801304 18 H 3.711149 4.862838 4.108019 1.081087 3.858739 19 O 2.612160 1.454663 3.556565 4.391729 4.247701 16 17 18 19 16 H 0.000000 17 H 3.857930 0.000000 18 H 1.805185 5.187191 0.000000 19 O 4.816312 3.816643 5.079035 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 -0.471152 -1.401838 -0.525563 2 6 0 0.459526 0.401896 1.160945 3 6 0 -0.148862 -1.907937 0.865539 4 1 0 -0.295214 -2.953438 1.089790 5 6 0 0.345607 -0.983197 1.703928 6 1 0 0.662422 -1.169686 2.722467 7 1 0 0.851325 1.137754 1.885317 8 1 0 -0.835230 -2.176830 -1.229611 9 6 0 -0.845050 0.830987 0.537452 10 6 0 -1.382611 -0.184023 -0.402865 11 8 0 0.775780 -0.982207 -1.116073 12 16 0 1.632293 0.245374 -0.298347 13 6 0 -1.422597 2.000991 0.816730 14 6 0 -2.520096 -0.077911 -1.091110 15 1 0 -2.348627 2.331089 0.367016 16 1 0 -3.183923 0.773802 -1.015411 17 1 0 -1.006238 2.724192 1.501987 18 1 0 -2.871431 -0.829091 -1.784681 19 8 0 1.576926 1.502508 -1.028135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3599898 1.1197022 0.9672311 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8377550669 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\EXO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002128 -0.001183 -0.001490 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) = -0.323248269573E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000702601 -0.000050407 -0.000066828 2 6 -0.000727254 0.000539861 -0.000545114 3 6 -0.000433743 -0.000310444 -0.000385487 4 1 0.000352393 0.000007636 0.000274143 5 6 0.000118924 -0.000139548 -0.000539763 6 1 0.000266259 0.000162647 0.000127574 7 1 -0.000065246 0.000229115 -0.000233424 8 1 0.000367871 0.000029579 0.000072235 9 6 0.001518820 -0.000758748 -0.000475471 10 6 -0.000859247 -0.000567789 0.001055829 11 8 -0.001512143 0.000858921 -0.000361410 12 16 0.001050980 -0.000967038 -0.000536714 13 6 -0.000066730 0.000475976 0.001461104 14 6 0.000467975 0.000538351 -0.000295492 15 1 -0.000073396 0.000023586 -0.000154117 16 1 -0.000366667 -0.000261332 -0.000161883 17 1 -0.000086420 0.000101399 0.000086010 18 1 0.000096454 0.000113569 -0.000007255 19 8 -0.000751429 -0.000025335 0.000686062 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518820 RMS 0.000562149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001500759 RMS 0.000297715 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 8 7 10 9 11 12 13 14 15 16 17 DE= 1.22D-06 DEPred=-2.81D-05 R=-4.33D-02 Trust test=-4.33D-02 RLast= 7.70D-02 DXMaxT set to 1.68D-01 ITU= -1 1 0 -1 0 0 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00406 0.00441 0.00588 0.00671 0.01133 Eigenvalues --- 0.01318 0.01683 0.01797 0.01933 0.04366 Eigenvalues --- 0.04404 0.04915 0.04972 0.06720 0.07705 Eigenvalues --- 0.08004 0.08629 0.10706 0.11098 0.12597 Eigenvalues --- 0.13961 0.14559 0.15970 0.15999 0.16004 Eigenvalues --- 0.16077 0.16126 0.18483 0.20912 0.23780 Eigenvalues --- 0.24894 0.26357 0.27182 0.27387 0.27846 Eigenvalues --- 0.29669 0.31069 0.31432 0.31522 0.31564 Eigenvalues --- 0.31826 0.33294 0.35709 0.37133 0.37158 Eigenvalues --- 0.37240 0.38229 0.49511 0.57959 0.66238 Eigenvalues --- 0.79020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.60799584D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46681 0.43419 0.03412 0.02765 0.03723 Iteration 1 RMS(Cart)= 0.00340579 RMS(Int)= 0.00001681 Iteration 2 RMS(Cart)= 0.00001895 RMS(Int)= 0.00000705 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86290 -0.00001 0.00013 -0.00025 -0.00013 2.86277 R2 2.09483 0.00007 0.00029 -0.00027 0.00002 2.09485 R3 2.88385 0.00034 0.00021 0.00023 0.00043 2.88428 R4 2.72516 0.00109 0.00101 0.00064 0.00165 2.72681 R5 2.81962 0.00054 0.00071 0.00024 0.00095 2.82057 R6 2.08702 0.00024 0.00078 -0.00015 0.00063 2.08765 R7 2.85016 0.00124 0.00131 0.00120 0.00251 2.85266 R8 3.55018 0.00029 -0.00108 0.00039 -0.00069 3.54948 R9 2.03949 0.00009 0.00053 -0.00030 0.00023 2.03971 R10 2.53712 0.00016 -0.00010 0.00004 -0.00006 2.53706 R11 2.04630 0.00014 0.00032 -0.00008 0.00024 2.04653 R12 2.80509 -0.00010 0.00009 -0.00027 -0.00019 2.80491 R13 2.52154 0.00150 0.00142 -0.00067 0.00075 2.52229 R14 2.52037 -0.00053 0.00027 -0.00101 -0.00074 2.51963 R15 3.22321 -0.00079 0.00016 -0.00130 -0.00114 3.22207 R16 2.74891 0.00101 0.00023 0.00102 0.00125 2.75016 R17 2.04295 -0.00016 0.00005 -0.00045 -0.00040 2.04255 R18 2.04051 0.00012 0.00030 -0.00014 0.00016 2.04067 R19 2.04563 -0.00026 0.00007 -0.00056 -0.00049 2.04515 R20 2.04296 -0.00008 -0.00021 0.00006 -0.00014 2.04282 A1 2.00369 -0.00017 -0.00031 -0.00077 -0.00107 2.00262 A2 1.89633 0.00021 0.00066 -0.00045 0.00021 1.89654 A3 1.86425 -0.00005 -0.00062 0.00156 0.00093 1.86518 A4 1.99633 -0.00019 -0.00046 -0.00022 -0.00067 1.99565 A5 1.80015 0.00027 0.00067 0.00117 0.00184 1.80199 A6 1.89351 -0.00007 0.00003 -0.00111 -0.00107 1.89244 A7 1.98987 -0.00003 0.00016 -0.00039 -0.00023 1.98964 A8 1.92676 -0.00012 -0.00070 -0.00113 -0.00184 1.92493 A9 1.82657 0.00002 -0.00186 0.00175 -0.00010 1.82647 A10 1.96973 0.00015 -0.00145 0.00214 0.00070 1.97043 A11 1.92147 0.00005 0.00049 -0.00033 0.00015 1.92162 A12 1.81579 -0.00007 0.00369 -0.00225 0.00144 1.81724 A13 2.07780 -0.00007 0.00057 -0.00052 0.00008 2.07788 A14 2.00606 0.00006 0.00043 0.00016 0.00060 2.00666 A15 2.19867 0.00001 -0.00075 0.00033 -0.00040 2.19827 A16 2.02669 -0.00011 -0.00065 0.00022 -0.00044 2.02624 A17 2.07126 0.00006 0.00091 -0.00036 0.00055 2.07180 A18 2.18524 0.00005 -0.00028 0.00016 -0.00013 2.18511 A19 1.96122 -0.00010 -0.00081 0.00072 -0.00008 1.96113 A20 2.13806 0.00045 0.00040 0.00035 0.00076 2.13881 A21 2.18390 -0.00036 0.00035 -0.00108 -0.00073 2.18318 A22 1.96093 0.00002 0.00046 -0.00037 0.00010 1.96102 A23 2.13103 -0.00006 -0.00018 -0.00030 -0.00046 2.13057 A24 2.19118 0.00005 -0.00028 0.00067 0.00041 2.19159 A25 2.03456 -0.00002 -0.00072 0.00004 -0.00068 2.03388 A26 1.68996 0.00022 0.00055 0.00050 0.00106 1.69102 A27 1.86914 0.00013 0.00200 -0.00105 0.00095 1.87009 A28 1.94158 -0.00005 -0.00055 0.00037 -0.00018 1.94141 A29 2.15487 -0.00008 -0.00056 -0.00017 -0.00071 2.15416 A30 2.15700 0.00012 0.00004 0.00021 0.00027 2.15727 A31 1.97118 -0.00004 0.00043 -0.00002 0.00044 1.97162 A32 2.15258 0.00008 -0.00012 0.00020 0.00007 2.15265 A33 2.15669 -0.00003 -0.00043 0.00009 -0.00035 2.15635 A34 1.97390 -0.00005 0.00053 -0.00029 0.00024 1.97413 D1 -0.01042 -0.00006 -0.00856 -0.00039 -0.00895 -0.01936 D2 3.09477 0.00010 0.00118 -0.00124 -0.00006 3.09471 D3 2.24962 -0.00027 -0.00887 -0.00171 -0.01057 2.23906 D4 -0.92838 -0.00011 0.00088 -0.00256 -0.00168 -0.93006 D5 -1.99413 -0.00027 -0.00883 -0.00240 -0.01122 -2.00535 D6 1.11106 -0.00011 0.00092 -0.00326 -0.00234 1.10872 D7 0.88946 -0.00004 -0.00283 -0.00111 -0.00394 0.88552 D8 -2.26241 0.00012 0.00599 -0.00080 0.00518 -2.25722 D9 -3.12961 -0.00024 -0.00305 -0.00273 -0.00578 -3.13539 D10 0.00171 -0.00008 0.00577 -0.00242 0.00335 0.00505 D11 -1.13114 -0.00006 -0.00246 -0.00212 -0.00458 -1.13572 D12 2.00018 0.00010 0.00636 -0.00181 0.00455 2.00473 D13 -1.03646 -0.00011 0.00214 -0.00165 0.00049 -1.03597 D14 3.12841 -0.00002 0.00244 -0.00207 0.00037 3.12879 D15 1.00484 0.00008 0.00260 -0.00191 0.00068 1.00552 D16 3.12178 0.00004 -0.00077 -0.00039 -0.00116 3.12062 D17 -0.02249 0.00015 0.00471 0.00482 0.00954 -0.01295 D18 0.88313 -0.00003 0.00169 -0.00203 -0.00034 0.88279 D19 -2.26114 0.00008 0.00717 0.00318 0.01036 -2.25079 D20 -1.06098 0.00010 -0.00132 0.00016 -0.00117 -1.06215 D21 2.07793 0.00020 0.00416 0.00537 0.00953 2.08746 D22 -0.86153 -0.00010 -0.00353 -0.00154 -0.00507 -0.86660 D23 2.28451 0.00008 0.00209 0.00005 0.00214 2.28665 D24 -3.11113 -0.00007 -0.00197 -0.00181 -0.00378 -3.11490 D25 0.03491 0.00010 0.00365 -0.00022 0.00343 0.03834 D26 1.08955 -0.00017 -0.00411 -0.00113 -0.00523 1.08432 D27 -2.04760 0.00001 0.00151 0.00046 0.00198 -2.04562 D28 0.94578 -0.00014 0.00328 -0.00365 -0.00037 0.94541 D29 2.94851 -0.00007 0.00346 -0.00334 0.00012 2.94863 D30 3.09119 -0.00013 0.00261 -0.00324 -0.00062 3.09057 D31 -1.18927 -0.00006 0.00279 -0.00293 -0.00014 -1.18940 D32 -1.07692 0.00002 0.00330 -0.00218 0.00112 -1.07581 D33 0.92580 0.00009 0.00348 -0.00187 0.00160 0.92741 D34 0.03477 -0.00003 -0.00057 0.00324 0.00266 0.03743 D35 -3.10395 -0.00014 -0.00645 -0.00236 -0.00882 -3.11276 D36 3.13703 0.00014 0.00997 0.00229 0.01227 -3.13388 D37 -0.00168 0.00003 0.00409 -0.00330 0.00079 -0.00089 D38 -0.01698 0.00020 0.00392 0.00274 0.00666 -0.01032 D39 3.13531 0.00003 -0.00526 0.00242 -0.00284 3.13247 D40 3.12003 0.00002 -0.00188 0.00111 -0.00076 3.11927 D41 -0.01086 -0.00015 -0.01106 0.00079 -0.01026 -0.02113 D42 3.12355 -0.00014 -0.00017 -0.00320 -0.00337 3.12018 D43 0.00092 -0.00005 0.00056 -0.00423 -0.00366 -0.00273 D44 -0.01301 0.00006 0.00619 -0.00141 0.00478 -0.00824 D45 -3.13564 0.00015 0.00693 -0.00244 0.00449 -3.13116 D46 3.13555 0.00025 0.00575 0.00286 0.00860 -3.13903 D47 -0.01196 0.00001 0.00245 0.00014 0.00259 -0.00938 D48 -0.01772 0.00043 0.01577 0.00320 0.01898 0.00126 D49 3.11795 0.00020 0.01247 0.00048 0.01296 3.13091 D50 0.05313 0.00010 -0.00338 0.00371 0.00032 0.05346 D51 -1.89040 -0.00013 -0.00570 0.00453 -0.00117 -1.89158 Item Value Threshold Converged? Maximum Force 0.001501 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.015720 0.001800 NO RMS Displacement 0.003407 0.001200 NO Predicted change in Energy=-2.373510D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713303 0.306336 0.055205 2 6 0 -1.457127 2.837983 0.116449 3 6 0 0.041194 1.235435 -0.873490 4 1 0 0.819480 0.829953 -1.501895 5 6 0 -0.365892 2.514552 -0.849157 6 1 0 0.039026 3.310261 -1.462126 7 1 0 -1.750544 3.903022 0.122627 8 1 0 -0.405686 -0.757135 -0.001994 9 6 0 -1.112315 2.315777 1.490199 10 6 0 -0.685108 0.894547 1.463323 11 8 0 -2.082108 0.279579 -0.400659 12 16 0 -2.904914 1.772694 -0.428624 13 6 0 -1.205162 3.068368 2.588612 14 6 0 -0.313053 0.176353 2.523294 15 1 0 -0.980428 2.703662 3.580966 16 1 0 -0.287672 0.571702 3.530423 17 1 0 -1.528050 4.098820 2.581511 18 1 0 -0.016466 -0.861671 2.467369 19 8 0 -3.908219 1.841417 0.623337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639368 0.000000 3 C 1.514914 2.406887 0.000000 4 H 2.246810 3.440081 1.079369 0.000000 5 C 2.411386 1.492581 1.342554 2.160798 0.000000 6 H 3.448457 2.225628 2.156711 2.600504 1.082979 7 H 3.743870 1.104735 3.364312 4.322945 2.188487 8 H 1.108544 3.747590 2.220257 2.503913 3.379823 9 C 2.501254 1.509564 2.843369 3.859032 2.463584 10 C 1.526297 2.487373 2.470711 3.325729 2.841457 11 O 1.442967 2.683921 2.376056 3.151958 2.853358 12 S 2.680943 1.878306 3.027558 3.988958 2.678401 13 C 3.780066 2.495627 4.110863 5.083496 3.581808 14 C 2.503710 3.766441 3.575652 4.232254 4.104071 15 H 4.271946 3.499738 4.800165 5.708409 4.476540 16 H 3.511229 4.261323 4.465775 5.159138 4.791817 17 H 4.629144 2.769706 4.753791 5.733288 3.953480 18 H 2.769180 4.614083 3.944935 4.394934 4.745558 19 O 3.589810 2.694055 4.266798 5.281175 3.894795 6 7 8 9 10 6 H 0.000000 7 H 2.462797 0.000000 8 H 4.344360 4.851931 0.000000 9 C 3.321266 2.190191 3.488374 0.000000 10 C 3.862421 3.461725 2.225597 1.484292 0.000000 11 O 3.848501 3.676017 2.010995 2.943118 2.409195 12 S 3.478365 2.484904 3.581647 2.681462 3.046005 13 C 4.244407 2.659919 4.688803 1.334738 2.502445 14 C 5.082216 4.660219 2.693893 2.506639 1.333329 15 H 5.180736 3.740542 5.014484 2.130529 2.800808 16 H 5.703682 4.985053 3.775938 2.807907 2.129575 17 H 4.407783 2.476681 5.613777 2.131441 3.496893 18 H 5.731407 5.586335 2.502033 3.500274 2.130608 19 O 4.699723 3.025968 4.405820 2.965392 3.462743 11 12 13 14 15 11 O 0.000000 12 S 1.705047 0.000000 13 C 4.181163 3.697519 0.000000 14 C 3.419022 4.240268 3.027190 0.000000 15 H 4.789908 4.543915 1.080871 2.819814 0.000000 16 H 4.331136 4.895548 2.821725 1.082245 2.242257 17 H 4.877183 4.045680 1.079879 4.106745 1.801462 18 H 3.714149 4.865160 4.107664 1.081011 3.857580 19 O 2.612009 1.455323 3.560089 4.394029 4.250058 16 17 18 19 16 H 0.000000 17 H 3.857399 0.000000 18 H 1.805048 5.186943 0.000000 19 O 4.813698 3.820408 5.084573 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 -0.471931 -1.400763 -0.526864 2 6 0 0.459900 0.401095 1.161703 3 6 0 -0.153568 -1.907297 0.864909 4 1 0 -0.312007 -2.950541 1.092014 5 6 0 0.343188 -0.984546 1.704083 6 1 0 0.650440 -1.170840 2.725716 7 1 0 0.852552 1.135954 1.887132 8 1 0 -0.837744 -2.175604 -1.230194 9 6 0 -0.846097 0.831072 0.538586 10 6 0 -1.381089 -0.180710 -0.406509 11 8 0 0.777097 -0.982554 -1.116089 12 16 0 1.633272 0.243165 -0.296477 13 6 0 -1.422730 2.002438 0.815933 14 6 0 -2.519326 -0.075487 -1.092884 15 1 0 -2.347267 2.332773 0.363836 16 1 0 -3.177832 0.780676 -1.025004 17 1 0 -1.007037 2.725700 1.501666 18 1 0 -2.873824 -0.829893 -1.781206 19 8 0 1.581689 1.500845 -1.026920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3600060 1.1188399 0.9668824 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7951518712 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\EXO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000077 0.000644 0.000676 Ang= -0.11 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) = -0.323517507885E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-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 0.000255816 -0.000021366 -0.000191240 2 6 -0.000286598 0.000339529 -0.000172754 3 6 -0.000177541 -0.000222141 -0.000152285 4 1 0.000070357 -0.000066460 0.000053256 5 6 0.000400288 0.000057778 0.000138949 6 1 -0.000036872 0.000058166 -0.000039707 7 1 -0.000004961 -0.000019188 -0.000135658 8 1 0.000138426 0.000032450 0.000015017 9 6 0.000117586 -0.000484558 -0.000581974 10 6 0.000016397 0.000038857 0.000282540 11 8 -0.000710993 0.000688390 -0.000172424 12 16 0.000493842 -0.000749953 -0.000193173 13 6 0.000034946 0.000313673 0.000755288 14 6 0.000035858 0.000109366 0.000067701 15 1 -0.000045185 0.000030208 -0.000047154 16 1 -0.000018369 -0.000131280 -0.000059760 17 1 -0.000003320 0.000044753 0.000048414 18 1 -0.000014908 0.000001488 0.000058503 19 8 -0.000264769 -0.000019710 0.000326460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755288 RMS 0.000268047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000842670 RMS 0.000140415 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 11 12 13 14 15 16 17 18 DE= -2.69D-05 DEPred=-2.37D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-02 DXNew= 2.8295D-01 1.3235D-01 Trust test= 1.13D+00 RLast= 4.41D-02 DXMaxT set to 1.68D-01 ITU= 1 -1 1 0 -1 0 0 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00404 0.00454 0.00590 0.00877 0.01102 Eigenvalues --- 0.01338 0.01676 0.01782 0.01974 0.04357 Eigenvalues --- 0.04404 0.04871 0.04966 0.06567 0.07696 Eigenvalues --- 0.08018 0.08693 0.10365 0.10913 0.12738 Eigenvalues --- 0.13998 0.14610 0.15924 0.15994 0.16009 Eigenvalues --- 0.16054 0.16134 0.18459 0.20810 0.23734 Eigenvalues --- 0.24605 0.25416 0.27221 0.27449 0.27742 Eigenvalues --- 0.29640 0.30775 0.31242 0.31531 0.31577 Eigenvalues --- 0.31709 0.32179 0.36004 0.37126 0.37158 Eigenvalues --- 0.37233 0.38535 0.51129 0.57710 0.60164 Eigenvalues --- 0.78468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.88664475D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25383 -0.17072 -0.08821 -0.00273 0.00782 Iteration 1 RMS(Cart)= 0.00303138 RMS(Int)= 0.00000717 Iteration 2 RMS(Cart)= 0.00000699 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86277 -0.00009 -0.00005 -0.00070 -0.00075 2.86203 R2 2.09485 0.00001 -0.00003 -0.00020 -0.00022 2.09462 R3 2.88428 0.00022 0.00009 0.00082 0.00091 2.88520 R4 2.72681 0.00041 0.00034 0.00077 0.00111 2.72792 R5 2.82057 0.00022 0.00019 0.00036 0.00054 2.82111 R6 2.08765 -0.00002 0.00007 -0.00024 -0.00017 2.08747 R7 2.85266 0.00031 0.00050 0.00063 0.00113 2.85379 R8 3.54948 0.00015 -0.00009 0.00071 0.00061 3.55010 R9 2.03971 0.00004 -0.00001 -0.00014 -0.00015 2.03956 R10 2.53706 0.00014 0.00004 -0.00065 -0.00061 2.53645 R11 2.04653 0.00005 0.00003 0.00000 0.00003 2.04656 R12 2.80491 -0.00002 -0.00010 -0.00002 -0.00013 2.80478 R13 2.52229 0.00084 0.00006 0.00185 0.00192 2.52420 R14 2.51963 0.00006 -0.00025 0.00020 -0.00005 2.51958 R15 3.22207 -0.00066 -0.00035 -0.00213 -0.00248 3.21959 R16 2.75016 0.00042 0.00041 0.00088 0.00129 2.75145 R17 2.04255 -0.00006 -0.00012 -0.00033 -0.00045 2.04210 R18 2.04067 0.00004 0.00000 0.00002 0.00002 2.04069 R19 2.04515 -0.00010 -0.00014 -0.00043 -0.00057 2.04458 R20 2.04282 -0.00001 -0.00001 -0.00003 -0.00004 2.04277 A1 2.00262 -0.00010 -0.00026 -0.00075 -0.00101 2.00161 A2 1.89654 0.00010 -0.00006 0.00086 0.00080 1.89734 A3 1.86518 0.00003 0.00035 -0.00096 -0.00061 1.86457 A4 1.99565 -0.00004 -0.00011 -0.00023 -0.00035 1.99530 A5 1.80199 0.00011 0.00041 0.00101 0.00142 1.80342 A6 1.89244 -0.00009 -0.00028 0.00003 -0.00026 1.89219 A7 1.98964 -0.00002 -0.00008 -0.00059 -0.00067 1.98897 A8 1.92493 -0.00004 -0.00040 -0.00184 -0.00224 1.92269 A9 1.82647 0.00005 0.00023 0.00317 0.00340 1.82986 A10 1.97043 0.00007 0.00039 0.00176 0.00215 1.97258 A11 1.92162 0.00004 -0.00004 -0.00025 -0.00028 1.92134 A12 1.81724 -0.00010 -0.00012 -0.00228 -0.00240 1.81483 A13 2.07788 -0.00007 -0.00006 -0.00032 -0.00040 2.07748 A14 2.00666 -0.00001 0.00009 