Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7656. 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 06-Mar-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 Reactant Minimum.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -7.81597 -2.23286 -0.46983 C -7.09403 -1.00774 -0.46986 C -7.8119 0.21613 -0.46949 C -9.23331 0.18676 -0.46934 H -5.12496 -1.9327 -0.4701 H -7.50193 -2.78242 0.39287 C -5.6723 -0.97819 -0.47012 C -7.08915 1.44085 -0.46938 C -5.71629 1.44092 -0.46965 C -5.00028 0.21903 -0.47011 H -7.6536 2.3854 -0.46912 H -5.1556 2.38725 -0.46983 H -3.90065 0.2455 -0.47029 S -9.90482 -1.01122 -0.46963 O -9.18877 -2.23286 -0.46986 O -11.05506 -0.72248 -1.64542 H -9.55878 0.72927 0.39359 H -9.55898 0.7298 -1.33186 H -7.50189 -2.78249 -1.33248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.422 estimate D2E/DX2 ! ! R2 R(1,6) 1.07 estimate D2E/DX2 ! ! R3 R(1,15) 1.3728 estimate D2E/DX2 ! ! R4 R(1,19) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.4189 estimate D2E/DX2 ! ! R6 R(2,7) 1.422 estimate D2E/DX2 ! ! R7 R(3,4) 1.4217 estimate D2E/DX2 ! ! R8 R(3,8) 1.4221 estimate D2E/DX2 ! ! R9 R(4,14) 1.3733 estimate D2E/DX2 ! ! R10 R(4,17) 1.07 estimate D2E/DX2 ! ! R11 R(4,18) 1.07 estimate D2E/DX2 ! ! R12 R(5,7) 1.1003 estimate D2E/DX2 ! ! R13 R(7,10) 1.3729 estimate D2E/DX2 ! ! R14 R(8,9) 1.3729 estimate D2E/DX2 ! ! R15 R(8,11) 1.1003 estimate D2E/DX2 ! ! R16 R(9,10) 1.4162 estimate D2E/DX2 ! ! R17 R(9,12) 1.1 estimate D2E/DX2 ! ! R18 R(10,13) 1.0999 estimate D2E/DX2 ! ! R19 R(14,15) 1.416 estimate D2E/DX2 ! ! R20 R(14,16) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 107.0683 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.5099 estimate D2E/DX2 ! ! A3 A(2,1,19) 107.0683 estimate D2E/DX2 ! ! A4 A(6,1,15) 107.0683 estimate D2E/DX2 ! ! A5 A(6,1,19) 107.4603 estimate D2E/DX2 ! ! A6 A(15,1,19) 107.0683 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.0959 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.7004 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.2037 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.2103 estimate D2E/DX2 ! ! A11 A(2,3,8) 119.0596 estimate D2E/DX2 ! ! A12 A(4,3,8) 121.73 estimate D2E/DX2 ! ! A13 A(3,4,14) 120.4559 estimate D2E/DX2 ! ! A14 A(3,4,17) 107.081 estimate D2E/DX2 ! ! A15 A(3,4,18) 107.081 estimate D2E/DX2 ! ! A16 A(14,4,17) 107.081 estimate D2E/DX2 ! ! A17 A(14,4,18) 107.081 estimate D2E/DX2 ! ! A18 A(17,4,18) 107.469 estimate D2E/DX2 ! ! A19 A(2,7,5) 118.6409 estimate D2E/DX2 ! ! A20 A(2,7,10) 120.4968 estimate D2E/DX2 ! ! A21 A(5,7,10) 120.8623 estimate D2E/DX2 ! ! A22 A(3,8,9) 120.5491 estimate D2E/DX2 ! ! A23 A(3,8,11) 118.5913 estimate D2E/DX2 ! ! A24 A(9,8,11) 120.8596 estimate D2E/DX2 ! ! A25 A(8,9,10) 120.3669 estimate D2E/DX2 ! ! A26 A(8,9,12) 120.6492 estimate D2E/DX2 ! ! A27 A(10,9,12) 118.9839 estimate D2E/DX2 ! ! A28 A(7,10,9) 120.3239 estimate D2E/DX2 ! ! A29 A(7,10,13) 120.685 estimate D2E/DX2 ! ! A30 A(9,10,13) 118.991 estimate D2E/DX2 ! ! A31 A(4,14,15) 120.3516 estimate D2E/DX2 ! ! A32 A(4,14,16) 100.7255 estimate D2E/DX2 ! ! A33 A(15,14,16) 119.8242 estimate D2E/DX2 ! ! A34 A(1,15,14) 120.3763 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -122.4806 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 57.5133 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 0.02 estimate D2E/DX2 ! ! D4 D(15,1,2,7) -179.9861 estimate D2E/DX2 ! ! D5 D(19,1,2,3) 122.5205 estimate D2E/DX2 ! ! D6 D(19,1,2,7) -57.4855 estimate D2E/DX2 ! ! D7 D(2,1,15,14) -0.0139 estimate D2E/DX2 ! ! D8 D(6,1,15,14) 122.4867 estimate D2E/DX2 ! ! D9 D(19,1,15,14) -122.5144 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -0.011 estimate D2E/DX2 ! ! D11 D(1,2,3,8) 179.9933 estimate D2E/DX2 ! ! D12 D(7,2,3,4) 179.995 estimate D2E/DX2 ! ! D13 D(7,2,3,8) -0.0008 estimate D2E/DX2 ! ! D14 D(1,2,7,5) -0.0121 estimate D2E/DX2 ! ! D15 D(1,2,7,10) -179.9981 estimate D2E/DX2 ! ! D16 D(3,2,7,5) 179.9818 estimate D2E/DX2 ! ! D17 D(3,2,7,10) -0.0042 estimate D2E/DX2 ! ! D18 D(2,3,4,14) -0.004 estimate D2E/DX2 ! ! D19 D(2,3,4,17) 122.4854 estimate D2E/DX2 ! ! D20 D(2,3,4,18) -122.4935 estimate D2E/DX2 ! ! D21 D(8,3,4,14) 179.9916 estimate D2E/DX2 ! ! D22 D(8,3,4,17) -57.519 estimate D2E/DX2 ! ! D23 D(8,3,4,18) 57.5022 estimate D2E/DX2 ! ! D24 D(2,3,8,9) 0.0014 estimate D2E/DX2 ! ! D25 D(2,3,8,11) 179.9984 estimate D2E/DX2 ! ! D26 D(4,3,8,9) -179.9942 estimate D2E/DX2 ! ! D27 D(4,3,8,11) 0.0027 estimate D2E/DX2 ! ! D28 D(3,4,14,15) 0.0104 estimate D2E/DX2 ! ! D29 D(3,4,14,16) -134.2158 estimate D2E/DX2 ! ! D30 D(17,4,14,15) -122.479 estimate D2E/DX2 ! ! D31 D(17,4,14,16) 103.2948 estimate D2E/DX2 ! ! D32 D(18,4,14,15) 122.4998 estimate D2E/DX2 ! ! D33 D(18,4,14,16) -11.7264 estimate D2E/DX2 ! ! D34 D(2,7,10,9) 0.0084 estimate D2E/DX2 ! ! D35 D(2,7,10,13) 179.9987 estimate D2E/DX2 ! ! D36 D(5,7,10,9) -179.9773 estimate D2E/DX2 ! ! D37 D(5,7,10,13) 0.013 estimate D2E/DX2 ! ! D38 D(3,8,9,10) 0.0027 estimate D2E/DX2 ! ! D39 D(3,8,9,12) 179.9839 estimate D2E/DX2 ! ! D40 D(11,8,9,10) -179.9941 estimate D2E/DX2 ! ! D41 D(11,8,9,12) -0.013 estimate D2E/DX2 ! ! D42 D(8,9,10,7) -0.0078 estimate D2E/DX2 ! ! D43 D(8,9,10,13) -179.9982 estimate D2E/DX2 ! ! D44 D(12,9,10,7) -179.9892 estimate D2E/DX2 ! ! D45 D(12,9,10,13) 0.0203 estimate D2E/DX2 ! ! D46 D(4,14,15,1) -0.0015 estimate D2E/DX2 ! ! D47 D(16,14,15,1) 125.75 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.815966 -2.232859 -0.469830 2 6 0 -7.094028 -1.007738 -0.469860 3 6 0 -7.811898 0.216128 -0.469490 4 6 0 -9.233314 0.186755 -0.469336 5 1 0 -5.124955 -1.932703 -0.470103 6 1 0 -7.501928 -2.782424 0.392874 7 6 0 -5.672301 -0.978195 -0.470123 8 6 0 -7.089148 1.440854 -0.469375 9 6 0 -5.716287 1.440922 -0.469648 10 6 0 -5.000275 0.219030 -0.470107 11 1 0 -7.653604 2.385395 -0.469115 12 1 0 -5.155595 2.387253 -0.469826 13 1 0 -3.900647 0.245495 -0.470289 14 16 0 -9.904819 -1.011220 -0.469626 15 8 0 -9.188767 -2.232859 -0.469860 16 8 0 -11.055057 -0.722479 -1.645415 17 1 0 -9.558783 0.729273 0.393592 18 1 0 -9.558980 0.729801 -1.331857 19 1 0 -7.501890 -2.782489 -1.332479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422011 0.000000 3 C 2.448990 1.418868 0.000000 4 C 2.804177 2.450175 1.421719 0.000000 5 H 2.707699 2.175502 3.440514 4.622847 0.000000 6 H 1.070000 2.014994 3.135453 3.543604 2.667724 7 C 2.483844 1.422034 2.450364 3.746722 1.100306 8 C 3.744921 2.448597 1.422083 2.483991 3.903709 9 C 4.231468 2.809645 2.427284 3.733954 3.425058 10 C 3.733614 2.426677 2.811625 4.233162 2.155342 11 H 4.621107 3.438965 2.175035 2.707305 5.004002 12 H 5.331323 3.909410 3.430704 4.633571 4.320065 13 H 4.633785 3.430492 3.911361 5.332991 2.498695 14 S 2.419857 2.810793 2.426253 1.373340 4.867877 15 O 1.372801 2.426696 2.809503 2.420024 4.074882 16 O 3.762308 4.141625 3.575174 2.351301 6.165397 17 H 3.543604 3.136522 2.014903 1.070000 5.243177 18 H 3.543804 3.136570 2.014903 1.070000 5.243294 19 H 1.070000 2.014994 3.135691 3.543904 2.667517 6 7 8 9 10 6 H 0.000000 7 C 2.710635 0.000000 8 C 4.330120 2.803436 0.000000 9 C 4.665738 2.419517 1.372861 0.000000 10 C 4.001466 1.372941 2.419968 1.416225 0.000000 11 H 5.241410 3.903755 1.100349 2.155279 3.425389 12 H 5.742394 3.404883 2.152742 1.099963 2.173779 13 H 4.783572 2.153178 3.405205 2.173843 1.099946 14 S 3.107243 4.232647 3.733721 4.853535 5.056488 15 O 1.972754 3.733593 4.231379 5.055174 4.853373 16 O 4.585055 5.515503 4.668138 5.879218 6.239245 17 H 4.069725 4.331996 2.711117 4.002050 4.667581 18 H 4.420621 4.331987 2.711004 4.001923 4.667472 19 H 1.725353 2.710448 4.330350 4.665839 4.001359 11 12 13 14 15 11 H 0.000000 12 H 2.498010 0.000000 13 H 4.320169 2.482342 0.000000 14 S 4.074919 5.839927 6.134282 0.000000 15 O 4.866723 6.132855 5.840073 1.416027 0.000000 16 O 4.755255 6.771713 7.314608 1.670000 2.673241 17 H 2.667716 4.783560 5.744113 1.973373 3.107521 18 H 2.667541 4.783309 5.744005 1.973373 3.107644 19 H 5.241702 5.742430 4.783409 3.107407 1.972754 16 17 18 19 16 O 0.000000 17 H 2.916157 0.000000 18 H 2.108479 1.725449 0.000000 19 H 4.119050 4.420701 4.070357 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 -0.332157 1.708004 -0.006868 2 6 0 0.750871 0.786709 0.012670 3 6 0 0.479268 -0.600193 -0.113508 4 6 0 -0.867356 -1.033338 -0.255896 5 1 0 2.297902 2.297409 0.252026 6 1 0 -0.148047 2.392176 -0.808686 7 6 0 2.097835 1.219787 0.155190 8 6 0 1.562942 -1.520841 -0.094016 9 6 0 2.854223 -1.075811 0.044865 10 6 0 3.124722 0.308621 0.170858 11 1 0 1.343518 -2.594590 -0.192423 12 1 0 3.693642 -1.786481 0.060418 13 1 0 4.167719 0.640175 0.280911 14 16 0 -1.894022 -0.121316 -0.271206 15 8 0 -1.623384 1.262906 -0.145445 16 8 0 -2.976039 -0.853888 0.768735 17 1 0 -0.924611 -1.586391 -1.170092 18 1 0 -1.064538 -1.715119 0.544849 19 1 0 -0.287940 2.264092 0.906210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4388329 0.7513328 0.5977118 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 347.4938436170 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=1902639. 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) = 0.177139649981 A.U. after 23 cycles NFock= 22 Conv=0.36D-08 -V/T= 1.0051 ********************************************************************** 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 -- -1.30345 -1.16239 -1.12615 -1.04725 -0.99304 Alpha occ. eigenvalues -- -0.92065 -0.89621 -0.83591 -0.80617 -0.70831 Alpha occ. eigenvalues -- -0.68922 -0.67041 -0.65601 -0.60800 -0.60232 Alpha occ. eigenvalues -- -0.58341 -0.56065 -0.55166 -0.51863 -0.50920 Alpha occ. eigenvalues -- -0.48780 -0.47030 -0.45382 -0.44866 -0.38450 Alpha occ. eigenvalues -- -0.36591 -0.35670 -0.34114 -0.27203 Alpha virt. eigenvalues -- -0.02012 -0.01505 0.01172 0.04733 0.06689 Alpha virt. eigenvalues -- 0.07879 0.10315 0.10907 0.13322 0.13951 Alpha virt. eigenvalues -- 0.14671 0.14782 0.15051 0.15375 0.16686 Alpha virt. eigenvalues -- 0.17964 0.18034 0.18540 0.19033 0.19932 Alpha virt. eigenvalues -- 0.19951 0.20173 0.20633 0.27816 0.30065 Alpha virt. eigenvalues -- 0.30254 0.32184 0.32909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.129678 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.087253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.916198 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.807349 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.843817 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836940 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 4.139786 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.182229 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.121198 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.140435 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840110 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845635 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.844045 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.688596 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.449345 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.876781 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.716607 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.692875 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.841126 Mulliken charges: 1 1 C -0.129678 2 C -0.087253 3 C 0.083802 4 C -0.807349 5 H 0.156183 6 H 0.163060 7 C -0.139786 8 C -0.182229 9 C -0.121198 10 C -0.140435 11 H 0.159890 12 H 0.154365 13 H 0.155955 14 S 1.311404 15 O -0.449345 16 O -0.876781 17 H 0.283393 18 H 0.307125 19 H 0.158874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.192257 2 C -0.087253 3 C 0.083802 4 C -0.216831 7 C 0.016398 8 C -0.022339 9 C 0.033168 10 C 0.015521 14 S 1.311404 15 O -0.449345 16 O -0.876781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.6140 Y= 0.9358 Z= -2.9411 Tot= 8.2157 N-N= 3.474938436170D+02 E-N=-6.211779592715D+02 KE=-3.479569214897D+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 0.049517417 -0.065726338 -0.009942956 2 6 0.027000120 0.081235946 0.000115425 3 6 0.105367850 0.006694123 0.000773536 4 6 0.167835152 0.300155987 -0.001092610 5 1 -0.001911497 0.004363925 -0.000087667 6 1 0.002658456 -0.022238888 0.023926740 7 6 -0.011869103 -0.015052817 0.000351292 8 6 -0.018252744 -0.001231653 0.000392270 9 6 0.017554386 -0.000661695 0.000016224 10 6 0.007893877 0.015515379 0.000096372 11 1 0.003144675 -0.003747015 -0.000238675 12 1 -0.002448098 -0.003956922 -0.000080594 13 1 -0.004726389 -0.000198271 -0.000092339 14 16 -0.418475506 -0.235770886 -0.034889172 15 8 0.038014167 -0.108793853 -0.000110974 16 8 0.063760570 -0.022548567 0.050842127 17 1 -0.016426285 0.041349278 0.038425729 18 1 -0.014603684 0.053086806 -0.044281859 19 1 0.005966635 -0.022474540 -0.024122869 ------------------------------------------------------------------- Cartesian Forces: Max 0.418475506 RMS 0.084607165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.437253710 RMS 0.052607009 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01805 0.01815 0.01830 0.02013 0.02019 Eigenvalues --- 0.02129 0.02159 0.02196 0.02288 0.02376 Eigenvalues --- 0.04781 0.05367 0.06326 0.07520 0.08099 Eigenvalues --- 0.08337 0.12386 0.12795 0.12895 0.13333 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.20679 Eigenvalues --- 0.22000 0.22498 0.23252 0.23960 0.24552 Eigenvalues --- 0.25000 0.33644 0.33648 0.33686 0.33688 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38167 Eigenvalues --- 0.39757 0.39809 0.40400 0.41544 0.42250 Eigenvalues --- 0.42728 0.48510 0.49254 0.49830 1.07768 Eigenvalues --- 1.34245 RFO step: Lambda=-2.30317370D-01 EMin= 1.80484907D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.633 Iteration 1 RMS(Cart)= 0.04470822 RMS(Int)= 0.00063030 Iteration 2 RMS(Cart)= 0.00068798 RMS(Int)= 0.00023815 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00023815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68721 0.10505 0.00000 0.08282 0.08246 2.76967 R2 2.02201 0.03149 0.00000 0.03311 0.03311 2.05511 R3 2.59422 0.08290 0.00000 0.06760 0.06768 2.66190 R4 2.02201 0.03274 0.00000 0.03442 0.03442 2.05643 R5 2.68127 0.02585 0.00000 0.00757 0.00705 2.68832 R6 2.68725 -0.00368 0.00000 -0.00572 -0.00577 2.68148 R7 2.68666 0.09647 0.00000 0.09845 0.09837 2.78503 R8 2.68735 -0.00385 0.00000 -0.00416 -0.00420 2.68315 R9 2.59524 0.43725 0.00000 0.17736 0.17772 2.77295 R10 2.02201 0.05695 0.00000 0.05987 0.05987 2.08187 R11 2.02201 0.06708 0.00000 0.07052 0.07052 2.09252 R12 2.07928 -0.00474 0.00000 -0.00529 -0.00529 2.07398 R13 2.59448 0.01026 0.00000 0.00928 0.00931 2.60379 R14 2.59433 0.00807 0.00000 0.00890 0.00895 2.60328 R15 2.07936 -0.00483 0.00000 -0.00540 -0.00540 2.07396 R16 2.67628 -0.01156 0.00000 -0.00848 -0.00839 2.66788 R17 2.07863 -0.00465 0.00000 -0.00520 -0.00520 2.07343 R18 2.07860 -0.00473 0.00000 -0.00528 -0.00528 2.07332 R19 2.67590 0.15768 0.00000 0.08063 0.08105 2.75696 R20 3.15584 -0.08361 0.00000 -0.08435 -0.08435 3.07149 A1 1.86869 0.00585 0.00000 0.02026 0.02020 1.88889 A2 2.10330 0.00936 0.00000 -0.02851 -0.02885 2.07445 A3 1.86869 0.00355 0.00000 0.01949 0.01955 1.88824 A4 1.86869 -0.01071 0.00000 -0.00613 -0.00597 1.86273 A5 1.87554 -0.00318 0.00000 -0.00677 -0.00703 1.86850 A6 1.86869 -0.00609 0.00000 0.00268 0.00298 1.87167 A7 2.07862 0.05307 0.00000 0.02499 0.02420 2.10282 A8 2.12407 -0.03991 0.00000 -0.02073 -0.02014 2.10393 A9 2.08050 -0.01317 0.00000 -0.00426 -0.00406 2.07644 A10 2.08061 0.02186 0.00000 0.01603 0.01553 2.09615 A11 2.07798 0.00044 0.00000 -0.00062 -0.00056 2.07743 A12 2.12459 -0.02230 0.00000 -0.01541 -0.01498 2.10961 A13 2.10235 -0.03038 0.00000 -0.00701 -0.00672 2.09563 A14 1.86892 0.00613 0.00000 -0.00286 -0.00282 1.86610 A15 1.86892 -0.00120 0.00000 -0.01541 -0.01563 1.85328 A16 1.86892 0.01327 0.00000 0.01143 0.01123 1.88014 A17 1.86892 0.02503 0.00000 0.03178 0.03178 1.90070 A18 1.87569 -0.01265 0.00000 -0.02078 -0.02101 1.85467 A19 2.07068 -0.00447 0.00000 -0.00185 -0.00177 2.06890 A20 2.10307 0.01000 0.00000 0.00542 0.00528 2.10834 A21 2.10944 -0.00553 0.00000 -0.00358 -0.00350 2.10594 A22 2.10398 0.00514 0.00000 0.00365 0.00354 2.10752 A23 2.06981 -0.00176 0.00000 -0.00051 -0.00046 2.06935 A24 2.10940 -0.00338 0.00000 -0.00314 -0.00308 2.10631 A25 2.10080 -0.00243 0.00000 -0.00255 -0.00255 2.09825 A26 2.10573 0.00112 0.00000 0.00112 0.00112 2.10685 A27 2.07666 0.00131 0.00000 0.00143 0.00142 2.07808 A28 2.10005 0.00003 0.00000 -0.00165 -0.00166 2.09839 A29 2.10635 -0.00010 0.00000 0.00068 0.00069 2.10704 A30 2.07679 0.00008 0.00000 0.00097 0.00097 2.07776 A31 2.10053 -0.08338 0.00000 -0.05999 -0.05940 2.04113 A32 1.75799 0.03566 0.00000 0.02583 0.02489 1.78289 A33 2.09133 0.01091 0.00000 -0.00514 -0.00553 2.08579 A34 2.10096 0.02947 0.00000 0.05451 0.05517 2.15613 D1 -2.13769 0.00011 0.00000 0.00557 0.00574 -2.13195 D2 1.00380 0.00082 0.00000 0.00656 0.00678 1.01057 D3 0.00035 -0.00248 0.00000 -0.00583 -0.00594 -0.00559 D4 -3.14135 -0.00177 0.00000 -0.00485 -0.00491 3.13693 D5 2.13839 -0.00076 0.00000 -0.00579 -0.00604 2.13234 D6 -1.00331 -0.00005 0.00000 -0.00481 -0.00501 -1.00832 D7 -0.00024 -0.00040 0.00000 0.00325 0.00323 0.00298 D8 2.13780 0.00500 0.00000 0.00456 0.00462 2.14242 D9 -2.13828 -0.00677 0.00000 -0.00489 -0.00491 -2.14319 D10 -0.00019 0.00024 0.00000 -0.00065 -0.00065 -0.00084 D11 3.14148 0.00105 0.00000 0.00170 0.00179 -3.13992 D12 3.14150 -0.00046 0.00000 -0.00160 -0.00167 3.13983 D13 -0.00001 0.00035 0.00000 0.00075 0.00078 0.00076 D14 -0.00021 -0.00055 0.00000 -0.00074 -0.00078 -0.00099 D15 -3.14156 -0.00076 0.00000 -0.00109 -0.00113 3.14049 D16 3.14128 0.00017 0.00000 0.00024 0.00024 3.14152 D17 -0.00007 -0.00004 0.00000 -0.00010 -0.00011 -0.00019 D18 -0.00007 0.00502 0.00000 0.00989 0.01004 0.00997 D19 2.13777 0.00629 0.00000 0.01786 0.01798 2.15575 D20 -2.13791 -0.00590 0.00000 -0.01489 -0.01469 -2.15261 D21 3.14145 0.00419 0.00000 0.00747 0.00754 -3.13419 D22 -1.00390 0.00546 0.00000 0.01545 0.01549 -0.98841 D23 1.00360 -0.00673 0.00000 -0.01730 -0.01718 0.98642 D24 0.00003 -0.00043 0.00000 -0.00092 -0.00096 -0.00093 D25 3.14156 -0.00047 0.00000 -0.00121 -0.00124 3.14033 D26 -3.14149 0.00040 0.00000 0.00149 0.00151 -3.13999 D27 0.00005 0.00036 0.00000 0.00120 0.00123 0.00128 D28 0.00018 -0.00801 0.00000 -0.01266 -0.01238 -0.01220 D29 -2.34251 0.01027 0.00000 0.01885 0.01901 -2.32350 D30 -2.13766 -0.00584 0.00000 -0.01375 -0.01351 -2.15117 D31 1.80283 0.01244 0.00000 0.01777 0.01788 1.82071 D32 2.13803 -0.00975 0.00000 -0.01066 -0.01052 2.12751 D33 -0.20466 0.00852 0.00000 0.02086 0.02087 -0.18379 D34 0.00015 -0.00020 0.00000 -0.00038 -0.00039 -0.00025 D35 3.14157 0.00010 0.00000 0.00022 0.00023 -3.14139 D36 -3.14120 -0.00042 0.00000 -0.00074 -0.00076 3.14123 D37 0.00023 -0.00012 0.00000 -0.00013 -0.00014 0.00009 D38 0.00005 0.00019 0.00000 0.00045 0.00046 0.00051 D39 3.14131 0.00004 0.00000 0.00001 0.00002 3.14133 D40 -3.14149 0.00023 0.00000 0.00074 0.00075 -3.14074 D41 -0.00023 0.00008 0.00000 0.00030 0.00030 0.00007 D42 -0.00014 0.00013 0.00000 0.00021 0.00022 0.00009 D43 -3.14156 -0.00017 0.00000 -0.00038 -0.00039 3.14124 D44 -3.14140 0.00028 0.00000 0.00065 0.00066 -3.14075 D45 0.00035 -0.00001 0.00000 0.00005 0.00005 0.00040 D46 -0.00003 0.00573 0.00000 0.00610 0.00589 0.00587 D47 2.19475 -0.01828 0.00000 -0.02562 -0.02485 2.16991 Item Value Threshold Converged? Maximum Force 0.437254 0.000450 NO RMS Force 0.052607 0.000300 NO Maximum Displacement 0.182032 0.001800 NO RMS Displacement 0.044467 0.001200 NO Predicted change in Energy=-1.103651D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.796551 -2.276188 -0.476533 2 6 0 -7.078693 -0.998387 -0.471315 3 6 0 -7.794086 0.231247 -0.469147 4 6 0 -9.267853 0.228938 -0.473221 5 1 0 -5.115289 -1.920957 -0.471104 6 1 0 -7.485667 -2.844542 0.396979 7 6 0 -5.660036 -0.968190 -0.469482 8 6 0 -7.067445 1.451082 -0.466164 9 6 0 -5.689847 1.450367 -0.464260 10 6 0 -4.979874 0.230094 -0.465882 11 1 0 -7.626992 2.395219 -0.465724 12 1 0 -5.128964 2.393385 -0.462203 13 1 0 -3.882943 0.252010 -0.464661 14 16 0 -10.001146 -1.042068 -0.466869 15 8 0 -9.205115 -2.264667 -0.472455 16 8 0 -11.109768 -0.803288 -1.631233 17 1 0 -9.591812 0.807449 0.406594 18 1 0 -9.574978 0.815836 -1.360561 19 1 0 -7.481181 -2.839393 -1.352634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465648 0.000000 3 C 2.507448 1.422600 0.000000 4 C 2.905236 2.509731 1.473774 0.000000 5 H 2.704696 2.169352 3.436268 4.676092 0.000000 6 H 1.087519 2.080349 3.210261 3.657829 2.687986 7 C 2.505116 1.418980 2.448024 3.801246 1.097505 8 C 3.797926 2.449500 1.419864 2.517038 3.896355 9 C 4.280837 2.815197 2.431892 3.780753 3.419940 10 C 3.770309 2.431920 2.814214 4.287985 2.155316 11 H 4.674497 3.437619 2.170417 2.717583 4.993802 12 H 5.377838 3.912242 3.431874 4.670691 4.314373 13 H 4.659212 3.431670 3.911201 5.384966 2.498101 14 S 2.526537 2.922783 2.548029 1.467384 4.964279 15 O 1.408618 2.474902 2.867159 2.494394 4.104243 16 O 3.805283 4.199171 3.662575 2.408139 6.207162 17 H 3.675826 3.216758 2.081046 1.101680 5.315431 18 H 3.674905 3.211480 2.075558 1.107316 5.307542 19 H 1.088214 2.080390 3.210496 3.657898 2.686645 6 7 8 9 10 6 H 0.000000 7 C 2.757605 0.000000 8 C 4.401399 2.798872 0.000000 9 C 4.734231 2.418746 1.377599 0.000000 10 C 4.059177 1.377867 2.418421 1.411783 0.000000 11 H 5.312187 3.896339 1.097493 2.155291 3.419796 12 H 5.807592 3.403274 2.155379 1.097213 2.168425 13 H 4.828114 2.155683 3.402768 2.168171 1.097151 14 S 3.212909 4.341740 3.849987 4.979913 5.179920 15 O 2.012131 3.774712 4.286777 5.114553 4.906785 16 O 4.627577 5.574625 4.772834 5.984674 6.324676 17 H 4.215801 4.402189 2.747435 4.049328 4.729115 18 H 4.566458 4.393580 2.737007 4.037354 4.717894 19 H 1.749627 2.756434 4.400588 4.732877 4.057661 11 12 13 14 15 11 H 0.000000 12 H 2.498031 0.000000 13 H 4.314076 2.477511 0.000000 14 S 4.177505 5.961587 6.253564 0.000000 15 O 4.919864 6.189714 5.887210 1.458919 0.000000 16 O 4.870174 6.881523 7.396050 1.625362 2.665726 17 H 2.672540 4.815289 5.801619 2.085954 3.218720 18 H 2.662674 4.802369 5.789629 2.105258 3.227233 19 H 5.311218 5.805838 4.826239 3.219500 2.019152 16 17 18 19 16 O 0.000000 17 H 3.008555 0.000000 18 H 2.247311 1.767255 0.000000 19 H 4.170130 4.566081 4.212451 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 -0.319233 1.748228 -0.007434 2 6 0 0.782960 0.782317 0.010187 3 6 0 0.522966 -0.611495 -0.105926 4 6 0 -0.861996 -1.096018 -0.244228 5 1 0 2.317805 2.299067 0.233362 6 1 0 -0.148569 2.444157 -0.825513 7 6 0 2.125332 1.222242 0.144375 8 6 0 1.613827 -1.520073 -0.083121 9 6 0 2.907303 -1.064589 0.048155 10 6 0 3.165384 0.318656 0.162860 11 1 0 1.404474 -2.593737 -0.172048 12 1 0 3.749787 -1.767285 0.065950 13 1 0 4.202835 0.660150 0.266865 14 16 0 -1.975495 -0.140831 -0.275096 15 8 0 -1.637697 1.272745 -0.148046 16 8 0 -3.028524 -0.809092 0.767190 17 1 0 -0.903067 -1.689103 -1.171731 18 1 0 -1.024017 -1.809090 0.587293 19 1 0 -0.280812 2.324312 0.914988 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3965782 0.7217143 0.5763211 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8284011982 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 Reactant Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004496 -0.000219 -0.000731 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.609520146314E-01 A.U. after 18 cycles NFock= 17 Conv=0.60D-08 -V/T= 1.0018 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 0.030111159 -0.029480577 -0.009448437 2 6 0.002478615 0.048290827 0.000194473 3 6 0.048594176 -0.006584314 0.000669140 4 6 0.132409474 0.200181472 -0.005542084 5 1 -0.001012056 0.003283352 -0.000062434 6 1 -0.001814119 -0.011630010 0.013301989 7 6 -0.012503984 -0.013130966 0.000201657 8 6 -0.018314638 -0.003699697 0.000359925 9 6 0.013257700 -0.001183737 0.000015627 10 6 0.005820368 0.011874952 0.000103161 11 1 0.002564688 -0.002662463 -0.000171231 12 1 -0.002196285 -0.002723769 -0.000064932 13 1 -0.003538410 -0.000568036 -0.000066137 14 16 -0.301389841 -0.137508580 -0.032748898 15 8 0.057502265 -0.076839332 0.000770324 16 8 0.060157982 -0.015756499 0.047533179 17 1 -0.007090085 0.022142461 0.016276877 18 1 -0.005684607 0.027413932 -0.018067718 19 1 0.000647599 -0.011419018 -0.013254480 ------------------------------------------------------------------- Cartesian Forces: Max 0.301389841 RMS 0.058342231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.276434537 RMS 0.033121641 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.16D-01 DEPred=-1.10D-01 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D-01 9.1832D-01 Trust test= 1.05D+00 RLast= 3.