0.00012 0.00020 2.00686 A15 2.19827 0.00007 0.00000 0.00044 0.00042 2.19869 A16 2.02624 -0.00006 -0.00003 0.00045 0.00041 2.02665 A17 2.07180 -0.00002 0.00003 -0.00039 -0.00038 2.07143 A18 2.18511 0.00007 0.00000 0.00001 0.00000 2.18511 A19 1.96113 0.00001 0.00010 -0.00013 -0.00004 1.96110 A20 2.13881 0.00017 0.00016 0.00076 0.00091 2.13972 A21 2.18318 -0.00018 -0.00026 -0.00060 -0.00087 2.18231 A22 1.96102 -0.00007 -0.00004 0.00004 0.00000 1.96102 A23 2.13057 0.00003 -0.00010 -0.00016 -0.00026 2.13031 A24 2.19159 0.00004 0.00014 0.00012 0.00025 2.19184 A25 2.03388 0.00006 -0.00009 -0.00020 -0.00029 2.03359 A26 1.69102 0.00010 0.00022 0.00064 0.00086 1.69188 A27 1.87009 -0.00001 0.00000 -0.00129 -0.00129 1.86880 A28 1.94141 -0.00001 0.00002 0.00029 0.00031 1.94172 A29 2.15416 -0.00001 -0.00012 -0.00020 -0.00032 2.15384 A30 2.15727 0.00005 0.00006 0.00025 0.00031 2.15758 A31 1.97162 -0.00005 0.00005 -0.00005 0.00000 1.97163 A32 2.15265 0.00008 0.00005 0.00032 0.00037 2.15302 A33 2.15635 0.00001 -0.00005 0.00007 0.00003 2.15637 A34 1.97413 -0.00010 -0.00001 -0.00040 -0.00040 1.97373 D1 -0.01936 0.00001 -0.00082 -0.00397 -0.00478 -0.02414 D2 3.09471 0.00003 -0.00018 0.00510 0.00492 3.09963 D3 2.23906 -0.00005 -0.00123 -0.00415 -0.00538 2.23367 D4 -0.93006 -0.00002 -0.00059 0.00491 0.00432 -0.92574 D5 -2.00535 -0.00009 -0.00140 -0.00419 -0.00560 -2.01095 D6 1.10872 -0.00006 -0.00077 0.00487 0.00411 1.11283 D7 0.88552 0.00006 -0.00058 -0.00030 -0.00087 0.88465 D8 -2.25722 0.00004 0.00062 -0.00501 -0.00439 -2.26161 D9 -3.13539 -0.00003 -0.00107 -0.00077 -0.00184 -3.13723 D10 0.00505 -0.00005 0.00013 -0.00549 -0.00536 -0.00031 D11 -1.13572 0.00002 -0.00081 0.00037 -0.00044 -1.13616 D12 2.00473 0.00000 0.00038 -0.00435 -0.00397 2.00076 D13 -1.03597 -0.00005 -0.00013 -0.00320 -0.00333 -1.03930 D14 3.12879 0.00000 -0.00020 -0.00241 -0.00261 3.12618 D15 1.00552 0.00003 -0.00015 -0.00269 -0.00284 1.00268 D16 3.12062 0.00010 -0.00019 0.00606 0.00586 3.12649 D17 -0.01295 0.00000 0.00155 -0.00317 -0.00162 -0.01457 D18 0.88279 0.00006 -0.00032 0.00572 0.00539 0.88818 D19 -2.25079 -0.00005 0.00142 -0.00351 -0.00209 -2.25288 D20 -1.06215 0.00017 -0.00013 0.00754 0.00741 -1.05474 D21 2.08746 0.00007 0.00162 -0.00169 -0.00007 2.08739 D22 -0.86660 -0.00003 -0.00082 -0.00072 -0.00154 -0.86813 D23 2.28665 0.00000 0.00009 -0.00243 -0.00234 2.28431 D24 -3.11490 -0.00002 -0.00069 0.00020 -0.00049 -3.11540 D25 0.03834 0.00000 0.00022 -0.00151 -0.00130 0.03705 D26 1.08432 -0.00004 -0.00078 0.00100 0.00022 1.08454 D27 -2.04562 -0.00001 0.00013 -0.00071 -0.00058 -2.04620 D28 0.94541 -0.00010 -0.00052 -0.00469 -0.00521 0.94020 D29 2.94863 -0.00007 -0.00041 -0.00447 -0.00489 2.94373 D30 3.09057 -0.00008 -0.00050 -0.00362 -0.00412 3.08645 D31 -1.18940 -0.00005 -0.00039 -0.00340 -0.00379 -1.19320 D32 -1.07581 -0.00004 -0.00012 -0.00299 -0.00311 -1.07892 D33 0.92741 -0.00001 -0.00001 -0.00278 -0.00279 0.92462 D34 0.03743 -0.00007 0.00078 -0.00742 -0.00664 0.03079 D35 -3.11276 0.00003 -0.00110 0.00248 0.00139 -3.11138 D36 -3.13388 -0.00005 0.00147 0.00236 0.00382 -3.13005 D37 -0.00089 0.00006 -0.00041 0.01226 0.01186 0.01097 D38 -0.01032 0.00003 0.00116 -0.00055 0.00061 -0.00971 D39 3.13247 0.00004 -0.00009 0.00437 0.00428 3.13675 D40 3.11927 0.00000 0.00022 0.00123 0.00145 3.12072 D41 -0.02113 0.00002 -0.00103 0.00615 0.00512 -0.01601 D42 3.12018 -0.00004 -0.00127 0.00022 -0.00105 3.11914 D43 -0.00273 -0.00002 -0.00086 0.00078 -0.00008 -0.00281 D44 -0.00824 -0.00001 -0.00024 -0.00172 -0.00197 -0.01020 D45 -3.13116 0.00001 0.00017 -0.00117 -0.00099 -3.13215 D46 -3.13903 0.00005 0.00062 0.00459 0.00521 -3.13382 D47 -0.00938 -0.00001 -0.00047 0.00472 0.00425 -0.00513 D48 0.00126 0.00003 0.00198 -0.00077 0.00121 0.00247 D49 3.13091 -0.00003 0.00089 -0.00065 0.00024 3.13116 D50 0.05346 0.00004 0.00050 0.00361 0.00411 0.05756 D51 -1.89158 0.00000 0.00040 0.00465 0.00505 -1.88653 Item Value Threshold Converged? Maximum Force 0.000843 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.016098 0.001800 NO RMS Displacement 0.003031 0.001200 NO Predicted change in Energy=-6.238761D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712478 0.306853 0.054009 2 6 0 -1.457914 2.838339 0.114735 3 6 0 0.040382 1.235636 -0.875685 4 1 0 0.821931 0.830892 -1.500371 5 6 0 -0.364139 2.515172 -0.848527 6 1 0 0.039449 3.310621 -1.462733 7 1 0 -1.752417 3.902994 0.118365 8 1 0 -0.402773 -0.755907 -0.002843 9 6 0 -1.112181 2.316544 1.489068 10 6 0 -0.684596 0.895493 1.462478 11 8 0 -2.081959 0.279219 -0.401635 12 16 0 -2.905954 1.770254 -0.425295 13 6 0 -1.203573 3.069426 2.588635 14 6 0 -0.316188 0.176180 2.522935 15 1 0 -0.978915 2.703799 3.580407 16 1 0 -0.295370 0.569618 3.530593 17 1 0 -1.525797 4.100102 2.582490 18 1 0 -0.019010 -0.861646 2.466891 19 8 0 -3.904845 1.838062 0.631856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639655 0.000000 3 C 1.514519 2.407172 0.000000 4 H 2.246136 3.440364 1.079291 0.000000 5 C 2.410930 1.492867 1.342233 2.160663 0.000000 6 H 3.447974 2.225658 2.156430 2.600528 1.082992 7 H 3.744041 1.104643 3.364085 4.322660 2.188206 8 H 1.108426 3.747765 2.219118 2.502084 3.378851 9 C 2.501602 1.510163 2.844086 3.858069 2.462391 10 C 1.526781 2.487787 2.471497 3.324496 2.840211 11 O 1.443556 2.684244 2.375665 3.153433 2.854839 12 S 2.680039 1.878631 3.028128 3.991906 2.682322 13 C 3.781179 2.497654 4.112387 5.082684 3.581331 14 C 2.503940 3.766969 3.577738 4.232133 4.103649 15 H 4.272216 3.501203 4.801170 5.706587 4.475376 16 H 3.511362 4.262240 4.468959 5.160158 4.792348 17 H 4.630707 2.772449 4.755740 5.733177 3.953901 18 H 2.769168 4.614431 3.946509 4.394432 4.744893 19 O 3.587438 2.693592 4.266194 5.282348 3.897000 6 7 8 9 10 6 H 0.000000 7 H 2.462024 0.000000 8 H 4.343212 4.851967 0.000000 9 C 3.320779 2.192157 3.488411 0.000000 10 C 3.861858 3.462939 2.225693 1.484225 0.000000 11 O 3.849117 3.675697 2.012507 2.943794 2.409842 12 S 3.482012 2.484913 3.581321 2.679709 3.043571 13 C 4.244628 2.664264 4.689372 1.335751 2.502709 14 C 5.082986 4.661958 2.693665 2.506719 1.333305 15 H 5.180595 3.744611 5.014098 2.131062 2.800396 16 H 5.706006 4.987753 3.775410 2.808336 2.129504 17 H 4.408754 2.482362 5.614798 2.132541 3.497366 18 H 5.731769 5.587671 2.501607 3.500293 2.130583 19 O 4.702466 3.026642 4.404091 2.960191 3.456643 11 12 13 14 15 11 O 0.000000 12 S 1.703735 0.000000 13 C 4.183125 3.697259 0.000000 14 C 3.417846 4.235565 3.026985 0.000000 15 H 4.790820 4.542096 1.080632 2.818921 0.000000 16 H 4.328817 4.889348 2.821552 1.081944 2.241527 17 H 4.879905 4.047196 1.079889 4.106564 1.801272 18 H 3.712920 4.860667 4.107473 1.080990 3.856648 19 O 2.611706 1.456005 3.555575 4.383662 4.243174 16 17 18 19 16 H 0.000000 17 H 3.857093 0.000000 18 H 1.804537 5.186783 0.000000 19 O 4.799994 3.818596 5.074987 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 -0.466705 -1.401876 -0.528909 2 6 0 0.460493 0.398803 1.163911 3 6 0 -0.146275 -1.910871 0.861061 4 1 0 -0.306831 -2.954012 1.086778 5 6 0 0.343720 -0.988145 1.703718 6 1 0 0.652436 -1.176326 2.724578 7 1 0 0.853122 1.131665 1.891231 8 1 0 -0.831461 -2.176494 -1.232846 9 6 0 -0.847141 0.826918 0.541493 10 6 0 -1.379157 -0.183914 -0.406189 11 8 0 0.781788 -0.978888 -1.117295 12 16 0 1.631446 0.249437 -0.297532 13 6 0 -1.428853 1.996198 0.821897 14 6 0 -2.515229 -0.078390 -1.096048 15 1 0 -2.353630 2.324332 0.369260 16 1 0 -3.173693 0.777615 -1.030600 17 1 0 -1.016691 2.719289 1.509954 18 1 0 -2.867483 -0.832356 -1.785969 19 8 0 1.570209 1.509257 -1.024892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3581217 1.1201680 0.9679587 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8087086062 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\EXO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001170 0.000005 -0.001617 Ang= -0.23 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) = -0.323540378266E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-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 0.000134260 -0.000037290 -0.000104419 2 6 0.000134636 0.000044604 0.000281340 3 6 0.000556517 -0.000268187 0.000495627 4 1 -0.000061343 -0.000104449 -0.000200198 5 6 -0.000547872 0.000319394 -0.000461138 6 1 0.000099149 0.000110869 0.000099684 7 1 0.000005715 -0.000068219 0.000034777 8 1 -0.000017498 -0.000033009 0.000022255 9 6 0.000059236 0.000497218 0.000323777 10 6 -0.000315236 -0.000075030 -0.000007681 11 8 -0.000275976 0.000419443 0.000017289 12 16 0.000044295 -0.000389612 0.000040116 13 6 0.000007377 -0.000337050 -0.000488430 14 6 0.000031474 0.000032380 -0.000043416 15 1 0.000019933 -0.000004410 0.000006559 16 1 0.000068430 -0.000016788 0.000061080 17 1 0.000002986 -0.000027507 -0.000031817 18 1 -0.000027879 -0.000031770 0.000039131 19 8 0.000081798 -0.000030587 -0.000084537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556517 RMS 0.000218442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000632895 RMS 0.000100422 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 11 12 13 14 15 16 17 18 19 DE= -2.29D-06 DEPred=-6.24D-06 R= 3.67D-01 Trust test= 3.67D-01 RLast= 2.95D-02 DXMaxT set to 1.68D-01 ITU= 0 1 -1 1 0 -1 0 0 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00397 0.00460 0.00509 0.00759 0.01305 Eigenvalues --- 0.01529 0.01714 0.01935 0.02049 0.04336 Eigenvalues --- 0.04407 0.04840 0.04966 0.06349 0.07683 Eigenvalues --- 0.08013 0.08517 0.10113 0.10878 0.12728 Eigenvalues --- 0.13992 0.14825 0.15895 0.16006 0.16024 Eigenvalues --- 0.16063 0.16150 0.18459 0.20753 0.23768 Eigenvalues --- 0.24332 0.25283 0.27206 0.27649 0.27719 Eigenvalues --- 0.29631 0.30727 0.31217 0.31542 0.31593 Eigenvalues --- 0.31717 0.32876 0.37041 0.37109 0.37194 Eigenvalues --- 0.37241 0.39799 0.51919 0.55440 0.61384 Eigenvalues --- 0.78946 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.33176641D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.54876 0.94028 -0.20786 -0.26564 -0.01554 Iteration 1 RMS(Cart)= 0.00231533 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86203 0.00002 0.00019 -0.00017 0.00003 2.86205 R2 2.09462 0.00003 -0.00002 -0.00001 -0.00003 2.09459 R3 2.88520 0.00000 -0.00026 0.00031 0.00006 2.88525 R4 2.72792 0.00009 -0.00006 0.00032 0.00026 2.72818 R5 2.82111 0.00000 -0.00002 -0.00011 -0.00013 2.82098 R6 2.08747 -0.00007 0.00002 -0.00033 -0.00031 2.08716 R7 2.85379 -0.00016 0.00017 -0.00037 -0.00020 2.85359 R8 3.55010 0.00010 -0.00024 0.00084 0.00060 3.55070 R9 2.03956 0.00011 -0.00007 0.00019 0.00012 2.03968 R10 2.53645 0.00045 0.00038 0.00049 0.00087 2.53732 R11 2.04656 0.00006 -0.00004 0.00015 0.00011 2.04666 R12 2.80478 0.00004 -0.00017 0.00021 0.00005 2.80483 R13 2.52420 -0.00063 -0.00109 0.00064 -0.00045 2.52376 R14 2.51958 0.00007 -0.00050 0.00046 -0.00004 2.51954 R15 3.21959 -0.00036 0.00041 -0.00140 -0.00100 3.21860 R16 2.75145 -0.00012 0.00017 -0.00029 -0.00012 2.75133 R17 2.04210 0.00001 -0.00004 0.00004 -0.00001 2.04209 R18 2.04069 -0.00003 -0.00008 0.00004 -0.00004 2.04065 R19 2.04458 0.00005 -0.00005 0.00005 0.00000 2.04458 R20 2.04277 0.00002 0.00004 -0.00001 0.00003 2.04281 A1 2.00161 -0.00002 0.00001 0.00013 0.00014 2.00175 A2 1.89734 0.00004 -0.00063 0.00062 -0.00001 1.89733 A3 1.86457 0.00002 0.00117 -0.00099 0.00018 1.86475 A4 1.99530 0.00000 0.00004 0.00005 0.00009 1.99539 A5 1.80342 0.00004 0.00002 -0.00001 0.00000 1.80342 A6 1.89219 -0.00009 -0.00049 0.00005 -0.00044 1.89175 A7 1.98897 -0.00004 0.00011 -0.00013 -0.00001 1.98896 A8 1.92269 0.00008 0.00037 -0.00039 -0.00001 1.92268 A9 1.82986 -0.00003 -0.00066 0.00098 0.00032 1.83019 A10 1.97258 -0.00002 0.00015 0.00010 0.00025 1.97283 A11 1.92134 0.00004 -0.00006 -0.00001 -0.00007 1.92127 A12 1.81483 -0.00004 0.00000 -0.00053 -0.00053 1.81431 A13 2.07748 0.00001 -0.00009 -0.00009 -0.00020 2.07728 A14 2.00686 -0.00008 -0.00001 -0.00020 -0.00022 2.00664 A15 2.19869 0.00007 0.00000 0.00023 0.00022 2.19891 A16 2.02665 -0.00007 -0.00011 0.00002 -0.00008 2.02657 A17 2.07143 -0.00002 -0.00001 -0.00019 -0.00020 2.07123 A18 2.18511 0.00009 0.00009 0.00017 0.00026 2.18537 A19 1.96110 0.00004 0.00042 -0.00018 0.00023 1.96133 A20 2.13972 -0.00003 -0.00019 0.00008 -0.00011 2.13961 A21 2.18231 -0.00001 -0.00023 0.00008 -0.00015 2.18216 A22 1.96102 -0.00001 -0.00020 0.00010 -0.00010 1.96092 A23 2.13031 -0.00001 -0.00002 -0.00001 -0.00003 2.13027 A24 2.19184 0.00001 0.00024 -0.00010 0.00014 2.19198 A25 2.03359 0.00008 0.00012 0.00027 0.00038 2.03397 A26 1.69188 0.00004 -0.00006 -0.00007 -0.00014 1.69174 A27 1.86880 0.00001 0.00014 -0.00054 -0.00041 1.86839 A28 1.94172 -0.00005 -0.00001 0.00040 0.00040 1.94212 A29 2.15384 0.00001 0.00004 0.00008 0.00012 2.15396 A30 2.15758 -0.00004 -0.00002 -0.00008 -0.00010 2.15747 A31 1.97163 0.00003 0.00000 0.00000 0.00000 1.97162 A32 2.15302 0.00005 -0.00003 0.00028 0.00025 2.15327 A33 2.15637 0.00001 0.00001 0.00000 0.00001 2.15638 A34 1.97373 -0.00006 0.00001 -0.00028 -0.00027 1.97346 D1 -0.02414 0.00007 0.00265 0.00294 0.00559 -0.01855 D2 3.09963 -0.00008 -0.00280 -0.00048 -0.00328 3.09635 D3 2.23367 0.00009 0.00216 0.00367 0.00582 2.23949 D4 -0.92574 -0.00005 -0.00330 0.00024 -0.00305 -0.92879 D5 -2.01095 0.00002 0.00188 0.00352 0.00540 -2.00555 D6 1.11283 -0.00013 -0.00357 0.00009 -0.00348 1.10935 D7 0.88465 0.00001 -0.00003 -0.00250 -0.00254 0.88211 D8 -2.26161 0.00003 0.00172 -0.00215 -0.00042 -2.26204 D9 -3.13723 0.00002 -0.00054 -0.00174 -0.00228 -3.13951 D10 -0.00031 0.00005 0.00121 -0.00138 -0.00017 -0.00047 D11 -1.13616 0.00000 -0.00082 -0.00169 -0.00251 -1.13867 D12 2.00076 0.00003 0.00094 -0.00133 -0.00039 2.00037 D13 -1.03930 -0.00005 0.00091 -0.00400 -0.00310 -1.04239 D14 3.12618 -0.00005 0.00035 -0.00369 -0.00334 3.12284 D15 1.00268 -0.00003 0.00053 -0.00377 -0.00324 0.99944 D16 3.12649 -0.00007 -0.00281 0.00002 -0.00279 3.12370 D17 -0.01457 0.00004 0.00261 0.00112 0.00374 -0.01084 D18 0.88818 -0.00008 -0.00343 0.00032 -0.00311 0.88507 D19 -2.25288 0.00003 0.00200 0.00141 0.00341 -2.24947 D20 -1.05474 -0.00006 -0.00327 0.00060 -0.00267 -1.05741 D21 2.08739 0.00005 0.00216 0.00170 0.00386 2.09125 D22 -0.86813 -0.00007 -0.00006 -0.00264 -0.00270 -0.87083 D23 2.28431 -0.00002 0.00070 -0.00070 0.00001 2.28431 D24 -3.11540 -0.00008 -0.00065 -0.00223 -0.00288 -3.11828 D25 0.03705 -0.00002 0.00011 -0.00029 -0.00017 0.03687 D26 1.08454 -0.00009 -0.00066 -0.00194 -0.00260 1.08195 D27 -2.04620 -0.00003 0.00011 0.00000 0.00011 -2.04609 D28 0.94020 0.00007 0.00067 -0.00318 -0.00251 0.93769 D29 2.94373 0.00003 0.00067 -0.00292 -0.00225 2.94148 D30 3.08645 0.00003 0.00037 -0.00274 -0.00237 3.08408 D31 -1.19320 -0.00001 0.00037 -0.00248 -0.00211 -1.19531 D32 -1.07892 0.00001 0.00051 -0.00293 -0.00241 -1.08133 D33 0.92462 -0.00003 0.00052 -0.00267 -0.00215 0.92247 D34 0.03079 0.00013 0.00460 0.00070 0.00530 0.03609 D35 -3.11138 0.00001 -0.00123 -0.00048 -0.00171 -3.11308 D36 -3.13005 -0.00003 -0.00129 -0.00301 -0.00430 -3.13435 D37 0.01097 -0.00015 -0.00712 -0.00418 -0.01130 -0.00034 D38 -0.00971 0.00007 0.00102 0.00361 0.00463 -0.00508 D39 3.13675 0.00004 -0.00081 0.00324 0.00243 3.13918 D40 3.12072 0.00001 0.00023 0.00162 0.00185 3.12257 D41 -0.01601 -0.00002 -0.00160 0.00124 -0.00035 -0.01636 D42 3.11914 -0.00002 -0.00105 0.00017 -0.00088 3.11826 D43 -0.00281 -0.00003 -0.00144 -0.00040 -0.00185 -0.00466 D44 -0.01020 0.00005 -0.00019 0.00236 0.00217 -0.00803 D45 -3.13215 0.00003 -0.00058 0.00179 0.00121 -3.13095 D46 -3.13382 -0.00006 -0.00213 -0.00002 -0.00215 -3.13597 D47 -0.00513 -0.00005 -0.00312 0.00037 -0.00275 -0.00787 D48 0.00247 -0.00003 -0.00014 0.00039 0.00025 0.00272 D49 3.13116 -0.00002 -0.00113 0.00078 -0.00035 3.13081 D50 0.05756 0.00000 -0.00026 0.00473 0.00447 0.06203 D51 -1.88653 -0.00001 -0.00038 0.00525 0.00487 -1.88166 Item Value Threshold Converged? Maximum Force 0.000633 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.009735 0.001800 NO RMS Displacement 0.002315 0.001200 NO Predicted change in Energy=-4.898234D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711122 0.307262 0.053717 2 6 0 -1.458426 2.838362 0.114365 3 6 0 0.042746 1.236894 -0.874333 4 1 0 0.821892 0.831683 -1.501821 5 6 0 -0.365333 2.515837 -0.849779 6 1 0 0.039189 3.312290 -1.462167 7 1 0 -1.753897 3.902580 0.117803 8 1 0 -0.400982 -0.755354 -0.003145 9 6 0 -1.111062 2.317139 1.488386 10 6 0 -0.685894 0.895323 1.462510 11 8 0 -2.080148 0.279329 -0.403705 12 16 0 -2.906476 1.768529 -0.423281 13 6 0 -1.202051 3.070147 2.587612 14 6 0 -0.319276 0.175604 2.523282 15 1 0 -0.977021 2.704891 3.579433 16 1 0 -0.298410 0.568909 3.530994 17 1 0 -1.523511 4.101037 2.581124 18 1 0 -0.024161 -0.862852 2.467654 19 8 0 -3.902404 1.834042 0.636721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639812 0.000000 3 C 1.514533 2.407434 0.000000 4 H 2.246074 3.440736 1.079354 0.000000 5 C 2.411157 1.492798 1.342694 2.161258 0.000000 6 H 3.448342 2.225513 2.157042 2.601462 1.083048 7 H 3.744035 1.104480 3.364245 4.322994 2.188009 8 H 1.108411 3.747905 2.219216 2.502027 3.379165 9 C 2.501566 1.510056 2.842647 3.858008 2.462237 10 C 1.526810 2.487912 2.471523 3.326369 2.841744 11 O 1.443692 2.683949 2.375942 3.151633 2.853338 12 S 2.680001 1.878951 3.030511 3.992700 2.682868 13 C 3.780895 2.497280 4.110401 5.082374 3.580924 14 C 2.503923 3.767072 3.577875 4.234874 4.105650 15 H 4.272001 3.500895 4.799059 5.706499 4.475246 16 H 3.511445 4.262559 4.468724 5.162689 4.794391 17 H 4.630387 2.771911 4.753594 5.732367 3.952889 18 H 2.769147 4.614550 3.947440 4.398180 4.747347 19 O 3.585419 2.693426 4.266624 5.281766 3.896844 6 7 8 9 10 6 H 0.000000 7 H 2.461688 0.000000 8 H 4.343757 4.851944 0.000000 9 C 3.319513 2.192113 3.488423 0.000000 10 C 3.862799 3.463014 2.225771 1.484250 0.000000 11 O 3.848478 3.675099 2.012615 2.944792 2.409596 12 S 3.484168 2.485032 3.581062 2.679357 3.041330 13 C 4.242644 2.664102 4.689157 1.335515 2.502425 14 C 5.084398 4.662062 2.693732 2.506812 1.333282 15 H 5.178740 3.744446 5.013978 2.130914 2.800116 16 H 5.707169 4.988154 3.775491 2.808729 2.129628 17 H 4.405946 2.482018 5.614540 2.132248 3.497071 18 H 5.734049 5.587766 2.501679 3.500380 2.130582 19 O 4.703903 3.027244 4.401632 2.958091 3.450950 11 12 13 14 15 11 O 0.000000 12 S 1.703208 0.000000 13 C 4.184220 3.696587 0.000000 14 C 3.417409 4.232405 3.026848 0.000000 15 H 4.792246 4.541067 1.080629 2.818754 0.000000 16 H 4.329007 4.886450 2.821831 1.081946 2.241713 17 H 4.881035 4.047177 1.079867 4.106404 1.801248 18 H 3.711653 4.856893 4.107346 1.081007 3.856524 19 O 2.611558 1.455942 3.553285 4.375881 4.239787 16 17 18 19 16 H 0.000000 17 H 3.857338 0.000000 18 H 1.804395 5.186628 0.000000 19 O 4.792301 3.818259 5.066194 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 -0.463465 -1.402726 -0.529743 2 6 0 0.460500 0.398172 1.164855 3 6 0 -0.143943 -1.912159 0.860290 4 1 0 -0.298666 -2.956782 1.083514 5 6 0 0.347921 -0.989727 1.702915 6 1 0 0.655056 -1.177569 2.724374 7 1 0 0.852008 1.130955 1.892609 8 1 0 -0.826560 -2.177241 -1.234628 9 6 0 -0.848715 0.823528 0.544132 10 6 0 -1.377225 -0.185682 -0.407273 11 8 0 0.785125 -0.977582 -1.116702 12 16 0 1.630147 0.254310 -0.298596 13 6 0 -1.433137 1.990692 0.826584 14 6 0 -2.512444 -0.080701 -1.098575 15 1 0 -2.358755 2.317471 0.374695 16 1 0 -3.172944 0.773655 -1.032077 17 1 0 -1.023012 2.713127 1.516510 18 1 0 -2.861837 -0.833351 -1.791409 19 8 0 1.561800 1.514132 -1.025194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571575 1.1208939 0.9689145 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8316079843 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\EXO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000618 -0.000105 -0.001200 Ang= -0.16 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) = -0.323577401240E-01 A.U. after 11 cycles NFock= 10 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 0.000165611 0.000017107 0.000063870 2 6 0.000101368 -0.000064560 0.000117545 3 6 -0.000200035 0.000049601 -0.000070219 4 1 0.000077243 0.000002744 0.000012685 5 6 0.000076787 -0.000077297 -0.000013843 6 1 -0.000023997 0.000000125 -0.000024403 7 1 -0.000016766 -0.000001658 0.000038606 8 1 -0.000008730 -0.000021904 0.000015913 9 6 -0.000183254 0.000227951 0.000225754 10 6 0.000001207 0.000000199 -0.000105239 11 8 -0.000207629 0.000335674 -0.000026168 12 16 0.000107033 -0.000273142 -0.000025809 13 6 0.000089968 -0.000124795 -0.000240095 14 6 -0.000019847 -0.000010345 -0.000005624 15 1 0.000010366 -0.000007702 0.000019627 16 1 0.000034904 -0.000005520 0.000053726 17 1 -0.000008342 -0.000001933 -0.000012553 18 1 -0.000003746 -0.000022092 0.000024142 19 8 0.000007860 -0.000022455 -0.000047916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335674 RMS 0.000103527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306361 RMS 0.000050283 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 11 12 13 14 15 16 17 18 19 20 DE= -3.70D-06 DEPred=-4.90D-06 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 2.8295D-01 7.1870D-02 Trust test= 7.56D-01 RLast= 2.40D-02 DXMaxT set to 1.68D-01 ITU= 1 0 1 -1 1 0 -1 0 0 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00342 0.00488 0.00725 0.00841 0.01355 Eigenvalues --- 0.01544 0.01790 0.01974 0.02091 0.04362 Eigenvalues --- 0.04407 0.04875 0.04970 0.06588 0.07680 Eigenvalues --- 0.08068 0.08625 0.10365 0.11183 0.12725 Eigenvalues --- 0.14029 0.14992 0.15839 0.16005 0.16017 Eigenvalues --- 0.16068 0.16163 0.18427 0.20784 0.23694 Eigenvalues --- 0.24132 0.25172 0.27147 0.27617 0.27962 Eigenvalues --- 0.29792 0.30725 0.31230 0.31525 0.31577 Eigenvalues --- 0.31785 0.32733 0.36977 0.37102 0.37173 Eigenvalues --- 0.37239 0.39956 0.52242 0.53536 0.61690 Eigenvalues --- 0.79612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.74680698D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70935 0.16464 0.27893 -0.06120 -0.09173 Iteration 1 RMS(Cart)= 0.00150100 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86205 -0.00003 0.00004 -0.00012 -0.00007 2.86198 R2 2.09459 0.00002 0.00000 0.00004 0.00004 2.09463 R3 2.88525 -0.00002 -0.00009 0.00004 -0.00005 2.88520 R4 2.72818 0.00007 -0.00006 0.00049 0.00043 2.72861 R5 2.82098 0.00003 0.00004 0.00013 0.00017 2.82115 R6 2.08716 0.00000 0.00010 -0.00010 0.00000 2.08716 R7 2.85359 -0.00007 0.00013 -0.00023 -0.00009 2.85350 R8 3.55070 0.00005 -0.00024 0.00020 -0.00004 3.55067 R9 2.03968 0.00005 -0.00006 0.00019 0.00013 2.03981 R10 2.53732 -0.00010 -0.00013 0.00025 0.00012 2.53744 R11 2.04666 0.00000 -0.00004 0.00009 0.00005 2.04672 R12 2.80483 0.00003 -0.00008 0.00005 -0.00003 2.80480 R13 2.52376 -0.00027 -0.00016 -0.00043 -0.00060 2.52316 R14 2.51954 0.00008 -0.00015 0.00015 0.00000 2.51954 R15 3.21860 -0.00031 0.00037 -0.00106 -0.00069 3.21791 R16 2.75133 -0.00004 0.00013 0.00009 0.00023 2.75156 R17 2.04209 0.00002 -0.00002 0.00001 0.00000 2.04209 R18 2.04065 0.00000 -0.00001 0.00000 -0.00001 2.04064 R19 2.04458 0.00005 -0.00002 0.00006 0.00003 2.04462 R20 2.04281 0.00002 0.00000 0.00000 0.00000 2.04281 A1 2.00175 0.00001 -0.00005 0.00018 0.00013 2.00188 A2 1.89733 0.00004 -0.00018 0.00030 0.00011 1.89744 A3 1.86475 -0.00007 0.00028 -0.00065 -0.00038 1.86437 A4 1.99539 -0.00002 -0.00002 -0.00012 -0.00014 1.99525 A5 1.80342 0.00002 0.00002 0.00017 0.00019 1.80361 A6 1.89175 0.00001 0.00000 0.00007 0.00007 1.89182 A7 1.98896 0.00001 0.00003 0.00003 0.00006 1.98901 A8 1.92268 0.00005 0.00009 -0.00002 0.00008 1.92276 A9 1.83019 -0.00007 -0.00024 0.00012 -0.00012 1.83007 A10 1.97283 -0.00005 0.00000 -0.00007 -0.00007 1.97276 A11 1.92127 0.00001 0.00000 -0.00006 -0.00006 1.92121 A12 1.81431 0.00005 0.00011 0.00000 0.00011 1.81442 A13 2.07728 0.00001 0.00004 0.00002 0.00006 2.07734 A14 2.00664 -0.00001 0.00005 -0.00012 -0.00006 2.00658 A15 2.19891 -0.00001 -0.00006 0.00012 0.00006 2.19897 A16 2.02657 -0.00001 0.00000 -0.00004 -0.00004 2.02653 A17 2.07123 0.00000 0.00006 -0.00009 -0.00003 2.07120 A18 2.18537 0.00001 -0.00006 0.00012 0.00006 2.18543 A19 1.96133 -0.00004 0.00005 -0.00014 -0.00008 1.96124 A20 2.13961 0.00001 -0.00001 0.00016 0.00014 2.13976 A21 2.18216 0.00003 -0.00003 0.00001 -0.00002 2.18213 A22 1.96092 -0.00001 -0.00002 0.00011 0.00009 1.96101 A23 2.13027 0.00001 0.00000 -0.00001 -0.00001 2.13027 A24 2.19198 0.00000 0.00003 -0.00010 -0.00008 2.19190 A25 2.03397 0.00005 -0.00007 0.00023 0.00015 2.03413 A26 1.69174 0.00000 0.00003 -0.00002 0.00001 1.69175 A27 1.86839 0.00004 0.00014 0.00002 0.00016 1.86856 A28 1.94212 -0.00002 -0.00010 0.00009 -0.00001 1.94211 A29 2.15396 0.00001 -0.00003 0.00001 -0.00002 2.15394 A30 2.15747 -0.00002 0.00002 -0.00010 -0.00008 2.15739 A31 1.97162 0.00001 0.00001 0.00008 0.00009 1.97171 A32 2.15327 0.00003 -0.00009 0.00024 0.00015 2.15342 A33 2.15638 0.00001 -0.00001 0.00000 -0.00001 2.15638 A34 1.97346 -0.00004 0.00009 -0.00024 -0.00014 1.97332 D1 -0.01855 -0.00003 -0.00082 -0.00145 -0.00227 -0.02082 D2 3.09635 0.00001 0.00014 -0.00029 -0.00015 3.09620 D3 2.23949 -0.00001 -0.00105 -0.00121 -0.00226 2.23723 D4 -0.92879 0.00002 -0.00009 -0.00006 -0.00015 -0.92894 D5 -2.00555 -0.00001 -0.00100 -0.00133 -0.00233 -2.00788 D6 1.10935 0.00002 -0.00004 -0.00017 -0.00021 1.10914 D7 0.88211 -0.00001 0.00072 -0.00103 -0.00031 0.88181 D8 -2.26204 -0.00002 0.00064 -0.00064 0.00000 -2.26204 D9 -3.13951 0.00002 0.00048 -0.00063 -0.00015 -3.13966 D10 -0.00047 0.00001 0.00040 -0.00024 0.00016 -0.00032 D11 -1.13867 0.00004 0.00050 -0.00045 0.00005 -1.13862 D12 2.00037 0.00004 0.00041 -0.00006 0.00035 2.00072 D13 -1.04239 -0.00003 0.00106 -0.00176 -0.00069 -1.04309 D14 3.12284 -0.00001 0.00098 -0.00174 -0.00076 3.12208 D15 0.99944 -0.00001 0.00099 -0.00172 -0.00073 0.99872 D16 3.12370 0.00000 0.00001 -0.00024 -0.00023 3.12347 D17 -0.01084 0.00000 -0.00035 0.00074 0.00039 -0.01044 D18 0.88507 0.00002 -0.00010 -0.00016 -0.00025 0.88481 D19 -2.24947 0.00001 -0.00045 0.00082 0.00037 -2.24910 D20 -1.05741 -0.00003 -0.00015 -0.00021 -0.00036 -1.05776 D21 2.09125 -0.00004 -0.00050 0.00077 0.00027 2.09151 D22 -0.87083 0.00001 0.00075 -0.00102 -0.00026 -0.87110 D23 2.28431 -0.00001 0.00016 -0.00397 -0.00382 2.28050 D24 -3.11828 -0.00001 0.00063 -0.00099 -0.00035 -3.11863 D25 0.03687 -0.00003 0.00004 -0.00394 -0.00391 0.03297 D26 1.08195 -0.00003 0.00057 -0.00088 -0.00031 1.08163 D27 -2.04609 -0.00005 -0.00003 -0.00384 -0.00386 -2.04996 D28 0.93769 0.00004 0.00082 -0.00111 -0.00029 0.93740 D29 2.94148 0.00003 0.00076 -0.00101 -0.00025 2.94123 D30 3.08408 0.00001 0.00071 -0.00103 -0.00033 3.08375 D31 -1.19531 0.00000 0.00065 -0.00094 -0.00029 -1.19560 D32 -1.08133 -0.00001 0.00077 -0.00114 -0.00038 -1.08171 D33 0.92247 -0.00002 0.00071 -0.00105 -0.00034 0.92213 D34 0.03609 -0.00001 -0.00019 0.00063 0.00044 0.03653 D35 -3.11308 0.00000 0.00019 -0.00042 -0.00023 -3.11332 D36 -3.13435 0.00002 0.00086 0.00187 0.00273 -3.13162 D37 -0.00034 0.00003 0.00123 0.00082 0.00206 0.00172 D38 -0.00508 0.00001 -0.00103 0.00154 0.00051 -0.00457 D39 3.13918 0.00001 -0.00094 0.00113 0.00019 3.13937 D40 3.12257 0.00002 -0.00041 0.00458 0.00417 3.12673 D41 -0.01636 0.00003 -0.00033 0.00417 0.00385 -0.01251 D42 3.11826 0.00001 -0.00012 0.00193 0.00181 3.12006 D43 -0.00466 0.00002 -0.00021 0.00282 0.00261 -0.00205 D44 -0.00803 -0.00001 -0.00079 -0.00141 -0.00220 -0.01023 D45 -3.13095 0.00000 -0.00088 -0.00052 -0.00140 -3.13235 D46 -3.13597 -0.00002 -0.00020 -0.00058 -0.00079 -3.13675 D47 -0.00787 -0.00001 -0.00033 -0.00048 -0.00081 -0.00869 D48 0.00272 -0.00002 -0.00030 -0.00014 -0.00044 0.00228 D49 3.13081 -0.00001 -0.00043 -0.00004 -0.00046 3.13035 D50 0.06203 -0.00002 -0.00124 0.00194 0.00070 0.06273 D51 -1.88166 -0.00005 -0.00138 0.00190 0.00052 -1.88114 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.007065 0.001800 NO RMS Displacement 0.001501 0.001200 NO Predicted change in Energy=-8.082104D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711068 0.307340 0.053622 2 6 0 -1.459568 2.838039 0.114502 3 6 0 0.042814 1.237391 -0.873935 4 1 0 0.823950 0.833010 -1.499599 5 6 0 -0.366063 2.516149 -0.849526 6 1 0 0.038439 3.312992 -1.461467 7 1 0 -1.755597 3.902100 0.118067 8 1 0 -0.400502 -0.755183 -0.003099 9 6 0 -1.112357 2.316836 1.488514 10 6 0 -0.686906 0.895123 1.462522 11 8 0 -2.079960 0.279234 -0.404903 12 16 0 -2.906928 1.767671 -0.423871 13 6 0 -1.199839 3.070629 2.587104 14 6 0 -0.320526 0.175363 2.523349 15 1 0 -0.973282 2.705747 3.578712 16 1 0 -0.299681 0.568540 3.531131 17 1 0 -1.520403 4.101792 2.580523 18 1 0 -0.025576 -0.863142 2.467768 19 8 0 -3.903292 1.832020 0.635956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639772 0.000000 3 C 1.514495 2.407537 0.000000 4 H 2.246131 3.440918 1.079422 0.000000 5 C 2.411128 1.492889 1.342757 2.161407 0.000000 6 H 3.448362 2.225597 2.157158 2.601690 1.083076 7 H 3.743994 1.104478 3.364375 4.323218 2.188127 8 H 1.108433 3.747892 2.219287 2.502229 3.379236 9 C 2.501604 1.510006 2.842672 3.857440 2.462338 10 C 1.526784 2.487788 2.471572 3.325763 2.841871 11 O 1.443918 2.683682 2.375758 3.152415 2.852879 12 S 2.679994 1.878932 3.030632 3.993774 2.682796 13 C 3.780633 2.497062 4.108982 5.079744 3.579533 14 C 2.503895 3.766936 3.577913 4.233962 4.105805 15 H 4.271693 3.500675 4.797351 5.703194 4.473695 16 H 3.511485 4.262548 4.468699 5.161466 4.794553 17 H 4.630131 2.771648 4.752022 5.729600 3.951202 18 H 2.769120 4.614427 3.947644 4.397570 4.747628 19 O 3.585256 2.693655 4.266745 5.282559 3.897009 6 7 8 9 10 6 H 0.000000 7 H 2.461816 0.000000 8 H 4.343910 4.851933 0.000000 9 C 3.319495 2.192019 3.488402 0.000000 10 C 3.862891 3.462885 2.225664 1.484235 0.000000 11 O 3.848068 3.674761 2.012969 2.945013 2.409812 12 S 3.484223 2.484965 3.581063 2.679419 3.041105 13 C 4.240636 2.663898 4.688808 1.335199 2.502121 14 C 5.084519 4.661907 2.693558 2.506748 1.333283 15 H 5.176459 3.744241 5.013529 2.130615 2.799755 16 H 5.707221 4.988118 3.775340 2.808783 2.129728 17 H 4.403394 2.481710 5.614222 2.131913 3.496766 18 H 5.734377 5.587629 2.501481 3.500327 2.130580 19 O 4.704222 3.027547 4.401313 2.958246 3.450526 11 12 13 14 15 11 O 0.000000 12 S 1.702845 0.000000 13 C 4.185522 3.698354 0.000000 14 C 3.417756 4.232142 3.026519 0.000000 15 H 4.793942 4.543087 1.080626 2.818283 0.000000 16 H 4.329602 4.886481 2.821688 1.081964 2.241351 17 H 4.882399 4.049316 1.079862 4.106070 1.801295 18 H 3.711840 4.856434 4.107029 1.081008 3.856074 19 O 2.611335 1.456062 3.556654 4.375269 4.243603 16 17 18 19 16 H 0.000000 17 H 3.857160 0.000000 18 H 1.804324 5.186308 0.000000 19 O 4.792122 3.822482 5.065187 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 -0.461995 -1.403234 -0.529213 2 6 0 0.459440 0.399664 1.164574 3 6 0 -0.143462 -1.911370 0.861482 4 1 0 -0.299906 -2.955504 1.086117 5 6 0 0.347442 -0.987966 1.703701 6 1 0 0.653652 -1.174671 2.725675 7 1 0 0.849911 1.133350 1.891972 8 1 0 -0.824147 -2.178409 -1.233893 9 6 0 -0.849529 0.823686 0.542543 10 6 0 -1.376387 -0.186503 -0.408714 11 8 0 0.787362 -0.978011 -1.115038 12 16 0 1.630412 0.255266 -0.297739 13 6 0 -1.437050 1.988522 0.826681 14 6 0 -2.511003 -0.082661 -1.101179 15 1 0 -2.363404 2.313533 0.375028 16 1 0 -3.172409 0.771092 -1.035661 17 1 0 -1.028671 2.711170 1.517410 18 1 0 -2.859043 -0.835773 -1.794193 19 8 0 1.561724 1.514278 -1.025947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3573375 1.1204729 0.9690045 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8299764550 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\EXO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000258 0.000388 -0.000407 Ang= 0.07 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) = -0.323582342278E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-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 0.000055322 0.000001323 0.000012505 2 6 -0.000004414 -0.000083741 0.000013794 3 6 -0.000091585 0.000148036 0.000029755 4 1 -0.000014361 0.000004270 -0.000032875 5 6 0.000097872 -0.000116062 0.000053274 6 1 -0.000038960 -0.000020708 -0.000020354 7 1 -0.000009667 0.000002097 0.000028192 8 1 -0.000034882 -0.000002643 -0.000003871 9 6 0.000140604 0.000077161 -0.000133853 10 6 -0.000047382 -0.000050871 -0.000095486 11 8 -0.000070004 0.000214718 0.000029016 12 16 -0.000025065 -0.000202410 0.000028176 13 6 -0.000055790 0.000069964 0.000090173 14 6 -0.000021334 -0.000030011 0.000002062 15 1 0.000008255 0.000003356 0.000043370 16 1 0.000011801 -0.000002795 0.000042075 17 1 -0.000003138 0.000021889 0.000008347 18 1 0.000013287 -0.000021691 0.000017928 19 8 0.000089442 -0.000011881 -0.000112229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214718 RMS 0.000068669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217663 RMS 0.000042141 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 11 12 13 14 15 16 17 18 19 20 21 DE= -4.94D-07 DEPred=-8.08D-07 R= 6.11D-01 Trust test= 6.11D-01 RLast= 1.14D-02 DXMaxT set to 1.68D-01 ITU= 0 1 0 1 -1 1 0 -1 0 0 0 -1 0 -1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00326 0.00519 0.00813 0.01189 0.01369 Eigenvalues --- 0.01520 0.01779 0.01968 0.02141 0.04368 Eigenvalues --- 0.04407 0.04970 0.05044 0.06565 0.07651 Eigenvalues --- 0.08177 0.08672 0.10331 0.11038 0.12726 Eigenvalues --- 0.14042 0.14696 0.15782 0.15993 0.16021 Eigenvalues --- 0.16063 0.16152 0.18258 0.20798 0.22991 Eigenvalues --- 0.24132 0.25028 0.27286 0.27585 0.28207 Eigenvalues --- 0.29604 0.30828 0.31291 0.31516 0.31585 Eigenvalues --- 0.31973 0.33563 0.37042 0.37120 0.37180 Eigenvalues --- 0.37281 0.42345 0.49361 0.58996 0.63109 Eigenvalues --- 0.78522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.08971354D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78487 0.24610 -0.01399 -0.02905 0.01207 Iteration 1 RMS(Cart)= 0.00121472 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86198 -0.00002 0.00001 -0.00002 -0.00001 2.86197 R2 2.09463 -0.00001 -0.00001 0.00001 0.00000 2.09463 R3 2.88520 -0.00002 0.00002 -0.00010 -0.00008 2.88513 R4 2.72861 -0.00002 -0.00008 0.00030 0.00022 2.72883 R5 2.82115 -0.00002 -0.00004 0.00006 0.00002 2.82117 R6 2.08716 0.00000 -0.00002 0.00002 0.00000 2.08717 R7 2.85350 -0.00003 0.00000 -0.00004 -0.00003 2.85346 R8 3.55067 0.00005 0.00005 0.00001 0.00006 3.55073 R9 2.03981 0.00001 -0.00003 0.00013 0.00010 2.03991 R10 2.53744 -0.00016 -0.00001 -0.00020 -0.00021 2.53723 R11 2.04672 -0.00002 -0.00001 0.00001 0.00000 2.04672 R12 2.80480 0.00007 0.00001 0.00021 0.00021 2.80501 R13 