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07549670 RMS(Int)= 0.01521381 Iteration 2 RMS(Cart)= 0.01937275 RMS(Int)= 0.00136320 Iteration 3 RMS(Cart)= 0.00014962 RMS(Int)= 0.00135880 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00135880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76967 0.04603 0.16492 0.00000 0.16297 2.93265 R2 2.05511 0.01624 0.06621 0.00000 0.06621 2.12132 R3 2.66190 0.03160 0.13537 0.00000 0.13588 2.79778 R4 2.05643 0.01677 0.06884 0.00000 0.06884 2.12527 R5 2.68832 0.00433 0.01411 0.00000 0.01131 2.69963 R6 2.68148 -0.00641 -0.01154 0.00000 -0.01181 2.66967 R7 2.78503 0.03249 0.19674 0.00000 0.19621 2.98124 R8 2.68315 -0.00759 -0.00839 0.00000 -0.00858 2.67458 R9 2.77295 0.27643 0.35543 0.00000 0.35729 3.13024 R10 2.08187 0.02671 0.11973 0.00000 0.11973 2.20161 R11 2.09252 0.03059 0.14103 0.00000 0.14103 2.23356 R12 2.07398 -0.00335 -0.01059 0.00000 -0.01059 2.06340 R13 2.60379 0.00716 0.01862 0.00000 0.01881 2.62260 R14 2.60328 0.00611 0.01791 0.00000 0.01819 2.62147 R15 2.07396 -0.00360 -0.01080 0.00000 -0.01080 2.06316 R16 2.66788 -0.00870 -0.01679 0.00000 -0.01632 2.65157 R17 2.07343 -0.00346 -0.01039 0.00000 -0.01039 2.06304 R18 2.07332 -0.00355 -0.01056 0.00000 -0.01056 2.06275 R19 2.75696 0.11404 0.16211 0.00000 0.16428 2.92124 R20 3.07149 -0.07740 -0.16871 0.00000 -0.16871 2.90278 A1 1.88889 0.00479 0.04040 0.00000 0.03983 1.92872 A2 2.07445 0.00623 -0.05769 0.00000 -0.05950 2.01495 A3 1.88824 0.00255 0.03909 0.00000 0.03939 1.92763 A4 1.86273 -0.00880 -0.01193 0.00000 -0.01083 1.85190 A5 1.86850 -0.00064 -0.01406 0.00000 -0.01565 1.85286 A6 1.87167 -0.00487 0.00596 0.00000 0.00769 1.87936 A7 2.10282 0.03503 0.04841 0.00000 0.04405 2.14687 A8 2.10393 -0.02884 -0.04028 0.00000 -0.03698 2.06695 A9 2.07644 -0.00619 -0.00812 0.00000 -0.00708 2.06936 A10 2.09615 0.01666 0.03107 0.00000 0.02812 2.12426 A11 2.07743 0.00222 -0.00111 0.00000 -0.00071 2.07672 A12 2.10961 -0.01889 -0.02996 0.00000 -0.02743 2.08218 A13 2.09563 -0.01794 -0.01344 0.00000 -0.01199 2.08365 A14 1.86610 0.00414 -0.00564 0.00000 -0.00529 1.86081 A15 1.85328 -0.00065 -0.03127 0.00000 -0.03251 1.82077 A16 1.88014 0.00776 0.02245 0.00000 0.02139 1.90153 A17 1.90070 0.01513 0.06357 0.00000 0.06356 1.96426 A18 1.85467 -0.00840 -0.04203 0.00000 -0.04337 1.81131 A19 2.06890 -0.00204 -0.00355 0.00000 -0.00315 2.06576 A20 2.10834 0.00563 0.01056 0.00000 0.00975 2.11809 A21 2.10594 -0.00359 -0.00701 0.00000 -0.00660 2.09934 A22 2.10752 0.00268 0.00709 0.00000 0.00646 2.11398 A23 2.06935 -0.00046 -0.00092 0.00000 -0.00061 2.06874 A24 2.10631 -0.00222 -0.00617 0.00000 -0.00585 2.10046 A25 2.09825 -0.00276 -0.00509 0.00000 -0.00505 2.09320 A26 2.10685 0.00087 0.00224 0.00000 0.00222 2.10907 A27 2.07808 0.00189 0.00285 0.00000 0.00283 2.08091 A28 2.09839 -0.00158 -0.00332 0.00000 -0.00337 2.09502 A29 2.10704 0.00027 0.00138 0.00000 0.00140 2.10844 A30 2.07776 0.00130 0.00195 0.00000 0.00197 2.07973 A31 2.04113 -0.05816 -0.11881 0.00000 -0.11506 1.92607 A32 1.78289 0.01997 0.04979 0.00000 0.04429 1.82718 A33 2.08579 0.00782 -0.01107 0.00000 -0.01306 2.07273 A34 2.15613 0.01811 0.11033 0.00000 0.11382 2.26995 D1 -2.13195 0.00095 0.01148 0.00000 0.01257 -2.11937 D2 1.01057 0.00180 0.01355 0.00000 0.01488 1.02546 D3 -0.00559 -0.00234 -0.01188 0.00000 -0.01243 -0.01803 D4 3.13693 -0.00149 -0.00982 0.00000 -0.01012 3.12681 D5 2.13234 -0.00214 -0.01209 0.00000 -0.01348 2.11886 D6 -1.00832 -0.00129 -0.01002 0.00000 -0.01117 -1.01949 D7 0.00298 -0.00077 0.00645 0.00000 0.00649 0.00947 D8 2.14242 0.00265 0.00924 0.00000 0.00976 2.15217 D9 -2.14319 -0.00458 -0.00981 0.00000 -0.00975 -2.15294 D10 -0.00084 0.00032 -0.00131 0.00000 -0.00136 -0.00221 D11 -3.13992 0.00122 0.00359 0.00000 0.00405 -3.13586 D12 3.13983 -0.00053 -0.00334 0.00000 -0.00369 3.13614 D13 0.00076 0.00037 0.00155 0.00000 0.00172 0.00249 D14 -0.00099 -0.00064 -0.00155 0.00000 -0.00170 -0.00268 D15 3.14049 -0.00084 -0.00227 0.00000 -0.00247 3.13803 D16 3.14152 0.00018 0.00049 0.00000 0.00048 -3.14118 D17 -0.00019 -0.00002 -0.00023 0.00000 -0.00029 -0.00047 D18 0.00997 0.00401 0.02007 0.00000 0.02080 0.03077 D19 2.15575 0.00509 0.03596 0.00000 0.03655 2.19230 D20 -2.15261 -0.00290 -0.02939 0.00000 -0.02827 -2.18087 D21 -3.13419 0.00313 0.01509 0.00000 0.01541 -3.11878 D22 -0.98841 0.00420 0.03098 0.00000 0.03116 -0.95725 D23 0.98642 -0.00379 -0.03437 0.00000 -0.03366 0.95276 D24 -0.00093 -0.00047 -0.00192 0.00000 -0.00211 -0.00304 D25 3.14033 -0.00045 -0.00247 0.00000 -0.00260 3.13772 D26 -3.13999 0.00038 0.00301 0.00000 0.00310 -3.13689 D27 0.00128 0.00040 0.00246 0.00000 0.00260 0.00387 D28 -0.01220 -0.00614 -0.02476 0.00000 -0.02297 -0.03517 D29 -2.32350 0.00959 0.03802 0.00000 0.03884 -2.28465 D30 -2.15117 -0.00532 -0.02703 0.00000 -0.02562 -2.17680 D31 1.82071 0.01041 0.03575 0.00000 0.03619 1.85690 D32 2.12751 -0.00727 -0.02103 0.00000 -0.02009 2.10742 D33 -0.18379 0.00846 0.04175 0.00000 0.04172 -0.14207 D34 -0.00025 -0.00023 -0.00079 0.00000 -0.00084 -0.00108 D35 -3.14139 0.00007 0.00045 0.00000 0.00047 -3.14092 D36 3.14123 -0.00044 -0.00152 0.00000 -0.00162 3.13961 D37 0.00009 -0.00014 -0.00028 0.00000 -0.00032 -0.00023 D38 0.00051 0.00022 0.00093 0.00000 0.00099 0.00150 D39 3.14133 0.00008 0.00004 0.00000 0.00009 3.14142 D40 -3.14074 0.00020 0.00149 0.00000 0.00150 -3.13924 D41 0.00007 0.00006 0.00060 0.00000 0.00060 0.00067 D42 0.00009 0.00013 0.00044 0.00000 0.00049 0.00058 D43 3.14124 -0.00016 -0.00078 0.00000 -0.00079 3.14044 D44 -3.14075 0.00027 0.00132 0.00000 0.00138 -3.13936 D45 0.00040 -0.00002 0.00010 0.00000 0.00009 0.00050 D46 0.00587 0.00471 0.01179 0.00000 0.01050 0.01637 D47 2.16991 -0.01680 -0.04969 0.00000 -0.04506 2.12485 Item Value Threshold Converged? Maximum Force 0.276435 0.000450 NO RMS Force 0.033122 0.000300 NO Maximum Displacement 0.366699 0.001800 NO RMS Displacement 0.087446 0.001200 NO Predicted change in Energy=-6.342231D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.755934 -2.361215 -0.491027 2 6 0 -7.047907 -0.980354 -0.474176 3 6 0 -7.758899 0.258724 -0.468966 4 6 0 -9.335600 0.310137 -0.483101 5 1 0 -5.095531 -1.897795 -0.471943 6 1 0 -7.454080 -2.968879 0.403267 7 6 0 -5.635546 -0.948788 -0.467537 8 6 0 -7.026452 1.469755 -0.460462 9 6 0 -5.639247 1.468665 -0.453542 10 6 0 -4.940053 0.252137 -0.456752 11 1 0 -7.577337 2.412362 -0.460234 12 1 0 -5.078862 2.405558 -0.447153 13 1 0 -3.848589 0.265993 -0.452322 14 16 0 -10.195195 -1.105633 -0.460151 15 8 0 -9.235749 -2.317585 -0.477455 16 8 0 -11.219639 -0.957772 -1.595146 17 1 0 -9.655861 0.962004 0.427844 18 1 0 -9.597789 0.984356 -1.417813 19 1 0 -7.439970 -2.953722 -1.393205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551890 0.000000 3 C 2.620034 1.428584 0.000000 4 C 3.103471 2.626593 1.577602 0.000000 5 H 2.700530 2.157191 3.426968 4.780510 0.000000 6 H 1.122557 2.211134 3.357250 3.883003 2.734221 7 C 2.547851 1.412729 2.442686 3.908393 1.091902 8 C 3.899924 2.450241 1.415326 2.584065 3.881878 9 C 4.376043 2.825322 2.440721 3.873769 3.410135 10 C 3.841871 2.441800 2.818880 4.396009 2.155600 11 H 4.777016 3.433805 2.161295 2.740686 4.973625 12 H 5.467245 3.916921 3.433944 4.744671 4.303457 13 H 4.708616 3.433583 3.910352 5.487275 2.497445 14 S 2.743617 3.149812 2.792327 1.656453 5.160836 15 O 1.480520 2.564147 2.969600 2.629624 4.161449 16 O 3.896920 4.319773 3.837299 2.528605 6.296819 17 H 3.936729 3.374585 2.212993 1.165040 5.457534 18 H 3.929912 3.354465 2.192799 1.181948 5.428793 19 H 1.124643 2.211902 3.357937 3.882587 2.731318 6 7 8 9 10 6 H 0.000000 7 C 2.854143 0.000000 8 C 4.542066 2.789985 0.000000 9 C 4.870271 2.417497 1.387223 0.000000 10 C 4.175513 1.387821 2.415713 1.403148 0.000000 11 H 5.451475 3.881744 1.091779 2.155644 3.409084 12 H 5.937125 3.400287 2.160789 1.091714 2.157912 13 H 4.918943 2.160819 3.398223 2.157053 1.091560 14 S 3.425038 4.562352 4.083327 5.232946 5.427713 15 O 2.091459 3.851644 4.384658 5.222173 5.005687 16 O 4.713559 5.696813 4.976265 6.191255 6.495616 17 H 4.505584 4.540459 2.821470 4.143276 4.850286 18 H 4.851792 4.509927 2.786379 4.102978 4.811891 19 H 1.796592 2.851766 4.539621 4.866527 4.171818 11 12 13 14 15 11 H 0.000000 12 H 2.498518 0.000000 13 H 4.302386 2.468063 0.000000 14 S 4.385142 6.205280 6.493137 0.000000 15 O 5.012287 6.291955 5.974697 1.545853 0.000000 16 O 5.090402 7.095000 7.558838 1.536086 2.652196 17 H 2.685607 4.878359 5.914688 2.313988 3.428084 18 H 2.652996 4.835566 5.873800 2.375302 3.452268 19 H 5.448318 5.932262 4.914249 3.446344 2.113786 16 17 18 19 16 O 0.000000 17 H 3.197410 0.000000 18 H 2.536475 1.846705 0.000000 19 H 4.279077 4.853793 4.490573 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 -0.288583 1.829834 -0.006339 2 6 0 0.848889 0.774201 0.006350 3 6 0 0.607981 -0.630584 -0.090570 4 6 0 -0.852059 -1.214837 -0.216109 5 1 0 2.363132 2.298706 0.197209 6 1 0 -0.147564 2.549717 -0.856054 7 6 0 2.182896 1.224344 0.122963 8 6 0 1.709511 -1.518864 -0.063407 9 6 0 3.008791 -1.046576 0.051491 10 6 0 3.246526 0.333131 0.144850 11 1 0 1.516591 -2.591123 -0.134297 12 1 0 3.855093 -1.735913 0.072145 13 1 0 4.273776 0.690859 0.235915 14 16 0 -2.140477 -0.175791 -0.280910 15 8 0 -1.658493 1.287226 -0.150780 16 8 0 -3.133669 -0.721708 0.755963 17 1 0 -0.860855 -1.888179 -1.166819 18 1 0 -0.936135 -1.985873 0.675763 19 1 0 -0.262820 2.446427 0.933859 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3145539 0.6676447 0.5366030 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 337.1304570692 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 Reactant Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.008077 -0.000531 -0.000719 Ang= 0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.301808266461E-01 A.U. after 18 cycles NFock= 17 Conv=0.83D-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 0.001618071 0.019484538 -0.006953231 2 6 -0.026406011 0.000497914 -0.000304386 3 6 -0.024063652 -0.019965380 0.000142416 4 6 0.085185343 0.092777705 -0.007666861 5 1 0.000791490 0.001155791 -0.000023024 6 1 -0.009225880 0.007240175 -0.004736975 7 6 -0.012746926 -0.009399624 0.000015532 8 6 -0.017476531 -0.007839637 0.000287949 9 6 0.004832768 -0.001881515 -0.000016664 10 6 0.001760436 0.004746750 0.000054738 11 1 0.001366893 -0.000465628 -0.000048692 12 1 -0.001678942 -0.000266291 -0.000026564 13 1 -0.001128527 -0.001340445 -0.000020525 14 16 -0.117073164 -0.025195376 -0.020491354 15 8 0.072564118 -0.036673796 0.002287503 16 8 0.039881075 -0.004518948 0.028810894 17 1 0.006407535 -0.011408560 -0.018211025 18 1 0.004031149 -0.014876230 0.021518134 19 1 -0.008639244 0.007928556 0.005382137 ------------------------------------------------------------------- Cartesian Forces: Max 0.117073164 RMS 0.027801536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072032983 RMS 0.013706672 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01815 0.01826 0.02012 0.02021 Eigenvalues --- 0.02128 0.02159 0.02200 0.02289 0.02400 Eigenvalues --- 0.04685 0.05467 0.06482 0.07953 0.08271 Eigenvalues --- 0.08542 0.12312 0.12442 0.12890 0.13018 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.19051 Eigenvalues --- 0.22000 0.22510 0.23140 0.23991 0.24521 Eigenvalues --- 0.24907 0.33601 0.33646 0.33671 0.33687 Eigenvalues --- 0.34985 0.37230 0.37230 0.37231 0.38140 Eigenvalues --- 0.39236 0.39818 0.40690 0.42015 0.42561 Eigenvalues --- 0.45032 0.48503 0.49806 0.52170 0.67905 Eigenvalues --- 1.15009 RFO step: Lambda=-3.90570575D-02 EMin= 1.80538753D-02 Quartic linear search produced a step of 0.15301. Iteration 1 RMS(Cart)= 0.04071517 RMS(Int)= 0.00160164 Iteration 2 RMS(Cart)= 0.00175649 RMS(Int)= 0.00082506 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00082506 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93265 -0.03351 0.02494 -0.07928 -0.05497 2.87768 R2 2.12132 -0.01017 0.01013 -0.02301 -0.01288 2.10844 R3 2.79778 -0.03879 0.02079 -0.06812 -0.04726 2.75052 R4 2.12527 -0.01092 0.01053 -0.02484 -0.01431 2.11096 R5 2.69963 -0.02330 0.00173 -0.06855 -0.06753 2.63210 R6 2.66967 -0.01007 -0.00181 -0.02692 -0.02876 2.64091 R7 2.98124 -0.05209 0.03002 -0.10785 -0.07794 2.90330 R8 2.67458 -0.01382 -0.00131 -0.03502 -0.03633 2.63825 R9 3.13024 0.07203 0.05467 0.08347 0.13873 3.26897 R10 2.20161 -0.02238 0.01832 -0.05175 -0.03343 2.16817 R11 2.23356 -0.02640 0.02158 -0.06073 -0.03915 2.19440 R12 2.06340 -0.00061 -0.00162 -0.00236 -0.00398 2.05941 R13 2.62260 0.00138 0.00288 0.00547 0.00835 2.63095 R14 2.62147 0.00173 0.00278 0.00665 0.00947 2.63094 R15 2.06316 -0.00109 -0.00165 -0.00376 -0.00541 2.05775 R16 2.65157 -0.00331 -0.00250 -0.00429 -0.00675 2.64482 R17 2.06304 -0.00109 -0.00159 -0.00374 -0.00533 2.05771 R18 2.06275 -0.00115 -0.00162 -0.00390 -0.00552 2.05723 R19 2.92124 0.04324 0.02514 0.05503 0.08075 3.00199 R20 2.90278 -0.04832 -0.02581 -0.12862 -0.15444 2.74835 A1 1.92872 0.00073 0.00609 0.01412 0.01944 1.94817 A2 2.01495 0.00896 -0.00910 -0.00011 -0.00967 2.00528 A3 1.92763 -0.00087 0.00603 0.01736 0.02310 1.95074 A4 1.85190 -0.00805 -0.00166 -0.04273 -0.04424 1.80766 A5 1.85286 0.00456 -0.00239 0.03826 0.03460 1.88745 A6 1.87936 -0.00587 0.00118 -0.02598 -0.02440 1.85496 A7 2.14687 0.01315 0.00674 0.01928 0.02491 2.17177 A8 2.06695 -0.01566 -0.00566 -0.03283 -0.03776 2.02919 A9 2.06936 0.00251 -0.00108 0.01353 0.01282 2.08218 A10 2.12426 0.00879 0.00430 0.02116 0.02484 2.14910 A11 2.07672 0.00551 -0.00011 0.01633 0.01635 2.09307 A12 2.08218 -0.01431 -0.00420 -0.03757 -0.04135 2.04083 A13 2.08365 -0.00496 -0.00183 0.00178 0.00074 2.08439 A14 1.86081 0.00234 -0.00081 0.00345 0.00257 1.86338 A15 1.82077 0.00187 -0.00497 -0.00009 -0.00554 1.81523 A16 1.90153 0.00098 0.00327 0.00235 0.00530 1.90684 A17 1.96426 0.00148 0.00973 0.00017 0.00974 1.97400 A18 1.81131 -0.00126 -0.00664 -0.00927 -0.01597 1.79533 A19 2.06576 0.00158 -0.00048 0.01126 0.01087 2.07663 A20 2.11809 -0.00057 0.00149 -0.00803 -0.00674 2.11136 A21 2.09934 -0.00102 -0.00101 -0.00323 -0.00414 2.09519 A22 2.11398 -0.00118 0.00099 -0.00854 -0.00766 2.10632 A23 2.06874 0.00156 -0.00009 0.00975 0.00971 2.07846 A24 2.10046 -0.00039 -0.00090 -0.00121 -0.00205 2.09841 A25 2.09320 -0.00292 -0.00077 -0.00520 -0.00605 2.08715 A26 2.10907 0.00011 0.00034 -0.00482 -0.00444 2.10463 A27 2.08091 0.00280 0.00043 0.01001 0.01049 2.09140 A28 2.09502 -0.00337 -0.00052 -0.00811 -0.00875 2.08627 A29 2.10844 0.00031 0.00021 -0.00349 -0.00321 2.10523 A30 2.07973 0.00305 0.00030 0.01159 0.01196 2.09169 A31 1.92607 -0.02267 -0.01760 -0.05903 -0.07704 1.84903 A32 1.82718 0.00129 0.00678 -0.02749 -0.02514 1.80204 A33 2.07273 0.00272 -0.00200 -0.02546 -0.03209 2.04064 A34 2.26995 -0.00337 0.01742 0.01592 0.03459 2.30454 D1 -2.11937 0.00197 0.00192 0.02631 0.02883 -2.09054 D2 1.02546 0.00282 0.00228 0.03289 0.03577 1.06123 D3 -0.01803 -0.00169 -0.00190 -0.01916 -0.02123 -0.03926 D4 3.12681 -0.00085 -0.00155 -0.01258 -0.01429 3.11251 D5 2.11886 -0.00355 -0.00206 -0.04001 -0.04266 2.07620 D6 -1.01949 -0.00271 -0.00171 -0.03342 -0.03572 -1.05522 D7 0.00947 -0.00075 0.00099 0.01537 0.01639 0.02586 D8 2.15217 -0.00005 0.00149 0.00130 0.00298 2.15515 D9 -2.15294 -0.00129 -0.00149 0.01313 0.01184 -2.14110 D10 -0.00221 0.00037 -0.00021 -0.00128 -0.00167 -0.00388 D11 -3.13586 0.00123 0.00062 0.01078 0.01166 -3.12420 D12 3.13614 -0.00051 -0.00056 -0.00795 -0.00889 3.12725 D13 0.00249 0.00035 0.00026 0.00411 0.00444 0.00693 D14 -0.00268 -0.00064 -0.00026 -0.00527 -0.00548 -0.00816 D15 3.13803 -0.00080 -0.00038 -0.00676 -0.00710 3.13093 D16 -3.14118 0.00015 0.00007 0.00100 0.00105 -3.14013 D17 -0.00047 -0.00002 -0.00004 -0.00049 -0.00056 -0.00104 D18 0.03077 0.00219 0.00318 0.02552 0.02875 0.05952 D19 2.19230 0.00192 0.00559 0.03307 0.03883 2.23113 D20 -2.18087 0.00216 -0.00433 0.02405 0.01986 -2.16101 D21 -3.11878 0.00142 0.00236 0.01366 0.01604 -3.10275 D22 -0.95725 0.00115 0.00477 0.02121 0.02612 -0.93113 D23 0.95276 0.00139 -0.00515 0.01219 0.00714 0.95990 D24 -0.00304 -0.00045 -0.00032 -0.00511 -0.00544 -0.00848 D25 3.13772 -0.00035 -0.00040 -0.00497 -0.00538 3.13235 D26 -3.13689 0.00028 0.00047 0.00639 0.00680 -3.13009 D27 0.00387 0.00038 0.00040 0.00653 0.00686 0.01073 D28 -0.03517 -0.00316 -0.00351 -0.02538 -0.02734 -0.06251 D29 -2.28465 0.00699 0.00594 0.06270 0.06780 -2.21685 D30 -2.17680 -0.00345 -0.00392 -0.03361 -0.03623 -2.21303 D31 1.85690 0.00670 0.00554 0.05447 0.05891 1.91581 D32 2.10742 -0.00335 -0.00307 -0.02382 -0.02548 2.08194 D33 -0.14207 0.00681 0.00638 0.06426 0.06966 -0.07241 D34 -0.00108 -0.00022 -0.00013 -0.00221 -0.00231 -0.00339 D35 -3.14092 0.00002 0.00007 0.00037 0.00043 -3.14048 D36 3.13961 -0.00039 -0.00025 -0.00372 -0.00393 3.13567 D37 -0.00023 -0.00015 -0.00005 -0.00114 -0.00119 -0.00142 D38 0.00150 0.00020 0.00015 0.00241 0.00250 0.00401 D39 3.14142 0.00012 0.00001 0.00101 0.00100 -3.14076 D40 -3.13924 0.00010 0.00023 0.00226 0.00244 -3.13681 D41 0.00067 0.00002 0.00009 0.00086 0.00093 0.00161 D42 0.00058 0.00012 0.00008 0.00126 0.00132 0.00190 D43 3.14044 -0.00012 -0.00012 -0.00130 -0.00141 3.13903 D44 -3.13936 0.00021 0.00021 0.00265 0.00283 -3.13653 D45 0.00050 -0.00003 0.00001 0.00010 0.00009 0.00059 D46 0.01637 0.00269 0.00161 0.00577 0.00612 0.02249 D47 2.12485 -0.01299 -0.00689 -0.10201 -0.10652 2.01832 Item Value Threshold Converged? Maximum Force 0.072033 0.000450 NO RMS Force 0.013707 0.000300 NO Maximum Displacement 0.192798 0.001800 NO RMS Displacement 0.040584 0.001200 NO Predicted change in Energy=-2.189878D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.732880 -2.338012 -0.500918 2 6 0 -7.070312 -0.967206 -0.472330 3 6 0 -7.761914 0.241760 -0.461359 4 6 0 -9.295470 0.332168 -0.482066 5 1 0 -5.136982 -1.904631 -0.479330 6 1 0 -7.458009 -2.946226 0.393173 7 6 0 -5.672854 -0.955740 -0.469310 8 6 0 -7.057453 1.447083 -0.455908 9 6 0 -5.665259 1.456271 -0.451174 10 6 0 -4.966226 0.243778 -0.456772 11 1 0 -7.611895 2.384275 -0.456131 12 1 0 -5.117400 2.397290 -0.446149 13 1 0 -3.877589 0.246044 -0.455520 14 16 0 -10.233249 -1.120564 -0.431297 15 8 0 -9.187783 -2.316169 -0.464993 16 8 0 -11.117615 -0.986662 -1.578092 17 1 0 -9.598905 1.009147 0.393166 18 1 0 -9.525646 0.990856 -1.410290 19 1 0 -7.450799 -2.915518 -1.414574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522801 0.000000 3 C 2.580238 1.392850 0.000000 4 C 3.093849 2.576780 1.536358 0.000000 5 H 2.631914 2.148623 3.390808 4.721895 0.000000 6 H 1.115740 2.194521 3.314488 3.858779 2.689488 7 C 2.481004 1.397508 2.407954 3.844765 1.089795 8 C 3.845149 2.414379 1.396101 2.500487 3.862996 9 C 4.321356 2.801404 2.423036 3.800393 3.402284 10 C 3.784437 2.427736 2.795692 4.330220 2.155302 11 H 4.724049 3.394996 2.147768 2.654476 4.951812 12 H 5.409881 3.890293 3.411744 4.660717 4.302093 13 H 4.641409 3.415514 3.884332 5.418630 2.492396 14 S 2.781883 3.166919 2.822114 1.729867 5.156453 15 O 1.455510 2.510665 2.928500 2.650581 4.071677 16 O 3.800379 4.195682 3.743907 2.502159 6.149627 17 H 3.935087 3.323979 2.166480 1.147347 5.400010 18 H 3.888744 3.277566 2.138309 1.161228 5.339560 19 H 1.117073 2.197388 3.312675 3.849655 2.692642 6 7 8 9 10 6 H 0.000000 7 C 2.809393 0.000000 8 C 4.492498 2.773239 0.000000 9 C 4.827924 2.412092 1.392232 0.000000 10 C 4.136123 1.392237 2.412711 1.399578 0.000000 11 H 5.399929 3.862092 1.088915 2.156526 3.403129 12 H 5.893731 3.398805 2.160277 1.088894 2.158837 13 H 4.871372 2.160428 3.399122 2.158804 1.088640 14 S 3.422682 4.563531 4.084005 5.244712 5.440920 15 O 2.031142 3.769020 4.324402 5.161363 4.937098 16 O 4.595486 5.556597 4.864907 6.079971 6.372670 17 H 4.497601 4.474207 2.715086 4.048012 4.771782 18 H 4.798772 4.417996 2.685324 4.004885 4.717588 19 H 1.808022 2.809865 4.483976 4.819630 4.131784 11 12 13 14 15 11 H 0.000000 12 H 2.494548 0.000000 13 H 4.303146 2.482958 0.000000 14 S 4.376759 6.208657 6.500971 0.000000 15 O 4.957588 6.227766 5.896031 1.588586 0.000000 16 O 4.991201 6.981046 7.429516 1.454363 2.594384 17 H 2.561346 4.766055 5.834043 2.370190 3.458784 18 H 2.552349 4.726548 5.776407 2.432534 3.456031 19 H 5.388170 5.882901 4.866527 3.454088 2.068342 16 17 18 19 16 O 0.000000 17 H 3.189920 0.000000 18 H 2.544229 1.805037 0.000000 19 H 4.146415 4.825483 4.423207 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 -0.270699 1.808144 0.002577 2 6 0 0.828335 0.754082 0.001594 3 6 0 0.603998 -0.617566 -0.089438 4 6 0 -0.799349 -1.233731 -0.195988 5 1 0 2.308221 2.300983 0.184939 6 1 0 -0.163240 2.514938 -0.854028 7 6 0 2.138740 1.226877 0.112655 8 6 0 1.682899 -1.503142 -0.060718 9 6 0 2.987710 -1.029955 0.048250 10 6 0 3.218139 0.347820 0.134603 11 1 0 1.491268 -2.573188 -0.124086 12 1 0 3.828094 -1.722041 0.069731 13 1 0 4.236560 0.722329 0.222348 14 16 0 -2.178626 -0.194389 -0.294996 15 8 0 -1.620466 1.286083 -0.152638 16 8 0 -3.038743 -0.679336 0.772803 17 1 0 -0.785850 -1.932221 -1.106118 18 1 0 -0.849827 -1.973958 0.697302 19 1 0 -0.272177 2.404235 0.947311 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3409768 0.6816499 0.5475517 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 339.4351395975 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 Reactant Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003366 -0.001399 -0.001438 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.568386011815E-01 A.U. after 18 cycles NFock= 17 Conv=0.31D-08 -V/T= 0.9983 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010245612 0.012023125 -0.003990548 2 6 -0.011454856 -0.020254424 -0.000957121 3 6 -0.037520340 -0.005989173 -0.000301336 4 6 0.050107530 0.057047108 -0.000811341 5 1 0.001889906 0.000090156 0.000012711 6 1 -0.002915579 0.003489234 -0.002230290 7 6 0.007658019 -0.003464586 0.000236220 8 6 0.002104412 0.009343810 0.000928966 9 6 0.002030826 0.000790500 -0.000017946 10 6 0.002037052 0.001329681 -0.000040024 11 1 0.001226810 0.001658279 -0.000004033 12 1 -0.000564913 0.000402566 -0.000004081 13 1 -0.000062480 -0.000699004 0.000034528 14 16 -0.036647816 -0.007339303 0.010358905 15 8 0.040281512 -0.026089970 0.003318390 16 8 -0.004229492 -0.002480438 -0.011884037 17 1 0.002118795 -0.010552758 -0.012193480 18 1 -0.001632411 -0.014151034 0.014739226 19 1 -0.004181366 0.004846230 0.002805292 ------------------------------------------------------------------- Cartesian Forces: Max 0.057047108 RMS 0.015068920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037152794 RMS 0.007118871 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.67D-02 DEPred=-2.19D-02 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 8.4853D-01 1.0734D+00 Trust test= 1.22D+00 RLast= 3.58D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01806 0.01815 0.01826 0.02009 0.02020 Eigenvalues --- 0.02126 0.02156 0.02200 0.02286 0.02383 Eigenvalues --- 0.04624 0.05481 0.06511 0.07740 0.08462 Eigenvalues --- 0.08856 0.12238 0.12528 0.12924 0.13136 Eigenvalues --- 0.15898 0.16000 0.16000 0.16006 0.17901 Eigenvalues --- 0.21999 0.22464 0.23277 0.23875 0.24319 Eigenvalues --- 0.24791 0.32023 0.33646 0.33653 0.33687 Eigenvalues --- 0.33775 0.37229 0.37230 0.37358 0.38661 Eigenvalues --- 0.39394 0.39858 0.40658 0.41877 0.42438 Eigenvalues --- 0.44547 0.48413 0.48638 0.50581 0.63348 Eigenvalues --- 1.14744 RFO step: Lambda=-1.14406936D-02 EMin= 1.80574259D-02 Quartic linear search produced a step of 0.34790. Iteration 1 RMS(Cart)= 0.02735005 RMS(Int)= 0.00087052 Iteration 2 RMS(Cart)= 0.00072021 RMS(Int)= 0.00042224 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00042224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87768 -0.01463 -0.01912 -0.02889 -0.04821 2.82947 R2 2.10844 -0.00441 -0.00448 -0.00696 -0.01145 2.09700 R3 2.75052 -0.02277 -0.01644 -0.04145 -0.05789 2.69263 R4 2.11096 -0.00586 -0.00498 -0.01156 -0.01654 2.09442 R5 2.63210 0.00877 -0.02349 0.03158 0.00788 2.63998 R6 2.64091 0.01040 -0.01001 0.03437 0.02435 2.66526 R7 2.90330 -0.02703 -0.02712 -0.05287 -0.08001 2.82329 R8 2.63825 0.01201 -0.01264 0.04142 0.02878 2.66703 R9 3.26897 0.03715 0.04827 0.05596 0.10440 3.37338 R10 2.16817 -0.01609 -0.01163 -0.03955 -0.05118 2.11699 R11 2.19440 -0.01949 -0.01362 -0.04848 -0.06210 2.13230 R12 2.05941 0.00085 -0.00139 0.00274 0.00135 2.06076 R13 2.63095 0.00248 0.00290 0.00684 0.00974 2.64068 R14 2.63094 0.00258 0.00329 0.00754 0.01085 2.64179 R15 2.05775 0.00080 -0.00188 0.00273 0.00084 2.05860 R16 2.64482 0.00207 -0.00235 0.00524 0.00291 2.64772 R17 2.05771 0.00006 -0.00185 -0.00009 -0.00194 2.05577 R18 2.05723 -0.00006 -0.00192 -0.00057 -0.00249 2.05474 R19 3.00199 0.02611 0.02809 0.03924 0.06750 3.06950 R20 2.74835 0.01171 -0.05373 0.04150 -0.01223 2.73612 A1 1.94817 -0.00201 0.00676 -0.00651 -0.00011 1.94806 A2 2.00528 0.00823 -0.00336 0.01957 0.01598 2.02126 A3 1.95074 -0.00129 0.00804 0.00046 0.00855 1.95928 A4 1.80766 -0.00402 -0.01539 -0.01327 -0.02874 1.77892 A5 1.88745 0.00268 0.01204 0.01549 0.02681 1.91427 A6 1.85496 -0.00393 -0.00849 -0.01661 -0.02485 1.83011 A7 2.17177 0.00363 0.00866 -0.00143 0.00683 2.17861 A8 2.02919 -0.00243 -0.01314 0.00202 -0.01086 2.01833 A9 2.08218 -0.00120 0.00446 -0.00055 0.00405 2.08622 A10 2.14910 0.00262 0.00864 0.00489 0.01328 2.16238 A11 2.09307 -0.00215 0.00569 -0.01095 -0.00520 2.08787 A12 2.04083 -0.00049 -0.01438 0.00599 -0.00826 2.03257 A13 2.08439 -0.00333 0.00026 -0.00509 -0.00451 2.07987 A14 1.86338 0.00418 0.00089 0.02961 0.03042 1.89380 A15 1.81523 0.00505 -0.00193 0.03735 0.03494 1.85017 A16 1.90684 -0.00123 0.00185 -0.01613 -0.01440 1.89243 A17 1.97400 -0.00409 0.00339 -0.04837 -0.04521 1.92878 A18 1.79533 0.00041 -0.00556 0.00931 0.00264 1.79798 A19 2.07663 0.00169 0.00378 0.01316 0.01698 2.09361 A20 2.11136 0.00009 -0.00234 -0.00174 -0.00416 2.10720 A21 2.09519 -0.00179 -0.00144 -0.01141 -0.01282 2.08238 A22 2.10632 -0.00008 -0.00267 0.00000 -0.00270 2.10361 A23 2.07846 0.00200 0.00338 0.01440 0.01779 2.09625 A24 2.09841 -0.00191 -0.00071 -0.01440 -0.01510 2.08332 A25 2.08715 0.00174 -0.00210 0.00751 0.00537 2.09252 A26 2.10463 -0.00158 -0.00154 -0.00784 -0.00936 2.09527 A27 2.09140 -0.00016 0.00365 0.00032 0.00399 2.09538 A28 2.08627 0.00159 -0.00304 0.00575 0.00265 2.08892 A29 2.10523 -0.00151 -0.00112 -0.00698 -0.00808 2.09715 A30 2.09169 -0.00007 0.00416 0.00125 0.00543 2.09712 A31 1.84903 -0.00640 -0.02680 -0.00688 -0.03435 1.81468 A32 1.80204 0.00436 -0.00875 0.02724 0.01606 1.81810 A33 2.04064 -0.00256 -0.01116 -0.02907 -0.04176 1.99889 A34 2.30454 -0.00478 0.01203 -0.01134 0.00096 2.30550 D1 -2.09054 0.00001 0.01003 -0.00166 0.00863 -2.08191 D2 1.06123 0.00016 0.01244 -0.00688 0.00573 1.06696 D3 -0.03926 -0.00100 -0.00739 -0.01018 -0.01792 -0.05717 D4 3.11251 -0.00086 -0.00497 -0.01540 -0.02081 3.09170 D5 2.07620 -0.00110 -0.01484 -0.01732 -0.03237 2.04383 D6 -1.05522 -0.00095 -0.01243 -0.02254 -0.03527 -1.09049 D7 0.02586 0.00146 0.00570 0.03966 0.04570 0.07156 D8 2.15515 0.00089 0.00104 0.03355 0.03447 2.18962 D9 -2.14110 0.00061 0.00412 0.03861 0.04310 -2.09800 D10 -0.00388 -0.00041 -0.00058 -0.01330 -0.01430 -0.01818 D11 -3.12420 0.00017 0.00406 -0.00912 -0.00520 -3.12940 D12 3.12725 -0.00057 -0.00309 -0.00792 -0.01138 3.11587 D13 0.00693 0.00001 0.00154 -0.00374 -0.00227 0.00465 D14 -0.00816 -0.00008 -0.00191 0.00437 0.00255 -0.00561 D15 3.13093 -0.00005 -0.00247 0.00701 0.00469 3.13562 D16 -3.14013 0.00002 0.00037 -0.00056 -0.00021 -3.14034 D17 -0.00104 0.00006 -0.00020 0.00208 0.00194 0.00090 D18 0.05952 0.00041 0.01000 0.01081 0.02052 0.08004 D19 2.23113 -0.00006 0.01351 0.01120 0.02450 2.25563 D20 -2.16101 0.00393 0.00691 0.04717 0.05450 -2.10652 D21 -3.10275 -0.00017 0.00558 0.00655 0.01170 -3.09104 D22 -0.93113 -0.00064 0.00909 0.00694 0.01568 -0.91545 D23 0.95990 0.00335 0.00249 0.04291 0.04568 1.00559 D24 -0.00848 -0.00009 -0.00189 0.00284 0.00103 -0.00745 D25 3.13235 -0.00015 -0.00187 0.00039 -0.00148 3.13086 D26 -3.13009 0.00041 0.00236 0.00677 0.00921 -3.12089 D27 0.01073 0.00036 0.00239 0.00431 0.00670 0.01743 D28 -0.06251 0.00032 -0.00951 0.01083 0.00192 -0.06059 D29 -2.21685 0.00408 0.02359 0.03370 0.05719 -2.15966 D30 -2.21303 -0.00178 -0.01261 -0.01181 -0.02381 -2.23685 D31 1.91581 0.00198 0.02049 0.01106 0.03146 1.94727 D32 2.08194 0.00082 -0.00887 0.01442 0.00583 2.08777 D33 -0.07241 0.00458 0.02423 0.03729 0.06111 -0.01130 D34 -0.00339 -0.00008 -0.00080 0.00043 -0.00035 -0.00374 D35 -3.14048 -0.00005 0.00015 -0.00179 -0.00165 3.14105 D36 3.13567 -0.00003 -0.00137 0.00313 0.00182 3.13750 D37 -0.00142 -0.00001 -0.00041 0.00091 0.00052 -0.00090 D38 0.00401 0.00010 0.00087 -0.00023 0.00062 0.00463 D39 -3.14076 0.00003 0.00035 -0.00085 -0.00053 -3.14129 D40 -3.13681 0.00015 0.00085 0.00224 0.00309 -3.13371 D41 0.00161 0.00008 0.00032 0.00162 0.00195 0.00355 D42 0.00190 -0.00001 0.00046 -0.00135 -0.00094 0.00096 D43 3.13903 -0.00003 -0.00049 0.00083 0.00033 3.13936 D44 -3.13653 0.00007 0.00098 -0.00072 0.00023 -3.13630 D45 0.00059 0.00004 0.00003 0.00146 0.00150 0.00210 D46 0.02249 -0.00132 0.00213 -0.03836 -0.03665 -0.01417 D47 2.01832 -0.00167 -0.03706 -0.02493 -0.06017 1.95815 Item Value Threshold Converged? Maximum Force 0.037153 0.000450 NO RMS Force 0.007119 0.000300 NO Maximum Displacement 0.131592 0.001800 NO RMS Displacement 0.027346 0.001200 NO Predicted change in Energy=-8.398822D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.735955 -2.318723 -0.502800 2 6 0 -7.090586 -0.967958 -0.474320 3 6 0 -7.781524 0.246061 -0.453677 4 6 0 -9.271153 0.357480 -0.479890 5 1 0 -5.133875 -1.908817 -0.495280 6 1 0 -7.460310 -2.922297 0.386646 7 6 0 -5.680198 -0.965184 -0.478023 8 6 0 -7.060333 1.459163 -0.442510 9 6 0 -5.662368 1.454232 -0.442967 10 6 0 -4.968376 0.237185 -0.460208 11 1 0 -7.591174 2.410415 -0.436518 12 1 0 -5.114291 2.393906 -0.434031 13 1 0 -3.881090 0.228387 -0.462730 14 16 0 -10.256099 -1.129969 -0.416570 15 8 0 -9.159198 -2.327814 -0.435211 16 8 0 -11.085849 -1.056298 -1.600835 17 1 0 -9.592150 1.030627 0.356065 18 1 0 -9.522034 0.958879 -1.401078 19 1 0 -7.491678 -2.881329 -1.425936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497290 0.000000 3 C 2.565659 1.397019 0.000000 4 C 3.085355 2.551801 1.494020 0.000000 5 H 2.634179 2.171261 3.413983 4.717352 0.000000 6 H 1.109683 2.167349 3.293602 3.845383 2.686491 7 C 2.461467 1.410396 2.425548 3.826801 1.090509 8 C 3.838297 2.427518 1.411332 2.470391 3.880376 9 C 4.305638 2.812079 2.439388 3.771943 3.404723 10 C 3.767489 2.440562 2.813170 4.304504 2.152660 11 H 4.731818 3.415468 2.172777 2.653065 4.969662 12 H 5.393210 3.899935 3.424582 4.629108 4.303203 13 H 4.620535 3.425235 3.900485 5.391636 2.477533 14 S 2.787777 3.170183 2.831670 1.785114 5.181697 15 O 1.424877 2.475863 2.919445 2.687998 4.047517 16 O 3.744488 4.151984 3.732381 2.558985 6.113513 17 H 3.924443 3.307824 2.132977 1.120262 5.407526 18 H 3.839226 3.237827 2.105957 1.128367 5.319784 19 H 1.108321 2.174267 3.287836 3.814632 2.714984 6 7 8 9 10 6 H 0.000000 7 C 2.783297 0.000000 8 C 4.477128 2.789891 0.000000 9 C 4.803629 2.419735 1.397973 0.000000 10 C 4.112083 1.397390 2.422773 1.401116 0.000000 11 H 5.397458 3.879204 1.089362 2.152817 3.406253 12 H 5.868503 3.406709 2.158911 1.087868 2.161809 13 H 4.843455 2.159081 3.409223 2.162415 1.087324 14 S 3.416729 4.579280 4.113052 5.270783 5.461780 15 O 1.978656 3.736581 4.329721 5.150898 4.913536 16 O 4.536140 5.521782 4.886107 6.087492 6.355911 17 H 4.491246 4.470161 2.689138 4.032502 4.761842 18 H 4.744491 4.394742 2.688700 4.007539 4.705517 19 H 1.813316 2.802073 4.471360 4.807254 4.126114 11 12 13 14 15 11 H 0.000000 12 H 2.476940 0.000000 13 H 4.304261 2.492204 0.000000 14 S 4.431314 6.233474 6.518282 0.000000 15 O 4.990944 6.217389 5.864584 1.624307 0.000000 16 O 5.058309 6.994630 7.406365 1.447894 2.586004 17 H 2.556542 4.747000 5.824965 2.388717 3.477455 18 H 2.601068 4.735260 5.764925 2.423096 3.444837 19 H 5.384367 5.870601 4.861527 3.424632 2.017061 16 17 18 19 16 O 0.000000 17 H 3.227360 0.000000 18 H 2.558585 1.760005 0.000000 19 H 4.034773 4.784445 4.343980 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 -0.278846 1.781505 -0.000947 2 6 0 0.805388 0.748884 0.001897 3 6 0 0.595055 -0.629016 -0.091996 4 6 0 -0.755331 -1.261191 -0.186371 5 1 0 2.292547 2.319303 0.192985 6 1 0 -0.175234 2.480666 -0.856420 7 6 0 2.120505 1.245061 0.118056 8 6 0 1.699749 -1.506919 -0.063783 9 6 0 3.000770 -1.007800 0.048266 10 6 0 3.213107 0.374154 0.139057 11 1 0 1.544067 -2.583282 -0.126362 12 1 0 3.846649 -1.691551 0.068992 13 1 0 4.223076 0.766896 0.228439 14 16 0 -2.198327 -0.217092 -0.305753 15 8 0 -1.603769 1.289390 -0.181712 16 8 0 -3.027364 -0.629628 0.807310 17 1 0 -0.756986 -1.968302 -1.055266 18 1 0 -0.838836 -1.950905 0.702748 19 1 0 -0.315377 2.354494 0.947064 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3368130 0.6807635 0.5481007 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 339.5814475775 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 Reactant Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004349 -0.000035 -0.002227 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.666420634578E-01 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 0.9981 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 -0.007976537 0.003758830 -0.002633754 2 6 0.007056179 -0.002407937 -0.000686501 3 6 -0.006246415 0.000861643 -0.000412306 4 6 0.015529433 0.024182879 -0.000522407 5 1 -0.000619512 0.000374689 -0.000053735 6 1 0.002323616 -0.001035527 0.000916136 7 6 0.001885427 0.005385906 0.000566077 8 6 0.007533981 -0.000897189 0.000842326 9 6 -0.005358388 -0.001133785 -0.000061150 10 6 -0.003489869 -0.003484649 -0.000047370 11 1 0.000033580 -0.000746305 0.000056383 12 1 0.000112621 0.000336626 0.000026795 13 1 0.000293341 -0.000044883 -0.000023254 14 16 -0.009483533 -0.000963224 0.010761407 15 8 0.006785053 -0.014663298 0.004391300 16 8 -0.005191755 -0.001110624 -0.012457242 17 1 -0.000961014 -0.004087277 -0.002114869 18 1 -0.003200323 -0.004921451 0.002825907 19 1 0.000974114 0.000595575 -0.001373742 ------------------------------------------------------------------- Cartesian Forces: Max 0.024182879 RMS 0.005772203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015235979 RMS 0.002910586 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -9.80D-03 DEPred=-8.40D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 1.4270D+00 8.3223D-01 Trust test= 1.17D+00 RLast= 2.77D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01801 0.01815 0.01827 0.02007 0.02017 Eigenvalues --- 0.02120 0.02152 0.02198 0.02278 0.02329 Eigenvalues --- 0.04541 0.05427 0.06481 0.07841 0.08284 Eigenvalues --- 0.08645 0.11812 0.12670 0.12939 0.13209 Eigenvalues --- 0.15984 0.16000 0.16000 0.16047 0.17433 Eigenvalues --- 0.22000 0.22565 0.23323 0.23816 0.24573 Eigenvalues --- 0.25036 0.30450 0.33646 0.33685 0.33687 Eigenvalues --- 0.33770 0.37230 0.37231 0.37706 0.39052 Eigenvalues --- 0.39513 0.39929 0.40560 0.41079 0.42470 Eigenvalues --- 0.44582 0.47914 0.48488 0.51872 0.63879 Eigenvalues --- 1.14646 RFO step: Lambda=-2.66607513D-03 EMin= 1.80056300D-02 Quartic linear search produced a step of 0.33812. Iteration 1 RMS(Cart)= 0.02421875 RMS(Int)= 0.00076361 Iteration 2 RMS(Cart)= 0.00064435 RMS(Int)= 0.00034451 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00034451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82947 0.00250 -0.01630 0.00911 -0.00718 2.82229 R2 2.09700 0.00187 -0.00387 0.00804 0.00417 2.10117 R3 2.69263 -0.00081 -0.01957 0.00390 -0.01567 2.67696 R4 2.09442 0.00106 -0.00559 0.00600 0.00040 2.09483 R5 2.63998 0.00304 0.00266 -0.00355 -0.00091 2.63908 R6 2.66526 -0.00131 0.00823 -0.01278 -0.00456 2.66070 R7 2.82329 -0.00230 -0.02705 0.00125 -0.02579 2.79750 R8 2.66703 -0.00022 0.00973 -0.01107 -0.00135 2.66568 R9 3.37338 0.01524 0.03530 0.02681 0.06209 3.43546 R10 2.11699 -0.00376 -0.01731 -0.00598 -0.02329 2.09370 R11 2.13230 -0.00422 -0.02100 -0.00593 -0.02692 2.10538 R12 2.06076 -0.00063 0.00046 -0.00345 -0.00299 2.05777 R13 2.64068 -0.00535 0.00329 -0.01396 -0.01064 2.63004 R14 2.64179 -0.00587 0.00367 -0.01511 -0.01142 2.63036 R15 2.05860 -0.00067 0.00029 -0.00370 -0.00342 2.05518 R16 2.64772 -0.00132 0.00098 -0.00613 -0.00511 2.64261 R17 2.05577 0.00035 -0.00066 0.00069 0.00003 2.05580 R18 2.05474 0.00029 -0.00084 0.00055 -0.00029 2.05445 R19 3.06950 0.01154 0.02282 0.01825 0.04105 3.11055 R20 2.73612 0.01311 -0.00413 0.01845 0.01432 2.75044 A1 1.94806 -0.00235 -0.00004 -0.01348 -0.01353 1.93453 A2 2.02126 0.00494 0.00540 0.01696 0.02205 2.04331 A3 1.95928 -0.00203 0.00289 -0.01416 -0.01126 1.94803 A4 1.77892 -0.00039 -0.00972 0.01194 0.00201 1.78093 A5 1.91427 0.00058 0.00907 -0.00619 0.00262 1.91688 A6 1.83011 -0.00052 -0.00840 0.00760 -0.00027 1.82985 A7 2.17861 0.00079 0.00231 -0.00200 0.00009 2.17869 A8 2.01833 0.00015 -0.00367 0.00171 -0.00177 2.01656 A9 2.08622 -0.00094 0.00137 0.00032 0.00171 2.08793 A10 2.16238 0.00109 0.00449 0.00395 0.00819 2.17057 A11 2.08787 -0.00219 -0.00176 -0.00639 -0.00810 2.07976 A12 2.03257 0.00109 -0.00279 0.00243 -0.00019 2.03238 A13 2.07987 -0.00212 -0.00153 -0.00758 -0.00911 2.07077 A14 1.89380 0.00333 0.01029 0.02161 0.03183 1.92562 A15 1.85017 0.00371 0.01181 0.02714 0.03822 1.88840 A16 1.89243 -0.00184 -0.00487 -0.02066 -0.02545 1.86699 A17 1.92878 -0.00316 -0.01529 -0.02865 -0.04399 1.88479 A18 1.79798 0.00060 0.00089 0.01241 0.01144 1.80942 A19 2.09361 -0.00084 0.00574 -0.00647 -0.00070 2.09291 A20 2.10720 0.00095 -0.00141 0.00360 0.00214 2.10934 A21 2.08238 -0.00012 -0.00433 0.00287 -0.00144 2.08094 A22 2.10361 0.00135 -0.00091 0.00637 0.00540 2.10901 A23 2.09625 -0.00102 0.00602 -0.00825 -0.00220 2.09405 A24 2.08332 -0.00033 -0.00510 0.00187 -0.00321 2.08011 A25 2.09252 0.00046 0.00182 -0.00153 0.00029 2.09282 A26 2.09527 -0.00030 -0.00317 0.00042 -0.00275 2.09252 A27 2.09538 -0.00015 0.00135 0.00111 0.00245 2.09784 A28 2.08892 0.00038 0.00090 -0.00233 -0.00143 2.08749 A29 2.09715 -0.00023 -0.00273 0.00107 -0.00167 2.09548 A30 2.09712 -0.00014 0.00184 0.00127 0.00310 2.10022 A31 1.81468 0.00161 -0.01161 0.01110 -0.00113 1.81354 A32 1.81810 0.00037 0.00543 -0.00399 0.00074 1.81884 A33 1.99889 -0.00253 -0.01412 -0.02195 -0.03573 1.96315 A34 2.30550 -0.00638 0.00033 -0.02500 -0.02495 2.28055 D1 -2.08191 -0.00182 0.00292 -0.03447 -0.03160 -2.11352 D2 1.06696 -0.00190 0.00194 -0.04003 -0.03817 1.02878 D3 -0.05717 -0.00070 -0.00606 -0.01732 -0.02412 -0.08129 D4 3.09170 -0.00078 -0.00704 -0.02288 -0.03069 3.06101 D5 2.04383 0.00071 -0.01095 -0.00558 -0.01687 2.02696 D6 -1.09049 0.00064 -0.01193 -0.01113 -0.02344 -1.11392 D7 0.07156 0.00136 0.01545 0.04491 0.06038 0.13194 D8 2.18962 0.00085 0.01165 0.04574 0.05709 2.24671 D9 -2.09800 0.00116 0.01457 0.04627 0.06064 -2.03736 D10 -0.01818 -0.00055 -0.00484 -0.01442 -0.01980 -0.03798 D11 -3.12940 -0.00028 -0.00176 -0.01416 -0.01615 3.13764 D12 3.11587 -0.00046 -0.00385 -0.00866 -0.01300 3.10288 D13 0.00465 -0.00020 -0.00077 -0.00840 -0.00934 -0.00469 D14 -0.00561 0.00015 0.00086 0.00851 0.00946 0.00385 D15 3.13562 0.00021 0.00159 0.00952 0.01131 -3.13625 D16 -3.14034 0.00007 -0.00007 0.00328 0.00326 -3.13707 D17 0.00090 0.00013 0.00065 0.00429 0.00512 0.00601 D18 0.08004 0.00032 0.00694 0.01992 0.02663 0.10667 D19 2.25563 -0.00089 0.00828 0.00480 0.01269 2.26833 D20 -2.10652 0.00293 0.01843 0.04068 0.05997 -2.04654 D21 -3.09104 0.00001 0.00396 0.01953 0.02293 -3.06811 D22 -0.91545 -0.00120 0.00530 0.00441 0.00900 -0.90645 D23 1.00559 0.00262 0.01545 0.04029 0.05628 1.06187 D24 -0.00745 0.00011 0.00035 0.00675 0.00719 -0.00026 D25 3.13086 0.00002 -0.00050 0.00464 0.00411 3.13497 D26 -3.12089 0.00036 0.00311 0.00695 0.01040 -3.11049 D27 0.01743 0.00027 0.00227 0.00484 0.00732 0.02475 D28 -0.06059 0.00037 0.00065 0.00151 0.00267 -0.05793 D29 -2.15966 0.00234 0.01934 0.02296 0.04270 -2.11696 D30 -2.23685 -0.00092 -0.00805 -0.00379 -0.01136 -2.24820 D31 1.94727 0.00105 0.01064 0.01766 0.02867 1.97595 D32 2.08777 0.00099 0.00197 0.00737 0.00930 2.09706 D33 -0.01130 0.00296 0.02066 0.02882 0.04933 0.03803 D34 -0.00374 0.00000 -0.00012 0.00160 0.00147 -0.00227 D35 3.14105 -0.00003 -0.00056 -0.00014 -0.00075 3.14029 D36 3.13750 0.00007 0.00062 0.00260 0.00331 3.14081 D37 -0.00090 0.00003 0.00018 0.00086 0.00109 0.00019 D38 0.00463 0.00003 0.00021 -0.00084 -0.00061 0.00402 D39 -3.14129 -0.00003 -0.00018 -0.00145 -0.00167 3.14023 D40 -3.13371 0.00012 0.00105 0.00127 0.00244 -3.13127 D41 0.00355 0.00006 0.00066 0.00067 0.00139 0.00494 D42 0.00096 -0.00008 -0.00032 -0.00329 -0.00370 -0.00273 D43 3.13936 -0.00005 0.00011 -0.00155 -0.00148 3.13788 D44 -3.13630 -0.00002 0.00008 -0.00269 -0.00263 -3.13893 D45 0.00210 0.00001 0.00051 -0.00095 -0.00041 0.00169 D46 -0.01417 -0.00118 -0.01239 -0.03519 -0.04714 -0.06131 D47 1.95815 -0.00095 -0.02035 -0.04345 -0.06298 1.89517 Item Value Threshold Converged? Maximum Force 0.015236 0.000450 NO RMS Force 0.002911 0.000300 NO Maximum Displacement 0.089657 0.001800 NO RMS Displacement 0.024314 0.001200 NO Predicted change in Energy=-2.096174D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.744499 -2.305171 -0.499191 2 6 0 -7.097224 -0.959398 -0.478190 3 6 0 -7.784608 0.255961 -0.451245 4 6 0 -9.259113 0.382958 -0.486039 5 1 0 -5.148628 -1.907628 -0.513241 6 1 0 -7.426707 -2.910691 0.377540 7 6 0 -5.689281 -0.962741 -0.487984 8 6 0 -7.050664 1.460389 -0.428548 9 6 0 -5.658797 1.447952 -0.432429 10 6 0 -4.972446 0.229971 -0.463973 11 1 0 -7.572387 2.414516 -0.413681 12 1 0 -5.108169 2.386052 -0.415985 13 1 0 -3.885439 0.212295 -0.470679 14 16 0 -10.266297 -1.128032 -0.399417 15 8 0 -9.156244 -2.343385 -0.388597 16 8 0 -11.053010 -1.103742 -1.623708 17 1 0 -9.607243 1.050685 0.326657 18 1 0 -9.539341 0.930518 -1.414970 19 1 0 -7.518146 -2.852562 -1.436195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493490 0.000000 3 C 2.561895 1.396539 0.000000 4 C 3.085493 2.544749 1.480373 0.000000 5 H 2.626173 2.167348 3.410770 4.705700 0.000000 6 H 1.111892 2.156009 3.292820 3.866731 2.643722 7 C 2.454826 1.407981 2.424248 3.815051 1.088924 8 C 3.829601 2.420745 1.410616 2.457928 3.868909 9 C 4.294246 2.804729 2.437267 3.754912 3.395103 10 C 3.756657 2.435054 2.812312 4.289454 2.145413 11 H 4.723599 3.407820 2.169288 2.641498 4.956355 12 H 5.381890 3.892589 3.420798 4.609515 4.294973 13 H 