2.52316 0.00017 0.00014 -0.00010 0.00004 2.52320 R14 2.51954 0.00008 0.00001 0.00002 0.00002 2.51956 R15 3.21791 -0.00022 0.00009 -0.00082 -0.00074 3.21717 R16 2.75156 -0.00014 -0.00005 -0.00006 -0.00010 2.75146 R17 2.04209 0.00004 0.00000 0.00005 0.00005 2.04213 R18 2.04064 0.00002 0.00000 0.00003 0.00003 2.04067 R19 2.04462 0.00004 -0.00001 0.00007 0.00006 2.04467 R20 2.04281 0.00002 0.00000 0.00004 0.00004 2.04285 A1 2.00188 0.00002 -0.00003 0.00023 0.00020 2.00208 A2 1.89744 0.00002 -0.00001 0.00034 0.00032 1.89777 A3 1.86437 -0.00005 0.00007 -0.00036 -0.00029 1.86408 A4 1.99525 -0.00001 0.00004 -0.00009 -0.00006 1.99519 A5 1.80361 -0.00001 -0.00004 0.00000 -0.00004 1.80357 A6 1.89182 0.00002 -0.00002 -0.00020 -0.00022 1.89160 A7 1.98901 0.00001 -0.00002 0.00013 0.00011 1.98913 A8 1.92276 0.00002 -0.00003 -0.00015 -0.00018 1.92257 A9 1.83007 -0.00005 0.00009 -0.00027 -0.00018 1.82989 A10 1.97276 -0.00004 0.00005 -0.00015 -0.00010 1.97267 A11 1.92121 0.00000 0.00000 -0.00018 -0.00017 1.92103 A12 1.81442 0.00006 -0.00010 0.00065 0.00055 1.81497 A13 2.07734 0.00001 -0.00003 0.00000 -0.00002 2.07732 A14 2.00658 0.00001 0.00000 0.00006 0.00006 2.00664 A15 2.19897 -0.00002 0.00001 -0.00007 -0.00007 2.19890 A16 2.02653 0.00001 0.00002 -0.00010 -0.00009 2.02644 A17 2.07120 -0.00001 -0.00001 -0.00001 -0.00003 2.07117 A18 2.18543 0.00000 0.00000 0.00013 0.00012 2.18555 A19 1.96124 -0.00005 0.00003 -0.00020 -0.00018 1.96107 A20 2.13976 0.00000 -0.00003 0.00015 0.00012 2.13988 A21 2.18213 0.00005 -0.00001 0.00004 0.00004 2.18217 A22 1.96101 -0.00002 -0.00002 0.00005 0.00003 1.96104 A23 2.13027 0.00000 0.00000 -0.00002 -0.00002 2.13025 A24 2.19190 0.00002 0.00002 -0.00004 -0.00001 2.19189 A25 2.03413 0.00006 -0.00002 0.00013 0.00011 2.03424 A26 1.69175 -0.00002 0.00000 0.00002 0.00001 1.69176 A27 1.86856 0.00001 -0.00008 0.00024 0.00016 1.86872 A28 1.94211 0.00000 0.00002 -0.00005 -0.00003 1.94208 A29 2.15394 0.00002 0.00001 0.00004 0.00005 2.15399 A30 2.15739 0.00000 0.00002 -0.00004 -0.00003 2.15737 A31 1.97171 -0.00002 -0.00002 0.00001 -0.00001 1.97170 A32 2.15342 0.00001 -0.00002 0.00017 0.00015 2.15357 A33 2.15638 0.00001 0.00001 0.00007 0.00007 2.15645 A34 1.97332 -0.00003 0.00001 -0.00024 -0.00022 1.97309 D1 -0.02082 -0.00001 0.00069 -0.00012 0.00056 -0.02026 D2 3.09620 -0.00002 0.00002 -0.00050 -0.00049 3.09571 D3 2.23723 0.00001 0.00070 0.00023 0.00094 2.23816 D4 -0.92894 0.00000 0.00003 -0.00015 -0.00011 -0.92905 D5 -2.00788 0.00002 0.00071 -0.00002 0.00069 -2.00719 D6 1.10914 0.00001 0.00004 -0.00040 -0.00036 1.10878 D7 0.88181 -0.00002 0.00002 -0.00154 -0.00152 0.88029 D8 -2.26204 -0.00003 -0.00015 -0.00160 -0.00175 -2.26379 D9 -3.13966 0.00001 0.00000 -0.00101 -0.00101 -3.14067 D10 -0.00032 0.00001 -0.00017 -0.00107 -0.00124 -0.00156 D11 -1.13862 0.00001 -0.00004 -0.00119 -0.00123 -1.13986 D12 2.00072 0.00001 -0.00021 -0.00125 -0.00146 1.99925 D13 -1.04309 0.00001 -0.00001 -0.00049 -0.00050 -1.04359 D14 3.12208 0.00001 0.00001 -0.00059 -0.00058 3.12150 D15 0.99872 0.00002 0.00000 -0.00039 -0.00039 0.99833 D16 3.12347 0.00002 0.00008 -0.00029 -0.00022 3.12325 D17 -0.01044 -0.00002 -0.00011 -0.00161 -0.00172 -0.01216 D18 0.88481 0.00004 0.00005 -0.00007 -0.00002 0.88479 D19 -2.24910 0.00001 -0.00013 -0.00139 -0.00152 -2.25062 D20 -1.05776 -0.00001 0.00013 -0.00062 -0.00049 -1.05825 D21 2.09151 -0.00004 -0.00005 -0.00193 -0.00199 2.08953 D22 -0.87110 -0.00002 0.00001 -0.00156 -0.00155 -0.87265 D23 2.28050 0.00001 0.00076 -0.00078 -0.00002 2.28047 D24 -3.11863 -0.00002 0.00002 -0.00149 -0.00147 -3.12010 D25 0.03297 0.00001 0.00077 -0.00072 0.00006 0.03302 D26 1.08163 -0.00004 0.00005 -0.00161 -0.00156 1.08008 D27 -2.04996 -0.00001 0.00080 -0.00083 -0.00003 -2.04999 D28 0.93740 0.00002 -0.00010 -0.00010 -0.00020 0.93719 D29 2.94123 0.00001 -0.00010 -0.00008 -0.00018 2.94105 D30 3.08375 0.00001 -0.00007 -0.00020 -0.00027 3.08348 D31 -1.19560 0.00000 -0.00007 -0.00018 -0.00025 -1.19584 D32 -1.08171 0.00000 -0.00006 -0.00009 -0.00015 -1.08186 D33 0.92213 -0.00001 -0.00006 -0.00007 -0.00013 0.92200 D34 0.03653 -0.00001 -0.00008 0.00076 0.00068 0.03721 D35 -3.11332 0.00003 0.00013 0.00217 0.00229 -3.11102 D36 -3.13162 -0.00003 -0.00080 0.00035 -0.00045 -3.13207 D37 0.00172 0.00001 -0.00060 0.00176 0.00116 0.00288 D38 -0.00457 0.00002 -0.00004 0.00219 0.00215 -0.00242 D39 3.13937 0.00003 0.00014 0.00225 0.00239 -3.14142 D40 3.12673 -0.00001 -0.00081 0.00139 0.00059 3.12732 D41 -0.01251 -0.00001 -0.00063 0.00145 0.00083 -0.01169 D42 3.12006 -0.00002 -0.00039 -0.00007 -0.00046 3.11960 D43 -0.00205 -0.00002 -0.00058 -0.00041 -0.00099 -0.00304 D44 -0.01023 0.00002 0.00045 0.00081 0.00126 -0.00897 D45 -3.13235 0.00002 0.00027 0.00047 0.00074 -3.13161 D46 -3.13675 0.00000 0.00009 -0.00006 0.00003 -3.13673 D47 -0.00869 0.00001 0.00013 -0.00015 -0.00002 -0.00871 D48 0.00228 -0.00001 -0.00011 -0.00013 -0.00023 0.00204 D49 3.13035 0.00000 -0.00006 -0.00022 -0.00029 3.13006 D50 0.06273 -0.00002 0.00005 0.00057 0.00063 0.06336 D51 -1.88114 -0.00002 0.00014 0.00031 0.00045 -1.88069 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.004980 0.001800 NO RMS Displacement 0.001215 0.001200 NO Predicted change in Energy=-4.187499D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710155 0.307665 0.053638 2 6 0 -1.459671 2.837933 0.114634 3 6 0 0.043322 1.238109 -0.873843 4 1 0 0.824253 0.833963 -1.500002 5 6 0 -0.366330 2.516506 -0.849750 6 1 0 0.036374 3.313176 -1.463100 7 1 0 -1.756382 3.901807 0.118231 8 1 0 -0.399344 -0.754785 -0.003071 9 6 0 -1.111306 2.317285 1.488544 10 6 0 -0.686855 0.895153 1.462631 11 8 0 -2.079034 0.279230 -0.405265 12 16 0 -2.906621 1.766886 -0.423603 13 6 0 -1.198638 3.071141 2.587127 14 6 0 -0.322223 0.174827 2.523691 15 1 0 -0.971627 2.706439 3.578723 16 1 0 -0.301988 0.567643 3.531659 17 1 0 -1.519083 4.102356 2.580495 18 1 0 -0.028211 -0.863974 2.468278 19 8 0 -3.902829 1.830294 0.636355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639650 0.000000 3 C 1.514488 2.407387 0.000000 4 H 2.246151 3.440822 1.079473 0.000000 5 C 2.411079 1.492899 1.342644 2.161311 0.000000 6 H 3.448318 2.225590 2.157122 2.601656 1.083075 7 H 3.743877 1.104480 3.364288 4.323196 2.188217 8 H 1.108431 3.747769 2.219419 2.502421 3.379245 9 C 2.501689 1.509988 2.842298 3.857207 2.462173 10 C 1.526743 2.487717 2.471818 3.326317 2.842292 11 O 1.444033 2.683443 2.375586 3.152024 2.852424 12 S 2.679840 1.878963 3.030591 3.993544 2.682650 13 C 3.780738 2.497147 4.108623 5.079535 3.579452 14 C 2.503857 3.766893 3.578747 4.235443 4.106763 15 H 4.271851 3.500770 4.797026 5.703052 4.473682 16 H 3.511526 4.262688 4.469587 5.163037 4.795721 17 H 4.630232 2.771780 4.751576 5.729230 3.950992 18 H 2.769164 4.614416 3.948878 4.399651 4.748818 19 O 3.584846 2.693798 4.266554 5.282234 3.896950 6 7 8 9 10 6 H 0.000000 7 H 2.461924 0.000000 8 H 4.343943 4.851816 0.000000 9 C 3.319815 2.191938 3.488469 0.000000 10 C 3.863909 3.462840 2.225587 1.484348 0.000000 11 O 3.846920 3.674400 2.013035 2.945620 2.409680 12 S 3.483215 2.484858 3.580797 2.680000 3.040584 13 C 4.241246 2.663931 4.688892 1.335219 2.502267 14 C 5.086484 4.661912 2.693446 2.506852 1.333295 15 H 5.177275 3.744295 5.013664 2.130680 2.799946 16 H 5.709645 4.988326 3.775262 2.809014 2.129850 17 H 4.403738 2.481788 5.614307 2.131928 3.496909 18 H 5.736591 5.587661 2.501445 3.500482 2.130649 19 O 4.703612 3.027681 4.400671 2.959051 3.449595 11 12 13 14 15 11 O 0.000000 12 S 1.702455 0.000000 13 C 4.186200 3.699024 0.000000 14 C 3.417026 4.230875 3.026675 0.000000 15 H 4.794774 4.543740 1.080650 2.818488 0.000000 16 H 4.329023 4.885324 2.821990 1.081995 2.241669 17 H 4.883093 4.050220 1.079876 4.106237 1.801319 18 H 3.710800 4.854857 4.107207 1.081028 3.856289 19 O 2.610938 1.456009 3.557789 4.373024 4.244656 16 17 18 19 16 H 0.000000 17 H 3.857490 0.000000 18 H 1.804233 5.186494 0.000000 19 O 4.789898 3.824158 5.062379 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 -0.459907 -1.403978 -0.528913 2 6 0 0.458897 0.400352 1.164588 3 6 0 -0.140337 -1.911514 0.861755 4 1 0 -0.294510 -2.956060 1.086290 5 6 0 0.349637 -0.987518 1.703687 6 1 0 0.658272 -1.174047 2.724962 7 1 0 0.848484 1.134765 1.891731 8 1 0 -0.820864 -2.179634 -1.233673 9 6 0 -0.851344 0.821970 0.543645 10 6 0 -1.375887 -0.188452 -0.408820 11 8 0 0.788981 -0.976910 -1.114679 12 16 0 1.629723 0.257859 -0.298068 13 6 0 -1.440928 1.985680 0.828215 14 6 0 -2.509708 -0.085520 -1.102744 15 1 0 -2.368058 2.309114 0.376966 16 1 0 -3.172337 0.767358 -1.037673 17 1 0 -1.033850 2.708739 1.519306 18 1 0 -2.855968 -0.838551 -1.796767 19 8 0 1.558608 1.516465 -1.026638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570523 1.1204696 0.9692929 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8324960467 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\EXO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000077 -0.000017 -0.000813 Ang= -0.09 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) = -0.323586622897E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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 0.000044868 0.000003551 0.000039157 2 6 0.000048312 -0.000025346 0.000029040 3 6 -0.000051185 -0.000021354 -0.000028712 4 1 -0.000013364 0.000007661 -0.000004767 5 6 -0.000013589 0.000007791 -0.000000547 6 1 0.000013260 -0.000007097 0.000025639 7 1 -0.000001904 0.000005647 0.000021856 8 1 -0.000025570 0.000006742 -0.000016681 9 6 -0.000016896 -0.000038180 -0.000097883 10 6 0.000010276 0.000024909 -0.000059986 11 8 -0.000000179 0.000100273 0.000023862 12 16 -0.000050978 -0.000120255 0.000011621 13 6 0.000002171 0.000066142 0.000057647 14 6 -0.000017817 -0.000024872 0.000009284 15 1 0.000002906 0.000004028 0.000025922 16 1 0.000003129 0.000006328 0.000020543 17 1 -0.000002954 0.000011942 0.000008295 18 1 0.000011641 -0.000013237 0.000005373 19 8 0.000057874 0.000005327 -0.000069664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120255 RMS 0.000036589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121804 RMS 0.000022753 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 11 12 13 14 15 16 17 18 19 20 21 22 DE= -4.28D-07 DEPred=-4.19D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 7.45D-03 DXMaxT set to 1.68D-01 ITU= 0 0 1 0 1 -1 1 0 -1 0 0 0 -1 0 -1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00273 0.00745 0.00887 0.01198 0.01404 Eigenvalues --- 0.01511 0.01768 0.01971 0.02263 0.04356 Eigenvalues --- 0.04414 0.04824 0.05005 0.06549 0.07778 Eigenvalues --- 0.08263 0.08650 0.10353 0.10455 0.12726 Eigenvalues --- 0.14063 0.14322 0.15857 0.15979 0.16034 Eigenvalues --- 0.16060 0.16140 0.17989 0.20814 0.23180 Eigenvalues --- 0.24149 0.24998 0.27263 0.27678 0.28058 Eigenvalues --- 0.29888 0.30925 0.31280 0.31540 0.31738 Eigenvalues --- 0.32160 0.33485 0.36639 0.37132 0.37166 Eigenvalues --- 0.37268 0.40502 0.45294 0.55680 0.65229 Eigenvalues --- 0.78714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.09714625D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07500 0.00898 -0.08570 -0.00216 0.00388 Iteration 1 RMS(Cart)= 0.00102806 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86197 -0.00003 0.00000 -0.00010 -0.00010 2.86187 R2 2.09463 -0.00001 0.00000 -0.00003 -0.00003 2.09460 R3 2.88513 -0.00001 -0.00001 -0.00003 -0.00005 2.88508 R4 2.72883 -0.00003 0.00005 0.00009 0.00013 2.72896 R5 2.82117 -0.00002 0.00001 0.00001 0.00003 2.82120 R6 2.08717 0.00001 0.00000 0.00003 0.00003 2.08720 R7 2.85346 -0.00003 -0.00001 -0.00009 -0.00011 2.85335 R8 3.55073 0.00005 0.00000 0.00004 0.00004 3.55077 R9 2.03991 -0.00001 0.00002 0.00002 0.00004 2.03995 R10 2.53723 -0.00002 -0.00001 -0.00014 -0.00015 2.53708 R11 2.04672 -0.00001 0.00000 -0.00004 -0.00004 2.04668 R12 2.80501 0.00001 0.00001 0.00006 0.00007 2.80508 R13 2.52320 0.00012 -0.00005 0.00027 0.00021 2.52341 R14 2.51956 0.00004 0.00000 0.00011 0.00012 2.51968 R15 3.21717 -0.00009 -0.00010 -0.00053 -0.00063 3.21655 R16 2.75146 -0.00009 0.00001 -0.00010 -0.00010 2.75136 R17 2.04213 0.00002 0.00000 0.00005 0.00006 2.04219 R18 2.04067 0.00001 0.00000 0.00003 0.00004 2.04071 R19 2.04467 0.00002 0.00001 0.00006 0.00007 2.04474 R20 2.04285 0.00002 0.00000 0.00005 0.00006 2.04290 A1 2.00208 0.00000 0.00003 0.00011 0.00014 2.00222 A2 1.89777 0.00002 0.00003 0.00035 0.00038 1.89815 A3 1.86408 -0.00003 -0.00005 -0.00034 -0.00039 1.86369 A4 1.99519 0.00001 -0.00002 0.00010 0.00008 1.99528 A5 1.80357 -0.00001 0.00001 -0.00015 -0.00015 1.80343 A6 1.89160 0.00001 -0.00001 -0.00016 -0.00017 1.89143 A7 1.98913 0.00000 0.00002 0.00005 0.00007 1.98920 A8 1.92257 0.00002 0.00000 -0.00013 -0.00013 1.92244 A9 1.82989 -0.00003 -0.00004 -0.00016 -0.00020 1.82969 A10 1.97267 -0.00002 -0.00002 -0.00017 -0.00020 1.97247 A11 1.92103 0.00001 -0.00002 -0.00001 -0.00003 1.92100 A12 1.81497 0.00002 0.00006 0.00047 0.00053 1.81550 A13 2.07732 0.00001 0.00000 0.00000 0.00001 2.07733 A14 2.00664 -0.00001 0.00000 0.00004 0.00004 2.00669 A15 2.19890 0.00000 0.00000 -0.00005 -0.00006 2.19884 A16 2.02644 0.00000 -0.00001 -0.00005 -0.00006 2.02638 A17 2.07117 0.00000 0.00000 -0.00002 -0.00002 2.07115 A18 2.18555 0.00000 0.00001 0.00007 0.00008 2.18563 A19 1.96107 -0.00002 -0.00002 -0.00012 -0.00014 1.96093 A20 2.13988 -0.00001 0.00002 0.00008 0.00009 2.13998 A21 2.18217 0.00003 0.00000 0.00005 0.00006 2.18223 A22 1.96104 0.00000 0.00001 0.00003 0.00003 1.96108 A23 2.13025 0.00000 0.00000 -0.00001 -0.00001 2.13024 A24 2.19189 0.00000 -0.00001 -0.00002 -0.00003 2.19186 A25 2.03424 0.00004 0.00002 0.00015 0.00017 2.03441 A26 1.69176 -0.00002 0.00000 -0.00004 -0.00004 1.69172 A27 1.86872 0.00000 0.00003 0.00009 0.00012 1.86884 A28 1.94208 0.00000 0.00000 -0.00007 -0.00007 1.94201 A29 2.15399 0.00001 0.00000 0.00007 0.00007 2.15406 A30 2.15737 0.00000 -0.00001 0.00000 -0.00001 2.15736 A31 1.97170 -0.00001 0.00001 -0.00008 -0.00007 1.97163 A32 2.15357 0.00000 0.00002 0.00010 0.00013 2.15370 A33 2.15645 0.00001 0.00000 0.00008 0.00009 2.15654 A34 1.97309 -0.00001 -0.00003 -0.00018 -0.00021 1.97288 D1 -0.02026 -0.00002 -0.00014 0.00054 0.00040 -0.01986 D2 3.09571 -0.00001 -0.00006 0.00020 0.00014 3.09585 D3 2.23816 0.00001 -0.00011 0.00107 0.00096 2.23912 D4 -0.92905 0.00002 -0.00003 0.00074 0.00071 -0.92835 D5 -2.00719 0.00001 -0.00013 0.00088 0.00075 -2.00644 D6 1.10878 0.00002 -0.00005 0.00055 0.00049 1.10927 D7 0.88029 -0.00001 -0.00013 -0.00068 -0.00081 0.87947 D8 -2.26379 -0.00001 -0.00011 -0.00126 -0.00137 -2.26516 D9 -3.14067 0.00002 -0.00008 -0.00014 -0.00022 -3.14089 D10 -0.00156 0.00001 -0.00006 -0.00072 -0.00078 -0.00234 D11 -1.13986 0.00001 -0.00008 -0.00038 -0.00046 -1.14032 D12 1.99925 0.00001 -0.00006 -0.00096 -0.00102 1.99823 D13 -1.04359 0.00000 -0.00008 0.00015 0.00007 -1.04352 D14 3.12150 0.00001 -0.00009 0.00025 0.00016 3.12166 D15 0.99833 0.00000 -0.00007 0.00030 0.00023 0.99855 D16 3.12325 0.00000 -0.00005 0.00041 0.00035 3.12360 D17 -0.01216 0.00000 -0.00010 0.00120 0.00110 -0.01106 D18 0.88479 0.00002 -0.00004 0.00071 0.00068 0.88547 D19 -2.25062 0.00002 -0.00008 0.00150 0.00142 -2.24920 D20 -1.05825 0.00000 -0.00009 0.00031 0.00022 -1.05803 D21 2.08953 0.00000 -0.00013 0.00110 0.00097 2.09049 D22 -0.87265 0.00000 -0.00013 -0.00062 -0.00075 -0.87340 D23 2.28047 0.00000 -0.00031 -0.00144 -0.00176 2.27872 D24 -3.12010 0.00000 -0.00013 -0.00044 -0.00058 -3.12068 D25 0.03302 0.00000 -0.00032 -0.00127 -0.00158 0.03144 D26 1.08008 -0.00001 -0.00014 -0.00063 -0.00077 1.07931 D27 -2.04999 -0.00002 -0.00032 -0.00145 -0.00177 -2.05176 D28 0.93719 0.00002 -0.00001 0.00033 0.00031 0.93751 D29 2.94105 0.00002 -0.00001 0.00026 0.00025 2.94130 D30 3.08348 0.00001 -0.00003 0.00029 0.00026 3.08374 D31 -1.19584 0.00001 -0.00002 0.00022 0.00020 -1.19564 D32 -1.08186 0.00001 -0.00003 0.00034 0.00032 -1.08155 D33 0.92200 0.00000 -0.00002 0.00028 0.00026 0.92225 D34 0.03721 -0.00002 0.00010 -0.00077 -0.00066 0.03655 D35 -3.11102 -0.00002 0.00015 -0.00161 -0.00146 -3.11249 D36 -3.13207 -0.00001 0.00019 -0.00113 -0.00094 -3.13301 D37 0.00288 -0.00001 0.00023 -0.00197 -0.00174 0.00114 D38 -0.00242 0.00000 0.00019 0.00070 0.00089 -0.00152 D39 -3.14142 0.00001 0.00017 0.00130 0.00148 -3.13994 D40 3.12732 0.00000 0.00038 0.00155 0.00193 3.12925 D41 -0.01169 0.00001 0.00037 0.00215 0.00251 -0.00917 D42 3.11960 0.00000 0.00012 0.00053 0.00066 3.12026 D43 -0.00304 0.00000 0.00015 0.00066 0.00081 -0.00223 D44 -0.00897 0.00000 -0.00009 -0.00040 -0.00048 -0.00946 D45 -3.13161 0.00000 -0.00006 -0.00026 -0.00032 -3.13194 D46 -3.13673 0.00000 -0.00008 0.00033 0.00025 -3.13647 D47 -0.00871 0.00001 -0.00008 0.00054 0.00046 -0.00825 D48 0.00204 -0.00001 -0.00006 -0.00033 -0.00039 0.00166 D49 3.13006 0.00000 -0.00006 -0.00011 -0.00018 3.12988 D50 0.06336 -0.00002 0.00008 -0.00039 -0.00031 0.06305 D51 -1.88069 0.00000 0.00005 -0.00046 -0.00041 -1.88109 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004488 0.001800 NO RMS Displacement 0.001028 0.001200 YES Predicted change in Energy=-2.085729D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709581 0.307816 0.053683 2 6 0 -1.460263 2.837590 0.114754 3 6 0 0.043197 1.238530 -0.874006 4 1 0 0.823779 0.834613 -1.500784 5 6 