4.607689 3.418842 3.899462 5.376405 2.468103 14 S 2.784794 3.174534 2.841989 1.817970 5.177960 15 O 1.416585 2.482540 2.939712 2.730023 4.033163 16 O 3.695161 4.120836 3.729064 2.592805 6.061444 17 H 3.926017 3.314877 2.135115 1.107939 5.416299 18 H 3.811797 3.226961 2.112553 1.114120 5.305333 19 H 1.108535 2.163104 3.271704 3.795043 2.712814 6 7 8 9 10 6 H 0.000000 7 C 2.749962 0.000000 8 C 4.460665 2.780010 0.000000 9 C 4.772769 2.411526 1.391928 0.000000 10 C 4.073733 1.391758 2.415404 1.398410 0.000000 11 H 5.385637 3.867489 1.087554 2.143927 3.396242 12 H 5.836162 3.399601 2.151812 1.087885 2.160882 13 H 4.797196 2.152871 3.402670 2.161737 1.087171 14 S 3.441629 4.580857 4.128083 5.278811 5.465639 15 O 1.974867 3.733080 4.347846 5.158323 4.912434 16 O 4.518865 5.484464 4.901220 6.085050 6.332223 17 H 4.522148 4.479727 2.697089 4.040330 4.772841 18 H 4.736160 4.389385 2.728975 4.036304 4.717170 19 H 1.816969 2.795582 4.453700 4.791571 4.114343 11 12 13 14 15 11 H 0.000000 12 H 2.464383 0.000000 13 H 4.294951 2.494650 0.000000 14 S 4.450506 6.241422 6.520499 0.000000 15 O 5.014664 6.225370 5.858295 1.646032 0.000000 16 O 5.094806 6.998457 7.378042 1.455472 2.580685 17 H 2.559058 4.751462 5.837609 2.389214 3.497814 18 H 2.659650 4.769888 5.777035 2.407788 3.452339 19 H 5.365686 5.855929 4.849962 3.406061 2.009996 16 17 18 19 16 O 0.000000 17 H 3.245878 0.000000 18 H 2.544206 1.747088 0.000000 19 H 3.948265 4.765219 4.289216 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 -0.291760 1.762066 -0.002251 2 6 0 0.797581 0.740432 0.008411 3 6 0 0.598919 -0.638429 -0.089552 4 6 0 -0.728975 -1.287563 -0.172178 5 1 0 2.265148 2.322589 0.209460 6 1 0 -0.155251 2.477120 -0.842707 7 6 0 2.105185 1.248523 0.128514 8 6 0 1.717948 -1.497088 -0.071784 9 6 0 3.007719 -0.986042 0.041295 10 6 0 3.204161 0.394703 0.143799 11 1 0 1.578221 -2.573404 -0.141021 12 1 0 3.859666 -1.662428 0.054717 13 1 0 4.208308 0.801087 0.235886 14 16 0 -2.205394 -0.236600 -0.315970 15 8 0 -1.611054 1.295540 -0.222541 16 8 0 -3.011503 -0.592434 0.842462 17 1 0 -0.756448 -2.001417 -1.019047 18 1 0 -0.855019 -1.937256 0.724077 19 1 0 -0.342544 2.314845 0.957283 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3331401 0.6803195 0.5492105 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 339.6495548136 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 Reactant Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003196 -0.000073 -0.002055 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.692799752124E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003692689 0.000024428 -0.002756477 2 6 0.003520661 -0.000413251 -0.000147579 3 6 -0.000178004 0.000845332 -0.000485636 4 6 -0.000938916 0.005431813 0.000026479 5 1 -0.000090131 -0.000846446 -0.000107871 6 1 0.001725838 -0.001658946 0.000425717 7 6 0.002242848 0.001253345 0.000637450 8 6 0.003168793 0.001262672 0.000555342 9 6 -0.001429454 0.002240225 -0.000015184 10 6 0.001084483 -0.002138132 0.000004185 11 1 -0.000994668 0.000431142 0.000097144 12 1 0.000696100 0.000502370 0.000062290 13 1 0.000766826 0.000327984 -0.000069956 14 16 -0.001282105 0.001075966 0.003006571 15 8 -0.002659752 -0.006968784 0.005957142 16 8 -0.000997584 -0.000604925 -0.005141742 17 1 -0.000593225 -0.000179091 0.001873084 18 1 -0.001554756 -0.000139915 -0.002122169 19 1 0.001205738 -0.000445788 -0.001798792 ------------------------------------------------------------------- Cartesian Forces: Max 0.006968784 RMS 0.002105604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005895354 RMS 0.001611533 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -2.64D-03 DEPred=-2.10D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 1.4270D+00 6.9113D-01 Trust test= 1.26D+00 RLast= 2.30D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01627 0.01815 0.01826 0.01948 0.02017 Eigenvalues --- 0.02043 0.02120 0.02152 0.02204 0.02291 Eigenvalues --- 0.04300 0.05274 0.06467 0.07684 0.07917 Eigenvalues --- 0.08838 0.11998 0.12705 0.12991 0.13264 Eigenvalues --- 0.16000 0.16000 0.16007 0.16103 0.17369 Eigenvalues --- 0.22000 0.22422 0.22635 0.23381 0.24550 Eigenvalues --- 0.24867 0.33360 0.33646 0.33687 0.33703 Eigenvalues --- 0.33770 0.37229 0.37233 0.37890 0.39308 Eigenvalues --- 0.39512 0.39963 0.40671 0.42437 0.44479 Eigenvalues --- 0.45342 0.48143 0.48481 0.52753 0.61608 Eigenvalues --- 1.14647 RFO step: Lambda=-1.21323865D-03 EMin= 1.62702209D-02 Quartic linear search produced a step of 0.47682. Iteration 1 RMS(Cart)= 0.02675620 RMS(Int)= 0.00094903 Iteration 2 RMS(Cart)= 0.00083390 RMS(Int)= 0.00042244 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00042244 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82229 0.00590 -0.00342 0.01114 0.00770 2.82999 R2 2.10117 0.00173 0.00199 0.00299 0.00498 2.10615 R3 2.67696 0.00389 -0.00747 0.00508 -0.00249 2.67447 R4 2.09483 0.00199 0.00019 0.00430 0.00449 2.09932 R5 2.63908 0.00426 -0.00043 0.00842 0.00801 2.64708 R6 2.66070 0.00273 -0.00218 0.00924 0.00702 2.66772 R7 2.79750 0.00455 -0.01230 0.00793 -0.00422 2.79328 R8 2.66568 0.00308 -0.00065 0.00932 0.00864 2.67432 R9 3.43546 0.00420 0.02960 0.01038 0.04000 3.47547 R10 2.09370 0.00145 -0.01110 0.00317 -0.00794 2.08576 R11 2.10538 0.00209 -0.01284 0.00499 -0.00785 2.09753 R12 2.05777 0.00069 -0.00143 0.00338 0.00195 2.05972 R13 2.63004 0.00089 -0.00507 0.00611 0.00107 2.63111 R14 2.63036 0.00053 -0.00545 0.00555 0.00015 2.63051 R15 2.05518 0.00086 -0.00163 0.00399 0.00236 2.05754 R16 2.64261 0.00279 -0.00244 0.00977 0.00742 2.65003 R17 2.05580 0.00079 0.00001 0.00272 0.00273 2.05854 R18 2.05445 0.00076 -0.00014 0.00264 0.00250 2.05695 R19 3.11055 0.00399 0.01957 0.00751 0.02694 3.13749 R20 2.75044 0.00485 0.00683 0.00032 0.00715 2.75759 A1 1.93453 -0.00105 -0.00645 -0.00414 -0.01033 1.92419 A2 2.04331 0.00221 0.01051 0.00896 0.01853 2.06184 A3 1.94803 -0.00096 -0.00537 -0.00436 -0.00981 1.93822 A4 1.78093 -0.00020 0.00096 -0.00091 -0.00021 1.78071 A5 1.91688 -0.00025 0.00125 -0.00559 -0.00458 1.91230 A6 1.82985 0.00031 -0.00013 0.00607 0.00690 1.83675 A7 2.17869 -0.00009 0.00004 -0.00086 -0.00131 2.17738 A8 2.01656 0.00083 -0.00084 0.00247 0.00203 2.01859 A9 2.08793 -0.00074 0.00081 -0.00161 -0.00073 2.08720 A10 2.17057 -0.00051 0.00391 -0.00210 0.00144 2.17201 A11 2.07976 -0.00065 -0.00386 -0.00033 -0.00416 2.07560 A12 2.03238 0.00116 -0.00009 0.00242 0.00265 2.03504 A13 2.07077 -0.00116 -0.00434 -0.00606 -0.01055 2.06022 A14 1.92562 0.00106 0.01518 0.00293 0.01818 1.94380 A15 1.88840 0.00091 0.01822 0.00495 0.02237 1.91077 A16 1.86699 -0.00052 -0.01213 -0.00545 -0.01737 1.84961 A17 1.88479 -0.00064 -0.02097 -0.00414 -0.02507 1.85972 A18 1.80942 0.00053 0.00545 0.00983 0.01400 1.82342 A19 2.09291 -0.00080 -0.00033 -0.00354 -0.00382 2.08908 A20 2.10934 0.00057 0.00102 0.00146 0.00237 2.11171 A21 2.08094 0.00023 -0.00069 0.00208 0.00145 2.08239 A22 2.10901 0.00065 0.00257 0.00156 0.00403 2.11304 A23 2.09405 -0.00101 -0.00105 -0.00518 -0.00618 2.08786 A24 2.08011 0.00036 -0.00153 0.00362 0.00214 2.08225 A25 2.09282 -0.00002 0.00014 -0.00112 -0.00096 2.09186 A26 2.09252 0.00037 -0.00131 0.00302 0.00170 2.09422 A27 2.09784 -0.00034 0.00117 -0.00190 -0.00075 2.09709 A28 2.08749 0.00020 -0.00068 0.00002 -0.00064 2.08684 A29 2.09548 0.00025 -0.00080 0.00233 0.00152 2.09700 A30 2.10022 -0.00045 0.00148 -0.00235 -0.00088 2.09934 A31 1.81354 0.00370 -0.00054 0.01342 0.01196 1.82551 A32 1.81884 -0.00081 0.00035 -0.00416 -0.00404 1.81480 A33 1.96315 -0.00184 -0.01704 -0.01358 -0.02995 1.93321 A34 2.28055 -0.00431 -0.01190 -0.01938 -0.03203 2.24852 D1 -2.11352 -0.00124 -0.01507 -0.03226 -0.04752 -2.16104 D2 1.02878 -0.00135 -0.01820 -0.03461 -0.05301 0.97577 D3 -0.08129 -0.00079 -0.01150 -0.03051 -0.04317 -0.12447 D4 3.06101 -0.00090 -0.01463 -0.03286 -0.04866 3.01235 D5 2.02696 0.00052 -0.00804 -0.01901 -0.02771 1.99925 D6 -1.11392 0.00041 -0.01117 -0.02137 -0.03320 -1.14712 D7 0.13194 0.00151 0.02879 0.05973 0.08818 0.22011 D8 2.24671 0.00128 0.02722 0.05888 0.08544 2.33215 D9 -2.03736 0.00104 0.02891 0.05457 0.08279 -1.95457 D10 -0.03798 -0.00039 -0.00944 -0.00924 -0.01943 -0.05741 D11 3.13764 -0.00028 -0.00770 -0.00904 -0.01701 3.12063 D12 3.10288 -0.00027 -0.00620 -0.00679 -0.01374 3.08914 D13 -0.00469 -0.00016 -0.00446 -0.00660 -0.01132 -0.01601 D14 0.00385 0.00017 0.00451 0.00665 0.01126 0.01511 D15 -3.13625 0.00020 0.00539 0.00545 0.01113 -3.12512 D16 -3.13707 0.00007 0.00156 0.00442 0.00608 -3.13100 D17 0.00601 0.00009 0.00244 0.00323 0.00594 0.01196 D18 0.10667 0.00031 0.01270 0.02049 0.03300 0.13967 D19 2.26833 -0.00040 0.00605 0.01059 0.01649 2.28482 D20 -2.04654 0.00126 0.02860 0.02639 0.05585 -1.99069 D21 -3.06811 0.00017 0.01093 0.02025 0.03051 -3.03760 D22 -0.90645 -0.00053 0.00429 0.01035 0.01400 -0.89245 D23 1.06187 0.00113 0.02684 0.02615 0.05336 1.11522 D24 -0.00026 0.00012 0.00343 0.00525 0.00880 0.00854 D25 3.13497 0.00007 0.00196 0.00498 0.00689 -3.14132 D26 -3.11049 0.00024 0.00496 0.00551 0.01104 -3.09944 D27 0.02475 0.00019 0.00349 0.00524 0.00913 0.03388 D28 -0.05793 0.00038 0.00127 0.00222 0.00439 -0.05353 D29 -2.11696 0.00121 0.02036 0.01343 0.03441 -2.08255 D30 -2.24820 0.00027 -0.00542 0.00768 0.00274 -2.24546 D31 1.97595 0.00111 0.01367 0.01889 0.03276 2.00871 D32 2.09706 0.00019 0.00443 0.00084 0.00553 2.10260 D33 0.03803 0.00103 0.02352 0.01205 0.03555 0.07358 D34 -0.00227 0.00003 0.00070 0.00167 0.00233 0.00006 D35 3.14029 0.00001 -0.00036 0.00150 0.00104 3.14134 D36 3.14081 0.00005 0.00158 0.00049 0.00220 -3.14018 D37 0.00019 0.00003 0.00052 0.00032 0.00091 0.00110 D38 0.00402 0.00001 -0.00029 -0.00038 -0.00061 0.00341 D39 3.14023 -0.00002 -0.00079 -0.00019 -0.00105 3.13918 D40 -3.13127 0.00006 0.00116 -0.00008 0.00133 -3.12994 D41 0.00494 0.00003 0.00066 0.00011 0.00089 0.00583 D42 -0.00273 -0.00008 -0.00176 -0.00308 -0.00497 -0.00771 D43 3.13788 -0.00006 -0.00070 -0.00291 -0.00369 3.13420 D44 -3.13893 -0.00005 -0.00125 -0.00329 -0.00454 3.13972 D45 0.00169 -0.00003 -0.00019 -0.00311 -0.00325 -0.00156 D46 -0.06131 -0.00124 -0.02248 -0.04359 -0.06526 -0.12657 D47 1.89517 -0.00096 -0.03003 -0.04702 -0.07656 1.81861 Item Value Threshold Converged? Maximum Force 0.005895 0.000450 NO RMS Force 0.001612 0.000300 NO Maximum Displacement 0.121711 0.001800 NO RMS Displacement 0.027022 0.001200 NO Predicted change in Energy=-8.970282D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.759844 -2.300052 -0.497452 2 6 0 -7.103424 -0.954097 -0.482788 3 6 0 -7.787710 0.267773 -0.451834 4 6 0 -9.258835 0.403620 -0.499124 5 1 0 -5.157670 -1.911791 -0.530414 6 1 0 -7.393923 -2.916977 0.355590 7 6 0 -5.691816 -0.962302 -0.496302 8 6 0 -7.041261 1.469526 -0.414979 9 6 0 -5.649384 1.451062 -0.419396 10 6 0 -4.967622 0.226453 -0.465056 11 1 0 -7.561458 2.425708 -0.390428 12 1 0 -5.092333 2.386817 -0.392910 13 1 0 -3.879411 0.204117 -0.475745 14 16 0 -10.272677 -1.126167 -0.379541 15 8 0 -9.163185 -2.360073 -0.324191 16 8 0 -11.016482 -1.155159 -1.634665 17 1 0 -9.626571 1.074706 0.296271 18 1 0 -9.554002 0.905575 -1.444080 19 1 0 -7.560637 -2.830793 -1.452832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497564 0.000000 3 C 2.568381 1.400775 0.000000 4 C 3.091411 2.547442 1.478141 0.000000 5 H 2.631186 2.169194 3.416692 4.709741 0.000000 6 H 1.114529 2.154104 3.309023 3.903178 2.606958 7 C 2.462989 1.411697 2.430604 3.819604 1.089956 8 C 3.838344 2.425368 1.415187 2.461884 3.872279 9 C 4.304764 2.811235 2.444108 3.759206 3.400424 10 C 3.765738 2.440422 2.820421 4.295003 2.147668 11 H 4.731133 3.411950 2.170632 2.642298 4.961017 12 H 5.393819 3.900547 3.429121 4.615635 4.301302 13 H 4.618343 3.425751 3.908890 5.383173 2.472650 14 S 2.776012 3.175600 2.850151 1.839138 5.177187 15 O 1.415269 2.498907 2.968804 2.770876 4.035794 16 O 3.634519 4.084027 3.721397 2.609324 6.009787 17 H 3.937469 3.330052 2.142945 1.103739 5.438166 18 H 3.793568 3.223011 2.123943 1.109966 5.300950 19 H 1.110910 2.161485 3.264149 3.775561 2.733070 6 7 8 9 10 6 H 0.000000 7 C 2.728304 0.000000 8 C 4.467612 2.782338 0.000000 9 C 4.766947 2.414962 1.392006 0.000000 10 C 4.054818 1.392326 2.418205 1.402337 0.000000 11 H 5.397118 3.871096 1.088803 2.146346 3.401511 12 H 5.829905 3.403919 2.154119 1.089332 2.165162 13 H 4.773273 2.155404 3.406207 2.165838 1.088493 14 S 3.469098 4.585279 4.144989 5.293255 5.475446 15 O 1.975483 3.746170 4.379113 5.184652 4.930792 16 O 4.493112 5.448407 4.917214 6.088926 6.313917 17 H 4.574032 4.501097 2.710275 4.058551 4.796348 18 H 4.745172 4.393601 2.773258 4.073522 4.738626 19 H 1.818134 2.810463 4.454170 4.801579 4.128703 11 12 13 14 15 11 H 0.000000 12 H 2.469432 0.000000 13 H 4.301188 2.498444 0.000000 14 S 4.468405 6.259169 6.530909 0.000000 15 O 5.047139 6.253760 5.875058 1.660289 0.000000 16 O 5.129125 7.013066 7.357208 1.459254 2.569800 17 H 2.561533 4.770316 5.863769 2.391238 3.520995 18 H 2.718679 4.817211 5.799199 2.403688 3.474385 19 H 5.362789 5.868510 4.869990 3.378293 2.015829 16 17 18 19 16 O 0.000000 17 H 3.260777 0.000000 18 H 2.534126 1.750056 0.000000 19 H 3.844955 4.751880 4.234859 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 -0.317666 1.746865 0.002568 2 6 0 0.787316 0.736184 0.017869 3 6 0 0.604094 -0.648881 -0.083119 4 6 0 -0.713610 -1.315297 -0.149785 5 1 0 2.236753 2.336378 0.227427 6 1 0 -0.149547 2.489895 -0.810953 7 6 0 2.092803 1.259616 0.138740 8 6 0 1.740986 -1.491631 -0.080962 9 6 0 3.024990 -0.965499 0.029493 10 6 0 3.203903 0.420575 0.144991 11 1 0 1.611813 -2.569913 -0.159155 12 1 0 3.887668 -1.630649 0.031540 13 1 0 4.204398 0.838965 0.238679 14 16 0 -2.209002 -0.258841 -0.323366 15 8 0 -1.630162 1.296555 -0.275931 16 8 0 -2.991484 -0.556329 0.871893 17 1 0 -0.755957 -2.040582 -0.980694 18 1 0 -0.864388 -1.929386 0.762457 19 1 0 -0.390452 2.273341 0.978091 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3195401 0.6780661 0.5485430 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 339.2199254645 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 Reactant Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003386 -0.000225 -0.002839 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.704862144614E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000752223 -0.000434204 -0.003513697 2 6 0.001323570 0.002580157 0.000527080 3 6 0.005090895 0.000357034 -0.000579001 4 6 -0.005928485 -0.004643574 0.000774130 5 1 -0.000307606 -0.000178505 -0.000033848 6 1 0.000755061 -0.001304840 -0.000381963 7 6 -0.000333551 0.001845965 0.000673659 8 6 0.001482372 -0.001220295 0.000204755 9 6 -0.001160673 -0.000455211 -0.000070273 10 6 -0.001258040 -0.000782777 0.000031367 11 1 -0.000476374 -0.000126067 0.000055859 12 1 0.000177077 -0.000376447 0.000038918 13 1 -0.000183304 0.000320618 -0.000051619 14 16 0.003111422 0.001837384 -0.001355443 15 8 -0.003757071 -0.000233689 0.007031440 16 8 -0.000016479 0.000018358 -0.001789246 17 1 0.000191495 0.001377299 0.002482507 18 1 0.000003629 0.001440517 -0.002984661 19 1 0.000533839 -0.000021724 -0.001059964 ------------------------------------------------------------------- Cartesian Forces: Max 0.007031440 RMS 0.001974554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003473232 RMS 0.000972663 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -1.21D-03 DEPred=-8.97D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 1.4270D+00 7.6344D-01 Trust test= 1.34D+00 RLast= 2.54D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00857 0.01816 0.01831 0.01897 0.02017 Eigenvalues --- 0.02024 0.02121 0.02152 0.02204 0.02291 Eigenvalues --- 0.04185 0.05209 0.06463 0.07908 0.08115 Eigenvalues --- 0.09405 0.12706 0.12890 0.13133 0.13497 Eigenvalues --- 0.16000 0.16000 0.16018 0.16043 0.17565 Eigenvalues --- 0.21998 0.22517 0.22820 0.23436 0.24518 Eigenvalues --- 0.24809 0.33646 0.33687 0.33694 0.33736 Eigenvalues --- 0.36235 0.37229 0.37231 0.38250 0.39361 Eigenvalues --- 0.39507 0.40093 0.40729 0.42665 0.44727 Eigenvalues --- 0.45761 0.48477 0.51191 0.53191 0.61641 Eigenvalues --- 1.14689 RFO step: Lambda=-8.96931082D-04 EMin= 8.57220768D-03 Quartic linear search produced a step of 0.59472. Iteration 1 RMS(Cart)= 0.03384161 RMS(Int)= 0.00155813 Iteration 2 RMS(Cart)= 0.00149579 RMS(Int)= 0.00064786 Iteration 3 RMS(Cart)= 0.00000392 RMS(Int)= 0.00064785 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82999 0.00217 0.00458 0.00110 0.00550 2.83549 R2 2.10615 0.00068 0.00296 0.00122 0.00418 2.11034 R3 2.67447 0.00347 -0.00148 0.00373 0.00188 2.67635 R4 2.09932 0.00102 0.00267 0.00172 0.00438 2.10370 R5 2.64708 -0.00133 0.00476 -0.00606 -0.00124 2.64584 R6 2.66772 -0.00145 0.00418 -0.00623 -0.00216 2.66556 R7 2.79328 0.00340 -0.00251 0.00242 0.00039 2.79367 R8 2.67432 -0.00141 0.00514 -0.00567 -0.00060 2.67372 R9 3.47547 -0.00280 0.02379 0.00219 0.02617 3.50164 R10 2.08576 0.00256 -0.00472 0.00360 -0.00112 2.08465 R11 2.09753 0.00319 -0.00467 0.00469 0.00003 2.09756 R12 2.05972 0.00001 0.00116 -0.00071 0.00045 2.06017 R13 2.63111 -0.00158 0.00064 -0.00651 -0.00580 2.62531 R14 2.63051 -0.00163 0.00009 -0.00656 -0.00636 2.62415 R15 2.05754 0.00012 0.00140 -0.00039 0.00101 2.05855 R16 2.65003 -0.00110 0.00441 -0.00564 -0.00104 2.64899 R17 2.05854 -0.00023 0.00163 -0.00146 0.00016 2.05870 R18 2.05695 -0.00019 0.00149 -0.00131 0.00017 2.05713 R19 3.13749 -0.00039 0.01602 0.00315 0.01882 3.15631 R20 2.75759 0.00155 0.00425 0.00794 0.01219 2.76978 A1 1.92419 -0.00003 -0.00615 -0.00112 -0.00647 1.91773 A2 2.06184 -0.00032 0.01102 -0.00025 0.00833 2.07018 A3 1.93822 -0.00002 -0.00583 -0.00152 -0.00726 1.93096 A4 1.78071 0.00003 -0.00013 -0.00146 -0.00167 1.77904 A5 1.91230 -0.00044 -0.00273 -0.00403 -0.00704 1.90526 A6 1.83675 0.00077 0.00410 0.00824 0.01396 1.85071 A7 2.17738 0.00040 -0.00078 0.00171 -0.00025 2.17713 A8 2.01859 -0.00009 0.00121 -0.00081 0.00135 2.01995 A9 2.08720 -0.00031 -0.00044 -0.00090 -0.00111 2.08609 A10 2.17201 -0.00035 0.00086 -0.00123 -0.00101 2.17100 A11 2.07560 0.00023 -0.00248 0.00064 -0.00184 2.07376 A12 2.03504 0.00012 0.00158 0.00050 0.00269 2.03773 A13 2.06022 -0.00022 -0.00627 -0.00453 -0.01115 2.04907 A14 1.94380 -0.00047 0.01081 -0.00318 0.00802 1.95182 A15 1.91077 -0.00085 0.01331 -0.00230 0.01026 1.92103 A16 1.84961 0.00037 -0.01033 0.00070 -0.00940 1.84022 A17 1.85972 0.00082 -0.01491 0.00383 -0.01103 1.84869 A18 1.82342 0.00051 0.00833 0.00730 0.01512 1.83855 A19 2.08908 -0.00044 -0.00227 -0.00231 -0.00445 2.08463 A20 2.11171 0.00015 0.00141 0.00038 0.00154 2.11325 A21 2.08239 0.00029 0.00086 0.00192 0.00291 2.08530 A22 2.11304 0.00001 0.00240 -0.00006 0.00215 2.11520 A23 2.08786 -0.00050 -0.00368 -0.00290 -0.00649 2.08137 A24 2.08225 0.00049 0.00127 0.00296 0.00432 2.08657 A25 2.09186 -0.00017 -0.00057 -0.00057 -0.00106 2.09080 A26 2.09422 0.00044 0.00101 0.00244 0.00341 2.09764 A27 2.09709 -0.00027 -0.00044 -0.00187 -0.00236 2.09473 A28 2.08684 0.00008 -0.00038 0.00044 0.00010 2.08695 A29 2.09700 0.00029 0.00091 0.00170 0.00259 2.09959 A30 2.09934 -0.00036 -0.00052 -0.00214 -0.00269 2.09665 A31 1.82551 0.00193 0.00712 0.00541 0.01070 1.83621 A32 1.81480 -0.00044 -0.00240 0.00193 -0.00053 1.81427 A33 1.93321 -0.00048 -0.01781 -0.00612 -0.02283 1.91038 A34 2.24852 -0.00171 -0.01905 -0.01412 -0.03511 2.21341 D1 -2.16104 -0.00060 -0.02826 -0.04175 -0.07029 -2.23133 D2 0.97577 -0.00066 -0.03153 -0.04066 -0.07244 0.90334 D3 -0.12447 -0.00081 -0.02568 -0.04474 -0.07193 -0.19640 D4 3.01235 -0.00086 -0.02894 -0.04365 -0.07407 2.93827 D5 1.99925 -0.00002 -0.01648 -0.03489 -0.05239 1.94686 D6 -1.14712 -0.00007 -0.01974 -0.03379 -0.05453 -1.20165 D7 0.22011 0.00165 0.05244 0.08028 0.13194 0.35205 D8 2.33215 0.00144 0.05081 0.07761 0.12721 2.45935 D9 -1.95457 0.00125 0.04924 0.07557 0.12381 -1.83076 D10 -0.05741 -0.00019 -0.01155 -0.00705 -0.01957 -0.07698 D11 3.12063 -0.00012 -0.01012 -0.00397 -0.01441 3.10622 D12 3.08914 -0.00013 -0.00817 -0.00819 -0.01736 3.07178 D13 -0.01601 -0.00007 -0.00673 -0.00511 -0.01220 -0.02820 D14 0.01511 0.00008 0.00670 0.00212 0.00893 0.02404 D15 -3.12512 0.00008 0.00662 0.00209 0.00905 -3.11607 D16 -3.13100 0.00003 0.00362 0.00316 0.00690 -3.12409 D17 0.01196 0.00004 0.00354 0.00313 0.00703 0.01899 D18 0.13967 0.00033 0.01963 0.02318 0.04265 0.18232 D19 2.28482 0.00025 0.00981 0.01765 0.02768 2.31250 D20 -1.99069 0.00009 0.03321 0.02333 0.05730 -1.93340 D21 -3.03760 0.00027 0.01815 0.02016 0.03750 -3.00010 D22 -0.89245 0.00019 0.00833 0.01464 0.02253 -0.86992 D23 1.11522 0.00003 0.03173 0.02032 0.05215 1.16737 D24 0.00854 0.00005 0.00524 0.00337 0.00876 0.01730 D25 -3.14132 0.00004 0.00410 0.00309 0.00712 -3.13420 D26 -3.09944 0.00012 0.00657 0.00625 0.01360 -3.08584 D27 0.03388 0.00011 0.00543 0.00596 0.01196 0.04584 D28 -0.05353 0.00047 0.00261 0.00534 0.00927 -0.04427 D29 -2.08255 0.00041 0.02046 0.00913 0.03053 -2.05202 D30 -2.24546 0.00095 0.00163 0.01236 0.01449 -2.23098 D31 2.00871 0.00088 0.01948 0.01615 0.03575 2.04445 D32 2.10260 -0.00013 0.00329 0.00225 0.00605 2.10865 D33 0.07358 -0.00019 0.02114 0.00604 0.02731 0.10089 D34 0.00006 0.00002 0.00138 0.00073 0.00203 0.00209 D35 3.14134 0.00002 0.00062 0.00077 0.00126 -3.14059 D36 -3.14018 0.00003 0.00131 0.00071 0.00216 -3.13802 D37 0.00110 0.00002 0.00054 0.00075 0.00139 0.00249 D38 0.00341 0.00001 -0.00036 0.00047 0.00021 0.00362 D39 3.13918 0.00000 -0.00062 0.00031 -0.00038 3.13880 D40 -3.12994 0.00002 0.00079 0.00078 0.00191 -3.12803 D41 0.00583 0.00002 0.00053 0.00062 0.00131 0.00714 D42 -0.00771 -0.00004 -0.00296 -0.00252 -0.00564 -0.01334 D43 3.13420 -0.00004 -0.00219 -0.00257 -0.00487 3.12933 D44 3.13972 -0.00004 -0.00270 -0.00238 -0.00506 3.13466 D45 -0.00156 -0.00003 -0.00193 -0.00243 -0.00429 -0.00585 D46 -0.12657 -0.00143 -0.03881 -0.05806 -0.09568 -0.22225 D47 1.81861 -0.00116 -0.04553 -0.05570 -0.10076 1.71786 Item Value Threshold Converged? Maximum Force 0.003473 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.172658 0.001800 NO RMS Displacement 0.034341 0.001200 NO Predicted change in Energy=-6.167206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.773864 -2.291483 -0.498471 2 6 0 -7.109444 -0.946188 -0.486233 3 6 0 -7.787538 0.278313 -0.452708 4 6 0 -9.257533 0.420806 -0.518379 5 1 0 -5.172625 -1.913228 -0.544996 6 1 0 -7.349913 -2.931749 0.312354 7 6 0 -5.699046 -0.959507 -0.502283 