0 -0.366692 2.516763 -0.849590 6 1 0 0.036364 3.313885 -1.462083 7 1 0 -1.757536 3.901324 0.118478 8 1 0 -0.398551 -0.754552 -0.003100 9 6 0 -1.111387 2.317332 1.488620 10 6 0 -0.686922 0.895166 1.462717 11 8 0 -2.078461 0.278938 -0.405412 12 16 0 -2.906554 1.765928 -0.424102 13 6 0 -1.197227 3.071776 2.587052 14 6 0 -0.323357 0.174518 2.524003 15 1 0 -0.969252 2.707497 3.578616 16 1 0 -0.303762 0.567058 3.532130 17 1 0 -1.517447 4.103080 2.580327 18 1 0 -0.029430 -0.864345 2.468724 19 8 0 -3.903268 1.828734 0.635344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639509 0.000000 3 C 1.514434 2.407287 0.000000 4 H 2.246125 3.440745 1.079494 0.000000 5 C 2.411000 1.492913 1.342566 2.161227 0.000000 6 H 3.448251 2.225571 2.157077 2.601597 1.083054 7 H 3.743756 1.104498 3.364244 4.323183 2.188290 8 H 1.108417 3.747613 2.219458 2.502517 3.379210 9 C 2.501729 1.509930 2.842337 3.857442 2.462025 10 C 1.526719 2.487584 2.472094 3.326894 2.842339 11 O 1.444103 2.683177 2.375253 3.151446 2.852245 12 S 2.679749 1.878985 3.030113 3.992740 2.682478 13 C 3.780904 2.497256 4.108329 5.079347 3.578874 14 C 2.503880 3.766827 3.579518 4.236809 4.107203 15 H 4.272125 3.500908 4.796746 5.702891 4.473083 16 H 3.511622 4.262777 4.470491 5.164606 4.796330 17 H 4.630400 2.771964 4.751176 5.728846 3.950313 18 H 2.769294 4.614410 3.949836 4.401297 4.749405 19 O 3.584851 2.693897 4.266271 5.281695 3.896895 6 7 8 9 10 6 H 0.000000 7 H 2.461978 0.000000 8 H 4.343957 4.851680 0.000000 9 C 3.319201 2.191763 3.488529 0.000000 10 C 3.863652 3.462684 2.225611 1.484385 0.000000 11 O 3.847069 3.674117 2.012971 2.945783 2.409569 12 S 3.483438 2.484865 3.580521 2.680517 3.040572 13 C 4.239795 2.663823 4.689089 1.335331 2.502434 14 C 5.086640 4.661813 2.693524 2.506923 1.333356 15 H 5.175676 3.744218 5.013998 2.130849 2.800230 16 H 5.709896 4.988367 3.775380 2.809208 2.130008 17 H 4.402072 2.481743 5.614500 2.132043 3.497076 18 H 5.737001 5.587630 2.501643 3.500615 2.130780 19 O 4.703784 3.027697 4.400456 2.959967 3.449779 11 12 13 14 15 11 O 0.000000 12 S 1.702124 0.000000 13 C 4.187047 3.700553 0.000000 14 C 3.416543 4.230462 3.026835 0.000000 15 H 4.795907 4.545486 1.080681 2.818754 0.000000 16 H 4.328604 4.885037 2.822244 1.082032 2.241990 17 H 4.883998 4.051974 1.079895 4.106412 1.801319 18 H 3.710294 4.854340 4.107408 1.081058 3.856577 19 O 2.610549 1.455957 3.560474 4.372554 4.247767 16 17 18 19 16 H 0.000000 17 H 3.857773 0.000000 18 H 1.804164 5.186710 0.000000 19 O 4.789534 3.827238 5.061678 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 -0.458139 -1.404770 -0.528065 2 6 0 0.457960 0.401852 1.164237 3 6 0 -0.137878 -1.910978 0.862869 4 1 0 -0.289988 -2.955747 1.087879 5 6 0 0.350293 -0.985753 1.704374 6 1 0 0.657915 -1.170883 2.726187 7 1 0 0.846430 1.137376 1.890881 8 1 0 -0.817748 -2.181301 -1.232530 9 6 0 -0.852804 0.821329 0.543088 10 6 0 -1.375493 -0.190180 -0.409301 11 8 0 0.790499 -0.976533 -1.113682 12 16 0 1.629593 0.259384 -0.297804 13 6 0 -1.444945 1.983729 0.828224 14 6 0 -2.508610 -0.088525 -1.104677 15 1 0 -2.372856 2.305396 0.377243 16 1 0 -3.172190 0.763754 -1.040827 17 1 0 -1.039286 2.707465 1.519470 18 1 0 -2.853528 -0.842185 -1.798734 19 8 0 1.557684 1.517252 -1.027469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570549 1.1201531 0.9693674 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8290364995 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\EXO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000245 0.000198 -0.000619 Ang= 0.08 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) = -0.323587986487E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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 -0.000012401 -0.000013281 0.000014923 2 6 0.000024278 0.000033133 0.000028221 3 6 0.000031120 -0.000101337 -0.000038852 4 1 0.000000704 0.000008703 0.000016046 5 6 -0.000011487 0.000109939 0.000043029 6 1 -0.000012828 -0.000007735 -0.000015644 7 1 -0.000003150 0.000002653 0.000007377 8 1 -0.000007390 0.000006355 -0.000010441 9 6 0.000040921 0.000002279 0.000024098 10 6 -0.000001759 -0.000005770 0.000030875 11 8 0.000019498 -0.000019953 0.000018173 12 16 -0.000063981 -0.000036182 0.000009731 13 6 -0.000018831 -0.000022887 -0.000046767 14 6 -0.000009702 0.000010819 -0.000033878 15 1 -0.000000426 0.000001330 -0.000002516 16 1 -0.000008888 0.000012727 -0.000006134 17 1 0.000003847 -0.000003715 0.000000290 18 1 0.000002661 0.000002938 -0.000008801 19 8 0.000027812 0.000019984 -0.000029730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109939 RMS 0.000028922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090695 RMS 0.000015320 Search for a local minimum. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.36D-07 DEPred=-2.09D-07 R= 6.54D-01 Trust test= 6.54D-01 RLast= 6.75D-03 DXMaxT set to 1.68D-01 ITU= 0 0 0 1 0 1 -1 1 0 -1 0 0 0 -1 0 -1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00300 0.00810 0.00886 0.01228 0.01396 Eigenvalues --- 0.01476 0.01803 0.01969 0.02221 0.04333 Eigenvalues --- 0.04411 0.04633 0.05024 0.06538 0.07779 Eigenvalues --- 0.08244 0.08632 0.10385 0.10557 0.12712 Eigenvalues --- 0.13914 0.14769 0.15910 0.15969 0.16058 Eigenvalues --- 0.16075 0.16142 0.17933 0.20815 0.23691 Eigenvalues --- 0.24224 0.24964 0.27213 0.27748 0.28188 Eigenvalues --- 0.29964 0.30866 0.31284 0.31532 0.31865 Eigenvalues --- 0.32092 0.33709 0.35255 0.37126 0.37162 Eigenvalues --- 0.37261 0.38497 0.49226 0.55924 0.66461 Eigenvalues --- 0.79001 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.50295748D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.75410 0.29736 -0.08444 -0.00112 0.03410 Iteration 1 RMS(Cart)= 0.00030977 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86187 0.00001 0.00003 0.00001 0.00004 2.86191 R2 2.09460 -0.00001 0.00001 -0.00002 -0.00001 2.09459 R3 2.88508 -0.00001 0.00001 0.00001 0.00001 2.88509 R4 2.72896 -0.00001 -0.00004 -0.00006 -0.00011 2.72885 R5 2.82120 -0.00001 -0.00001 -0.00002 -0.00003 2.82117 R6 2.08720 0.00000 0.00000 0.00001 0.00001 2.08721 R7 2.85335 -0.00002 0.00004 -0.00010 -0.00007 2.85329 R8 3.55077 0.00004 -0.00003 0.00009 0.00007 3.55083 R9 2.03995 -0.00001 -0.00001 -0.00002 -0.00003 2.03992 R10 2.53708 0.00009 -0.00001 0.00026 0.00025 2.53733 R11 2.04668 0.00000 0.00000 -0.00002 -0.00001 2.04666 R12 2.80508 -0.00001 -0.00001 -0.00004 -0.00004 2.80504 R13 2.52341 -0.00005 -0.00002 -0.00011 -0.00012 2.52329 R14 2.51968 -0.00006 -0.00003 -0.00005 -0.00008 2.51960 R15 3.21655 0.00002 0.00017 -0.00002 0.00016 3.21671 R16 2.75136 -0.00004 0.00002 -0.00013 -0.00012 2.75124 R17 2.04219 0.00000 -0.00001 0.00002 0.00001 2.04220 R18 2.04071 0.00000 -0.00001 0.00000 0.00000 2.04070 R19 2.04474 0.00000 -0.00002 0.00003 0.00002 2.04476 R20 2.04290 0.00000 -0.00001 0.00003 0.00001 2.04291 A1 2.00222 0.00000 -0.00003 0.00001 -0.00003 2.00220 A2 1.89815 -0.00001 -0.00008 0.00011 0.00003 1.89818 A3 1.86369 0.00002 0.00009 -0.00001 0.00008 1.86377 A4 1.99528 0.00001 -0.00002 0.00011 0.00009 1.99537 A5 1.80343 -0.00001 0.00003 -0.00012 -0.00009 1.80334 A6 1.89143 -0.00001 0.00004 -0.00013 -0.00009 1.89134 A7 1.98920 0.00000 -0.00001 0.00004 0.00003 1.98923 A8 1.92244 0.00000 0.00002 -0.00003 -0.00001 1.92243 A9 1.82969 0.00001 0.00003 -0.00010 -0.00006 1.82963 A10 1.97247 0.00001 0.00004 -0.00008 -0.00004 1.97243 A11 1.92100 0.00000 0.00000 0.00001 0.00001 1.92101 A12 1.81550 -0.00001 -0.00009 0.00017 0.00008 1.81558 A13 2.07733 0.00001 0.00000 0.00002 0.00002 2.07735 A14 2.00669 -0.00001 0.00000 -0.00002 -0.00001 2.00667 A15 2.19884 0.00001 0.00000 0.00001 0.00001 2.19885 A16 2.02638 0.00000 0.00002 -0.00005 -0.00003 2.02635 A17 2.07115 0.00001 0.00001 0.00002 0.00003 2.07118 A18 2.18563 0.00000 -0.00002 0.00003 0.00001 2.18564 A19 1.96093 0.00001 0.00002 0.00003 0.00005 1.96098 A20 2.13998 -0.00002 -0.00002 -0.00007 -0.00009 2.13989 A21 2.18223 0.00001 -0.00001 0.00004 0.00003 2.18226 A22 1.96108 0.00001 -0.00001 0.00002 0.00002 1.96110 A23 2.13024 -0.00001 0.00000 -0.00002 -0.00002 2.13022 A24 2.19186 -0.00001 0.00000 -0.00001 0.00000 2.19186 A25 2.03441 0.00001 -0.00005 0.00005 -0.00001 2.03440 A26 1.69172 0.00000 0.00001 0.00000 0.00001 1.69174 A27 1.86884 -0.00002 -0.00001 -0.00003 -0.00004 1.86879 A28 1.94201 0.00001 0.00000 0.00002 0.00002 1.94203 A29 2.15406 0.00000 -0.00002 0.00005 0.00003 2.15409 A30 2.15736 0.00000 0.00001 0.00000 0.00001 2.15737 A31 1.97163 0.00000 0.00001 -0.00005 -0.00004 1.97159 A32 2.15370 -0.00002 -0.00004 -0.00002 -0.00005 2.15364 A33 2.15654 0.00000 -0.00002 0.00003 0.00002 2.15655 A34 1.97288 0.00002 0.00005 -0.00002 0.00004 1.97292 D1 -0.01986 0.00000 -0.00018 -0.00022 -0.00041 -0.02027 D2 3.09585 0.00000 0.00006 0.00009 0.00015 3.09600 D3 2.23912 0.00000 -0.00031 0.00003 -0.00028 2.23885 D4 -0.92835 0.00001 -0.00007 0.00035 0.00028 -0.92807 D5 -2.00644 0.00000 -0.00026 -0.00008 -0.00033 -2.00677 D6 1.10927 0.00000 -0.00001 0.00024 0.00022 1.10950 D7 0.87947 0.00001 0.00022 -0.00016 0.00005 0.87953 D8 -2.26516 0.00000 0.00026 -0.00018 0.00008 -2.26508 D9 -3.14089 0.00000 0.00008 0.00003 0.00012 -3.14077 D10 -0.00234 0.00000 0.00013 0.00002 0.00014 -0.00220 D11 -1.14032 0.00000 0.00013 -0.00014 0.00000 -1.14032 D12 1.99823 -0.00001 0.00018 -0.00015 0.00003 1.99826 D13 -1.04352 0.00000 0.00008 0.00031 0.00040 -1.04312 D14 3.12166 0.00000 0.00007 0.00037 0.00043 3.12209 D15 0.99855 0.00000 0.00006 0.00036 0.00042 0.99897 D16 3.12360 0.00000 0.00000 0.00018 0.00018 3.12379 D17 -0.01106 -0.00001 -0.00050 -0.00005 -0.00055 -0.01161 D18 0.88547 0.00000 -0.00005 0.00028 0.00023 0.88569 D19 -2.24920 -0.00001 -0.00056 0.00004 -0.00051 -2.24971 D20 -1.05803 0.00001 0.00002 0.00015 0.00017 -1.05786 D21 2.09049 0.00000 -0.00048 -0.00009 -0.00057 2.08993 D22 -0.87340 -0.00001 0.00021 -0.00016 0.00004 -0.87335 D23 2.27872 0.00000 0.00056 0.00006 0.00062 2.27933 D24 -3.12068 -0.00001 0.00018 -0.00013 0.00004 -3.12063 D25 0.03144 0.00000 0.00053 0.00009 0.00062 0.03205 D26 1.07931 -0.00001 0.00021 -0.00020 0.00000 1.07931 D27 -2.05176 0.00000 0.00056 0.00002 0.00058 -2.05119 D28 0.93751 0.00001 0.00001 0.00036 0.00037 0.93787 D29 2.94130 0.00001 0.00001 0.00037 0.00038 2.94169 D30 3.08374 0.00001 0.00001 0.00035 0.00037 3.08411 D31 -1.19564 0.00001 0.00002 0.00037 0.00039 -1.19526 D32 -1.08155 0.00001 0.00001 0.00036 0.00037 -1.08117 D33 0.92225 0.00002 0.00001 0.00038 0.00039 0.92264 D34 0.03655 0.00000 0.00000 -0.00037 -0.00037 0.03618 D35 -3.11249 0.00001 0.00054 -0.00012 0.00042 -3.11206 D36 -3.13301 0.00000 0.00026 -0.00003 0.00023 -3.13278 D37 0.00114 0.00001 0.00080 0.00022 0.00102 0.00216 D38 -0.00152 0.00000 -0.00028 0.00012 -0.00016 -0.00168 D39 -3.13994 0.00000 -0.00033 0.00014 -0.00019 -3.14013 D40 3.12925 -0.00001 -0.00064 -0.00011 -0.00075 3.12850 D41 -0.00917 -0.00001 -0.00069 -0.00009 -0.00078 -0.00995 D42 3.12026 0.00000 -0.00021 -0.00002 -0.00024 3.12002 D43 -0.00223 -0.00001 -0.00027 -0.00014 -0.00042 -0.00264 D44 -0.00946 0.00000 0.00018 0.00023 0.00041 -0.00904 D45 -3.13194 0.00000 0.00012 0.00011 0.00023 -3.13170 D46 -3.13647 0.00001 0.00004 0.00002 0.00006 -3.13641 D47 -0.00825 0.00001 0.00001 0.00004 0.00005 -0.00820 D48 0.00166 0.00000 0.00009 0.00001 0.00009 0.00175 D49 3.12988 0.00000 0.00006 0.00002 0.00008 3.12996 D50 0.06305 -0.00001 -0.00007 -0.00048 -0.00054 0.06251 D51 -1.88109 0.00001 -0.00006 -0.00045 -0.00051 -1.88160 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001194 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-6.782520D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,8) 1.1084 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5267 -DE/DX = 0.0 ! ! R4 R(1,11) 1.4441 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4929 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1045 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5099 -DE/DX = 0.0 ! ! R8 R(2,12) 1.879 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0795 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3426 -DE/DX = 0.0001 ! ! R11 R(5,6) 1.0831 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4844 -DE/DX = 0.0 ! ! R13 R(9,13) 1.3353 -DE/DX = -0.0001 ! ! R14 R(10,14) 1.3334 -DE/DX = -0.0001 ! ! R15 R(11,12) 1.7021 -DE/DX = 0.0 ! ! R16 R(12,19) 1.456 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0807 -DE/DX = 0.0 ! ! R18 R(13,17) 1.0799 -DE/DX = 0.0 ! ! R19 R(14,16) 1.082 -DE/DX = 0.0 ! ! R20 R(14,18) 1.0811 -DE/DX = 0.0 ! ! A1 A(3,1,8) 114.719 -DE/DX = 0.0 ! ! A2 A(3,1,10) 108.756 -DE/DX = 0.0 ! ! A3 A(3,1,11) 106.7816 -DE/DX = 0.0 ! ! A4 A(8,1,10) 114.3209 -DE/DX = 0.0 ! ! A5 A(8,1,11) 103.3287 -DE/DX = 0.0 ! ! A6 A(10,1,11) 108.3709 -DE/DX = 0.0 ! ! A7 A(5,2,7) 113.9726 -DE/DX = 0.0 ! ! A8 A(5,2,9) 110.1479 -DE/DX = 0.0 ! ! A9 A(5,2,12) 104.8337 -DE/DX = 0.0 ! ! A10 A(7,2,9) 113.0143 -DE/DX = 0.0 ! ! A11 A(7,2,12) 110.0653 -DE/DX = 0.0 ! ! A12 A(9,2,12) 104.0205 -DE/DX = 0.0 ! ! A13 A(1,3,4) 119.0221 -DE/DX = 0.0 ! ! A14 A(1,3,5) 114.9746 -DE/DX = 0.0 ! ! A15 A(4,3,5) 125.9845 -DE/DX = 0.0 ! ! A16 A(2,5,3) 116.103 -DE/DX = 0.0 ! ! A17 A(2,5,6) 118.6681 -DE/DX = 0.0 ! ! A18 A(3,5,6) 125.2276 -DE/DX = 0.0 ! ! A19 A(2,9,10) 112.3528 -DE/DX = 0.0 ! ! A20 A(2,9,13) 122.6117 -DE/DX = 0.0 ! ! A21 A(10,9,13) 125.0325 -DE/DX = 0.0 ! ! A22 A(1,10,9) 112.3615 -DE/DX = 0.0 ! ! A23 A(1,10,14) 122.0537 -DE/DX = 0.0 ! ! A24 A(9,10,14) 125.5845 -DE/DX = 0.0 ! ! A25 A(1,11,12) 116.5632 -DE/DX = 0.0 ! ! A26 A(2,12,11) 96.9286 -DE/DX = 0.0 ! ! A27 A(2,12,19) 107.0766 -DE/DX = 0.0 ! ! A28 A(11,12,19) 111.2689 -DE/DX = 0.0 ! ! A29 A(9,13,15) 123.4185 -DE/DX = 0.0 ! ! A30 A(9,13,17) 123.6077 -DE/DX = 0.0 ! ! A31 A(15,13,17) 112.9659 -DE/DX = 0.0 ! ! A32 A(10,14,16) 123.3978 -DE/DX = 0.0 ! ! A33 A(10,14,18) 123.5605 -DE/DX = 0.0 ! ! A34 A(16,14,18) 113.0378 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -1.1379 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 177.3793 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 128.2923 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -53.1904 -DE/DX = 0.0 ! ! D5 D(11,1,3,4) -114.9607 -DE/DX = 0.0 ! ! D6 D(11,1,3,5) 63.5566 -DE/DX = 0.0 ! ! D7 D(3,1,10,9) 50.3901 -DE/DX = 0.0 ! ! D8 D(3,1,10,14) -129.7844 -DE/DX = 0.0 ! ! D9 D(8,1,10,9) -179.9597 -DE/DX = 0.0 ! ! D10 D(8,1,10,14) -0.1341 -DE/DX = 0.0 ! ! D11 D(11,1,10,9) -65.3354 -DE/DX = 0.0 ! ! D12 D(11,1,10,14) 114.4902 -DE/DX = 0.0 ! ! D13 D(3,1,11,12) -59.7893 -DE/DX = 0.0 ! ! D14 D(8,1,11,12) 178.8579 -DE/DX = 0.0 ! ! D15 D(10,1,11,12) 57.2129 -DE/DX = 0.0 ! ! D16 D(7,2,5,3) 178.9694 -DE/DX = 0.0 ! ! D17 D(7,2,5,6) -0.6337 -DE/DX = 0.0 ! ! D18 D(9,2,5,3) 50.7334 -DE/DX = 0.0 ! ! D19 D(9,2,5,6) -128.8696 -DE/DX = 0.0 ! ! D20 D(12,2,5,3) -60.6204 -DE/DX = 0.0 ! ! D21 D(12,2,5,6) 119.7765 -DE/DX = 0.0 ! ! D22 D(5,2,9,10) -50.0419 -DE/DX = 0.0 ! ! D23 D(5,2,9,13) 130.5609 -DE/DX = 0.0 ! ! D24 D(7,2,9,10) -178.8015 -DE/DX = 0.0 ! ! D25 D(7,2,9,13) 1.8012 -DE/DX = 0.0 ! ! D26 D(12,2,9,10) 61.8399 -DE/DX = 0.0 ! ! D27 D(12,2,9,13) -117.5574 -DE/DX = 0.0 ! ! D28 D(5,2,12,11) 53.7151 -DE/DX = 0.0 ! ! D29 D(5,2,12,19) 168.5243 -DE/DX = 0.0 ! ! D30 D(7,2,12,11) 176.6854 -DE/DX = 0.0 ! ! D31 D(7,2,12,19) -68.5054 -DE/DX = 0.0 ! ! D32 D(9,2,12,11) -61.968 -DE/DX = 0.0 ! ! D33 D(9,2,12,19) 52.8412 -DE/DX = 0.0 ! ! D34 D(1,3,5,2) 2.0941 -DE/DX = 0.0 ! ! D35 D(1,3,5,6) -178.3323 -DE/DX = 0.0 ! ! D36 D(4,3,5,2) -179.5082 -DE/DX = 0.0 ! ! D37 D(4,3,5,6) 0.0654 -DE/DX = 0.0 ! ! D38 D(2,9,10,1) -0.0873 -DE/DX = 0.0 ! ! D39 D(2,9,10,14) -179.9055 -DE/DX = 0.0 ! ! D40 D(13,9,10,1) 179.2927 -DE/DX = 0.0 ! ! D41 D(13,9,10,14) -0.5255 -DE/DX = 0.0 ! ! D42 D(2,9,13,15) 178.7775 -DE/DX = 0.0 ! ! D43 D(2,9,13,17) -0.1276 -DE/DX = 0.0 ! ! D44 D(10,9,13,15) -0.5417 -DE/DX = 0.0 ! ! D45 D(10,9,13,17) -179.4468 -DE/DX = 0.0 ! ! D46 D(1,10,14,16) -179.7067 -DE/DX = 0.0 ! ! D47 D(1,10,14,18) -0.4726 -DE/DX = 0.0 ! ! D48 D(9,10,14,16) 0.095 -DE/DX = 0.0 ! ! D49 D(9,10,14,18) 179.3291 -DE/DX = 0.0 ! ! D50 D(1,11,12,2) 3.6125 -DE/DX = 0.0 ! ! D51 D(1,11,12,19) -107.7787 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709581 0.307816 0.053683 2 6 0 -1.460263 2.837590 0.114754 3 6 0 0.043197 1.238530 -0.874006 4 1 0 0.823779 0.834613 -1.500784 5 6 0 -0.366692 2.516763 -0.849590 6 1 0 0.036364 3.313885 -1.462083 7 1 0 -1.757536 3.901324 0.118478 8 1 0 -0.398551 -0.754552 -0.003100 9 6 0 -1.111387 2.317332 1.488620 10 6 0 -0.686922 0.895166 1.462717 11 8 0 -2.078461 0.278938 -0.405412 12 16 0 -2.906554 1.765928 -0.424102 13 6 0 -1.197227 3.071776 2.587052 14 6 0 -0.323357 0.174518 2.524003 15 1 0 -0.969252 2.707497 3.578616 16 1 0 -0.303762 0.567058 3.532130 17 1 0 -1.517447 4.103080 2.580327 18 1 0 -0.029430 -0.864345 2.468724 19 8 0 -3.903268 1.828734 0.635344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639509 0.000000 3 C 1.514434 2.407287 0.000000 4 H 2.246125 3.440745 1.079494 0.000000 5 C 2.411000 1.492913 1.342566 2.161227 0.000000 6 H 3.448251 2.225571 2.157077 2.601597 1.083054 7 H 3.743756 1.104498 3.364244 4.323183 2.188290 8 H 1.108417 3.747613 2.219458 2.502517 3.379210 9 C 2.501729 1.509930 2.842337 3.857442 2.462025 10 C 1.526719 2.487584 2.472094 3.326894 2.842339 11 O 1.444103 2.683177 2.375253 3.151446 2.852245 12 S 2.679749 1.878985 3.030113 3.992740 2.682478 13 C 3.780904 2.497256 4.108329 5.079347 3.578874 14 C 2.503880 3.766827 3.579518 4.236809 4.107203 15 H 4.272125 3.500908 4.796746 5.702891 4.473083 16 H 3.511622 4.262777 4.470491 5.164606 4.796330 17 H 4.630400 2.771964 4.751176 5.728846 3.950313 18 H 2.769294 4.614410 3.949836 4.401297 4.749405 19 O 3.584851 2.693897 4.266271 5.281695 3.896895 6 7 8 9 10 6 H 0.000000 7 H 2.461978 0.000000 8 H 4.343957 4.851680 0.000000 9 C 3.319201 2.191763 3.488529 0.000000 10 C 3.863652 3.462684 2.225611 1.484385 0.000000 11 O 3.847069 3.674117 2.012971 2.945783 2.409569 12 S 3.483438 2.484865 3.580521 2.680517 3.040572 13 C 4.239795 2.663823 4.689089 1.335331 2.502434 14 C 5.086640 4.661813 2.693524 2.506923 1.333356 15 H 5.175676 3.744218 5.013998 2.130849 2.800230 16 H 5.709896 4.988367 3.775380 2.809208 2.130008 17 H 4.402072 2.481743 5.614500 2.132043 3.497076 18 H 5.737001 5.587630 2.501643 3.500615 2.130780 19 O 4.703784 3.027697 4.400456 2.959967 3.449779 11 12 13 14 15 11 O 0.000000 12 S 1.702124 0.000000 13 C 4.187047 3.700553 0.000000 14 C 3.416543 4.230462 3.026835 0.000000 15 H 4.795907 4.545486 1.080681 2.818754 0.000000 16 H 4.328604 4.885037 2.822244 1.082032 2.241990 17 H 4.883998 4.051974 1.079895 4.106412 1.801319 18 H 3.710294 4.854340 4.107408 1.081058 3.856577 19 O 2.610549 1.455957 3.560474 4.372554 4.247767 16 17 18 19 16 H 0.000000 17 H 3.857773 0.000000 18 H 1.804164 5.186710 0.000000 19 O 4.789534 3.827238 5.061678 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 -0.458139 -1.404770 -0.528065 2 6 0 0.457960 0.401852 1.164237 3 6 0 -0.137878 -1.910978 0.862869 4 1 0 -0.289988 -2.955747 1.087879 5 6 0 0.350293 -0.985753 1.704374 6 1 0 0.657915 -1.170883 2.726187 7 1 0 0.846430 1.137376 1.890881 8 1 0 -0.817748 -2.181301 -1.232530 9 6 0 -0.852804 0.821329 0.543088 10 6 0 -1.375493 -0.190180 -0.409301 11 8 0 0.790499 -0.976533 -1.113682 12 16 0 1.629593 0.259384 -0.297804 13 6 0 -1.444945 1.983729 0.828224 14 6 0 -2.508610 -0.088525 -1.104677 15 1 0 -2.372856 2.305396 0.377243 16 1 0 -3.172190 0.763754 -1.040827 17 1 0 -1.039286 2.707465 1.519470 18 1 0 -2.853528 -0.842185 -1.798734 19 8 0 1.557684 1.517252 -1.027469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570549 1.1201531 0.9693674 ********************************************************************** 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 -- -1.17310 -1.11263 -1.03891 -1.01203 -0.98346 Alpha occ. eigenvalues -- -0.90311 -0.86574 -0.79887 -0.78178 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63743 -0.61305 -0.59768 -0.55692 Alpha occ. eigenvalues -- -0.54778 -0.52785 -0.51911 -0.50480 -0.49429 Alpha occ. eigenvalues -- -0.47266 -0.46707 -0.45290 -0.43331 -0.40920 Alpha occ. eigenvalues -- -0.39722 -0.38791 -0.36009 -0.32187 Alpha virt. eigenvalues -- -0.00883 -0.00172 0.01790 0.03445 0.04163 Alpha virt. eigenvalues -- 0.06333 0.11374 0.11654 0.12696 0.13546 Alpha virt. eigenvalues -- 0.13603 0.14833 0.18334 0.18880 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20383 0.20427 0.20694 0.20980 Alpha virt. eigenvalues -- 0.21183 0.21348 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23515 0.26765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.843450 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414712 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.250110 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.835798 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.095686 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850321 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 0.821077 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851079 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.912217 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.047182 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572387 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822518 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.360156 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.311716 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837223 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839300 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839192 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843089 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 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 S 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.652788 Mulliken charges: 1 1 C 0.156550 2 C -0.414712 3 C -0.250110 4 H 0.164202 5 C -0.095686 6 H 0.149679 7 H 0.178923 8 H 0.148921 9 C 0.087783 10 C -0.047182 11 O -0.572387 12 S 1.177482 13 C -0.360156 14 C -0.311716 15 H 0.162777 16 H 0.160700 17 H 0.160808 18 H 0.156911 19 O -0.652788 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305470 2 C -0.235789 3 C -0.085907 5 C 0.053993 9 C 0.087783 10 C -0.047182 11 O -0.572387 12 S 1.177482 13 C -0.036571 14 C 0.005895 19 O -0.652788 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7543 Y= -1.5149 Z= 3.5041 Tot= 3.8914 N-N= 3.528290364995D+02 E-N=-6.337303020429D+02 KE=-3.453664469382D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C8H8O2S1|ZZY15|22-Feb-201 8|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,-0.7095811329,0.307815979,0.0536831108|C,- 1.4602626743,2.8375901865,0.1147541441|C,0.0431965662,1.2385299511,-0. 8740063821|H,0.8237794761,0.8346134218,-1.5007836355|C,-0.3666918829,2 .5167626159,-0.849590388|H,0.0363644446,3.3138851309,-1.4620832324|H,- 1.7575356153,3.9013243258,0.1184784786|H,-0.3985512011,-0.7545515522,- 0.0031002287|C,-1.1113871144,2.3173320705,1.4886195432|C,-0.6869220726 ,0.8951657409,1.4627173735|O,-2.0784605019,0.2789382607,-0.4054123861| S,-2.9065535127,1.7659275417,-0.4241020464|C,-1.1972269085,3.071776218 1,2.5870524088|C,-0.323356559,0.1745183811,2.524002545|H,-0.9692522294 ,2.707497465,3.5786164558|H,-0.303762082,0.5670583106,3.5321301754|H,- 1.5174469708,4.1030800103,2.5803271538|H,-0.0294295743,-0.8643449557,2 .4687238745|O,-3.9032682349,1.8287337979,0.6353443659||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.0323588|RMSD=3.501e-009|RMSF=2.892e-005|Dipo le=1.2124559,0.7619879,-0.5415002|PG=C01 [X(C8H8O2S1)]||@ ONE THORN OF EXPERIENCE IS WORTH A WHOLE WILDERNESS OF WARNING.... LOWELL - AMONG MY BOOKS 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 Thu Feb 22 11:19:54 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\PRODUCT_OP_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7095811329,0.307815979,0.0536831108 C,0,-1.4602626743,2.8375901865,0.1147541441 C,0,0.0431965662,1.2385299511,-0.8740063821 H,0,0.8237794761,0.8346134218,-1.5007836355 C,0,-0.3666918829,2.5167626159,-0.849590388 H,0,0.0363644446,3.3138851309,-1.4620832324 H,0,-1.7575356153,3.9013243258,0.1184784786 H,0,-0.3985512011,-0.7545515522,-0.0031002287 C,0,-1.1113871144,2.3173320705,1.4886195432 C,0,-0.6869220726,0.8951657409,1.4627173735 O,0,-2.0784605019,0.2789382607,-0.4054123861 S,0,-2.9065535127,1.7659275417,-0.4241020464 C,0,-1.1972269085,3.0717762181,2.5870524088 C,0,-0.323356559,0.1745183811,2.524002545 H,0,-0.9692522294,2.707497465,3.5786164558 H,0,-0.303762082,0.5670583106,3.5321301754 H,0,-1.5174469708,4.1030800103,2.5803271538 H,0,-0.0294295743,-0.8643449557,2.4687238745 O,0,-3.9032682349,1.8287337979,0.6353443659 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5144 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.1084 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5267 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.4441 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4929 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.1045 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5099 calculate D2E/DX2 analytically ! ! R8 R(2,12) 1.879 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0795 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.3426 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0831 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4844 calculate D2E/DX2 analytically ! ! R13 R(9,13) 1.3353 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.3334 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.7021 calculate D2E/DX2 analytically ! ! R16 R(12,19) 1.456 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(13,17) 1.0799 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.082 calculate D2E/DX2 analytically ! ! R20 R(14,18) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 114.719 calculate D2E/DX2 analytically ! ! A2 A(3,1,10) 108.756 calculate D2E/DX2 analytically ! ! A3 A(3,1,11) 106.7816 calculate D2E/DX2 analytically ! ! A4 A(8,1,10) 114.3209 calculate D2E/DX2 analytically ! ! A5 A(8,1,11) 103.3287 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 108.3709 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 113.9726 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 110.1479 calculate D2E/DX2 analytically ! ! A9 A(5,2,12) 104.8337 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 113.0143 calculate D2E/DX2 analytically ! ! A11 A(7,2,12) 110.0653 calculate D2E/DX2 analytically ! ! A12 A(9,2,12) 104.0205 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 119.0221 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 114.9746 calculate D2E/DX2 analytically ! ! A15 A(4,3,5) 125.9845 calculate D2E/DX2 analytically ! ! A16 A(2,5,3) 116.103 calculate D2E/DX2 analytically ! ! A17 A(2,5,6) 118.6681 calculate D2E/DX2 analytically ! ! A18 A(3,5,6) 125.2276 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 112.3528 calculate D2E/DX2 analytically ! ! A20 A(2,9,13) 122.6117 calculate D2E/DX2 analytically ! ! A21 A(10,9,13) 125.0325 calculate D2E/DX2 analytically ! ! A22 A(1,10,9) 112.3615 calculate D2E/DX2 analytically ! ! A23 A(1,10,14) 122.0537 calculate D2E/DX2 analytically ! ! A24 A(9,10,14) 125.5845 calculate D2E/DX2 analytically ! ! A25 A(1,11,12) 116.5632 calculate D2E/DX2 analytically ! ! A26 A(2,12,11) 96.9286 calculate D2E/DX2 analytically ! ! A27 A(2,12,19) 107.0766 calculate D2E/DX2 analytically ! ! A28 A(11,12,19) 111.2689 calculate D2E/DX2 analytically ! ! A29 A(9,13,15) 123.4185 calculate D2E/DX2 analytically ! ! A30 A(9,13,17) 123.6077 calculate D2E/DX2 analytically ! ! A31 A(15,13,17) 112.9659 calculate D2E/DX2 analytically ! ! A32 A(10,14,16) 123.3978 calculate D2E/DX2 analytically ! ! A33 A(10,14,18) 123.5605 calculate D2E/DX2 analytically ! ! A34 A(16,14,18) 113.0378 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -1.1379 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) 177.3793 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 128.2923 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -53.1904 calculate D2E/DX2 analytically ! ! D5 D(11,1,3,4) -114.9607 calculate D2E/DX2 analytically ! ! D6 D(11,1,3,5) 63.5566 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,9) 50.3901 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,14) -129.7844 calculate D2E/DX2 analytically ! ! D9 D(8,1,10,9) -179.9597 calculate D2E/DX2 analytically ! ! D10 D(8,1,10,14) -0.1341 calculate D2E/DX2 analytically ! ! D11 D(11,1,10,9) -65.3354 calculate D2E/DX2 analytically ! ! D12 D(11,1,10,14) 114.4902 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,12) -59.7893 calculate D2E/DX2 analytically ! ! D14 D(8,1,11,12) 178.8579 calculate D2E/DX2 analytically ! ! D15 D(10,1,11,12) 57.2129 calculate D2E/DX2 analytically ! ! D16 D(7,2,5,3) 178.9694 calculate D2E/DX2 analytically ! ! D17 D(7,2,5,6) -0.6337 calculate D2E/DX2 analytically ! ! D18 D(9,2,5,3) 50.7334 calculate D2E/DX2 analytically ! ! D19 D(9,2,5,6) -128.8696 calculate D2E/DX2 analytically ! ! D20 D(12,2,5,3) -60.6204 calculate D2E/DX2 analytically ! ! D21 D(12,2,5,6) 119.7765 calculate D2E/DX2 analytically ! ! D22 D(5,2,9,10) -50.0419 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,13) 130.5609 calculate D2E/DX2 analytically ! ! D24 D(7,2,9,10) -178.8015 calculate D2E/DX2 analytically ! ! D25 D(7,2,9,13) 1.8012 calculate D2E/DX2 analytically ! ! D26 D(12,2,9,10) 61.8399 calculate D2E/DX2 analytically ! ! D27 D(12,2,9,13) -117.5574 calculate D2E/DX2 analytically ! ! D28 D(5,2,12,11) 53.7151 calculate D2E/DX2 analytically ! ! D29 D(5,2,12,19) 168.5243 calculate D2E/DX2 analytically ! ! D30 D(7,2,12,11) 176.6854 calculate D2E/DX2 analytically ! ! D31 D(7,2,12,19) -68.5054 calculate D2E/DX2 analytically ! ! D32 D(9,2,12,11) -61.968 calculate D2E/DX2 analytically ! ! D33 D(9,2,12,19) 52.8412 calculate D2E/DX2 analytically ! ! D34 D(1,3,5,2) 2.0941 calculate D2E/DX2 analytically ! ! D35 D(1,3,5,6) -178.3323 calculate D2E/DX2 analytically ! ! D36 D(4,3,5,2) -179.5082 calculate D2E/DX2 analytically ! ! D37 D(4,3,5,6) 0.0654 calculate D2E/DX2 analytically ! ! D38 D(2,9,10,1) -0.0873 calculate D2E/DX2 analytically ! ! D39 D(2,9,10,14) -179.9055 calculate D2E/DX2 analytically ! ! D40 D(13,9,10,1) 179.2927 calculate D2E/DX2 analytically ! ! D41 D(13,9,10,14) -0.5255 calculate D2E/DX2 analytically ! ! D42 D(2,9,13,15) 178.7775 calculate D2E/DX2 analytically ! ! D43 D(2,9,13,17) -0.1276 calculate D2E/DX2 analytically ! ! D44 D(10,9,13,15) -0.5417 calculate D2E/DX2 analytically ! ! D45 D(10,9,13,17) -179.4468 calculate D2E/DX2 analytically ! ! D46 D(1,10,14,16) -179.7067 calculate D2E/DX2 analytically ! ! D47 D(1,10,14,18) -0.4726 calculate D2E/DX2 analytically ! ! D48 D(9,10,14,16) 0.095 calculate D2E/DX2 analytically ! ! D49 D(9,10,14,18) 179.3291 calculate D2E/DX2 analytically ! ! D50 D(1,11,12,2) 3.6125 calculate D2E/DX2 analytically ! ! D51 D(1,11,12,19) -107.7787 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 -0.709581 0.307816 0.053683 2 6 0 -1.460263 2.837590 0.114754 3 6 0 0.043197 1.238530 -0.874006 4 1 0 0.823779 0.834613 -1.500784 5 6 0 -0.366692 2.516763 -0.849590 6 1 0 0.036364 3.313885 -1.462083 7 1 0 -1.757536 3.901324 0.118478 8 1 0 -0.398551 -0.754552 -0.003100 9 6 0 -1.111387 2.317332 1.488620 10 6 0 -0.686922 0.895166 1.462717 11 8 0 -2.078461 0.278938 -0.405412 12 16 0 -2.906554 1.765928 -0.424102 13 6 0 -1.197227 3.071776 2.587052 14 6 0 -0.323357 0.174518 2.524003 15 1 0 -0.969252 2.707497 3.578616 16 1 0 -0.303762 0.567058 3.532130 17 1 0 -1.517447 4.103080 2.580327 18 1 0 -0.029430 -0.864345 2.468724 19 8 0 -3.903268 1.828734 0.635344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639509 0.000000 3 C 1.514434 2.407287 0.000000 4 H 2.246125 3.440745 1.079494 0.000000 5 C 2.411000 1.492913 1.342566 2.161227 0.000000 6 H 3.448251 2.225571 2.157077 2.601597 1.083054 7 H 3.743756 1.104498 3.364244 4.323183 2.188290 8 H 1.108417 3.747613 2.219458 2.502517 3.379210 9 C 2.501729 1.509930 2.842337 3.857442 2.462025 10 C 1.526719 2.487584 2.472094 3.326894 2.842339 11 O 1.444103 2.683177 2.375253 3.151446 2.852245 12 S 2.679749 1.878985 3.030113 3.992740 2.682478 13 C 3.780904 2.497256 4.108329 5.079347 3.578874 14 C 2.503880 3.766827 3.579518 4.236809 4.107203 15 H 4.272125 3.500908 4.796746 5.702891 4.473083 16 H 3.511622 4.262777 4.470491 5.164606 4.796330 17 H 4.630400 2.771964 4.751176 5.728846 3.950313 18 H 2.769294 4.614410 3.949836 4.401297 4.749405 19 O 3.584851 2.693897 4.266271 5.281695 3.896895 6 7 8 9 10 6 H 0.000000 7 H 2.461978 0.000000 8 H 4.343957 4.851680 0.000000 9 C 3.319201 2.191763 3.488529 0.000000 10 C 3.863652 3.462684 2.225611 1.484385 0.000000 11 O 3.847069 3.674117 2.012971 2.945783 2.409569 12 S 3.483438 2.484865 3.580521 2.680517 3.040572 13 C 4.239795 2.663823 4.689089 1.335331 2.502434 14 C 5.086640 4.661813 2.693524 2.506923 1.333356 15 H 5.175676 3.744218 5.013998 2.130849 2.800230 16 H 5.709896 4.988367 3.775380 2.809208 2.130008 17 H 4.402072 2.481743 5.614500 2.132043 3.497076 18 H 5.737001 5.587630 2.501643 3.500615 2.130780 19 O 4.703784 3.027697 4.400456 2.959967 3.449779 11 12 13 14 15 11 O 0.000000 12 S 1.702124 0.000000 13 C 4.187047 3.700553 0.000000 14 C 3.416543 4.230462 3.026835 0.000000 15 H 4.795907 4.545486 1.080681 2.818754 0.000000 16 H 4.328604 4.885037 2.822244 1.082032 2.241990 17 H 4.883998 4.051974 1.079895 4.106412 1.801319 18 H 3.710294 4.854340 4.107408 1.081058 3.856577 19 O 2.610549 1.455957 3.560474 4.372554 4.247767 16 17 18 19 16 H 0.000000 17 H 3.857773 0.000000 18 H 1.804164 5.186710 0.000000 19 O 4.789534 3.827238 5.061678 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 -0.458139 -1.404770 -0.528065 2 6 0 0.457960 0.401852 1.164237 3 6 0 -0.137878 -1.910978 0.862869 4 1 0 -0.289988 -2.955747 1.087879 5 6 0 0.350293 -0.985753 1.704374 6 1 0 0.657915 -1.170883 2.726187 7 1 0 0.846430 1.137376 1.890881 8 1 0 -0.817748 -2.181301 -1.232530 9 6 0 -0.852804 0.821329 0.543088 10 6 0 -1.375493 -0.190180 -0.409301 11 8 0 0.790499 -0.976533 -1.113682 12 16 0 1.629593 0.259384 -0.297804 13 6 0 -1.444945 1.983729 0.828224 14 6 0 -2.508610 -0.088525 -1.104677 15 1 0 -2.372856 2.305396 0.377243 16 1 0 -3.172190 0.763754 -1.040827 17 1 0 -1.039286 2.707465 1.519470 18 1 0 -2.853528 -0.842185 -1.798734 19 8 0 1.557684 1.517252 -1.027469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570549 1.1201531 0.9693674 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8290364995 