8 6 0 -7.033400 1.474324 -0.400829 9 6 0 -5.644979 1.449767 -0.403496 10 6 0 -4.970169 0.222527 -0.462793 11 1 0 -7.553778 2.430751 -0.367486 12 1 0 -5.080588 2.380824 -0.365718 13 1 0 -3.881963 0.197430 -0.476718 14 16 0 -10.271981 -1.121186 -0.354943 15 8 0 -9.163089 -2.364237 -0.232824 16 8 0 -10.975570 -1.218796 -1.637020 17 1 0 -9.638296 1.106386 0.257466 18 1 0 -9.552969 0.878588 -1.485440 19 1 0 -7.621497 -2.795396 -1.479357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500474 0.000000 3 C 2.570239 1.400121 0.000000 4 C 3.091631 2.546369 1.478344 0.000000 5 H 2.629009 2.165614 3.413083 4.704774 0.000000 6 H 1.116743 2.153607 3.328864 3.945727 2.552062 7 C 2.465572 1.410551 2.428261 3.816851 1.090196 8 C 3.839157 2.423212 1.414871 2.463836 3.867658 9 C 4.305592 2.809289 2.442393 3.757992 3.398952 10 C 3.765930 2.437815 2.817940 4.292307 2.146904 11 H 4.729174 3.408115 2.166771 2.639209 4.956970 12 H 5.394610 3.898691 3.428659 4.616476 4.298778 13 H 4.619746 3.424118 3.906486 5.380370 2.474943 14 S 2.762387 3.170095 2.853176 1.852986 5.163999 15 O 1.416265 2.508493 2.987232 2.801236 4.027985 16 O 3.563407 4.042964 3.715841 2.625129 5.945496 17 H 3.948805 3.340845 2.148339 1.103148 5.450159 18 H 3.766785 3.209212 2.131575 1.109980 5.278834 19 H 1.113230 2.160570 3.244883 3.734173 2.765543 6 7 8 9 10 6 H 0.000000 7 C 2.697913 0.000000 8 C 4.474628 2.777468 0.000000 9 C 4.755726 2.411904 1.388641 0.000000 10 C 4.026599 1.389254 2.414075 1.401785 0.000000 11 H 5.409265 3.866788 1.089338 2.146425 3.400055 12 H 5.816619 3.399846 2.153242 1.089418 2.163298 13 H 4.737201 2.154286 3.401143 2.163778 1.088584 14 S 3.501700 4.578163 4.150565 5.293515 5.470504 15 O 1.976587 3.747728 4.392989 5.191613 4.932019 16 O 4.458661 5.403384 4.931710 6.087529 6.286578 17 H 4.641794 4.512519 2.711865 4.062187 4.805351 18 H 4.754387 4.381542 2.807047 4.095026 4.741127 19 H 1.817300 2.832133 4.442926 4.804738 4.143767 11 12 13 14 15 11 H 0.000000 12 H 2.473695 0.000000 13 H 4.299056 2.493237 0.000000 14 S 4.472699 6.262169 6.525788 0.000000 15 O 5.059636 6.260996 5.874683 1.670248 0.000000 16 O 5.161353 7.023125 7.326066 1.465703 2.562984 17 H 2.547493 4.773390 5.873721 2.395554 3.537150 18 H 2.766910 4.848988 5.800156 2.407094 3.498138 19 H 5.343543 5.872790 4.893506 3.330518 2.028854 16 17 18 19 16 O 0.000000 17 H 3.283877 0.000000 18 H 2.538856 1.759799 0.000000 19 H 3.709492 4.723128 4.150757 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 -0.343332 1.727948 0.016481 2 6 0 0.776531 0.729377 0.030077 3 6 0 0.610637 -0.656982 -0.073974 4 6 0 -0.699646 -1.340102 -0.118750 5 1 0 2.201693 2.345435 0.247236 6 1 0 -0.141356 2.514578 -0.750026 7 6 0 2.075100 1.267009 0.149767 8 6 0 1.759940 -1.482016 -0.090781 9 6 0 3.034792 -0.941583 0.014144 10 6 0 3.195032 0.444974 0.143700 11 1 0 1.639374 -2.561101 -0.178509 12 1 0 3.908347 -1.592417 0.001999 13 1 0 4.191302 0.873459 0.237838 14 16 0 -2.206213 -0.282155 -0.329843 15 8 0 -1.639216 1.288792 -0.349077 16 8 0 -2.972623 -0.509569 0.898646 17 1 0 -0.746895 -2.083949 -0.932012 18 1 0 -0.860821 -1.916432 0.816087 19 1 0 -0.451842 2.209366 1.014351 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3160816 0.6783901 0.5504045 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 339.2054025609 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 Reactant Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003898 -0.000009 -0.002731 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.714545493599E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003051371 -0.001976962 -0.004555073 2 6 -0.002062011 0.001216364 0.001177704 3 6 0.003767454 0.000192070 -0.000794416 4 6 -0.008406625 -0.010244060 0.001292110 5 1 0.000091974 -0.000145158 0.000020797 6 1 -0.000388827 -0.000942175 -0.000957132 7 6 -0.000284309 -0.001189984 0.000651493 8 6 -0.001998352 0.000150546 0.000074755 9 6 0.000984120 0.000737101 -0.000003432 10 6 0.001000324 0.000274958 -0.000004552 11 1 -0.000095343 0.000095745 0.000032582 12 1 0.000044280 -0.000168831 0.000030631 13 1 -0.000031835 0.000110628 -0.000026923 14 16 0.003610514 0.001632779 -0.006783774 15 8 -0.002424903 0.005130665 0.007362007 16 8 0.002088885 0.001173684 0.003058541 17 1 0.000599454 0.001722591 0.001715825 18 1 0.000902477 0.001679622 -0.002146568 19 1 -0.000448648 0.000550418 -0.000144575 ------------------------------------------------------------------- Cartesian Forces: Max 0.010244060 RMS 0.002721164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007561928 RMS 0.001182691 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -9.68D-04 DEPred=-6.17D-04 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 1.4270D+00 1.0171D+00 Trust test= 1.57D+00 RLast= 3.39D-01 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.01817 0.01837 0.01910 0.02017 Eigenvalues --- 0.02024 0.02123 0.02153 0.02205 0.02291 Eigenvalues --- 0.04197 0.05192 0.06492 0.07939 0.08393 Eigenvalues --- 0.09828 0.12667 0.12869 0.13240 0.13651 Eigenvalues --- 0.16000 0.16000 0.16012 0.16112 0.18068 Eigenvalues --- 0.22001 0.22555 0.23291 0.24400 0.24758 Eigenvalues --- 0.25400 0.33647 0.33687 0.33697 0.33715 Eigenvalues --- 0.36292 0.37230 0.37250 0.38043 0.39465 Eigenvalues --- 0.39556 0.40106 0.40783 0.42655 0.44796 Eigenvalues --- 0.46128 0.48473 0.50702 0.57177 0.79165 Eigenvalues --- 1.14924 RFO step: Lambda=-1.49913268D-03 EMin= 2.76915235D-03 Quartic linear search produced a step of 1.52329. Iteration 1 RMS(Cart)= 0.07009154 RMS(Int)= 0.02177734 Iteration 2 RMS(Cart)= 0.01914194 RMS(Int)= 0.00323706 Iteration 3 RMS(Cart)= 0.00057552 RMS(Int)= 0.00319940 Iteration 4 RMS(Cart)= 0.00000204 RMS(Int)= 0.00319940 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00319940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83549 0.00000 0.00838 0.00191 0.00875 2.84424 R2 2.11034 -0.00030 0.00637 0.00013 0.00650 2.11684 R3 2.67635 0.00199 0.00286 0.00181 0.00196 2.67831 R4 2.10370 -0.00018 0.00668 -0.00053 0.00615 2.10985 R5 2.64584 -0.00083 -0.00188 0.00596 0.00448 2.65033 R6 2.66556 0.00042 -0.00330 0.00735 0.00336 2.66892 R7 2.79367 0.00222 0.00059 0.00330 0.00714 2.80080 R8 2.67372 -0.00027 -0.00091 0.00541 0.00412 2.67784 R9 3.50164 -0.00756 0.03986 -0.00027 0.04124 3.54287 R10 2.08465 0.00207 -0.00170 0.00091 -0.00079 2.08385 R11 2.09756 0.00232 0.00004 0.00082 0.00086 2.09842 R12 2.06017 0.00017 0.00069 0.00156 0.00225 2.06242 R13 2.62531 0.00124 -0.00884 0.00492 -0.00354 2.62177 R14 2.62415 0.00139 -0.00969 0.00485 -0.00415 2.62000 R15 2.05855 0.00013 0.00154 0.00128 0.00282 2.06137 R16 2.64899 0.00078 -0.00159 0.00848 0.00799 2.65698 R17 2.05870 -0.00012 0.00025 0.00138 0.00163 2.06034 R18 2.05713 -0.00003 0.00026 0.00168 0.00194 2.05906 R19 3.15631 -0.00290 0.02867 0.00274 0.02916 3.18547 R20 2.76978 -0.00376 0.01856 -0.00459 0.01397 2.78375 A1 1.91773 0.00090 -0.00985 0.00450 -0.00026 1.91747 A2 2.07018 -0.00219 0.01269 -0.00916 -0.01195 2.05823 A3 1.93096 0.00094 -0.01106 0.00340 -0.00573 1.92522 A4 1.77904 0.00005 -0.00254 -0.00643 -0.00682 1.77222 A5 1.90526 -0.00044 -0.01072 -0.00218 -0.01394 1.89132 A6 1.85071 0.00070 0.02127 0.00937 0.03804 1.88876 A7 2.17713 -0.00007 -0.00038 -0.00288 -0.01102 2.16611 A8 2.01995 -0.00007 0.00206 0.00309 0.01125 2.03119 A9 2.08609 0.00014 -0.00169 -0.00019 -0.00023 2.08586 A10 2.17100 -0.00044 -0.00154 -0.00294 -0.00787 2.16312 A11 2.07376 0.00081 -0.00281 0.00114 -0.00195 2.07180 A12 2.03773 -0.00036 0.00410 0.00168 0.00928 2.04701 A13 2.04907 0.00063 -0.01699 -0.00372 -0.02242 2.02665 A14 1.95182 -0.00121 0.01222 -0.00175 0.01232 1.96414 A15 1.92103 -0.00149 0.01563 -0.00159 0.01191 1.93293 A16 1.84022 0.00058 -0.01431 -0.00067 -0.01417 1.82605 A17 1.84869 0.00131 -0.01680 0.00333 -0.01322 1.83547 A18 1.83855 0.00034 0.02304 0.00570 0.02809 1.86664 A19 2.08463 0.00015 -0.00678 0.00034 -0.00565 2.07898 A20 2.11325 -0.00027 0.00234 -0.00079 -0.00001 2.11324 A21 2.08530 0.00012 0.00444 0.00044 0.00567 2.09097 A22 2.11520 -0.00040 0.00328 -0.00078 0.00155 2.11674 A23 2.08137 0.00016 -0.00989 -0.00024 -0.00964 2.07173 A24 2.08657 0.00024 0.00659 0.00102 0.00806 2.09464 A25 2.09080 -0.00016 -0.00162 0.00025 -0.00082 2.08998 A26 2.09764 0.00021 0.00520 0.00050 0.00543 2.10306 A27 2.09473 -0.00005 -0.00359 -0.00075 -0.00461 2.09012 A28 2.08695 -0.00011 0.00015 0.00026 0.00066 2.08760 A29 2.09959 0.00017 0.00394 0.00046 0.00428 2.10387 A30 2.09665 -0.00006 -0.00409 -0.00073 -0.00494 2.09171 A31 1.83621 0.00055 0.01630 0.00000 0.00510 1.84131 A32 1.81427 -0.00062 -0.00081 -0.00209 -0.00314 1.81113 A33 1.91038 0.00061 -0.03478 -0.00202 -0.03201 1.87837 A34 2.21341 0.00107 -0.05349 -0.01312 -0.07870 2.13470 D1 -2.23133 0.00005 -0.10708 -0.06260 -0.16992 -2.40125 D2 0.90334 0.00005 -0.11034 -0.05911 -0.16967 0.73367 D3 -0.19640 -0.00065 -0.10957 -0.07376 -0.18706 -0.38346 D4 2.93827 -0.00065 -0.11284 -0.07027 -0.18681 2.75146 D5 1.94686 -0.00059 -0.07980 -0.06500 -0.14882 1.79804 D6 -1.20165 -0.00059 -0.08307 -0.06151 -0.14857 -1.35022 D7 0.35205 0.00181 0.20098 0.12361 0.31982 0.67188 D8 2.45935 0.00175 0.19377 0.11924 0.30776 2.76711 D9 -1.83076 0.00154 0.18860 0.11759 0.30326 -1.52749 D10 -0.07698 0.00014 -0.02981 -0.00445 -0.03709 -0.11407 D11 3.10622 0.00007 -0.02195 -0.00063 -0.02358 3.08264 D12 3.07178 0.00014 -0.02644 -0.00808 -0.03739 3.03439 D13 -0.02820 0.00007 -0.01858 -0.00426 -0.02388 -0.05208 D14 0.02404 -0.00004 0.01360 -0.00089 0.01307 0.03711 D15 -3.11607 -0.00008 0.01378 -0.00096 0.01384 -3.10223 D16 -3.12409 -0.00003 0.01052 0.00239 0.01326 -3.11083 D17 0.01899 -0.00008 0.01070 0.00233 0.01403 0.03302 D18 0.18232 0.00033 0.06497 0.03195 0.09636 0.27868 D19 2.31250 0.00060 0.04216 0.02655 0.06974 2.38224 D20 -1.93340 -0.00067 0.08728 0.03153 0.12080 -1.81260 D21 -3.00010 0.00043 0.05713 0.02819 0.08279 -2.91731 D22 -0.86992 0.00069 0.03432 0.02279 0.05617 -0.81376 D23 1.16737 -0.00057 0.07943 0.02777 0.10722 1.27459 D24 0.01730 -0.00003 0.01334 0.00296 0.01669 0.03399 D25 -3.13420 0.00002 0.01085 0.00288 0.01348 -3.12071 D26 -3.08584 -0.00010 0.02072 0.00661 0.02969 -3.05615 D27 0.04584 -0.00004 0.01822 0.00653 0.02649 0.07233 D28 -0.04427 0.00034 0.01412 0.00848 0.02696 -0.01731 D29 -2.05202 -0.00030 0.04650 0.01160 0.06173 -1.99029 D30 -2.23098 0.00102 0.02207 0.01399 0.03746 -2.19352 D31 2.04445 0.00038 0.05445 0.01711 0.07223 2.11669 D32 2.10865 -0.00013 0.00922 0.00655 0.01728 2.12593 D33 0.10089 -0.00077 0.04160 0.00967 0.05206 0.15295 D34 0.00209 0.00003 0.00310 0.00099 0.00387 0.00596 D35 -3.14059 0.00004 0.00192 0.00060 0.00214 -3.13845 D36 -3.13802 -0.00002 0.00329 0.00093 0.00466 -3.13336 D37 0.00249 0.00000 0.00212 0.00053 0.00293 0.00542 D38 0.00362 -0.00001 0.00033 0.00035 0.00101 0.00463 D39 3.13880 0.00003 -0.00058 0.00069 -0.00009 3.13871 D40 -3.12803 -0.00006 0.00291 0.00044 0.00435 -3.12368 D41 0.00714 -0.00002 0.00200 0.00078 0.00325 0.01040 D42 -0.01334 0.00002 -0.00859 -0.00233 -0.01137 -0.02472 D43 3.12933 0.00001 -0.00741 -0.00194 -0.00966 3.11967 D44 3.13466 -0.00002 -0.00771 -0.00267 -0.01032 3.12434 D45 -0.00585 -0.00003 -0.00654 -0.00228 -0.00861 -0.01446 D46 -0.22225 -0.00171 -0.14575 -0.08751 -0.22755 -0.44980 D47 1.71786 -0.00188 -0.15348 -0.09078 -0.24222 1.47564 Item Value Threshold Converged? Maximum Force 0.007562 0.000450 NO RMS Force 0.001183 0.000300 NO Maximum Displacement 0.409074 0.001800 NO RMS Displacement 0.083171 0.001200 NO Predicted change in Energy=-1.079665D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.809966 -2.269941 -0.507510 2 6 0 -7.117917 -0.933455 -0.492780 3 6 0 -7.787275 0.298443 -0.455758 4 6 0 -9.258005 0.444687 -0.566427 5 1 0 -5.191977 -1.918803 -0.568272 6 1 0 -7.281695 -2.979680 0.179521 7 6 0 -5.705903 -0.957749 -0.510152 8 6 0 -7.020716 1.487319 -0.372107 9 6 0 -5.634746 1.451372 -0.367166 10 6 0 -4.968626 0.216075 -0.451997 11 1 0 -7.541899 2.444345 -0.323376 12 1 0 -5.057537 2.374240 -0.305043 13 1 0 -3.879528 0.187315 -0.468922 14 16 0 -10.264771 -1.114382 -0.300658 15 8 0 -9.137832 -2.335318 -0.016351 16 8 0 -10.873649 -1.367395 -1.617953 17 1 0 -9.666717 1.167171 0.159508 18 1 0 -9.542512 0.805388 -1.577376 19 1 0 -7.796970 -2.701686 -1.537053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505106 0.000000 3 C 2.569006 1.402492 0.000000 4 C 3.077254 2.546502 1.482120 0.000000 5 H 2.642131 2.164684 3.415320 4.703049 0.000000 6 H 1.120184 2.160058 3.377171 4.023497 2.459995 7 C 2.479705 1.412330 2.431684 3.819348 1.091386 8 C 3.841646 2.425727 1.417051 2.475945 3.870973 9 C 4.312707 2.811222 2.443455 3.765783 3.405080 10 C 3.775788 2.437731 2.819855 4.296991 2.149677 11 H 4.725490 3.408517 2.163938 2.646266 4.961771 12 H 5.402340 3.901443 3.432654 4.629841 4.303207 13 H 4.635509 3.426931 3.909349 5.385514 2.483572 14 S 2.721061 3.157901 2.856242 1.874809 5.143146 15 O 1.417300 2.504449 2.992288 2.836451 4.005980 16 O 3.381394 3.944597 3.694783 2.645686 5.804074 17 H 3.963101 3.366673 2.159986 1.102728 5.484176 18 H 3.688357 3.174679 2.143800 1.110436 5.231316 19 H 1.116482 2.162929 3.189055 3.602277 2.887461 6 7 8 9 10 6 H 0.000000 7 C 2.654614 0.000000 8 C 4.508489 2.779594 0.000000 9 C 4.758731 2.414409 1.386445 0.000000 10 C 3.995241 1.387379 2.415267 1.406012 0.000000 11 H 5.453499 3.870402 1.090828 2.150615 3.406386 12 H 5.817743 3.400676 2.155272 1.090283 2.164989 13 H 4.693088 2.156042 3.400948 2.165407 1.089609 14 S 3.550866 4.566367 4.159068 5.293831 5.462799 15 O 1.974541 3.730909 4.384210 5.170465 4.907309 16 O 4.328107 5.301004 4.954454 6.079146 6.223836 17 H 4.783837 4.544422 2.717798 4.076143 4.832243 18 H 4.746021 4.355134 2.877005 4.141562 4.747020 19 H 1.813675 2.910053 4.416722 4.826152 4.205973 11 12 13 14 15 11 H 0.000000 12 H 2.485419 0.000000 13 H 4.304455 2.489419 0.000000 14 S 4.480969 6.267838 6.518747 0.000000 15 O 5.048410 6.237956 5.849638 1.685677 0.000000 16 O 5.225500 7.039228 7.256386 1.473097 2.552462 17 H 2.525707 4.787208 5.903100 2.403103 3.546558 18 H 2.874221 4.918854 5.803454 2.416026 3.530524 19 H 5.293365 5.898082 4.983331 3.184062 2.060260 16 17 18 19 16 O 0.000000 17 H 3.322661 0.000000 18 H 2.548443 1.778505 0.000000 19 H 3.354524 4.619776 3.917667 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 -0.405748 1.679679 0.055453 2 6 0 0.752412 0.718427 0.057770 3 6 0 0.619380 -0.673565 -0.050147 4 6 0 -0.681505 -1.383695 -0.040409 5 1 0 2.134774 2.369073 0.282043 6 1 0 -0.160681 2.569353 -0.579554 7 6 0 2.040130 1.287666 0.169235 8 6 0 1.792106 -1.466879 -0.108455 9 6 0 3.052512 -0.895993 -0.020724 10 6 0 3.178725 0.495685 0.134745 11 1 0 1.688725 -2.547821 -0.212292 12 1 0 3.946300 -1.518852 -0.064364 13 1 0 4.167859 0.943809 0.224452 14 16 0 -2.201021 -0.326783 -0.338599 15 8 0 -1.626127 1.247284 -0.521130 16 8 0 -2.928802 -0.390239 0.940589 17 1 0 -0.737291 -2.174143 -0.807279 18 1 0 -0.855635 -1.872311 0.941427 19 1 0 -0.616367 2.035117 1.092678 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3149556 0.6802303 0.5560963 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 339.3587961595 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 Reactant Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.009736 0.000120 -0.004981 Ang= 1.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.733010804606E-01 A.U. after 18 cycles NFock= 17 Conv=0.28D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007542709 -0.004540036 -0.005892338 2 6 -0.004103552 0.001977338 0.002306639 3 6 0.003227676 -0.000449653 -0.001505481 4 6 -0.009032960 -0.017731072 0.003580140 5 1 0.000166177 0.000621138 0.000165365 6 1 -0.001757979 0.000146052 -0.001665419 7 6 -0.002485616 -0.002720229 0.000899888 8 6 -0.005611481 -0.000492865 -0.000282009 9 6 0.003207893 -0.001603716 -0.000084489 10 6 0.000534200 0.003292185 0.000138818 11 1 0.000889050 -0.000203521 -0.000013397 12 1 -0.000540654 -0.000523266 -0.000041981 13 1 -0.000670430 -0.000137905 0.000022889 14 16 0.005458117 0.000855405 -0.011879098 15 8 -0.001269094 0.012445416 0.005065728 16 8 0.002937793 0.003483537 0.007743900 17 1 0.001445328 0.002075582 -0.000027216 18 1 0.002076804 0.002026504 -0.000385296 19 1 -0.002013982 0.001479107 0.001853358 ------------------------------------------------------------------- Cartesian Forces: Max 0.017731072 RMS 0.004388111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013828201 RMS 0.002228814 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.85D-03 DEPred=-1.08D-03 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 8.11D-01 DXNew= 1.7106D+00 2.4329D+00 Trust test= 1.71D+00 RLast= 8.11D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00120 0.01828 0.01839 0.01938 0.02019 Eigenvalues --- 0.02030 0.02126 0.02156 0.02206 0.02292 Eigenvalues --- 0.04249 0.05283 0.06649 0.07932 0.08516 Eigenvalues --- 0.09942 0.12511 0.12738 0.13196 0.13354 Eigenvalues --- 0.16000 0.16001 0.16011 0.16159 0.17978 Eigenvalues --- 0.22000 0.22506 0.23106 0.24322 0.24616 Eigenvalues --- 0.25487 0.33647 0.33687 0.33697 0.33744 Eigenvalues --- 0.35654 0.37230 0.37253 0.38116 0.39440 Eigenvalues --- 0.39526 0.39978 0.40759 0.42724 0.44950 Eigenvalues --- 0.46299 0.48475 0.49711 0.57350 0.91572 Eigenvalues --- 1.15373 RFO step: Lambda=-1.78319690D-03 EMin= 1.20166785D-03 Quartic linear search produced a step of 0.80991. Iteration 1 RMS(Cart)= 0.07881373 RMS(Int)= 0.03049816 Iteration 2 RMS(Cart)= 0.02878583 RMS(Int)= 0.00547252 Iteration 3 RMS(Cart)= 0.00116657 RMS(Int)= 0.00537573 Iteration 4 RMS(Cart)= 0.00000757 RMS(Int)= 0.00537572 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00537572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84424 -0.00364 0.00709 0.00001 0.00372 2.84796 R2 2.11684 -0.00194 0.00527 -0.00193 0.00334 2.12018 R3 2.67831 0.00078 0.00158 0.00512 0.00123 2.67954 R4 2.10985 -0.00230 0.00498 -0.00320 0.00178 2.11162 R5 2.65033 -0.00390 0.00363 -0.00222 0.00176 2.65209 R6 2.66892 -0.00156 0.00272 -0.00333 -0.00186 2.66705 R7 2.80080 -0.00190 0.00578 0.00057 0.01196 2.81276 R8 2.67784 -0.00243 0.00334 -0.00345 -0.00072 2.67711 R9 3.54287 -0.01383 0.03340 -0.01075 0.02640 3.56928 R10 2.08385 0.00081 -0.00064 0.00161 0.00097 2.08482 R11 2.09842 0.00048 0.00070 0.00133 0.00203 2.10045 R12 2.06242 -0.00048 0.00182 -0.00123 0.00059 2.06301 R13 2.62177 0.00152 -0.00287 -0.00048 -0.00273 2.61903 R14 2.62000 0.00178 -0.00336 -0.00059 -0.00270 2.61730 R15 2.06137 -0.00060 0.00228 -0.00116 0.00112 2.06249 R16 2.65698 -0.00205 0.00647 -0.00460 0.00377 2.66075 R17 2.06034 -0.00073 0.00132 -0.00122 0.00010 2.06043 R18 2.05906 -0.00067 0.00157 -0.00116 0.00041 2.05947 R19 3.18547 -0.00579 0.02361 -0.00475 0.01548 3.20095 R20 2.78375 -0.00874 0.01132 -0.00086 0.01046 2.79421 A1 1.91747 0.00169 -0.00021 0.00744 0.01585 1.93332 A2 2.05823 -0.00484 -0.00968 -0.02326 -0.05983 1.99840 A3 1.92522 0.00255 -0.00464 0.00878 0.00852 1.93374 A4 1.77222 0.00092 -0.00552 0.00137 0.00301 1.77523 A5 1.89132 -0.00028 -0.01129 -0.00034 -0.01328 1.87804 A6 1.88876 0.00003 0.03081 0.00660 0.04722 1.93597 A7 2.16611 -0.00038 -0.00892 -0.00640 -0.03010 2.13601 A8 2.03119 -0.00018 0.00911 0.00666 0.02719 2.05838 A9 2.08586 0.00056 -0.00018 -0.00026 0.00291 2.08877 A10 2.16312 0.00036 -0.00638 -0.00225 -0.01436 2.14876 A11 2.07180 0.00136 -0.00158 0.00173 -0.00053 2.07127 A12 2.04701 -0.00170 0.00752 0.00049 0.01425 2.06127 A13 2.02665 0.00202 -0.01816 -0.00021 -0.02190 2.00476 A14 1.96414 -0.00239 0.00998 -0.00652 0.00582 1.96996 A15 1.93293 -0.00214 0.00964 -0.00739 0.00072 1.93366 A16 1.82605 0.00089 -0.01148 0.00705 -0.00293 1.82312 A17 1.83547 0.00190 -0.01071 0.00930 -0.00089 1.83458 A18 1.86664 -0.00002 0.02275 -0.00077 0.02139 1.88803 A19 2.07898 0.00075 -0.00458 0.00064 -0.00252 2.07646 A20 2.11324 -0.00059 -0.00001 -0.00080 -0.00364 2.10960 A21 2.09097 -0.00016 0.00459 0.00015 0.00616 2.09712 A22 2.11674 -0.00088 0.00125 -0.00181 -0.00212 2.11462 A23 2.07173 0.00114 -0.00781 0.00254 -0.00449 2.06724 A24 2.09464 -0.00026 0.00653 -0.00070 0.00660 2.10123 A25 2.08998 -0.00012 -0.00067 0.00071 0.00106 2.09103 A26 2.10306 -0.00012 0.00440 0.00000 0.00389 2.10695 A27 2.09012 0.00025 -0.00373 -0.00071 -0.00495 2.08517 A28 2.08760 -0.00030 0.00053 0.00056 0.00146 2.08906 A29 2.10387 -0.00001 0.00347 0.00030 0.00358 2.10745 A30 2.09171 0.00031 -0.00400 -0.00086 -0.00505 2.08666 A31 1.84131 -0.00201 0.00413 -0.01008 -0.02533 1.81598 A32 1.81113 -0.00029 -0.00254 0.00088 -0.00333 1.80780 A33 1.87837 0.00217 -0.02592 0.00928 -0.01044 1.86793 A34 2.13470 0.00402 -0.06374 -0.01193 -0.10004 2.03466 D1 -2.40125 0.00084 -0.13762 -0.05665 -0.19219 -2.59344 D2 0.73367 0.00091 -0.13741 -0.05728 -0.19310 0.54057 D3 -0.38346 0.00016 -0.15150 -0.06443 -0.21513 -0.59859 D4 2.75146 0.00023 -0.15130 -0.06505 -0.21605 2.53542 D5 1.79804 -0.00147 -0.12053 -0.06638 -0.19123 1.60682 D6 -1.35022 -0.00140 -0.12033 -0.06700 -0.19214 -1.54236 D7 0.67188 0.00195 0.25903 0.10568 0.35558 1.02746 D8 2.76711 0.00212 0.24926 0.10340 0.34610 3.11321 D9 -1.52749 0.00223 0.24562 0.10608 0.35070 -1.17680 D10 -0.11407 0.00090 -0.03004 0.00209 -0.02936 -0.14344 D11 3.08264 0.00052 -0.01910 0.00266 -0.01731 3.06533 D12 3.03439 0.00083 -0.03028 0.00271 -0.02852 3.00587 D13 -0.05208 0.00045 -0.01934 0.00327 -0.01646 -0.06855 D14 0.03711 -0.00026 0.01059 -0.00243 0.00869 0.04580 D15 -3.10223 -0.00045 0.01121 -0.00245 0.00961 -3.09261 D16 -3.11083 -0.00020 0.01074 -0.00305 0.00767 -3.10316 D17 0.03302 -0.00039 0.01136 -0.00307 0.00859 0.04161 D18 0.27868 0.00046 0.07804 0.02198 0.09876 0.37744 D19 2.38224 0.00128 0.05648 0.02607 0.08281 2.46504 D20 -1.81260 -0.00184 0.09783 0.01558 0.11478 -1.69782 D21 -2.91731 0.00093 0.06705 0.02147 0.08634 -2.83097 D22 -0.81376 0.00175 0.04549 0.02555 0.07039 -0.74336 D23 1.27459 -0.00137 0.08684 0.01507 0.10236 1.37696 D24 0.03399 -0.00025 0.01352 -0.00159 0.01198 0.04597 D25 -3.12071 -0.00002 0.01092 -0.00001 0.01065 -3.11006 D26 -3.05615 -0.00067 0.02405 -0.00097 0.02431 -3.03184 D27 0.07233 -0.00044 0.02145 0.00060 0.02298 0.09531 D28 -0.01731 0.00003 0.02183 0.01194 0.03725 0.01994 D29 -1.99029 -0.00149 0.05000 0.00519 0.05943 -1.93085 D30 -2.19352 0.00109 0.03034 0.01503 0.04606 -2.14746 D31 2.11669 -0.00042 0.05850 0.00828 0.06825 2.18493 D32 2.12593 0.00001 0.01400 0.00938 0.02387 2.14980 D33 0.15295 -0.00150 0.04216 