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\EXO\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) = -0.323587986468E-01 A.U. after 2 cycles NFock= 1 Conv=0.37D-09 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.47D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.62D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.13D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17310 -1.11263 -1.03891 -1.01203 -0.98346 Alpha occ. eigenvalues -- -0.90311 -0.86574 -0.79887 -0.78178 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63743 -0.61305 -0.59768 -0.55692 Alpha occ. eigenvalues -- -0.54778 -0.52785 -0.51911 -0.50480 -0.49429 Alpha occ. eigenvalues -- -0.47266 -0.46707 -0.45290 -0.43331 -0.40920 Alpha occ. eigenvalues -- -0.39722 -0.38791 -0.36009 -0.32187 Alpha virt. eigenvalues -- -0.00883 -0.00172 0.01790 0.03445 0.04163 Alpha virt. eigenvalues -- 0.06333 0.11374 0.11654 0.12696 0.13546 Alpha virt. eigenvalues -- 0.13603 0.14833 0.18334 0.18880 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20383 0.20427 0.20694 0.20980 Alpha virt. eigenvalues -- 0.21183 0.21348 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23515 0.26765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.843450 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414712 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.250110 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.835798 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.095686 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850321 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 0.821077 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851079 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.912217 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.047182 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572387 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822518 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.360156 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.311716 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837223 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839300 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839192 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843089 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 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 S 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.652788 Mulliken charges: 1 1 C 0.156550 2 C -0.414712 3 C -0.250110 4 H 0.164202 5 C -0.095686 6 H 0.149679 7 H 0.178923 8 H 0.148921 9 C 0.087783 10 C -0.047182 11 O -0.572387 12 S 1.177482 13 C -0.360156 14 C -0.311716 15 H 0.162777 16 H 0.160700 17 H 0.160808 18 H 0.156911 19 O -0.652788 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305470 2 C -0.235789 3 C -0.085907 5 C 0.053993 9 C 0.087783 10 C -0.047182 11 O -0.572387 12 S 1.177482 13 C -0.036571 14 C 0.005895 19 O -0.652788 APT charges: 1 1 C 0.368605 2 C -0.547206 3 C -0.365407 4 H 0.202671 5 C -0.051736 6 H 0.173216 7 H 0.170836 8 H 0.104664 9 C 0.177890 10 C -0.046946 11 O -0.773010 12 S 1.409647 13 C -0.468884 14 C -0.393254 15 H 0.175472 16 H 0.170106 17 H 0.205950 18 H 0.202088 19 O -0.714697 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.473269 2 C -0.376370 3 C -0.162735 5 C 0.121481 9 C 0.177890 10 C -0.046946 11 O -0.773010 12 S 1.409647 13 C -0.087461 14 C -0.021060 19 O -0.714697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7543 Y= -1.5149 Z= 3.5041 Tot= 3.8914 N-N= 3.528290364995D+02 E-N=-6.337303020410D+02 KE=-3.453664469327D+01 Exact polarizability: 89.132 7.437 110.078 9.815 12.805 79.852 Approx polarizability: 63.231 7.769 92.952 9.991 9.852 63.898 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 --- -1.8924 -0.1695 -0.0389 0.0535 1.8840 2.4079 Low frequencies --- 55.8651 111.2057 177.6193 Diagonal vibrational polarizability: 31.2087894 11.5878521 24.3726855 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 55.8648 111.2057 177.6193 Red. masses -- 4.0862 6.3260 5.3443 Frc consts -- 0.0075 0.0461 0.0993 IR Inten -- 0.3188 4.3179 4.9631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.06 0.02 -0.03 0.00 -0.08 -0.08 0.13 2 6 0.04 0.02 0.00 0.02 -0.11 0.09 -0.01 -0.01 0.02 3 6 -0.02 0.03 0.08 -0.04 -0.09 -0.01 0.16 -0.04 0.08 4 1 -0.04 0.04 0.11 -0.07 -0.09 -0.04 0.31 -0.06 0.10 5 6 0.03 0.04 0.04 -0.02 -0.13 0.02 0.16 0.00 0.04 6 1 0.06 0.06 0.03 -0.04 -0.17 0.02 0.30 0.02 0.00 7 1 0.07 0.04 -0.04 0.03 -0.16 0.14 0.00 0.04 -0.04 8 1 -0.04 -0.03 0.10 0.03 0.01 -0.04 -0.11 -0.14 0.21 9 6 -0.01 -0.01 0.06 0.10 -0.01 0.00 -0.03 -0.05 0.03 10 6 0.06 0.04 -0.03 0.07 0.00 0.00 -0.06 -0.07 0.08 11 8 0.02 -0.09 0.05 0.08 -0.07 0.09 -0.22 0.07 -0.09 12 16 -0.02 0.00 -0.05 -0.05 0.07 0.00 -0.09 -0.04 -0.06 13 6 -0.11 -0.10 0.23 0.27 0.12 -0.18 0.05 0.03 -0.13 14 6 0.19 0.16 -0.23 0.09 0.06 -0.02 0.11 0.06 -0.18 15 1 -0.16 -0.14 0.30 0.37 0.24 -0.31 0.07 0.03 -0.17 16 1 0.26 0.23 -0.33 0.12 0.09 -0.02 0.21 0.15 -0.36 17 1 -0.16 -0.15 0.30 0.33 0.13 -0.22 0.11 0.10 -0.24 18 1 0.24 0.21 -0.30 0.07 0.08 -0.04 0.16 0.08 -0.23 19 8 -0.12 -0.05 -0.12 -0.41 0.07 0.02 0.09 0.12 0.21 4 5 6 A A A Frequencies -- 226.5040 293.3255 302.7947 Red. masses -- 7.0765 6.4284 3.2764 Frc consts -- 0.2139 0.3259 0.1770 IR Inten -- 14.5515 5.3200 5.4922 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.06 0.05 -0.07 0.05 0.03 -0.01 2 6 -0.11 0.01 0.13 0.00 0.10 0.00 0.00 0.01 0.01 3 6 0.22 -0.06 -0.10 0.20 0.10 -0.07 0.02 0.05 0.00 4 1 0.46 -0.13 -0.23 0.40 0.06 -0.11 0.01 0.05 -0.01 5 6 0.10 -0.08 -0.02 0.02 0.12 0.01 -0.13 0.06 0.07 6 1 0.21 -0.15 -0.07 -0.03 0.12 0.03 -0.32 0.10 0.13 7 1 -0.17 -0.03 0.20 0.05 0.16 -0.08 0.05 0.02 -0.03 8 1 -0.01 0.07 -0.04 -0.07 0.02 0.03 0.01 0.01 0.03 9 6 -0.09 0.00 0.11 0.03 0.10 -0.04 0.00 0.05 0.00 10 6 -0.04 0.00 0.08 0.10 0.08 -0.04 0.02 0.03 0.01 11 8 -0.07 0.15 -0.07 0.04 -0.08 -0.17 -0.06 0.09 -0.15 12 16 -0.04 0.02 0.19 0.02 -0.19 0.03 -0.01 -0.05 0.01 13 6 -0.01 0.09 -0.09 -0.18 0.01 -0.07 0.13 0.08 0.15 14 6 0.04 0.09 -0.04 0.00 0.12 0.12 0.06 -0.22 -0.09 15 1 0.06 0.11 -0.21 -0.20 -0.16 -0.16 0.14 0.24 0.26 16 1 0.05 0.10 -0.03 0.04 0.14 0.26 -0.10 -0.35 -0.25 17 1 -0.02 0.13 -0.13 -0.38 0.08 -0.04 0.28 -0.04 0.20 18 1 0.10 0.15 -0.14 -0.14 0.16 0.15 0.27 -0.37 -0.03 19 8 -0.01 -0.27 -0.31 -0.24 -0.09 0.22 -0.07 -0.05 0.01 7 8 9 A A A Frequencies -- 345.4491 363.7472 392.4444 Red. masses -- 3.5137 6.8648 2.6574 Frc consts -- 0.2471 0.5351 0.2411 IR Inten -- 0.8905 35.0661 2.4957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 -0.03 0.08 0.00 2 6 -0.04 0.04 -0.06 0.17 -0.01 -0.05 0.06 -0.02 0.06 3 6 0.02 0.03 -0.05 -0.16 0.11 0.10 -0.13 0.00 -0.02 4 1 0.13 0.01 -0.07 -0.51 0.18 0.21 -0.30 0.02 -0.03 5 6 0.23 0.00 -0.13 0.13 0.02 0.02 0.06 -0.08 -0.05 6 1 0.60 -0.06 -0.26 0.19 0.02 -0.01 0.18 -0.18 -0.10 7 1 -0.11 0.07 -0.04 0.03 0.06 -0.04 0.13 -0.10 0.09 8 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 -0.09 0.14 -0.04 9 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 0.05 0.08 0.13 10 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 0.05 0.11 0.10 11 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 12 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 13 6 0.05 0.08 0.09 0.02 -0.19 -0.07 -0.14 0.04 -0.08 14 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.07 0.10 -0.12 0.00 15 1 0.06 0.24 0.19 -0.06 -0.32 0.00 -0.13 -0.20 -0.27 16 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 -0.10 -0.27 -0.14 17 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 -0.37 0.22 -0.13 18 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.01 19 8 -0.04 -0.02 0.07 -0.19 -0.07 0.01 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 445.4457 470.6627 512.2631 Red. masses -- 3.3252 2.9832 3.6174 Frc consts -- 0.3887 0.3894 0.5593 IR Inten -- 12.2271 7.9593 10.0176 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 2 6 -0.02 0.00 -0.09 0.01 0.05 0.05 -0.04 -0.10 0.14 3 6 0.03 -0.03 -0.04 -0.11 0.17 0.02 0.08 0.08 0.03 4 1 0.10 -0.04 -0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 5 6 -0.09 0.03 -0.02 0.12 0.05 0.02 0.00 -0.05 0.22 6 1 -0.24 0.09 0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 7 1 0.04 0.02 -0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 8 1 0.05 0.09 -0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 9 6 -0.15 -0.05 0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 10 6 -0.15 -0.08 0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 11 8 0.06 0.00 0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 12 16 0.13 -0.03 -0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 13 6 -0.01 0.07 -0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 14 6 -0.01 0.03 -0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 15 1 -0.18 -0.05 0.24 0.09 0.04 -0.03 0.27 0.13 -0.45 16 1 -0.12 -0.06 0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 17 1 0.28 0.29 -0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 18 1 0.23 0.23 -0.39 0.19 0.27 -0.36 -0.02 0.01 -0.14 19 8 -0.05 0.01 0.02 0.03 -0.01 0.01 0.01 0.01 -0.03 13 14 15 A A A Frequencies -- 562.0313 614.5973 618.2495 Red. masses -- 2.7378 1.8396 1.2968 Frc consts -- 0.5095 0.4094 0.2920 IR Inten -- 9.0252 6.2840 5.1412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 -0.06 0.06 0.06 0.05 -0.02 -0.03 0.03 2 6 0.14 0.06 0.07 -0.04 -0.10 -0.02 0.02 0.00 -0.04 3 6 0.07 0.08 -0.11 0.00 -0.03 0.07 0.02 -0.06 0.02 4 1 0.32 0.02 -0.19 -0.08 -0.04 -0.01 0.11 -0.07 0.03 5 6 -0.06 0.06 0.00 0.04 -0.09 0.10 -0.02 0.00 -0.02 6 1 -0.24 -0.02 0.04 0.12 -0.05 0.08 -0.02 0.05 -0.01 7 1 0.14 0.04 0.08 -0.05 -0.10 0.00 0.00 -0.02 -0.02 8 1 -0.13 0.06 -0.07 0.01 0.02 0.12 -0.05 -0.04 0.05 9 6 0.15 -0.05 0.00 0.00 0.05 -0.06 0.03 0.03 -0.05 10 6 -0.05 0.03 0.02 0.01 0.07 -0.07 0.05 0.03 -0.04 11 8 -0.02 -0.05 0.09 0.03 -0.02 -0.07 -0.06 0.01 0.03 12 16 -0.07 0.01 0.02 -0.02 0.01 0.01 0.00 0.01 0.01 13 6 0.06 -0.12 -0.03 -0.03 0.03 0.00 -0.01 0.00 0.00 14 6 -0.03 -0.02 -0.04 -0.04 0.01 -0.01 0.01 0.00 0.01 15 1 -0.21 -0.48 0.25 -0.38 -0.27 0.52 0.02 0.02 -0.04 16 1 -0.14 -0.11 -0.10 -0.09 -0.03 0.05 -0.34 -0.32 0.54 17 1 0.16 0.16 -0.39 0.28 0.29 -0.45 -0.07 -0.05 0.10 18 1 0.12 -0.07 -0.07 -0.03 0.01 -0.01 0.34 0.29 -0.47 19 8 0.02 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 630.5429 698.1421 751.3396 Red. masses -- 6.4498 3.5332 4.7987 Frc consts -- 1.5109 1.0146 1.5960 IR Inten -- 59.7984 47.3760 3.1184 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 -0.09 -0.11 -0.04 0.04 0.02 -0.01 2 6 -0.07 0.04 0.06 -0.15 0.10 0.28 -0.05 0.01 0.15 3 6 -0.04 0.00 -0.02 -0.06 0.05 -0.03 -0.03 0.05 -0.02 4 1 -0.07 0.02 0.01 0.27 -0.01 -0.04 -0.13 0.05 -0.06 5 6 0.02 0.02 -0.05 -0.04 0.03 0.00 0.01 -0.04 0.06 6 1 0.25 -0.07 -0.13 0.35 -0.26 -0.16 0.25 -0.22 -0.05 7 1 -0.04 0.06 -0.01 -0.30 0.07 0.34 -0.16 -0.04 0.23 8 1 0.47 0.05 -0.25 -0.09 -0.15 0.01 0.08 0.05 -0.06 9 6 0.00 0.02 -0.07 -0.03 -0.02 -0.01 0.18 0.17 -0.28 10 6 0.09 -0.06 -0.04 0.10 -0.03 -0.09 -0.21 -0.17 0.27 11 8 0.10 0.37 0.26 -0.09 -0.04 -0.03 0.09 -0.03 -0.07 12 16 -0.12 -0.15 -0.12 0.12 0.01 -0.05 -0.01 -0.01 -0.02 13 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.02 14 6 0.06 -0.01 0.04 0.05 -0.03 0.03 -0.02 0.01 -0.04 15 1 -0.16 -0.04 0.33 -0.14 -0.01 0.32 -0.03 0.02 0.07 16 1 0.12 0.03 0.22 0.07 -0.02 0.18 -0.02 0.01 -0.02 17 1 0.24 0.05 -0.17 0.28 0.06 -0.20 -0.21 -0.19 0.34 18 1 -0.05 0.09 -0.01 -0.04 0.03 0.02 0.20 0.22 -0.37 19 8 0.00 -0.09 0.03 -0.01 0.03 -0.02 0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 821.3182 837.5837 864.4683 Red. masses -- 2.3223 3.9162 1.8639 Frc consts -- 0.9230 1.6187 0.8207 IR Inten -- 13.9984 3.1256 15.1409 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 2 6 0.07 0.08 0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 3 6 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 4 1 -0.51 0.06 0.33 -0.35 0.25 -0.12 0.51 -0.08 -0.08 5 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 6 1 -0.52 0.03 0.12 -0.43 -0.13 0.32 0.41 -0.12 -0.10 7 1 0.06 -0.03 0.24 0.04 -0.08 -0.12 0.33 -0.07 -0.11 8 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 9 6 0.02 0.06 0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 10 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 11 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 12 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 13 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 14 6 -0.12 0.00 -0.08 0.07 -0.05 0.02 -0.05 -0.03 -0.06 15 1 -0.04 -0.03 -0.01 -0.08 0.24 0.14 -0.02 -0.13 -0.12 16 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 17 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.27 0.27 0.00 18 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 19 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 932.0276 948.8270 966.8876 Red. masses -- 1.7886 1.5848 1.5875 Frc consts -- 0.9154 0.8406 0.8744 IR Inten -- 7.3000 9.8224 3.2060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.15 -0.09 0.00 -0.05 -0.01 0.02 0.02 0.00 2 6 -0.08 -0.05 -0.03 0.12 0.02 0.05 0.06 0.02 0.01 3 6 0.05 0.02 0.00 -0.06 -0.01 0.03 0.12 -0.04 -0.05 4 1 -0.13 0.10 0.26 0.30 -0.08 -0.03 -0.53 0.09 0.12 5 6 -0.01 0.02 0.04 0.03 -0.03 0.01 -0.14 0.02 0.05 6 1 0.18 0.05 -0.01 -0.12 -0.10 0.05 0.63 -0.19 -0.22 7 1 -0.12 0.01 -0.05 0.26 -0.02 -0.01 0.26 0.00 -0.09 8 1 0.11 -0.15 -0.11 0.09 -0.07 -0.03 -0.05 0.03 0.01 9 6 0.02 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.01 10 6 -0.01 0.05 0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 11 8 0.02 0.03 0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 12 16 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 13 6 0.03 0.00 0.02 -0.11 0.00 -0.08 -0.04 -0.01 -0.03 14 6 -0.03 0.12 0.05 -0.02 0.06 0.02 -0.01 -0.01 -0.01 15 1 0.01 -0.18 -0.08 -0.05 0.52 0.26 -0.01 0.19 0.09 16 1 -0.41 -0.20 -0.38 -0.20 -0.09 -0.19 0.02 0.01 0.03 17 1 -0.11 0.10 -0.02 0.37 -0.33 0.06 0.14 -0.13 0.02 18 1 0.47 -0.26 0.15 0.21 -0.12 0.07 -0.06 0.02 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1029.6170 1035.8327 1042.0154 Red. masses -- 1.3846 3.1550 1.4137 Frc consts -- 0.8648 1.9945 0.9044 IR Inten -- 14.9566 67.6192 132.1509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 0.29 0.08 -0.07 0.06 0.01 0.01 2 6 0.01 -0.01 -0.01 0.04 0.06 -0.01 0.01 0.01 -0.01 3 6 0.01 0.01 0.00 -0.05 0.00 0.01 -0.01 0.02 -0.01 4 1 -0.01 0.02 0.04 0.09 -0.11 -0.44 0.01 -0.01 -0.12 5 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.01 6 1 0.01 0.00 0.00 0.09 -0.04 -0.03 0.02 -0.05 -0.03 7 1 -0.05 -0.04 0.06 -0.15 0.06 0.09 -0.06 -0.03 0.06 8 1 -0.03 0.01 0.00 0.45 -0.13 0.00 0.09 -0.10 0.10 9 6 0.03 0.03 -0.04 -0.02 0.00 -0.02 0.00 0.01 -0.01 10 6 -0.01 0.00 0.02 -0.03 -0.06 0.01 0.02 0.01 -0.04 11 8 0.02 0.01 -0.01 -0.20 -0.08 0.08 -0.04 -0.01 0.02 12 16 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 13 6 -0.09 -0.07 0.12 0.01 0.02 0.03 -0.02 -0.02 0.04 14 6 0.03 0.02 -0.04 0.02 0.10 -0.04 -0.08 -0.05 0.12 15 1 0.34 0.30 -0.49 0.03 -0.05 -0.08 0.10 0.07 -0.16 16 1 -0.08 -0.08 0.15 -0.32 -0.20 0.06 0.28 0.27 -0.52 17 1 0.34 0.28 -0.50 -0.08 0.10 -0.02 0.08 0.11 -0.15 18 1 -0.10 -0.07 0.13 0.00 -0.26 0.33 0.37 0.26 -0.45 19 8 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1060.8701 1073.9576 1091.8737 Red. masses -- 2.0696 2.3526 1.9567 Frc consts -- 1.3723 1.5987 1.3744 IR Inten -- 9.5820 139.5952 117.4946 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 2 6 0.01 -0.09 -0.03 0.02 -0.06 -0.02 -0.06 0.06 0.04 3 6 0.01 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 4 1 0.00 0.13 -0.01 0.14 0.02 0.32 -0.11 -0.06 -0.21 5 6 -0.03 0.04 -0.09 -0.01 0.04 0.01 0.03 -0.04 0.03 6 1 -0.08 -0.27 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 7 1 -0.05 -0.35 0.27 -0.23 -0.34 0.42 0.45 0.44 -0.64 8 1 0.02 -0.44 0.60 -0.10 0.27 -0.33 -0.11 0.02 0.03 9 6 -0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.00 -0.03 10 6 0.00 -0.02 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 11 8 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 12 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 13 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 14 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 15 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 16 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 17 1 -0.02 -0.03 0.04 0.10 -0.08 0.00 0.00 0.08 -0.08 18 1 0.01 -0.08 0.10 -0.10 0.09 -0.08 0.05 -0.01 -0.01 19 8 0.00 -0.10 0.05 0.01 -0.18 0.10 0.00 -0.15 0.09 31 32 33 A A A Frequencies -- 1118.4759 1145.9526 1195.4738 Red. masses -- 1.7396 1.1683 1.4613 Frc consts -- 1.2822 0.9039 1.2304 IR Inten -- 52.3878 3.5836 6.1316 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 2 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 3 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 4 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 5 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 6 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 7 1 0.74 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 8 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.70 -0.30 -0.05 9 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 10 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.05 11 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 12 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 13 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 14 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 15 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 16 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 17 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 18 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.08 -0.05 19 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1198.5998 1225.3688 1257.9676 Red. masses -- 1.5007 2.2668 1.8278 Frc consts -- 1.2703 2.0054 1.7042 IR Inten -- 20.5087 13.9075 41.9694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 2 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 3 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 4 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.02 -0.02 5 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 6 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 7 1 0.13 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 8 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 9 6 -0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 10 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 11 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 12 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 14 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 15 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 16 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 17 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 18 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 19 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.3262 1312.6346 1330.4518 Red. masses -- 2.2576 2.4247 1.1564 Frc consts -- 2.2873 2.4615 1.2060 IR Inten -- 16.4404 0.2135 18.1673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 0.02 -0.02 0.01 2 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 -0.03 0.03 -0.02 3 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 4 1 -0.22 -0.13 -0.59 -0.05 -0.05 -0.19 0.00 0.00 0.00 5 6 0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 -0.01 0.01 6 1 -0.18 -0.60 -0.12 0.05 0.11 0.00 -0.01 -0.03 0.00 7 1 -0.09 0.03 -0.06 0.16 -0.07 0.04 0.05 -0.07 0.04 8 1 -0.04 -0.01 -0.02 0.14 -0.15 0.02 -0.06 0.04 -0.02 9 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 0.04 -0.03 0.01 10 6 0.00 0.00 0.00 -0.06 0.20 0.08 -0.04 0.02 -0.01 11 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.02 -0.04 -0.01 14 6 0.00 0.00 0.00 0.01 -0.03 -0.02 -0.04 0.00 -0.03 15 1 0.00 0.15 0.10 -0.03 -0.42 -0.26 0.05 0.43 0.28 16 1 -0.01 -0.01 -0.03 0.37 0.26 0.41 0.28 0.23 0.33 17 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 -0.39 0.27 -0.10 18 1 -0.03 0.02 -0.01 0.24 -0.17 0.06 0.38 -0.29 0.08 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.7933 1737.3130 1790.7676 Red. masses -- 1.4484 8.5748 9.7419 Frc consts -- 1.5571 15.2485 18.4066 IR Inten -- 40.1977 6.4210 6.4930 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.02 -0.03 -0.02 -0.02 0.00 -0.01 2 6 -0.01 -0.02 -0.01 0.02 0.03 0.03 0.04 -0.03 0.01 3 6 0.00 0.00 0.00 0.21 0.37 0.40 0.00 0.01 0.00 4 1 0.00 0.00 0.00 0.03 0.30 -0.12 0.00 0.01 0.00 5 6 0.00 0.01 -0.01 -0.21 -0.44 -0.33 0.00 -0.02 0.00 6 1 -0.02 -0.04 -0.01 -0.06 0.11 -0.29 0.00 0.01 0.01 7 1 -0.14 0.11 -0.06 -0.03 0.16 -0.17 -0.09 0.07 -0.03 8 1 -0.13 0.10 -0.03 -0.02 0.16 -0.15 0.02 -0.04 -0.01 9 6 0.07 0.06 0.08 0.00 -0.01 -0.01 -0.29 0.54 0.12 10 6 -0.01 -0.09 -0.07 0.00 0.01 0.00 0.25 -0.07 0.12 11 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.05 0.06 0.00 0.00 0.01 0.00 0.23 -0.44 -0.11 14 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 15 1 -0.05 -0.32 -0.22 0.00 -0.01 0.00 0.23 -0.07 0.12 16 1 0.21 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 17 1 0.44 -0.30 0.12 0.00 0.01 0.00 -0.11 -0.18 -0.18 18 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.2945 2705.4437 2720.2311 Red. masses -- 9.9222 1.0676 1.0705 Frc consts -- 19.0105 4.6039 4.6670 IR Inten -- 0.5043 55.5540 39.8165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 2 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 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 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 6 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 7 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 8 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 9 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 14 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.06 -0.07 16 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 17 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 18 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.6770 2729.3758 2757.8520 Red. masses -- 1.0944 1.0934 1.0722 Frc consts -- 4.7832 4.7989 4.8049 IR Inten -- 78.8960 76.0024 100.4316 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 4 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 6 1 0.00 0.00 0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 7 1 -0.03 -0.06 -0.06 0.10 0.18 0.18 0.03 0.06 0.06 8 1 -0.03 -0.07 -0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 9 6 0.00 0.00 0.00 -0.01 0.00 -0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.00 0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 14 6 -0.02 0.08 0.04 0.00 0.01 0.01 0.00 0.00 0.00 15 1 -0.11 0.04 -0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 16 1 0.47 -0.54 -0.01 0.08 -0.09 0.00 0.00 0.00 0.00 17 1 -0.03 -0.07 -0.06 0.20 0.45 0.40 0.00 0.00 0.00 18 1 -0.25 -0.43 -0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2772.9384 2781.0497 2789.7165 Red. masses -- 1.0820 1.0554 1.0549 Frc consts -- 4.9017 4.8095 4.8369 IR Inten -- 157.5313 169.4277 124.2264 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.07 0.01 0.00 0.01 0.00 0.00 0.01 0.00 4 1 0.13 0.85 -0.17 -0.01 -0.06 0.01 -0.01 -0.07 0.01 5 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.13 0.07 -0.43 0.01 0.00 0.03 0.02 -0.01 0.05 7 1 -0.02 -0.04 -0.04 0.00 -0.01 -0.01 0.02 0.03 0.03 8 1 0.02 0.04 0.04 -0.01 -0.02 -0.02 -0.01 -0.01 -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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.02 -0.05 -0.01 14 6 0.01 0.00 0.00 0.05 0.00 0.03 0.02 0.00 0.02 15 1 -0.03 0.01 -0.02 0.25 -0.09 0.12 -0.52 0.18 -0.25 16 1 -0.05 0.06 0.00 -0.37 0.47 0.04 -0.19 0.24 0.02 17 1 0.01 0.02 0.02 -0.12 -0.22 -0.21 0.24 0.44 0.42 18 1 -0.02 -0.05 -0.05 -0.21 -0.46 -0.42 -0.10 -0.22 -0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 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 16 and mass 31.97207 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.895521611.155761861.77206 X 0.99512 -0.07521 0.06381 Y 0.07188 0.99600 0.05306 Z -0.06755 -0.04822 0.99655 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06513 0.05376 0.04652 Rotational constants (GHZ): 1.35705 1.12015 0.96937 Zero-point vibrational energy 353115.0 (Joules/Mol) 84.39650 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.38 160.00 255.55 325.89 422.03 (Kelvin) 435.65 497.02 523.35 564.64 640.90 677.18 737.03 808.64 884.27 889.52 907.21 1004.47 1081.01 1181.69 1205.09 1243.78 1340.98 1365.15 1391.13 1481.39 1490.33 1499.23 1526.35 1545.18 1570.96 1609.24 1648.77 1720.02 1724.52 1763.03 1809.93 1886.70 1888.59 1914.22 1943.49 2499.60 2576.51 2594.54 3892.53 3913.80 3918.76 3926.96 3967.93 3989.63 4001.31 4013.77 Zero-point correction= 0.134494 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099669 Sum of electronic and zero-point Energies= 0.102136 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067310 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.974 95.473 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.012 24.439 Vibration 1 0.596 1.975 4.598 Vibration 2 0.607 1.940 3.248 Vibration 3 0.628 1.870 2.353 Vibration 4 0.650 1.801 1.906 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.401 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143118D-45 -45.844306 -105.560416 Total V=0 0.104396D+17 16.018685 36.884385 Vib (Bot) 0.233826D-59 -59.631108 -137.305700 Vib (Bot) 1 0.369819D+01 0.567989 1.307843 Vib (Bot) 2 0.184126D+01 0.265116 0.610453 Vib (Bot) 3 0.113172D+01 0.053738 0.123736 Vib (Bot) 4 0.870879D+00 -0.060042 -0.138252 Vib (Bot) 5 0.650762D+00 -0.186578 -0.429611 Vib (Bot) 6 0.627080D+00 -0.202677 -0.466681 Vib (Bot) 7 0.535656D+00 -0.271114 -0.624262 Vib (Bot) 8 0.502634D+00 -0.298748 -0.687893 Vib (Bot) 9 0.456667D+00 -0.340400 -0.783800 Vib (Bot) 10 0.386398D+00 -0.412965 -0.950886 Vib (Bot) 11 0.358176D+00 -0.445904 -1.026731 Vib (Bot) 12 0.317329D+00 -0.498490 -1.147816 Vib (Bot) 13 0.275990D+00 -0.559107 -1.287392 Vib (Bot) 14 0.239301D+00 -0.621055 -1.430032 Vib (Bot) 15 0.236977D+00 -0.625294 -1.439793 Vib (V=0) 0.170562D+03 2.231884 5.139102 Vib (V=0) 1 0.423184D+01 0.626529 1.442636 Vib (V=0) 2 0.240795D+01 0.381647 0.878774 Vib (V=0) 3 0.173725D+01 0.239862 0.552302 Vib (V=0) 4 0.150421D+01 0.177307 0.408265 Vib (V=0) 5 0.132067D+01 0.120793 0.278135 Vib (V=0) 6 0.130202D+01 0.114616 0.263914 Vib (V=0) 7 0.123275D+01 0.090876 0.209250 Vib (V=0) 8 0.120897D+01 0.082416 0.189770 Vib (V=0) 9 0.117716D+01 0.070835 0.163104 Vib (V=0) 10 0.113190D+01 0.053810 0.123902 Vib (V=0) 11 0.111505D+01 0.047295 0.108902 Vib (V=0) 12 0.109220D+01 0.038301 0.088192 Vib (V=0) 13 0.107111D+01 0.029835 0.068698 Vib (V=0) 14 0.105431D+01 0.022970 0.052891 Vib (V=0) 15 0.105332D+01 0.022558 0.051943 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714969D+06 5.854287 13.479994 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012402 -0.000013281 0.000014923 2 6 0.000024278 0.000033133 0.000028220 3 6 0.000031119 -0.000101337 -0.000038853 4 1 0.000000704 0.000008703 0.000016046 5 6 -0.000011486 0.000109939 0.000043030 6 1 -0.000012828 -0.000007735 -0.000015644 7 1 -0.000003149 0.000002653 0.000007377 8 1 -0.000007390 0.000006355 -0.000010441 9 6 0.000040921 0.000002279 0.000024099 10 6 -0.000001759 -0.000005770 0.000030875 11 8 0.000019498 -0.000019954 0.000018173 12 16 -0.000063982 -0.000036182 0.000009731 13 6 -0.000018830 -0.000022887 -0.000046767 14 6 -0.000009702 0.000010819 -0.000033878 15 1 -0.000000426 0.000001330 -0.000002516 16 1 -0.000008888 0.000012727 -0.000006134 17 1 0.000003848 -0.000003715 0.000000290 18 1 0.000002661 0.000002938 -0.000008801 19 8 0.000027813 0.000019984 -0.000029729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109939 RMS 0.000028922 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090695 RMS 0.000015320 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02896 Eigenvalues --- 0.03560 0.03868 0.04373 0.04504 0.04940 Eigenvalues --- 0.05621 0.05753 0.08012 0.08482 0.08547 Eigenvalues --- 0.08720 0.09495 0.09669 0.09931 0.10450 Eigenvalues --- 0.10643 0.10688 0.13701 0.14379 0.15114 Eigenvalues --- 0.15568 0.16565 0.20022 0.25077 0.25909 Eigenvalues --- 0.26106 0.26826 0.26915 0.27070 0.27924 Eigenvalues --- 0.28085 0.28589 0.30251 0.32564 0.34544 Eigenvalues --- 0.36369 0.43386 0.48686 0.64571 0.77285 Eigenvalues --- 0.78132 Angle between quadratic step and forces= 74.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00068502 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86187 0.00001 0.00000 0.00002 0.00002 2.86189 R2 2.09460 -0.00001 0.00000 -0.00002 -0.00002 2.09459 R3 2.88508 -0.00001 0.00000 -0.00004 -0.00004 2.88504 R4 2.72896 -0.00001 0.00000 -0.00004 -0.00004 2.72892 R5 2.82120 -0.00001 0.00000 -0.00011 -0.00011 2.82109 R6 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R7 2.85335 -0.00002 0.00000 -0.00006 -0.00006 2.85330 R8 3.55077 0.00004 0.00000 0.00039 0.00039 3.55116 R9 2.03995 -0.00001 0.00000 -0.00007 -0.00007 2.03988 R10 2.53708 0.00009 0.00000 0.00016 0.00016 2.53725 R11 2.04668 0.00000 0.00000 -0.00001 -0.00001 2.04666 R12 2.80508 -0.00001 0.00000 -0.00006 -0.00006 2.80502 R13 2.52341 -0.00005 0.00000 -0.00005 -0.00005 2.52336 R14 2.51968 -0.00006 0.00000 -0.00006 -0.00006 2.51962 R15 3.21655 0.00002 0.00000 0.00002 0.00002 3.21656 R16 2.75136 -0.00004 0.00000 -0.00011 -0.00011 2.75125 R17 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R18 2.04071 0.00000 0.00000 -0.00001 -0.00001 2.04070 R19 2.04474 0.00000 0.00000 0.00001 0.00001 2.04475 R20 2.04290 0.00000 0.00000 -0.00001 -0.00001 2.04289 A1 2.00222 0.00000 0.00000 -0.00006 -0.00006 2.00216 A2 1.89815 -0.00001 0.00000 -0.00006 -0.00006 1.89809 A3 1.86369 0.00002 0.00000 0.00020 0.00020 1.86389 A4 1.99528 0.00001 0.00000 0.00014 0.00014 1.99541 A5 1.80343 -0.00001 0.00000 -0.00011 -0.00011 1.80332 A6 1.89143 -0.00001 0.00000 -0.00010 -0.00010 1.89132 A7 1.98920 0.00000 0.00000 0.00015 0.00015 1.98935 A8 1.92244 0.00000 0.00000 0.00013 0.00013 1.92258 A9 1.82969 0.00001 0.00000 -0.00019 -0.00019 1.82951 A10 1.97247 0.00001 0.00000 -0.00002 -0.00002 1.97246 A11 1.92100 0.00000 0.00000 -0.00002 -0.00002 1.92098 A12 1.81550 -0.00001 0.00000 -0.00010 -0.00010 1.81540 A13 2.07733 0.00001 0.00000 0.00004 0.00004 2.07737 A14 2.00669 -0.00001 0.00000 0.00001 0.00001 2.00670 A15 2.19884 0.00001 0.00000 -0.00004 -0.00004 2.19880 A16 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A17 2.07115 0.00001 0.00000 0.00010 0.00010 2.07125 A18 2.18563 0.00000 0.00000 -0.00010 -0.00010 2.18553 A19 1.96093 0.00001 0.00000 0.00011 0.00011 1.96104 A20 2.13998 -0.00002 0.00000 -0.00015 -0.00015 2.13983 A21 2.18223 0.00001 0.00000 0.00003 0.00003 2.18226 A22 1.96108 0.00001 0.00000 -0.00002 -0.00002 1.96106 A23 2.13024 -0.00001 0.00000 0.00001 0.00002 2.13025 A24 2.19186 -0.00001 0.00000 0.00000 0.00000 2.19187 A25 2.03441 0.00001 0.00000 0.00005 0.00005 2.03446 A26 1.69172 0.00000 0.00000 0.00000 -0.00001 1.69172 A27 1.86884 -0.00002 0.00000 -0.00022 -0.00022 1.86861 A28 1.94201 0.00001 0.00000 0.00042 0.00042 1.94242 A29 2.15406 0.00000 0.00000 0.00002 0.00002 2.15408 A30 2.15736 0.00000 0.00000 0.00002 0.00002 2.15738 A31 1.97163 0.00000 0.00000 -0.00004 -0.00004 1.97159 A32 2.15370 -0.00002 0.00000 -0.00015 -0.00015 2.15355 A33 2.15654 0.00000 0.00000 -0.00001 -0.00001 2.15653 A34 1.97288 0.00002 0.00000 0.00016 0.00016 1.97305 D1 -0.01986 0.00000 0.00000 -0.00039 -0.00039 -0.02025 D2 3.09585 0.00000 0.00000 0.00004 0.00004 3.09590 D3 2.23912 0.00000 0.00000 -0.00031 -0.00031 2.23882 D4 -0.92835 0.00001 0.00000 0.00013 0.00013 -0.92822 D5 -2.00644 0.00000 0.00000 -0.00035 -0.00035 -2.00680 D6 1.10927 0.00000 0.00000 0.00008 0.00008 1.10935 D7 0.87947 0.00001 0.00000 0.00043 0.00043 0.87990 D8 -2.26516 0.00000 0.00000 0.00044 0.00044 -2.26472 D9 -3.14089 0.00000 0.00000 0.00040 0.00040 -3.14049 D10 -0.00234 0.00000 0.00000 0.00041 0.00041 -0.00193 D11 -1.14032 0.00000 0.00000 0.00028 0.00028 -1.14004 D12 1.99823 -0.00001 0.00000 0.00029 0.00029 1.99852 D13 -1.04352 0.00000 0.00000 0.00072 0.00072 -1.04280 D14 3.12166 0.00000 0.00000 0.00076 0.00076 3.12242 D15 0.99855 0.00000 0.00000 0.00071 0.00071 0.99926 D16 3.12360 0.00000 0.00000 0.00014 0.00014 3.12375 D17 -0.01106 -0.00001 0.00000 -0.00046 -0.00046 -0.01152 D18 0.88547 0.00000 0.00000 -0.00007 -0.00007 0.88539 D19 -2.24920 -0.00001 0.00000 -0.00067 -0.00067 -2.24987 D20 -1.05803 0.00001 0.00000 0.00008 0.00008 -1.05795 D21 2.09049 0.00000 0.00000 -0.00053 -0.00053 2.08997 D22 -0.87340 -0.00001 0.00000 0.00058 0.00058 -0.87282 D23 2.27872 0.00000 0.00000 0.00109 0.00109 2.27981 D24 -3.12068 -0.00001 0.00000 0.00027 0.00027 -3.12040 D25 0.03144 0.00000 0.00000 0.00079 0.00079 0.03223 D26 1.07931 -0.00001 0.00000 0.00037 0.00037 1.07968 D27 -2.05176 0.00000 0.00000 0.00089 0.00089 -2.05088 D28 0.93751 0.00001 0.00000 0.00056 0.00056 0.93807 D29 2.94130 0.00001 0.00000 0.00094 0.00094 2.94225 D30 3.08374 0.00001 0.00000 0.00061 0.00061 3.08435 D31 -1.19564 0.00001 0.00000 0.00100 0.00100 -1.19465 D32 -1.08155 0.00001 0.00000 0.00053 0.00053 -1.08102 D33 0.92225 0.00002 0.00000 0.00091 0.00091 0.92316 D34 0.03655 0.00000 0.00000 -0.00025 -0.00025 0.03630 D35 -3.11249 0.00001 0.00000 0.00040 0.00040 -3.11209 D36 -3.13301 0.00000 0.00000 0.00022 0.00022 -3.13278 D37 0.00114 0.00001 0.00000 0.00087 0.00087 0.00201 D38 -0.00152 0.00000 0.00000 -0.00074 -0.00074 -0.00226 D39 -3.13994 0.00000 0.00000 -0.00075 -0.00075 -3.14070 D40 3.12925 -0.00001 0.00000 -0.00127 -0.00127 3.12797 D41 -0.00917 -0.00001 0.00000 -0.00129 -0.00129 -0.01046 D42 3.12026 0.00000 0.00000 -0.00030 -0.00030 3.11996 D43 -0.00223 -0.00001 0.00000 -0.00042 -0.00042 -0.00265 D44 -0.00946 0.00000 0.00000 0.00029 0.00029 -0.00917 D45 -3.13194 0.00000 0.00000 0.00016 0.00016 -3.13177 D46 -3.13647 0.00001 0.00000 0.00013 0.00013 -3.13635 D47 -0.00825 0.00001 0.00000 0.00017 0.00017 -0.00808 D48 0.00166 0.00000 0.00000 0.00014 0.00014 0.00180 D49 3.12988 0.00000 0.00000 0.00018 0.00018 3.13007 D50 0.06305 -0.00001 0.00000 -0.00087 -0.00087 0.06218 D51 -1.88109 0.00001 0.00000 -0.00074 -0.00074 -1.88183 Item Value Threshold Converged? 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LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 11:19:58 2018.