0.00263 0.04605 0.19900 D34 0.00596 0.00005 0.00313 0.00097 0.00410 0.01006 D35 -3.13845 0.00012 0.00173 0.00085 0.00244 -3.13600 D36 -3.13336 -0.00014 0.00377 0.00094 0.00504 -3.12832 D37 0.00542 -0.00007 0.00237 0.00083 0.00339 0.00880 D38 0.00463 -0.00006 0.00082 -0.00045 0.00046 0.00509 D39 3.13871 0.00011 -0.00007 0.00107 0.00089 3.13960 D40 -3.12368 -0.00030 0.00353 -0.00207 0.00190 -3.12178 D41 0.01040 -0.00013 0.00263 -0.00054 0.00232 0.01272 D42 -0.02472 0.00020 -0.00921 0.00078 -0.00863 -0.03334 D43 3.11967 0.00013 -0.00783 0.00090 -0.00701 3.11266 D44 3.12434 0.00003 -0.00836 -0.00073 -0.00909 3.11525 D45 -0.01446 -0.00004 -0.00697 -0.00062 -0.00747 -0.02193 D46 -0.44980 -0.00239 -0.18430 -0.07664 -0.25001 -0.69982 D47 1.47564 -0.00270 -0.19617 -0.07626 -0.26864 1.20700 Item Value Threshold Converged? Maximum Force 0.013828 0.000450 NO RMS Force 0.002229 0.000300 NO Maximum Displacement 0.439878 0.001800 NO RMS Displacement 0.099016 0.001200 NO Predicted change in Energy=-1.529262D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.855542 -2.236446 -0.528731 2 6 0 -7.117364 -0.922770 -0.503712 3 6 0 -7.782345 0.312462 -0.463672 4 6 0 -9.256289 0.447954 -0.620537 5 1 0 -5.201237 -1.922247 -0.580202 6 1 0 -7.263285 -3.035590 -0.009721 7 6 0 -5.706459 -0.956875 -0.512277 8 6 0 -7.012041 1.495732 -0.347687 9 6 0 -5.627882 1.450780 -0.328775 10 6 0 -4.966359 0.212164 -0.432217 11 1 0 -7.534318 2.452137 -0.286735 12 1 0 -5.042023 2.366155 -0.241093 13 1 0 -3.876968 0.183876 -0.444218 14 16 0 -10.242385 -1.118191 -0.243319 15 8 0 -9.063953 -2.246119 0.213050 16 8 0 -10.751206 -1.535431 -1.567464 17 1 0 -9.689773 1.213417 0.045266 18 1 0 -9.519069 0.710604 -1.668112 19 1 0 -8.029744 -2.573669 -1.579716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507076 0.000000 3 C 2.550789 1.403425 0.000000 4 C 3.029277 2.543134 1.488448 0.000000 5 H 2.673332 2.162487 3.416083 4.697119 0.000000 6 H 1.121950 2.174702 3.418325 4.059586 2.411850 7 C 2.501226 1.411343 2.433697 3.819235 1.091699 8 C 3.830591 2.425817 1.416668 2.491773 3.875004 9 C 4.312550 2.807649 2.440425 3.775728 3.409186 10 C 3.788454 2.433107 2.817947 4.300530 2.152389 11 H 4.705800 3.407481 2.161257 2.663336 4.966350 12 H 5.402089 3.897824 3.431699 4.645806 4.304734 13 H 4.657699 3.424671 3.907541 5.388684 2.491573 14 S 2.651221 3.141934 2.854317 1.888780 5.115972 15 O 1.417952 2.460530 2.940546 2.826639 3.956604 16 O 3.155195 3.835587 3.667043 2.658056 5.650351 17 H 3.949105 3.388504 2.170028 1.103239 5.510949 18 H 3.570800 3.129205 2.150675 1.111509 5.172922 19 H 1.117424 2.171564 3.104274 3.399212 3.069825 6 7 8 9 10 6 H 0.000000 7 C 2.645246 0.000000 8 C 4.550849 2.783328 0.000000 9 C 4.785796 2.415915 1.385018 0.000000 10 C 4.000284 1.385932 2.416508 1.408006 0.000000 11 H 5.501394 3.874700 1.091421 2.153830 3.410727 12 H 5.845201 3.399638 2.156379 1.090335 2.163777 13 H 4.692642 2.157077 3.399848 2.164272 1.089824 14 S 3.550497 4.546756 4.156755 5.282097 5.444445 15 O 1.978711 3.668926 4.304210 5.076142 4.821805 16 O 4.103978 5.186292 4.965597 6.058073 6.148766 17 H 4.893355 4.570319 2.721096 4.085977 4.851921 18 H 4.676836 4.318847 2.940261 4.181270 4.743737 19 H 1.807129 3.025079 4.371915 4.850771 4.296736 11 12 13 14 15 11 H 0.000000 12 H 2.494196 0.000000 13 H 4.306509 2.482126 0.000000 14 S 4.481379 6.259748 6.500329 0.000000 15 O 4.966204 6.136387 5.765561 1.693870 0.000000 16 O 5.281035 7.041051 7.174458 1.478630 2.553846 17 H 2.508114 4.797123 5.923534 2.413515 3.519687 18 H 2.979995 4.982085 5.797298 2.428521 3.533853 19 H 5.213058 5.926234 5.112627 2.966506 2.095445 16 17 18 19 16 O 0.000000 17 H 3.359122 0.000000 18 H 2.563780 1.793774 0.000000 19 H 2.912807 4.442779 3.607264 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 -0.478298 1.611382 0.104043 2 6 0 0.728699 0.709018 0.090861 3 6 0 0.622924 -0.686293 -0.016466 4 6 0 -0.675372 -1.411027 0.051837 5 1 0 2.071132 2.391266 0.301254 6 1 0 -0.238250 2.603784 -0.361024 7 6 0 2.003280 1.308262 0.181650 8 6 0 1.810430 -1.452429 -0.115522 9 6 0 3.057379 -0.852814 -0.053446 10 6 0 3.155881 0.541357 0.117039 11 1 0 1.723067 -2.534419 -0.228941 12 1 0 3.966767 -1.449634 -0.128617 13 1 0 4.138989 1.005592 0.192563 14 16 0 -2.193575 -0.359738 -0.344825 15 8 0 -1.553874 1.166584 -0.705822 16 8 0 -2.884555 -0.242631 0.957166 17 1 0 -0.732705 -2.255602 -0.655653 18 1 0 -0.854481 -1.803923 1.076046 19 1 0 -0.819415 1.802395 1.150842 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3368692 0.6861037 0.5668654 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2978339195 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 Reactant Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.012303 0.001024 -0.003652 Ang= 1.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.751567508094E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013309601 -0.007095104 -0.004997562 2 6 -0.003784080 0.001405219 0.001707416 3 6 -0.000049067 0.000267687 -0.002508912 4 6 -0.006784153 -0.020286841 0.006154755 5 1 0.000288325 0.000965529 0.000274203 6 1 -0.002228301 0.001846367 -0.001836420 7 6 -0.003955792 -0.004457719 0.001058345 8 6 -0.008412412 -0.000359105 -0.000478788 9 6 0.005029651 -0.002683605 -0.000038155 10 6 0.001102860 0.005543986 0.000399594 11 1 0.001506834 -0.000262856 -0.000056940 12 1 -0.000865761 -0.000367458 -0.000139870 13 1 -0.000788443 -0.000447683 0.000045898 14 16 0.004862327 0.003138289 -0.012102298 15 8 -0.003840443 0.012452492 -0.001074253 16 8 0.003161101 0.004899780 0.010139516 17 1 0.002011844 0.001590780 -0.001684240 18 1 0.002296185 0.002139332 0.001408622 19 1 -0.002860279 0.001710909 0.003729090 ------------------------------------------------------------------- Cartesian Forces: Max 0.020286841 RMS 0.005124393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016210819 RMS 0.002775986 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.86D-03 DEPred=-1.53D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 9.15D-01 DXNew= 2.8769D+00 2.7454D+00 Trust test= 1.21D+00 RLast= 9.15D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.01832 0.01858 0.01972 0.02021 Eigenvalues --- 0.02053 0.02128 0.02158 0.02209 0.02295 Eigenvalues --- 0.04297 0.05559 0.06985 0.07855 0.08565 Eigenvalues --- 0.09686 0.12164 0.12523 0.12758 0.13112 Eigenvalues --- 0.16000 0.16000 0.16015 0.16147 0.17358 Eigenvalues --- 0.21953 0.22058 0.22429 0.23339 0.24227 Eigenvalues --- 0.24737 0.33647 0.33686 0.33696 0.33743 Eigenvalues --- 0.34780 0.37230 0.37246 0.38176 0.39333 Eigenvalues --- 0.39403 0.39849 0.40794 0.42648 0.45192 Eigenvalues --- 0.46442 0.48479 0.49045 0.57273 0.76311 Eigenvalues --- 1.15215 RFO step: Lambda=-1.72967422D-03 EMin= 2.44859544D-03 Quartic linear search produced a step of 0.08457. Iteration 1 RMS(Cart)= 0.02820938 RMS(Int)= 0.00096476 Iteration 2 RMS(Cart)= 0.00092106 RMS(Int)= 0.00052282 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00052282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84796 -0.00481 0.00031 -0.00074 -0.00076 2.84720 R2 2.12018 -0.00334 0.00028 -0.00532 -0.00504 2.11514 R3 2.67954 0.00267 0.00010 0.01064 0.01019 2.68973 R4 2.11162 -0.00358 0.00015 -0.00548 -0.00533 2.10630 R5 2.65209 -0.00330 0.00015 0.00152 0.00159 2.65368 R6 2.66705 -0.00217 -0.00016 -0.00378 -0.00405 2.66300 R7 2.81276 -0.00546 0.00101 -0.00036 0.00104 2.81380 R8 2.67711 -0.00302 -0.00006 -0.00423 -0.00434 2.67278 R9 3.56928 -0.01621 0.00223 -0.02044 -0.01777 3.55150 R10 2.08482 -0.00070 0.00008 0.00157 0.00166 2.08648 R11 2.10045 -0.00136 0.00017 0.00115 0.00132 2.10177 R12 2.06301 -0.00074 0.00005 -0.00138 -0.00133 2.06168 R13 2.61903 0.00288 -0.00023 0.00346 0.00328 2.62231 R14 2.61730 0.00302 -0.00023 0.00334 0.00322 2.62053 R15 2.06249 -0.00095 0.00009 -0.00159 -0.00150 2.06099 R16 2.66075 -0.00288 0.00032 -0.00378 -0.00331 2.65744 R17 2.06043 -0.00078 0.00001 -0.00100 -0.00099 2.05945 R18 2.05947 -0.00078 0.00003 -0.00102 -0.00098 2.05849 R19 3.20095 -0.00473 0.00131 -0.01184 -0.01065 3.19030 R20 2.79421 -0.01155 0.00088 -0.00638 -0.00549 2.78871 A1 1.93332 0.00183 0.00134 0.00981 0.01181 1.94513 A2 1.99840 -0.00586 -0.00506 -0.02887 -0.03611 1.96229 A3 1.93374 0.00322 0.00072 0.01160 0.01258 1.94633 A4 1.77523 0.00259 0.00025 0.01269 0.01406 1.78930 A5 1.87804 -0.00002 -0.00112 0.00066 -0.00075 1.87728 A6 1.93597 -0.00154 0.00399 -0.00431 0.00005 1.93603 A7 2.13601 -0.00082 -0.00255 -0.00869 -0.01262 2.12339 A8 2.05838 -0.00001 0.00230 0.00820 0.01153 2.06991 A9 2.08877 0.00082 0.00025 0.00043 0.00098 2.08975 A10 2.14876 0.00155 -0.00121 -0.00015 -0.00191 2.14685 A11 2.07127 0.00133 -0.00004 0.00258 0.00247 2.07374 A12 2.06127 -0.00283 0.00121 -0.00187 -0.00008 2.06119 A13 2.00476 0.00313 -0.00185 0.00579 0.00339 2.00815 A14 1.96996 -0.00291 0.00049 -0.01153 -0.01099 1.95897 A15 1.93366 -0.00208 0.00006 -0.01134 -0.01122 1.92243 A16 1.82312 0.00069 -0.00025 0.01206 0.01199 1.83511 A17 1.83458 0.00186 -0.00008 0.01412 0.01422 1.84880 A18 1.88803 -0.00037 0.00181 -0.00704 -0.00550 1.88253 A19 2.07646 0.00109 -0.00021 0.00216 0.00208 2.07853 A20 2.10960 -0.00072 -0.00031 -0.00141 -0.00197 2.10763 A21 2.09712 -0.00037 0.00052 -0.00075 -0.00011 2.09702 A22 2.11462 -0.00098 -0.00018 -0.00277 -0.00308 2.11154 A23 2.06724 0.00172 -0.00038 0.00545 0.00513 2.07237 A24 2.10123 -0.00073 0.00056 -0.00263 -0.00201 2.09923 A25 2.09103 0.00002 0.00009 0.00139 0.00156 2.09259 A26 2.10695 -0.00055 0.00033 -0.00207 -0.00178 2.10518 A27 2.08517 0.00053 -0.00042 0.00069 0.00023 2.08541 A28 2.08906 -0.00042 0.00012 0.00050 0.00064 2.08970 A29 2.10745 -0.00027 0.00030 -0.00124 -0.00095 2.10651 A30 2.08666 0.00069 -0.00043 0.00074 0.00031 2.08697 A31 1.81598 -0.00330 -0.00214 -0.01672 -0.02039 1.79559 A32 1.80780 0.00010 -0.00028 0.00018 -0.00019 1.80760 A33 1.86793 0.00194 -0.00088 0.01254 0.01192 1.87985 A34 2.03466 0.00535 -0.00846 0.00183 -0.00978 2.02488 D1 -2.59344 0.00120 -0.01625 -0.03786 -0.05358 -2.64702 D2 0.54057 0.00118 -0.01633 -0.04752 -0.06339 0.47717 D3 -0.59859 0.00205 -0.01819 -0.03320 -0.05065 -0.64924 D4 2.53542 0.00203 -0.01827 -0.04286 -0.06046 2.47495 D5 1.60682 -0.00206 -0.01617 -0.05257 -0.06889 1.53793 D6 -1.54236 -0.00208 -0.01625 -0.06223 -0.07870 -1.62106 D7 1.02746 0.00033 0.03007 0.05794 0.08754 1.11500 D8 3.11321 0.00129 0.02927 0.06358 0.09258 -3.07740 D9 -1.17680 0.00198 0.02966 0.06912 0.09901 -1.07779 D10 -0.14344 0.00169 -0.00248 0.01291 0.01076 -0.13268 D11 3.06533 0.00091 -0.00146 0.00300 0.00166 3.06700 D12 3.00587 0.00171 -0.00241 0.02270 0.02064 3.02651 D13 -0.06855 0.00093 -0.00139 0.01279 0.01154 -0.05700 D14 0.04580 -0.00039 0.00074 -0.00075 0.00007 0.04587 D15 -3.09261 -0.00075 0.00081 -0.00098 -0.00014 -3.09275 D16 -3.10316 -0.00042 0.00065 -0.01018 -0.00961 -3.11278 D17 0.04161 -0.00078 0.00073 -0.01042 -0.00982 0.03179 D18 0.37744 0.00061 0.00835 0.00652 0.01481 0.39225 D19 2.46504 0.00162 0.00700 0.01802 0.02479 2.48984 D20 -1.69782 -0.00242 0.00971 -0.00745 0.00232 -1.69550 D21 -2.83097 0.00153 0.00730 0.01654 0.02394 -2.80703 D22 -0.74336 0.00255 0.00595 0.02803 0.03392 -0.70944 D23 1.37696 -0.00150 0.00866 0.00257 0.01144 1.38840 D24 0.04597 -0.00052 0.00101 -0.00665 -0.00568 0.04028 D25 -3.11006 -0.00008 0.00090 -0.00292 -0.00201 -3.11207 D26 -3.03184 -0.00142 0.00206 -0.01611 -0.01425 -3.04610 D27 0.09531 -0.00098 0.00194 -0.01239 -0.01058 0.08473 D28 0.01994 -0.00070 0.00315 0.00634 0.00935 0.02930 D29 -1.93085 -0.00168 0.00503 -0.00139 0.00372 -1.92713 D30 -2.14746 0.00052 0.00390 0.00847 0.01230 -2.13516 D31 2.18493 -0.00045 0.00577 0.00073 0.00666 2.19160 D32 2.14980 -0.00009 0.00202 0.00569 0.00753 2.15733 D33 0.19900 -0.00107 0.00389 -0.00205 0.00190 0.20090 D34 0.01006 0.00008 0.00035 0.00123 0.00163 0.01169 D35 -3.13600 0.00023 0.00021 0.00152 0.00177 -3.13423 D36 -3.12832 -0.00029 0.00043 0.00099 0.00142 -3.12690 D37 0.00880 -0.00014 0.00029 0.00128 0.00156 0.01036 D38 0.00509 -0.00014 0.00004 -0.00236 -0.00237 0.00272 D39 3.13960 0.00018 0.00008 0.00090 0.00098 3.14058 D40 -3.12178 -0.00061 0.00016 -0.00623 -0.00616 -3.12794 D41 0.01272 -0.00029 0.00020 -0.00297 -0.00280 0.00992 D42 -0.03334 0.00041 -0.00073 0.00511 0.00442 -0.02892 D43 3.11266 0.00027 -0.00059 0.00483 0.00429 3.11695 D44 3.11525 0.00010 -0.00077 0.00190 0.00111 3.11637 D45 -0.02193 -0.00004 -0.00063 0.00162 0.00098 -0.02095 D46 -0.69982 -0.00177 -0.02114 -0.04306 -0.06329 -0.76311 D47 1.20700 -0.00229 -0.02272 -0.04509 -0.06763 1.13937 Item Value Threshold Converged? Maximum Force 0.016211 0.000450 NO RMS Force 0.002776 0.000300 NO Maximum Displacement 0.133160 0.001800 NO RMS Displacement 0.028411 0.001200 NO Predicted change in Energy=-9.917553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.860307 -2.232703 -0.547250 2 6 0 -7.109790 -0.926653 -0.515344 3 6 0 -7.779006 0.307279 -0.476259 4 6 0 -9.254717 0.434803 -0.628352 5 1 0 -5.191603 -1.921395 -0.561951 6 1 0 -7.265911 -3.057832 -0.079651 7 6 0 -5.700992 -0.958371 -0.503843 8 6 0 -7.016899 1.492624 -0.355435 9 6 0 -5.631178 1.450263 -0.324062 10 6 0 -4.965408 0.215039 -0.416422 11 1 0 -7.539278 2.448232 -0.297079 12 1 0 -5.049780 2.367401 -0.231741 13 1 0 -3.876398 0.189788 -0.414495 14 16 0 -10.233856 -1.117064 -0.222099 15 8 0 -9.034361 -2.204207 0.256926 16 8 0 -10.742122 -1.559352 -1.535038 17 1 0 -9.675677 1.220343 0.023407 18 1 0 -9.510751 0.690685 -1.680007 19 1 0 -8.100209 -2.540936 -1.591176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506672 0.000000 3 C 2.542274 1.404268 0.000000 4 C 3.011070 2.543039 1.488999 0.000000 5 H 2.686841 2.161278 3.415990 4.697337 0.000000 6 H 1.119282 2.180854 3.427030 4.056466 2.413888 7 C 2.507678 1.409201 2.433264 3.819083 1.090995 8 C 3.824420 2.426335 1.414372 2.490241 3.876839 9 C 4.310808 2.805817 2.437774 3.775419 3.408503 10 C 3.793284 2.431383 2.815746 4.300161 2.153298 11 H 4.698595 3.409098 2.161770 2.665777 4.967431 12 H 5.399960 3.895493 3.428202 4.644754 4.303827 13 H 4.664506 3.422197 3.904865 5.388143 2.491706 14 S 2.642746 3.143571 2.849498 1.879374 5.117301 15 O 1.423346 2.435676 2.901903 2.792248 3.939204 16 O 3.119933 3.825430 3.658603 2.647849 5.646790 17 H 3.942683 3.388750 2.163496 1.104115 5.506368 18 H 3.543063 3.120391 2.143583 1.112208 5.169918 19 H 1.114603 2.178130 3.075474 3.333907 3.146923 6 7 8 9 10 6 H 0.000000 7 C 2.652668 0.000000 8 C 4.565601 2.785859 0.000000 9 C 4.801562 2.416342 1.386723 0.000000 10 C 4.014650 1.387666 2.417552 1.406257 0.000000 11 H 5.517131 3.876465 1.090629 2.153489 3.409721 12 H 5.862382 3.399835 2.156408 1.089812 2.161918 13 H 4.706161 2.157637 3.400532 2.162459 1.089304 14 S 3.549023 4.544383 4.144522 5.271262 5.437721 15 O 1.992329 3.638987 4.255784 5.027360 4.781478 16 O 4.055568 5.180495 4.958155 6.053593 6.145745 17 H 4.911250 4.563212 2.699400 4.065904 4.836396 18 H 4.653152 4.314743 2.935455 4.179310 4.741628 19 H 1.802204 3.072954 4.355481 4.861209 4.336176 11 12 13 14 15 11 H 0.000000 12 H 2.491667 0.000000 13 H 4.304770 2.480368 0.000000 14 S 4.469643 6.246298 6.493239 0.000000 15 O 4.918067 6.084019 5.725958 1.688234 0.000000 16 O 5.277450 7.037097 7.173093 1.475724 2.558011 17 H 2.484879 4.772816 5.906390 2.415639 3.491900 18 H 2.981303 4.980875 5.796409 2.432351 3.515545 19 H 5.184700 5.936746 5.165463 2.907616 2.097977 16 17 18 19 16 O 0.000000 17 H 3.360470 0.000000 18 H 2.569037 1.791468 0.000000 19 H 2.818929 4.385909 3.527165 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 -0.486603 1.603354 0.130360 2 6 0 0.728849 0.713269 0.108303 3 6 0 0.618385 -0.682666 0.002799 4 6 0 -0.684337 -1.400619 0.070455 5 1 0 2.076818 2.393498 0.284187 6 1 0 -0.258528 2.617846 -0.283863 7 6 0 2.003511 1.310458 0.175001 8 6 0 1.799183 -1.453806 -0.104473 9 6 0 3.049262 -0.855306 -0.058622 10 6 0 3.153896 0.538064 0.099902 11 1 0 1.711019 -2.535289 -0.214441 12 1 0 3.955282 -1.455345 -0.140914 13 1 0 4.138640 1.000057 0.158430 14 16 0 -2.190363 -0.358562 -0.351501 15 8 0 -1.515055 1.139785 -0.737570 16 8 0 -2.886889 -0.217134 0.941794 17 1 0 -0.724617 -2.259517 -0.622179 18 1 0 -0.857319 -1.784226 1.099984 19 1 0 -0.872809 1.742275 1.166645 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3528782 0.6886882 0.5701216 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7808391841 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 Reactant Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002339 0.000813 0.000816 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.766247319882E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010697714 -0.005088986 -0.003190505 2 6 -0.002945856 0.000860946 0.001216173 3 6 -0.000577865 -0.000029070 -0.001921109 4 6 -0.005095439 -0.015952717 0.005028004 5 1 0.000377494 0.000706597 0.000212011 6 1 -0.002451037 0.002065107 -0.000900894 7 6 -0.003336697 -0.003773880 0.000674240 8 6 -0.006526943 -0.000248556 -0.000281089 9 6 0.004246704 -0.002143503 0.000136631 10 6 0.000947060 0.004524555 0.000227056 11 1 0.001217907 -0.000091229 -0.000130437 12 1 -0.000698110 -0.000082740 -0.000181150 13 1 -0.000516580 -0.000520352 0.000067196 14 16 0.004095727 0.004933257 -0.008845405 15 8 -0.002097779 0.007350091 -0.002169400 16 8 0.002317797 0.003478687 0.007476164 17 1 0.001161667 0.000983226 -0.001624503 18 1 0.001366906 0.001517362 0.001449341 19 1 -0.002182670 0.001511205 0.002757676 ------------------------------------------------------------------- Cartesian Forces: Max 0.015952717 RMS 0.003928960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013495651 RMS 0.002123049 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.47D-03 DEPred=-9.92D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 4.6172D+00 7.7760D-01 Trust test= 1.48D+00 RLast= 2.59D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.01695 0.01857 0.01901 0.02020 Eigenvalues --- 0.02034 0.02127 0.02158 0.02204 0.02293 Eigenvalues --- 0.04228 0.05501 0.06259 0.07183 0.08015 Eigenvalues --- 0.09418 0.11793 0.12160 0.12584 0.12950 Eigenvalues --- 0.14838 0.16000 0.16005 0.16020 0.16236 Eigenvalues --- 0.18833 0.21996 0.22207 0.22862 0.24205 Eigenvalues --- 0.24631 0.32121 0.33647 0.33687 0.33711 Eigenvalues --- 0.33762 0.37233 0.37302 0.38048 0.38997 Eigenvalues --- 0.39382 0.39892 0.40308 0.42411 0.44398 Eigenvalues --- 0.45581 0.46466 0.48484 0.55103 0.59870 Eigenvalues --- 1.12807 RFO step: Lambda=-1.81387824D-03 EMin= 4.17371266D-03 Quartic linear search produced a step of 1.41780. Iteration 1 RMS(Cart)= 0.04039098 RMS(Int)= 0.00102709 Iteration 2 RMS(Cart)= 0.00118809 RMS(Int)= 0.00051342 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00051342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84720 -0.00419 -0.00108 -0.00625 -0.00751 2.83969 R2 2.11514 -0.00320 -0.00715 -0.01345 -0.02060 2.09454 R3 2.68973 0.00111 0.01445 0.00901 0.02342 2.71316 R4 2.10630 -0.00253 -0.00756 -0.00697 -0.01453 2.09177 R5 2.65368 -0.00233 0.00226 -0.00044 0.00161 2.65529 R6 2.66300 -0.00167 -0.00574 -0.00425 -0.01008 2.65293 R7 2.81380 -0.00401 0.00148 -0.00714 -0.00558 2.80822 R8 2.67278 -0.00194 -0.00615 -0.00355 -0.00974 2.66304 R9 3.55150 -0.01350 -0.02520 -0.05142 -0.07646 3.47504 R10 2.08648 -0.00070 0.00235 0.00207 0.00442 2.09089 R11 2.10177 -0.00134 0.00187 0.00005 0.00193 2.10369 R12 2.06168 -0.00046 -0.00189 -0.00149 -0.00337 2.05831 R13 2.62231 0.00242 0.00465 0.00654 0.01122 2.63353 R14 2.62053 0.00274 0.00457 0.00754 0.01220 2.63273 R15 2.06099 -0.00067 -0.00212 -0.00242 -0.00454 2.05645 R16 2.65744 -0.00211 -0.00469 -0.00796 -0.01252 2.64492 R17 2.05945 -0.00046 -0.00140 -0.00061 -0.00202 2.05743 R18 2.05849 -0.00050 -0.00139 -0.00117 -0.00256 2.05592 R19 3.19030 -0.00262 -0.01510 -0.02561 -0.04069 3.14961 R20 2.78871 -0.00849 -0.00779 -0.01336 -0.02115 2.76756 A1 1.94513 0.00168 0.01675 0.00342 0.02027 1.96540 A2 1.96229 -0.00391 -0.05120 0.01706 -0.03540 1.92688 A3 1.94633 0.00195 0.01784 0.00496 0.02175 1.96808 A4 1.78930 0.00141 0.01994 -0.00619 0.01488 1.80418 A5 1.87728 0.00035 -0.00107 0.01688 0.01504 1.89233 A6 1.93603 -0.00137 0.00007 -0.03708 -0.03707 1.89895 A7 2.12339 -0.00068 -0.01789 0.01397 -0.00480 2.11860 A8 2.06991 -0.00020 0.01635 -0.01336 0.00371 2.07362 A9 2.08975 0.00088 0.00139 -0.00059 0.00082 2.09057 A10 2.14685 0.00119 -0.00271 0.00982 0.00645 2.15330 A11 2.07374 0.00073 0.00350 0.00176 0.00507 2.07881 A12 2.06119 -0.00189 -0.00011 -0.01070 -0.01041 2.05078 A13 2.00815 0.00230 0.00481 0.02197 0.02601 2.03416 A14 1.95897 -0.00194 -0.01558 -0.01620 -0.03271 1.92626 A15 1.92243 -0.00122 -0.01591 -0.00909 -0.02574 1.89670 A16 1.83511 0.00036 0.01700 0.01342 0.03107 1.86618 A17 1.84880 0.00112 0.02016 0.01591 0.03611 1.88491 A18 1.88253 -0.00054 -0.00780 -0.02657 -0.03621 1.84632 A19 2.07853 0.00096 0.00294 0.00585 0.00893 2.08747 A20 2.10763 -0.00054 -0.00279 0.00154 -0.00154 2.10609 A21 2.09702 -0.00042 -0.00015 -0.00738 -0.00739 2.08963 A22 2.11154 -0.00067 -0.00437 -0.00090 -0.00546 2.10607 A23 2.07237 0.00138 0.00728 0.01065 0.01801 2.09038 A24 2.09923 -0.00071 -0.00285 -0.00976 -0.01251 2.08671 A25 2.09259 0.00000 0.00221 0.00035 0.00255 2.09514 A26 2.10518 -0.00056 -0.00252 -0.00654 -0.00906 2.09612 A27 2.08541 0.00056 0.00033 0.00618 0.00652 2.09193 A28 2.08970 -0.00037 0.00091 -0.00106 -0.00023 2.08948 A29 2.10651 -0.00036 -0.00134 -0.00585 -0.00715 2.09936 A30 2.08697 0.00073 0.00043 0.00691 0.00738 2.09435 A31 1.79559 -0.00215 -0.02892 0.00772 -0.02221 1.77338 A32 1.80760 0.00017 -0.00027 0.00486 0.00488 1.81249 A33 1.87985 0.00104 0.01690 0.01760 0.03445 1.91430 A34 2.02488 0.00375 -0.01386 0.07537 0.05943 2.08432 D1 -2.64702 0.00121 -0.07597 0.07078 -0.00435 -2.65138 D2 0.47717 0.00123 -0.08988 0.07185 -0.01737 0.45980 D3 -0.64924 0.00161 -0.07181 0.07579 0.00451 -0.64473 D4 2.47495 0.00162 -0.08572 0.07685 -0.00850 2.46645 D5 1.53793 -0.00171 -0.09767 0.04355 -0.05447 1.48346 D6 -1.62106 -0.00170 -0.11158 0.04461 -0.06749 -1.68855 D7 1.11500 -0.00021 0.12411 -0.13719 -0.01242 1.10257 D8 -3.07740 0.00071 0.13125 -0.12847 0.00279 -3.07461 D9 -1.07779 0.00127 0.14037 -0.12783 0.01190 -1.06588 D10 -0.13268 0.00139 0.01526 0.04152 0.05715 -0.07553 D11 3.06700 0.00074 0.00236 0.02384 0.02617 3.09317 D12 3.02651 0.00138 0.02926 0.04057 0.07026 3.09677 D13 -0.05700 0.00074 0.01636 0.02289 0.03928 -0.01772 D14 0.04587 -0.00032 0.00010 -0.01438 -0.01399 0.03188 D15 -3.09275 -0.00061 -0.00020 -0.01661 -0.01646 -3.10921 D16 -3.11278 -0.00032 -0.01363 -0.01319 -0.02685 -3.13963 D17 0.03179 -0.00061 -0.01392 -0.01542 -0.02932 0.00247 D18 0.39225 0.00039 0.02099 -0.05083 -0.03016 0.36209 D19 2.48984 0.00107 0.03515 -0.02920 0.00472 2.49456 D20 -1.69550 -0.00173 0.00328 -0.07985 -0.07587 -1.77137 D21 -2.80703 0.00111 0.03394 -0.03288 0.00083 -2.80620 D22 -0.70944 0.00180 0.04809 -0.01125 0.03571 -0.67373 D23 1.38840 -0.00101 0.01623 -0.06190 -0.04488 1.34352 D24 0.04028 -0.00040 -0.00806 -0.01410 -0.02206 0.01823 D25 -3.11207 -0.00012 -0.00285 -0.01549 -0.01827 -3.13035 D26 -3.04610 -0.00112 -0.02021 -0.03157 -0.05175 -3.09785 D27 0.08473 -0.00083 -0.01500 -0.03297 -0.04797 0.03676 D28 0.02930 -0.00077 0.01326 -0.02209 -0.00943 0.01986 D29 -1.92713 -0.00120 0.00528 -0.04558 -0.04050 -1.96763 D30 -2.13516 -0.00005 0.01744 -0.02553 -0.00859 -2.14375 D31 2.19160 -0.00047 0.00945 -0.04902 -0.03965 2.15194 D32 2.15733 -0.00007 0.01068 -0.00825 0.00215 2.15948 D33 0.20090 -0.00049 0.00269 -0.03174 -0.02892 0.17198 D34 0.01169 0.00007 0.00232 -0.00147 0.00094 0.01263 D35 -3.13423 0.00017 0.00251 -0.00073 0.00178 -3.13245 D36 -3.12690 -0.00022 0.00201 -0.00375 -0.00156 -3.12846 D37 0.01036 -0.00012 0.00221 -0.00301 -0.00072 0.00965 D38 0.00272 -0.00012 -0.00337 -0.00255 -0.00600 -0.00328 D39 3.14058 0.00008 0.00139 -0.00496 -0.00365 3.13693 D40 -3.12794 -0.00043 -0.00873 -0.00127 -0.00997 -3.13791 D41 0.00992 -0.00022 -0.00397 -0.00368 -0.00761 0.00230 D42 -0.02892 0.00032 0.00627 0.01048 0.01672 -0.01220 D43 3.11695 0.00022 0.00608 0.00977 0.01591 3.13286 D44 3.11637 0.00012 0.00158 0.01288 0.01440 3.13077 D45 -0.02095 0.00002 0.00139 0.01218 0.01360 -0.00735 D46 -0.76311 -0.00085 -0.08973 0.09853 0.00934 -0.75376 D47 1.13937 -0.00120 -0.09589 0.11331 0.01712 1.15649 Item Value Threshold Converged? Maximum Force 0.013496 0.000450 NO RMS Force 0.002123 0.000300 NO Maximum Displacement 0.140140 0.001800 NO RMS Displacement 0.040276 0.001200 NO Predicted change in Energy=-1.785116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.832806 -2.249528 -0.583056 2 6 0 -7.092351 -0.942964 -0.530883 3 6 0 -7.775423 0.284553 -0.499661 4 6 0 -9.252894 0.400935 -0.608631 5 1 0 -5.163068 -1.915073 -0.502231 6 1 0 -7.263565 -3.080661 -0.120782 7 6 0 -5.689685 -0.961992 -0.475973 8 6 0 -7.034843 1.478599 -0.391520 9 6 0 -5.643001 1.449190 -0.338044 10 6 0 -4.965557 0.225435 -0.387698 11 1 0 -7.553388 2.434670 -0.355800 12 1 0 -5.079904 2.377640 -0.258872 13 1 0 -3.878343 0.203829 -0.354089 14 16 0 -10.227999 -1.104908 -0.204646 15 8 0 -9.025668 -2.180943 0.213014 16 8 0 -10.816281 -1.496182 -1.487488 17 1 0 -9.624754 1.210952 0.046985 18 1 0 -9.510519 0.709273 -1.646817 19 1 0 -8.108194 -2.544879 -1.613683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502700 0.000000 3 C 2.536103 1.405119 0.000000 4 C 3.007035 2.545595 1.486049 0.000000 5 H 2.691820 2.160544 3.415078 4.701265 0.000000 6 H 1.108383 2.183403 3.424940 4.039423 2.432321 7 C 2.502435 1.403869 2.429967 3.817280 1.089209 8 C 3.817376 2.426251 1.409219 2.475530 3.877216 9 C 4.305321 2.803605 2.435102 3.768738 3.402287 10 C 3.792720 2.430825 2.812717 4.296612 2.152650 11 H 4.698025 3.413447 2.166333 2.662391 4.965414 12 H 5.393909 3.892344 3.421230 4.630717 4.300410 13 H 4.659309 3.417050 3.900633 5.384184 2.482379 14 S 2.681473 3.156730 2.834213 1.838912 5.137942 15 O 1.435741 2.413233 2.854766 2.718975 3.937251 16 O 3.207281 3.884430 3.659732 2.610674 5.753696 17 H 3.947525 3.374367 2.139407 1.106454 5.475428 18 H 3.563821 3.134124 2.122949 1.113227 5.205535 19 H 1.106916 2.184153 3.058999 3.316367 3.210257 6 7 8 9 10 6 H 0.000000 7 C 2.663084 0.000000 8 C 4.573014 2.788022 0.000000 9 C 4.815909 2.415575 1.393180 0.000000 10 C 4.035140 1.393606 2.419169 1.399633 0.000000 11 H 5.527939 3.876228 1.088227 2.149667 3.402735 12 H 5.880518 3.401780 2.155843 1.088745 2.159087 13 H 4.722502 2.157534 3.404399 2.159907 1.087947 14 S 3.563495 4.548663 4.111651 5.250088 5.431079 15 O 2.006469 3.617918 4.209643 4.992391 4.757732 16 O 4.123136 5.252666 4.934545 6.062942 6.197134 17 H 4.901153 4.525477 2.640371 4.007414 4.782082 18 H 4.662744 4.331602 2.880382 4.149465 4.740903 19 H 1.797001 3.106300 4.339832 4.863848 4.365071 11 12 13 14 15 11 H 0.000000 12 H 2.476039 0.000000 13 H 4.299141 2.485613 0.000000 14 S 4.439032 6.215622 6.484848 0.000000 15 O 4.878016 6.047513 5.701201 1.666700 0.000000 16 O 5.232474 7.030079 7.232538 1.464532 2.562596 17 H 2.439319 4.702166 5.847768 2.406332 3.448394 18 H 2.911028 4.933578 5.800692 2.426085 3.470936 19 H 5.165849 5.936097 5.199385 2.924461 2.076302 16 17 18 19 16 O 0.000000 17 H 3.332104 0.000000 18 H 2.567962 1.770225 0.000000 19 H 2.906790 4.377676 3.543603 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 -0.449310 1.637384 0.172494 2 6 0 0.747255 0.729546 0.125921 3 6 0 0.604559 -0.664688 0.025370 4 6 0 -0.710747 -1.355807 0.051170 5 1 0 2.137353 2.380392 0.227343 6 1 0 -0.235654 2.645274 -0.236191 7 6 0 2.030073 1.299426 0.147464 8 6 0 1.759130 -1.466541 -0.074089 9 6 0 3.027865 -0.891432 -0.051425 10 6 0 3.166149 0.496298 0.067119 11 1 0 1.660814 -2.546660 -0.163056 12 1 0 3.913716 -1.520151 -0.124546 13 1 0 4.157416 0.943907 0.092934 14 16 0 -2.183341 -0.336071 -0.365007 15 8 0 -1.486474 1.142999 -0.688451 16 8 0 -2.928120 -0.265646 0.894039 17 1 0 -0.707492 -2.215974 -0.644776 18 1 0 -0.866745 -1.787422 1.065393 19 1 0 -0.859049 1.753832 1.194168 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3762115 0.6904871 0.5696843 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2377118608 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 Reactant Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.003843 0.000996 0.004452 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.780942434089E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002942800 0.001711644 -0.000251447 2 6 -0.000961709 -0.000343131 0.000866427 3 6 0.000554321 -0.000289297 0.000383249 4 6 -0.000915650 -0.001158704 -0.000226035 5 1 0.000361138 -0.000233301 0.000019981 6 1 -0.001002898 -0.000215022 0.001301361 7 6 0.000302284 -0.000465700 -0.000180699 8 6 0.000777179 -0.000001284 0.000059680 9 6 0.000026208 0.000447347 0.000020370 10 6 0.000356136 -0.000199181 -0.000164895 11 1 -0.000133667 0.000221891 -0.000073335 12 1 -0.000036139 0.000294450 -0.000013827 13 1 0.000201950 -0.000231648 0.000090511 14 16 0.001368864 0.003552639 -0.000215561 15 8 0.005074021 -0.003430244 0.001171650 16 8 -0.000948554 -0.000524134 -0.001354655 17 1 -0.001374639 0.000180780 0.000022798 18 1 -0.000776990 -0.000097205 -0.000227086 19 1 0.000070943 0.000780098 -0.001228488 ------------------------------------------------------------------- Cartesian Forces: Max 0.005074021 RMS 0.001198685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003465409 RMS 0.000748541 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 DE= -1.47D-03 DEPred=-1.79D-03 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 4.6172D+00 7.8477D-01 Trust test= 8.23D-01 RLast= 2.62D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00379 0.01719 0.01871 0.01912 0.02018 Eigenvalues --- 0.02044 0.02123 0.02154 0.02203 0.02294 Eigenvalues --- 0.04175 0.05665 0.06445 0.07135 0.07961 Eigenvalues --- 0.09390 0.12077 0.12196 0.12464 0.13144 Eigenvalues --- 0.15391 0.16000 0.16005 0.16025 0.16430 Eigenvalues --- 0.19572 0.21998 0.22247 0.22906 0.24181 Eigenvalues --- 0.24749 0.31649 0.33647 0.33687 0.33709 Eigenvalues --- 0.33784 0.37232 0.37303 0.38139 0.38977 Eigenvalues --- 0.39394 0.39892 0.40683 0.42400 0.44989 Eigenvalues --- 0.46113 0.46484 0.48485 0.54381 0.59858 Eigenvalues --- 1.12340 RFO step: Lambda=-3.18930666D-04 EMin= 3.79061177D-03 Quartic linear search produced a step of -0.13094. Iteration 1 RMS(Cart)= 0.02463983 RMS(Int)= 0.00064383 Iteration 2 RMS(Cart)= 0.00070687 RMS(Int)= 0.00021287 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00021287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83969 -0.00057 0.00098 -0.00266 -0.00183 2.83786 R2 2.09454 0.00019 0.00270 -0.00250 0.00020 2.09474 R3 2.71316 -0.00347 -0.00307 -0.00276 -0.00606 2.70710 R4 2.09177 0.00092 0.00190 0.00021 0.00211 2.09388 R5 2.65529 0.00025 -0.00021 0.00068 0.00045 2.65575 R6 2.65293 0.00080 0.00132 -0.00094 0.00033 2.65326 R7 2.80822 0.00175 0.00073 0.00466 0.00559 2.81382 R8 2.66304 0.00079 0.00128 -0.00046 0.00079 2.66383 R9 3.47504 -0.00193 0.01001 -0.00690 0.00329 3.47833 R10 2.09089 0.00061 -0.00058 0.00179 0.00121 2.09211 R11 2.10369 0.00036 -0.00025 0.00095 0.00070 2.10439 R12 2.05831 0.00038 0.00044 0.00054 0.00098 2.05929 R13 2.63353 0.00028 -0.00147 0.00184 0.00039 2.63393 R14 2.63273 0.00041 -0.00160 0.00231 0.00075 2.63348 R15 2.05645 0.00026 0.00059 0.00011 0.00070 2.05715 R16 2.64492 0.00080 0.00164 0.00053 0.00223 2.64716 R17 2.05743 0.00023 0.00026 0.00034 0.00061 2.05804 R18 2.05592 0.00021 0.00034 0.00023 0.00057 2.05649 R19 3.14961 0.00207 0.00533 -0.00068 0.00456 3.15416 R20 2.76756 0.00171 0.00277 0.00159 0.00436 2.77193 A1 1.96540 0.00044 -0.00265 0.01156 0.00916 1.97456 A2 1.92688 0.00093 0.00464 -0.02139 -0.01785 1.90904 A3 1.96808 -0.00097 -0.00285 0.00137 -0.00117 1.96691 A4 1.80418 -0.00211 -0.00195 -0.00920 -0.01079 1.79338 A5 1.89233 0.00074 -0.00197 0.00788 0.00589 1.89822 A6 1.89895 0.00093 0.00485 0.00936 0.01454 1.91349 A7 2.11860 0.00018 0.00063 -0.00950 -0.00949 2.10911 A8 2.07362 -0.00054 -0.00049 0.00664 0.00659 2.08021 A9 2.09057 0.00036 -0.00011 0.00303 0.00308 2.09365 A10 2.15330 -0.00077 -0.00084 -0.00522 -0.00628 2.14702 A11 2.07881 -0.00041 -0.00066 -0.00114 -0.00179 2.07702 A12 2.05078 0.00117 0.00136 0.00638 0.00801 2.05878 A13 2.03416 -0.00079 -0.00341 -0.00438 -0.00788 2.02628 A14 1.92626 0.00114 0.00428 0.00338 0.00783 1.93409 A15 1.89670 0.00081 0.00337 0.00275 0.00620 1.90290 A16 1.86618 -0.00046 -0.00407 -0.00046 -0.00449 1.86169 A17 1.88491 -0.00037 -0.00473 0.00205 -0.00266 1.88225 A18 1.84632 -0.00034 0.00474 -0.00343 0.00145 1.84776 A19 2.08747 0.00025 -0.00117 0.00265 0.00153 2.08900 A20 2.10609 -0.00008 0.00020 -0.00199 -0.00188 2.10421 A21 2.08963 -0.00017 0.00097 -0.00066 0.00035 2.08998 A22 2.10607 0.00024 0.00072 -0.00060 0.00007 2.10614 A23 2.09038 -0.00013 -0.00236 0.00161 -0.00073 2.08965 A24 2.08671 -0.00010 0.00164 -0.00102 0.00064 2.08736 A25 2.09514 -0.00003 -0.00033 0.00078 0.00049 2.09563 A26 2.09612 -0.00018 0.00119 -0.00201 -0.00084 2.09528 A27 2.09193 0.00020 -0.00085 0.00123 0.00035 2.09228 A28 2.08948 -0.00007 0.00003 -0.00003 0.00002 2.08950 A29 2.09936 -0.00019 0.00094 -0.00177 -0.00085 2.09851 A30 2.09435 0.00027 -0.00097 0.00180 0.00082 2.09517 A31 1.77338 0.00141 0.00291 -0.00635 -0.00404 1.76934 A32 1.81249 0.00005 -0.00064 0.00080 -0.00001 1.81248 A33 1.91430 -0.00036 -0.00451 0.00047 -0.00386 1.91044 A34 2.08432 -0.00189 -0.00778 -0.02561 -0.03433 2.04998 D1 -2.65138 0.00029 0.00057 -0.03958 -0.03884 -2.69022 D2 0.45980 0.00053 0.00227 -0.03283 -0.03046 0.42934 D3 -0.64473 -0.00147 -0.00059 -0.05753 -0.05798 -0.70271 D4 2.46645 -0.00123 0.00111 -0.05079 -0.04960 2.41685 D5 1.48346 -0.00028 0.00713 -0.06004 -0.05297 1.43049 D6 -1.68855 -0.00004 0.00884 -0.05330 -0.04459 -1.73314 D7 1.10257 0.00050 0.00163 0.07679 0.07797 1.18054 D8 -3.07461 0.00027 -0.00036 0.07450 0.07403 -3.00058 D9 -1.06588 0.00047 -0.00156 0.08293 0.08153 -0.98435 D10 -0.07553 -0.00015 -0.00748 0.01205 0.00449 -0.07103 D11 3.09317 0.00007 -0.00343 0.01072 0.00722 3.10039 D12 3.09677 -0.00038 -0.00920 0.00518 -0.00401 3.09276 D13 -0.01772 -0.00016 -0.00514 0.00385 -0.00128 -0.01901 D14 0.03188 -0.00014 0.00183 -0.00853 -0.00670 0.02518 D15 -3.10921 -0.00007 0.00215 -0.00922 -0.00707 -3.11628 D16 -3.13963 0.00009 0.00352 -0.00213 0.00138 -3.13825 D17 0.00247 0.00016 0.00384 -0.00281 0.00101 0.00348 D18 0.36209 0.00002 0.00395 0.01580 0.01966 0.38175 D19 2.49456 -0.00027 -0.00062 0.01466 0.01410 2.50866 D20 -1.77137 0.00042 0.00993 0.01399 0.02386 -1.74751 D21 -2.80620 -0.00022 -0.00011 0.01700 0.01682 -2.78938 D22 -0.67373 -0.00051 -0.00468 0.01587 0.01127 -0.66246 D23 1.34352 0.00018 0.00588 0.01520 0.02103 1.36455 D24 0.01823 0.00006 0.00289 -0.00200 0.00087 0.01910 D25 -3.13035 -0.00007 0.00239 -0.00384 -0.00145 -3.13180 D26 -3.09785 0.00030 0.00678 -0.00308 0.00367 -3.09417 D27 0.03676 0.00017 0.00628 -0.00492 0.00135 0.03811 D28 0.01986 0.00001 0.00124 0.00192 0.00327 0.02313 D29 -1.96763 -0.00012 0.00530 0.00343 0.00889 -1.95874 D30 -2.14375 -0.00056 0.00112 0.00090 0.00205 -2.14169 D31 2.15194 -0.00069 0.00519 0.00241 0.00767 2.15962 D32 2.15948 0.00023 -0.00028 0.00411 0.00380 2.16328 D33 0.17198 0.00010 0.00379 0.00562 0.00942 0.18140 D34 0.01263 -0.00006 -0.00012 -0.00018 -0.00030 0.01233 D35 -3.13245 -0.00009 -0.00023 -0.00082 -0.00105 -3.13350 D36 -3.12846 0.00001 0.00020 -0.00086 -0.00067 -3.12913 D37 0.00965 -0.00002 0.00009 -0.00151 -0.00142 0.00823 D38 -0.00328 0.00004 0.00079 -0.00099 -0.00021 -0.00349 D39 3.13693 -0.00004 0.00048 -0.00144 -0.00096 3.13597 D40 -3.13791 0.00016 0.00130 0.00082 0.00212 -3.13579 D41 0.00230 0.00009 0.00100 0.00038 0.00137 0.00367 D42 -0.01220 -0.00004 -0.00219 0.00207 -0.00011 -0.01231 D43 3.13286 -0.00001 -0.00208 0.00273 0.00064 3.13351 D44 3.13077 0.00003 -0.00189 0.00252 0.00064 3.13141 D45 -0.00735 0.00007 -0.00178 0.00317 0.00139 -0.00596 D46 -0.75376 -0.00009 -0.00122 -0.04652 -0.04723 -0.80099 D47 1.15649 0.00048 -0.00224 -0.04834 -0.05036 1.10612 Item Value Threshold Converged? Maximum Force 0.003465 0.000450 NO RMS Force 0.000749 0.000300 NO Maximum Displacement 0.098017 0.001800 NO RMS Displacement 0.025003 0.001200 NO Predicted change in Energy=-1.974248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.845150 -2.236152 -0.594266 2 6 0 -7.091893 -0.938605 -0.529662 3 6 0 -7.773965 0.289792 -0.500452 4 6 0 -9.254228 0.398865 -0.619070 5 1 0 -5.164693 -1.918102 -0.497526 6 1 0 -7.280514 -3.089222 -0.167413 7 6 0 -5.689274 -0.963304 -0.471414 8 6 0 -7.030229 1.482070 -0.389075 9 6 0 -5.638227 1.448907 -0.331707 10 6 0 -4.962734 0.222684 -0.380358 11 1 0 -7.547035 2.439604 -0.356136 12 1 0 -5.073473 2.376592 -0.250960 13 1 0 -3.875410 0.197754 -0.343123 14 16 0 -10.214459 -1.111421 -0.188954 15 8 0 -8.995366 -2.160931 0.256323 16 8 0 -10.785504 -1.541037 -1.469953 17 1 0 -9.641231 1.214424 0.021828 18 1 0 -9.514793 0.682886 -1.663836 19 1 0 -8.160062 -2.496857 -1.624119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501731 0.000000 3 C 2.528688 1.405360 0.000000 4 C 2.988215 2.544113 1.489008 0.000000 5 H 2.700993 2.162070 3.418056 4.701851 0.000000 6 H 1.108488 2.189053 3.431057 4.033149 2.440736 7 C 2.506599 1.404046 2.432495 3.819189 1.089727 8 C 3.812004 2.425538 1.409636 2.484432 3.879839 9 C 4.303383 2.802240 2.435857 3.776326 3.404186 10 C 3.794727 2.429857 2.814596 4.301738 2.153481 11 H 4.691298 3.413146 2.166568 2.673623 4.968415 12 H 5.392353 3.891302 3.421935 4.639572 4.302734 13 H 4.663240 3.416412 3.902814 5.389646 2.482526 14 S 2.653850 3.145849 2.831332 1.840654 5.123093 15 O 1.432535 2.394799 2.840875 2.717697 3.911688 16 O 3.145742 3.858734 3.655302 2.613814 5.716756 17 H 3.938522 3.382129 2.148116 1.107094 5.488337 18 H 3.528806 3.128263 2.130368 1.113596 5.200845 19 H 1.108032 2.183339 3.029375 3.254616 3.252139 6 7 8 9 10 6 H 0.000000 7 C 2.672824 0.000000 8 C 4.583501 2.790124 0.000000 9 C 4.828945 2.416792 1.393579 0.000000 10 C 4.047983 1.393815 2.420881 1.400814 0.000000 11 H 5.538463 3.878705 1.088598 2.150727 3.404987 12 H 5.895179 3.403340 2.155955 1.089067 2.160632 13 H 4.736013 2.157456 3.406532 2.161721 1.088247 14 S 3.538389 4.536411 4.111637 5.245718 5.421908 15 O 1.995494 3.590843 4.189242 4.964584 4.727484 16 O 4.047029 5.225171 4.940603 6.060514 6.180824 17 H 4.912247 4.539136 2.656654 4.025421 4.799338 18 H 4.632503 4.332022 2.904612 4.170027 4.751878 19 H 1.801803 3.128148 4.316679 4.857884 4.377871 11 12 13 14 15 11 H 0.000000 12 H 2.476599 0.000000 13 H 4.301964 2.488210 0.000000 14 S 4.444421 6.212876 6.474662 0.000000 15 O 4.861861 6.018945 5.668922 1.669110 0.000000 16 O 5.251073 7.032856 7.214051 1.466840 2.562985 17 H 2.455521 4.721172 5.866132 2.404698 3.444582 18 H 2.944182 4.958850 5.812253 2.425767 3.470462 19 H 5.133443 5.929849 5.221123 2.863508 2.084860 16 17 18 19 16 O 0.000000 17 H 3.335765 0.000000 18 H 2.568682 1.771999 0.000000 19 H 2.798268 4.321644 3.456536 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 -0.469830 1.612505 0.189782 2 6 0 0.739843 0.724625 0.130125 3 6 0 0.605233 -0.670857 0.032422 4 6 0 -0.712346 -1.363458 0.070342 5 1 0 2.117009 2.388632 0.225201 6 1 0 -0.276233 2.637971 -0.183963 7 6 0 2.017617 1.306330 0.146149 8 6 0 1.765994 -1.463879 -0.071616 9 6 0 3.030633 -0.878665 -0.055044 10 6 0 3.159352 0.511332 0.061664 11 1 0 1.675073 -2.545296 -0.157149 12 1 0 3.920808 -1.501493 -0.130821 13 1 0 4.147293 0.967219 0.082147 14 16 0 -2.177921 -0.340205 -0.369033 15 8 0 -1.462116 1.125821 -0.721626 16 8 0 -2.920396 -0.230946 0.891289 17 1 0 -0.718096 -2.235645 -0.611504 18 1 0 -0.877126 -1.774600 1.092059 19 1 0 -0.900872 1.679898 1.208308 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3854293 0.6925281 0.5727635 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5421902471 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 Reactant Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002262 0.000554 -0.001001 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.782368661985E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000471196 -0.000166978 0.000750614 2 6 0.000489492 0.000069113 -0.000578500 3 6 -0.000618612 0.000883128 0.000110742 4 6 0.000243473 -0.001489231 0.000137488 5 1 0.000048243 0.000029008 0.000041993 6 1 0.000393758 -0.000156417 0.000192870 7 6 -0.000081580 -0.000187257 -0.000035440 8 6 -0.000023258 -0.000395780 -0.000045942 9 6 0.000119829 -0.000382480 -0.000016243 10 6 -0.000168560 0.000494606 0.000044757 11 1 -0.000011523 0.000000034 -0.000007187 12 1 -0.000083590 0.000037779 -0.000021415 13 1 -0.000019242 -0.000073034 0.000047078 14 16 -0.001258254 0.004380388 0.000087993 15 8 0.001032601 -0.003124905 0.000106622 16 8 -0.000115913 -0.000316570 -0.000173203 17 1 -0.000383246 0.000023447 -0.000406418 18 1 -0.000056225 0.000018810 0.000243959 19 1 0.000021411 0.000356337 -0.000479767 ------------------------------------------------------------------- Cartesian Forces: Max 0.004380388 RMS 0.000819054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003051415 RMS 0.000409021 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -1.43D-04 DEPred=-1.97D-04 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 4.6172D+00 6.0800D-01 Trust test= 7.22D-01 RLast= 2.03D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00627 0.01669 0.01872 0.01941 0.02018 Eigenvalues --- 0.02070 0.02126 0.02154 0.02204 0.02294 Eigenvalues --- 0.04049 0.05769 0.06544 0.07265 0.07913 Eigenvalues --- 0.09599 0.11594 0.12073 0.12424 0.13180 Eigenvalues --- 0.15281 0.15979 0.16001 0.16019 0.16175 Eigenvalues --- 0.19139 0.21998 0.22148 0.22861 0.24159 Eigenvalues --- 0.24660 0.31321 0.33647 0.33687 0.33705 Eigenvalues --- 0.33766 0.37211 0.37285 0.37993 0.38893 Eigenvalues --- 0.39381 0.39951 0.40963 0.42386 0.45016 Eigenvalues --- 0.46001 0.46847 0.48486 0.54645 0.59884 Eigenvalues --- 1.10016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-2.69280194D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76362 0.23638 Iteration 1 RMS(Cart)= 0.00844385 RMS(Int)= 0.00008155 Iteration 2 RMS(Cart)= 0.00008505 RMS(Int)= 0.00002379 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83786 0.00031 0.00043 -0.00023 0.00022 2.83808 R2 2.09474 0.00040 -0.00005 0.00111 0.00106 2.09580 R3 2.70710 0.00064 0.00143 -0.00148 -0.00003 2.70707 R4 2.09388 0.00036 -0.00050 0.00143 0.00093 2.09481 R5 2.65575 0.00060 -0.00011 0.00014 0.00004 2.65579 R6 2.65326 -0.00007 -0.00008 0.00063 0.00056 2.65382 R7 2.81382 -0.00028 -0.00132 -0.00052 -0.00187 2.81195 R8 2.66383 -0.00043 -0.00019 -0.00031 -0.00049 2.66334 R9 3.47833 -0.00139 -0.00078 -0.00139 -0.00219 3.47614 R10 2.09211 -0.00008 -0.00029 0.00028 0.00000 2.09210 R11 2.10439 -0.00021 -0.00017 -0.00019 -0.00035 2.10404 R12 2.05929 0.00000 -0.00023 0.00034 0.00010 2.05939 R13 2.63393 0.00006 -0.00009 0.00024 0.00014 2.63407 R14 2.63348 -0.00011 -0.00018 -0.00005 -0.00023 2.63325 R15 2.05715 0.00001 -0.00017 0.00023 0.00006 2.05722 R16 2.64716 -0.00036 -0.00053 -0.00010 -0.00064 2.64652 R17 2.05804 -0.00001 -0.00014 0.00012 -0.00002 2.05802 R18 2.05649 -0.00002 -0.00013 0.00011 -0.00002 2.05647 R19 3.15416 0.00305 -0.00108 0.00266 0.00159 3.15576 R20 2.77193 0.00029 -0.00103 0.00088 -0.00016 2.77177 A1 1.97456 0.00019 -0.00216 0.00013 -0.00205 1.97251 A2 1.90904 -0.00002 0.00422 0.00459 0.00894 1.91798 A3 1.96691 -0.00074 0.00028 -0.00541 -0.00516 1.96175 A4 1.79338 0.00011 0.00255 -0.00476 -0.00224 1.79115 A5 1.89822 0.00027 -0.00139 0.00427 0.00288 1.90110 A6 1.91349 0.00028 -0.00344 0.00139 -0.00210 1.91140 A7 2.10911 -0.00006 0.00224 0.00151 0.00383 2.11294 A8 2.08021 0.00005 -0.00156 -0.00181 -0.00342 2.07679 A9 2.09365 0.00001 -0.00073 0.00037 -0.00037 2.09328 A10 2.14702 0.00032 0.00148 -0.00039 0.00113 2.14815 A11 2.07702 -0.00018 0.00042 -0.00055 -0.00013 2.07689 A12 2.05878 -0.00014 -0.00189 0.00092 -0.00100 2.05778 A13 2.02628 0.00046 0.00186 0.00020 0.00206 2.02834 A14 1.93409 0.00013 -0.00185 0.00278 0.00093 1.93502 A15 1.90290 -0.00002 -0.00147 0.00286 0.00141 1.90431 A16 1.86169 -0.00034 0.00106 -0.00272 -0.00168 1.86001 A17 1.88225 -0.00012 0.00063 -0.00097 -0.00034 1.88191 A18 1.84776 -0.00017 -0.00034 -0.00261 -0.00295 1.84482 A19 2.08900 0.00011 -0.00036 0.00089 0.00052 2.08952 A20 2.10421 -0.00010 0.00044 -0.00028 0.00018 2.10438 A21 2.08998 -0.00001 -0.00008 -0.00061 -0.00070 2.08928 A22 2.10614 0.00014 -0.00002 0.00055 0.00055 2.10669 A23 2.08965 -0.00008 0.00017 -0.00036 -0.00019 2.08946 A24 2.08736 -0.00006 -0.00015 -0.00019 -0.00035 2.08701 A25 2.09563 0.00010 -0.00012 0.00001 -0.00011 2.09552 A26 2.09528 -0.00015 0.00020 -0.00082 -0.00062 2.09466 A27 2.09228 0.00004 -0.00008 0.00080 0.00072 2.09300 A28 2.08950 0.00004 0.00000 -0.00007 -0.00007 2.08942 A29 2.09851 -0.00009 0.00020 -0.00075 -0.00055 2.09796 A30 2.09517 0.00005 -0.00019 0.00082 0.00062 2.09579 A31 1.76934 0.00002 0.00096 0.00453 0.00553 1.77487 A32 1.81248 -0.00003 0.00000 -0.00002 0.00001 1.81249 A33 1.91044 -0.00035 0.00091 -0.00282 -0.00193 1.90851 A34 2.04998 -0.00024 0.00812 0.00132 0.00947 2.05945 D1 -2.69022 -0.00020 0.00918 0.00241 0.01157 -2.67865 D2 0.42934 -0.00018 0.00720 0.00649 0.01369 0.44302 D3 -0.70271 0.00003 0.01371 -0.00051 0.01321 -0.68950 D4 2.41685 0.00005 0.01172 0.00357 0.01533 2.43218 D5 1.43049 -0.00013 0.01252 0.00087 0.01340 1.44389 D6 -1.73314 -0.00010 0.01054 0.00495 0.01552 -1.71762 D7 1.18054 -0.00083 -0.01843 -0.01247 -0.03084 1.14970 D8 -3.00058 -0.00055 -0.01750 -0.01274 -0.03023 -3.03081 D9 -0.98435 -0.00007 -0.01927 -0.00967 -0.02895 -1.01330 D10 -0.07103 0.00003 -0.00106 0.00466 0.00363 -0.06740 D11 3.10039 0.00007 -0.00171 0.00539 0.00372 3.10410 D12 3.09276 0.00001 0.00095 0.00057 0.00154 3.09429 D13 -0.01901 0.00005 0.00030 0.00131 0.00162 -0.01739 D14 0.02518 -0.00005 0.00158 -0.00473 -0.00315 0.02203 D15 -3.11628 -0.00002 0.00167 -0.00354 -0.00187 -3.11816 D16 -3.13825 -0.00003 -0.00033 -0.00067 -0.00100 -3.13925 D17 0.00348 0.00001 -0.00024 0.00052 0.00027 0.00375 D18 0.38175 0.00015 -0.00465 -0.00133 -0.00596 0.37579 D19 2.50866 0.00015 -0.00333 -0.00258 -0.00590 2.50276 D20 -1.74751 0.00000 -0.00564 -0.00246 -0.00811 -1.75562 D21 -2.78938 0.00011 -0.00398 -0.00208 -0.00603 -2.79540 D22 -0.66246 0.00011 -0.00266 -0.00333 -0.00597 -0.66844 D23 1.36455 -0.00004 -0.00497 -0.00321 -0.00818 1.35637 D24 0.01910 -0.00005 -0.00021 -0.00171 -0.00192 0.01718 D25 -3.13180 -0.00003 0.00034 -0.00151 -0.00117 -3.13297 D26 -3.09417 -0.00002 -0.00087 -0.00099 -0.00188 -3.09605 D27 0.03811 0.00000 -0.00032 -0.00080 -0.00113 0.03699 D28 0.02313 -0.00033 -0.00077 -0.00677 -0.00757 0.01556 D29 -1.95874 0.00005 -0.00210 -0.00534 -0.00747 -1.96621 D30 -2.14169 -0.00054 -0.00048 -0.00840 -0.00889 -2.15058 D31 2.15962 -0.00016 -0.00181 -0.00697 -0.00878 2.15084 D32 2.16328 -0.00013 -0.00090 -0.00364 -0.00455 2.15873 D33 0.18140 0.00025 -0.00223 -0.00221 -0.00444 0.17696 D34 0.01233 -0.00005 0.00007 -0.00196 -0.00188 0.01044 D35 -3.13350 -0.00004 0.00025 -0.00198 -0.00173 -3.13523 D36 -3.12913 -0.00001 0.00016 -0.00077 -0.00061 -3.12974 D37 0.00823 0.00000 0.00034 -0.00079 -0.00046 0.00777 D38 -0.00349 0.00001 0.00005 0.00028 0.00033 -0.00316 D39 3.13597 0.00002 0.00023 0.00047 0.00070 3.13667 D40 -3.13579 -0.00001 -0.00050 0.00009 -0.00042 -3.13621 D41 0.00367 -0.00001 -0.00032 0.00028 -0.00005 0.00362 D42 -0.01231 0.00004 0.00003 0.00155 0.00158 -0.01073 D43 3.13351 0.00003 -0.00015 0.00158 0.00143 3.13494 D44 3.13141 0.00003 -0.00015 0.00137 0.00121 3.13262 D45 -0.00596 0.00002 -0.00033 0.00139 0.00106 -0.00489 D46 -0.80099 0.00066 0.01116 0.01422 0.02532 -0.77567 D47 1.10612 0.00052 0.01191 0.01527 0.02714 1.13326 Item Value Threshold Converged? Maximum Force 0.003051 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.039530 0.001800 NO RMS Displacement 0.008443 0.001200 NO Predicted change in Energy=-4.410550D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.840641 -2.239754 -0.592929 2 6 0 -7.092357 -0.939228 -0.527707 3 6 0 -7.774454 0.289204 -0.499454 4 6 0 -9.253870 0.399561 -0.615026 5 1 0 -5.163963 -1.917745 -0.494766 6 1 0 -7.276050 -3.087379 -0.153881 7 6 0 -5.689391 -0.963303 -0.470404 8 6 0 -7.030540 1.481425 -0.392026 9 6 0 -5.638621 1.448894 -0.335239 10 6 0 -4.963024 0.223000 -0.380942 11 1 0 -7.547358 2.439055 -0.360971 12 1 0 -5.074740 2.377303 -0.256891 13 1 0 -3.875750 0.197671 -0.342863 14 16 0 -10.216888 -1.109113 -0.190483 15 8 0 -9.004848 -2.174505 0.239219 16 8 0 -10.798949 -1.525868 -1.470678 17 1 0 -9.640248 1.212547 0.029508 18 1 0 -9.517407 0.690129 -1.657042 19 1 0 -8.139144 -2.503948 -1.627299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501850 0.000000 3 C 2.531550 1.405382 0.000000 4 C 2.993942 2.544036 1.488021 0.000000 5 H 2.697764 2.162703 3.418378 4.702309 0.000000 6 H 1.109051 2.188160 3.430618 4.035242 2.438270 7 C 2.504439 1.404342 2.432510 3.818878 1.089783 8 C 3.813634 2.425241 1.409377 2.482611 3.879307 9 C 4.303652 2.802413 2.435905 3.774839 3.403675 10 C 3.793518 2.430303 2.814706 4.300852 2.153165 11 H 4.693727 3.412861 2.166244 2.671379 4.967915 12 H 5.392619 3.891464 3.421615 4.637332 4.302555 13 H 4.660894 3.416615 3.902921 5.388785 2.481441 14 S 2.662116 3.147265 2.831296 1.839494 5.126259 15 O 1.432517 2.402438 2.851205 2.723521 3.918808 16 O 3.167280 3.869389 3.658597 2.612793 5.732281 17 H 3.942638 3.381179 2.147918 1.107094 5.487324 18 H 3.539505 3.132262 2.130407 1.113409 5.206185 19 H 1.108523 2.180187 3.034259 3.270730 3.236969 6 7 8 9 10 6 H 0.000000 7 C 2.670089 0.000000 8 C 4.581590 2.789538 0.000000 9 C 4.826162 2.416515 1.393457 0.000000 10 C 4.044782 1.393889 2.420409 1.400477 0.000000 11 H 5.536964 3.878152 1.088632 2.150432 3.404421 12 H 5.892294 3.403386 2.155460 1.089056 2.160762 13 H 4.731734 2.157179 3.406338 2.161789 1.088235 14 S 3.544489 4.538485 4.111487 5.246417 5.423458 15 O 1.994143 3.600393 4.202641 4.979007 4.740145 16 O 4.072233 5.236851 4.940467 6.063615 6.189029 17 H 4.910441 4.538007 2.657172 4.025161 4.798344 18 H 4.642493 4.335395 2.900159 4.167478 4.752793 19 H 1.804518 3.116614 4.317187 4.852525 4.367767 11 12 13 14 15 11 H 0.000000 12 H 2.475577 0.000000 13 H 4.301725 2.489129 0.000000 14 S 4.443530 6.212986 6.476182 0.000000 15 O 4.875392 6.034139 5.680993 1.669954 0.000000 16 O 5.246419 7.033817 7.223104 1.466758 2.561890 17 H 2.457028 4.720439 5.864987 2.402294 3.452511 18 H 2.935922 4.954216 5.813593 2.424323 3.473421 19 H 5.136835 5.924120 5.208171 2.885658 2.083715 16 17 18 19 16 O 0.000000 17 H 3.330475 0.000000 18 H 2.566656 1.769875 0.000000 19 H 2.838262 4.337125 3.478882 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 -0.462835 1.619361 0.188379 2 6 0 0.742168 0.725053 0.127278 3 6 0 0.605446 -0.670247 0.029593 4 6 0 -0.711762 -1.361617 0.063913 5 1 0 2.123312 2.386559 0.222801 6 1 0 -0.265104 2.640333 -0.196997 7 6 0 2.021333 1.304370 0.144738 8 6 0 1.765029 -1.464985 -0.070917 9 6 0 3.030687 -0.882302 -0.053294 10 6 0 3.161799 0.507300 0.061398 11 1 0 1.672463 -2.546388 -0.155294 12 1 0 3.919337 -1.507521 -0.127077 13 1 0 4.150243 0.962088 0.081430 14 16 0 -2.177903 -0.338733 -0.369536 15 8 0 -1.473249 1.137527 -0.705491 16 8 0 -2.925288 -0.245318 0.889062 17 1 0 -0.719064 -2.230570 -0.622035 18 1 0 -0.877263 -1.780243 1.082265 19 1 0 -0.880370 1.696203 1.212383 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3817499 0.6917726 0.5714502 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4010590791 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 Reactant Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001292 -0.000177 0.000248 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.782935309394E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000341073 -0.000019729 0.000278377 2 6 0.000452788 -0.000008392 -0.000114875 3 6 -0.000235996 0.000390255 0.000078202 4 6 -0.000270163 -0.001452892 0.000218365 5 1 -0.000014007 0.000031371 0.000005586 6 1 0.000186869 -0.000080803 0.000019490 7 6 -0.000172123 -0.000059944 0.000096995 8 6 0.000007801 -0.000119729 0.000041568 9 6 0.000124009 -0.000146986 0.000025537 10 6 -0.000074322 0.000204321 -0.000031240 11 1 -0.000022943 0.000027403 -0.000015603 12 1 -0.000012612 0.000029566 -0.000020941 13 1 0.000005138 -0.000025110 0.000021832 14 16 -0.000763551 0.003150626 -0.000302812 15 8 0.001622280 -0.002129203 0.000271497 16 8 -0.000194601 -0.000139617 -0.000107414 17 1 -0.000293003 0.000165928 -0.000242780 18 1 0.000022266 -0.000014069 -0.000017381 19 1 -0.000026758 0.000197004 -0.000204405 ------------------------------------------------------------------- Cartesian Forces: Max 0.003150626 RMS 0.000610057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002319803 RMS 0.000290563 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -5.67D-05 DEPred=-4.41D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 7.88D-02 DXNew= 4.6172D+00 2.3631D-01 Trust test= 1.28D+00 RLast= 7.88D-02 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00730 0.01461 0.01859 0.01920 0.02015 Eigenvalues --- 0.02049 0.02129 0.02155 0.02199 0.02294 Eigenvalues --- 0.02975 0.05717 0.06438 0.07255 0.07988 Eigenvalues --- 0.09235 0.10947 0.12062 0.12461 0.13160 Eigenvalues --- 0.15291 0.15952 0.16001 0.16015 0.16130 Eigenvalues --- 0.19164 0.21997 0.22190 0.22890 0.24205 Eigenvalues --- 0.24656 0.31284 0.33653 0.33687 0.33706 Eigenvalues --- 0.33759 0.37162 0.37289 0.37789 0.38866 Eigenvalues --- 0.39417 0.40012 0.40831 0.42349 0.45101 Eigenvalues --- 0.45975 0.46764 0.48483 0.54665 0.59845 Eigenvalues --- 0.94987 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.47222975D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.79870 -0.60452 -0.19418 Iteration 1 RMS(Cart)= 0.00675038 RMS(Int)= 0.00004867 Iteration 2 RMS(Cart)= 0.00003031 RMS(Int)= 0.00004030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83808 0.00021 -0.00018 0.00045 0.00026 2.83834 R2 2.09580 0.00016 0.00089 -0.00004 0.00085 2.09665 R3 2.70707 -0.00012 -0.00120 0.00043 -0.00080 2.70627 R4 2.09481 0.00015 0.00115 -0.00003 0.00112 2.09592 R5 2.65579 0.00028 0.00012 0.00021 0.00032 2.65611 R6 2.65382 -0.00017 0.00051 -0.00112 -0.00062 2.65320 R7 2.81195 0.00001 -0.00040 -0.00083 -0.00121 2.81075 R8 2.66334 -0.00006 -0.00024 -0.00048 -0.00073 2.66261 R9 3.47614 -0.00129 -0.00111 -0.00347 -0.00456 3.47158 R10 2.09210 0.00008 0.00023 0.00050 0.00073 2.09284 R11 2.10404 0.00001 -0.00015 0.00014 0.00000 2.10403 R12 2.05939 -0.00003 0.00027 -0.00032 -0.00004 2.05935 R13 2.63407 0.00005 0.00019 0.00055 0.00074 2.63481 R14 2.63325 0.00003 -0.00004 0.00054 0.00051 2.63376 R15 2.05722 0.00003 0.00019 0.00005 0.00023 2.05745 R16 2.64652 -0.00015 -0.00007 -0.00073 -0.00080 2.64572 R17 2.05802 0.00002 0.00010 0.00001 0.00011 2.05813 R18 2.05647 0.00001 0.00009 -0.00005 0.00004 2.05650 R19 3.15576 0.00232 0.00216 0.00244 0.00458 3.16034 R20 2.77177 0.00021 0.00072 -0.00021 0.00052 2.77229 A1 1.97251 0.00006 0.00014 0.00032 0.00050 1.97301 A2 1.91798 -0.00004 0.00368 -0.00189 0.00161 1.91959 A3 1.96175 -0.00030 -0.00435 -0.00148 -0.00580 1.95596 A4 1.79115 -0.00001 -0.00388 0.00201 -0.00180 1.78934 A5 1.90110 0.00011 0.00344 0.00134 0.00478 1.90587 A6 1.91140 0.00021 0.00115 0.00000 0.00121 1.91260 A7 2.11294 -0.00005 0.00122 -0.00155 -0.00045 2.11249 A8 2.07679 0.00005 -0.00145 0.00148 0.00011 2.07690 A9 2.09328 0.00000 0.00030 0.00008 0.00040 2.09369 A10 2.14815 0.00010 -0.00032 -0.00101 -0.00138 2.14677 A11 2.07689 -0.00009 -0.00045 0.00026 -0.00020 2.07669 A12 2.05778 -0.00001 0.00075 0.00078 0.00159 2.05937 A13 2.02834 0.00030 0.00011 0.00123 0.00129 2.02962 A14 1.93502 0.00005 0.00226 -0.00084 0.00143 1.93646 A15 1.90431 -0.00006 0.00233 -0.00010 0.00224 1.90655 A16 1.86001 -0.00020 -0.00221 0.00045 -0.00172 1.85829 A17 1.88191 -0.00004 -0.00079 0.00181 0.00101 1.88292 A18 1.84482 -0.00009 -0.00207 -0.00289 -0.00498 1.83984 A19 2.08952 0.00000 0.00071 0.00018 0.00090 2.09042 A20 2.10438 0.00001 -0.00022 -0.00014 -0.00038 2.10400 A21 2.08928 -0.00001 -0.00049 -0.00004 -0.00052 2.08876 A22 2.10669 0.00004 0.00045 -0.00033 0.00011 2.10680 A23 2.08946 -0.00003 -0.00030 0.00048 0.00019 2.08965 A24 2.08701 -0.00001 -0.00015 -0.00016 -0.00030 2.08671 A25 2.09552 0.00000 0.00001 -0.00002 -0.00001 2.09552 A26 2.09466 -0.00003 -0.00066 -0.00031 -0.00096 2.09369 A27 2.09300 0.00002 0.00065 0.00033 0.00097 2.09397 A28 2.08942 0.00003 -0.00005 0.00018 0.00013 2.08955 A29 2.09796 -0.00004 -0.00060 -0.00038 -0.00099 2.09697 A30 2.09579 0.00001 0.00066 0.00020 0.00086 2.09665 A31 1.77487 0.00001 0.00363 -0.00021 0.00328 1.77814 A32 1.81249 0.00008 0.00001 0.00029 0.00029 1.81278 A33 1.90851 -0.00017 -0.00229 -0.00174 -0.00400 1.90451 A34 2.05945 -0.00033 0.00089 -0.00131 -0.00062 2.05883 D1 -2.67865 -0.00020 0.00170 -0.01062 -0.00888 -2.68753 D2 0.44302 -0.00014 0.00502 -0.00983 -0.00479 0.43823 D3 -0.68950 -0.00020 -0.00070 -0.00914 -0.00981 -0.69931 D4 2.43218 -0.00015 0.00261 -0.00835 -0.00572 2.42646 D5 1.44389 -0.00016 0.00042 -0.01150 -0.01110 1.43280 D6 -1.71762 -0.00011 0.00374 -0.01071 -0.00700 -1.72462 D7 1.14970 -0.00027 -0.00949 0.00397 -0.00559 1.14411 D8 -3.03081 -0.00022 -0.00977 0.00455 -0.00524 -3.03605 D9 -1.01330 -0.00001 -0.00729 0.00709 -0.00019 -1.01349 D10 -0.06740 -0.00001 0.00377 0.00466 0.00842 -0.05898 D11 3.10410 0.00006 0.00437 0.00336 0.00772 3.11182 D12 3.09429 -0.00006 0.00045 0.00384 0.00430 3.09859 D13 -0.01739 0.00000 0.00104 0.00255 0.00359 -0.01380 D14 0.02203 -0.00004 -0.00381 -0.00185 -0.00566 0.01637 D15 -3.11816 -0.00004 -0.00287 -0.00301 -0.00587 -3.12403 D16 -3.13925 0.00001 -0.00053 -0.00109 -0.00162 -3.14087 D17 0.00375 0.00001 0.00041 -0.00225 -0.00183 0.00192 D18 0.37579 0.00016 -0.00094 0.00456 0.00359 0.37939 D19 2.50276 0.00016 -0.00198 0.00541 0.00341 2.50617 D20 -1.75562 0.00005 -0.00184 0.00137 -0.00048 -1.75610 D21 -2.79540 0.00009 -0.00155 0.00583 0.00426 -2.79114 D22 -0.66844 0.00010 -0.00258 0.00669 0.00408 -0.66435 D23 1.35637 -0.00002 -0.00245 0.00264 0.00019 1.35656 D24 0.01718 -0.00002 -0.00136 -0.00129 -0.00264 0.01454 D25 -3.13297 -0.00003 -0.00122 -0.00154 -0.00275 -3.13572 D26 -3.09605 0.00004 -0.00078 -0.00248 -0.00327 -3.09932 D27 0.03699 0.00003 -0.00064 -0.00273 -0.00337 0.03362 D28 0.01556 -0.00022 -0.00541 -0.00754 -0.01297 0.00259 D29 -1.96621 -0.00007 -0.00424 -0.00569 -0.00991 -1.97612 D30 -2.15058 -0.00034 -0.00670 -0.00765 -0.01437 -2.16495 D31 2.15084 -0.00019 -0.00552 -0.00579 -0.01131 2.13953 D32 2.15873 -0.00012 -0.00289 -0.00539 -0.00830 2.15043 D33 0.17696 0.00003 -0.00172 -0.00353 -0.00524 0.17172 D34 0.01044 -0.00001 -0.00156 0.00062 -0.00094 0.00950 D35 -3.13523 -0.00001 -0.00159 0.00031 -0.00128 -3.13651 D36 -3.12974 -0.00001 -0.00062 -0.00054 -0.00115 -3.13090 D37 0.00777 -0.00001 -0.00064 -0.00085 -0.00149 0.00628 D38 -0.00316 0.00001 0.00022 -0.00032 -0.00010 -0.00327 D39 3.13667 -0.00001 0.00037 -0.00079 -0.00042 3.13624 D40 -3.13621 0.00003 0.00008 -0.00008 0.00000 -3.13621 D41 0.00362 0.00001 0.00022 -0.00055 -0.00032 0.00330 D42 -0.01073 0.00000 0.00124 0.00067 0.00191 -0.00882 D43 3.13494 0.00000 0.00127 0.00098 0.00225 3.13718 D44 3.13262 0.00002 0.00109 0.00114 0.00223 3.13485 D45 -0.00489 0.00002 0.00112 0.00145 0.00257 -0.00232 D46 -0.77567 0.00024 0.01105 0.00369 0.01482 -0.76085 D47 1.13326 0.00027 0.01190 0.00332 0.01523 1.14849 Item Value Threshold Converged? Maximum Force 0.002320 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.027374 0.001800 NO RMS Displacement 0.006749 0.001200 NO Predicted change in Energy=-2.488969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.839914 -2.239414 -0.598577 2 6 0 -7.091425 -0.939218 -0.526373 3 6 0 -7.773780 0.289319 -0.500570 4 6 0 -9.252816 0.397068 -0.615248 5 1 0 -5.162999 -1.917922 -0.485936 6 1 0 -7.275028 -3.090389 -0.165292 7 6 0 -5.688966 -0.963723 -0.465033 8 6 0 -7.029985 1.481405 -0.395881 9 6 0 -5.637916 1.448879 -0.336190 10 6 0 -4.962624 0.223096 -0.376094 11 1 0 -7.546493 2.439477 -0.369302 12 1 0 -5.074911 2.378099 -0.260390 13 1 0 -3.875515 0.196693 -0.333696 14 16 0 -10.214256 -1.107045 -0.181482 15 8 0 -9.002653 -2.181770 0.235456 16 8 0 -10.808751 -1.524020 -1.456193 17 1 0 -9.641188 1.213368 0.024549 18 1 0 -9.519983 0.684993 -1.657070 19 1 0 -8.139039 -2.490948 -1.636552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501985 0.000000 3 C 2.531495 1.405552 0.000000 4 C 2.991256 2.542670 1.487383 0.000000 5 H 2.698503 2.162944 3.418816 4.701331 0.000000 6 H 1.109500 2.188978 3.432723 4.034410 2.436834 7 C 2.504356 1.404014 2.432658 3.817767 1.089759 8 C 3.813340 2.424916 1.408992 2.482919 3.879326 9 C 4.303620 2.802118 2.435881 3.775140 3.403428 10 C 3.793712 2.430093 2.814690 4.300374 2.153178 11 H 4.693686 3.412820 2.166119 2.672725 4.968056 12 H 5.392684 3.891229 3.421196 4.637380 4.302840 13 H 4.660605 3.416065 3.902934 5.388394 2.480401 14 S 2.663405 3.146297 2.829765 1.837083 5.124979 15 O 1.432095 2.403562 2.856246 2.727029 3.915733 16 O 3.171953 3.876218 3.662303 2.611265 5.742044 17 H 3.943929 3.382075 2.148681 1.107482 5.488146 18 H 3.534855 3.132799 2.131496 1.113406 5.208650 19 H 1.109115 2.176661 3.025516 3.259478 3.241772 6 7 8 9 10 6 H 0.000000 7 C 2.669859 0.000000 8 C 4.584159 2.789581 0.000000 9 C 4.828488 2.416579 1.393728 0.000000 10 C 4.046089 1.394282 2.420272 1.400056 0.000000 11 H 5.540283 3.878317 1.088756 2.150593 3.404229 12 H 5.895245 3.403926 2.155164 1.089114 2.161026 13 H 4.731803 2.156947 3.406616 2.161951 1.088255 14 S 3.545839 4.536429 4.109211 5.244003 5.420958 15 O 1.992706 3.599284 4.208189 4.982956 4.741225 16 O 4.075185 5.244858 4.943269 6.068778 6.196469 17 H 4.914984 4.538664 2.658380 4.026386 4.798971 18 H 4.638829 4.337731 2.902578 4.171174 4.756445 19 H 1.808438 3.115723 4.306837 4.844460 4.363989 11 12 13 14 15 11 H 0.000000 12 H 2.474742 0.000000 13 H 4.302026 2.490473 0.000000 14 S 4.441852 6.210098 6.473217 0.000000 15 O 4.882833 6.038661 5.680543 1.672379 0.000000 16 O 5.247187 7.037996 7.231225 1.467031 2.560527 17 H 2.458904 4.721088 5.865573 2.398993 3.461093 18 H 2.937895 4.957417 5.818056 2.422968 3.473847 19 H 5.125048 5.915261 5.205620 2.887723 2.084667 16 17 18 19 16 O 0.000000 17 H 3.324017 0.000000 18 H 2.565349 1.766837 0.000000 19 H 2.845144 4.328702 3.463239 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 -0.461706 1.618756 0.197642 2 6 0 0.743280 0.724833 0.127868 3 6 0 0.605763 -0.670695 0.032129 4 6 0 -0.712262 -1.359113 0.066773 5 1 0 2.125241 2.386426 0.215163 6 1 0 -0.265367 2.642767 -0.181623 7 6 0 2.022146 1.304151 0.140151 8 6 0 1.764740 -1.465773 -0.067276 9 6 0 3.030833 -0.883277 -0.053661 10 6 0 3.162450 0.506281 0.055710 11 1 0 1.672064 -2.547602 -0.147572 12 1 0 3.918645 -1.509929 -0.126224 13 1 0 4.150628 0.961894 0.070580 14 16 0 -2.174983 -0.338740 -0.373863 15 8 0 -1.474837 1.145265 -0.696935 16 8 0 -2.932258 -0.250136 0.879478 17 1 0 -0.721252 -2.231800 -0.615029 18 1 0 -0.881144 -1.777154 1.084808 19 1 0 -0.873780 1.683225 1.225346 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3828730 0.6916691 0.5710268 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3752581067 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 Reactant Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000717 0.000126 0.000086 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.783333253938E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319523 0.000001732 0.000158142 2 6 0.000491999 -0.000117691 -0.000074374 3 6 0.000033488 0.000220336 0.000119620 4 6 -0.000536543 -0.000650151 0.000194025 5 1 -0.000062430 0.000006928 -0.000000529 6 1 0.000120225 0.000043721 -0.000333130 7 6 -0.000037518 0.000169842 0.000118446 8 6 -0.000009955 0.000066507 0.000095244 9 6 -0.000027718 0.000040856 -0.000001036 10 6 -0.000013055 -0.000089668 0.000015681 11 1 -0.000002364 -0.000025595 0.000011148 12 1 0.000041614 -0.000031095 0.000003999 13 1 0.000009006 0.000049034 -0.000016165 14 16 -0.000760046 0.001636077 -0.000265407 15 8 0.001179813 -0.001234780 0.000116951 16 8 -0.000205348 0.000030292 0.000050713 17 1 -0.000066312 0.000216112 -0.000117980 18 1 0.000201850 -0.000137999 -0.000236120 19 1 -0.000037184 -0.000194459 0.000160774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636077 RMS 0.000373544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001646290 RMS 0.000198665 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -3.98D-05 DEPred=-2.49D-05 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 4.6172D+00 1.3927D-01 Trust test= 1.60D+00 RLast= 4.64D-02 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00652 0.00961 0.01827 0.01913 0.02006 Eigenvalues --- 0.02032 0.02125 0.02155 0.02180 0.02275 Eigenvalues --- 0.02303 0.05736 0.06392 0.07277 0.08064 Eigenvalues --- 0.09533 0.12037 0.12253 0.12981 0.13452 Eigenvalues --- 0.15196 0.16001 0.16013 0.16058 0.16354 Eigenvalues --- 0.19929 0.21999 0.22203 0.22937 0.24179 Eigenvalues --- 0.24923 0.32104 0.33654 0.33688 0.33718 Eigenvalues --- 0.33820 0.37202 0.37301 0.38318 0.39071 Eigenvalues --- 0.39954 0.40035 0.41108 0.42500 0.44917 Eigenvalues --- 0.45937 0.46801 0.48485 0.55188 0.59871 Eigenvalues --- 0.84896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-8.43598883D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.25433 -1.66590 0.31447 0.09710 Iteration 1 RMS(Cart)= 0.01064685 RMS(Int)= 0.00006159 Iteration 2 RMS(Cart)= 0.00007313 RMS(Int)= 0.00001375 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83834 0.00030 0.00041 0.00056 0.00098 2.83932 R2 2.09665 -0.00010 0.00061 -0.00052 0.00009 2.09674 R3 2.70627 -0.00005 -0.00040 -0.00064 -0.00102 2.70525 R4 2.09592 -0.00010 0.00082 -0.00010 0.00071 2.09664 R5 2.65611 0.00025 0.00034 0.00054 0.00087 2.65698 R6 2.65320 -0.00009 -0.00104 0.00019 -0.00085 2.65236 R7 2.81075 0.00021 -0.00129 0.00075 -0.00056 2.81019 R8 2.66261 0.00005 -0.00079 -0.00005 -0.00084 2.66177 R9 3.47158 -0.00052 -0.00513 0.00002 -0.00512 3.46646 R10 2.09284 0.00011 0.00080 0.00045 0.00125 2.09409 R11 2.10403 0.00014 0.00007 0.00044 0.00052 2.10455 R12 2.05935 -0.00004 -0.00019 0.00011 -0.00008 2.05926 R13 2.63481 -0.00003 0.00083 -0.00001 0.00082 2.63563 R14 2.63376 0.00000 0.00066 0.00004 0.00070 2.63446 R15 2.05745 -0.00002 0.00020 -0.00014 0.00006 2.05751 R16 2.64572 -0.00001 -0.00095 0.00027 -0.00069 2.64504 R17 2.05813 0.00000 0.00009 -0.00002 0.00007 2.05819 R18 2.05650 0.00001 0.00000 0.00008 0.00008 2.05659 R19 3.16034 0.00165 0.00465 0.00304 0.00770 3.16804 R20 2.77229 0.00003 0.00029 0.00005 0.00034 2.77263 A1 1.97301 -0.00006 0.00058 -0.00045 0.00013 1.97314 A2 1.91959 -0.00010 0.00007 0.00009 0.00021 1.91980 A3 1.95596 0.00020 -0.00503 0.00183 -0.00322 1.95274 A4 1.78934 0.00018 -0.00029 0.00059 0.00028 1.78962 A5 1.90587 -0.00018 0.00423 -0.00195 0.00228 1.90816 A6 1.91260 -0.00003 0.00096 -0.00024 0.00070 1.91330 A7 2.11249 -0.00007 -0.00122 -0.00096 -0.00217 2.11032 A8 2.07690 0.00014 0.00090 0.00098 0.00188 2.07878 A9 2.09369 -0.00007 0.00036 -0.00004 0.00032 2.09400 A10 2.14677 0.00011 -0.00158 -0.00049 -0.00209 2.14467 A11 2.07669 -0.00002 -0.00002 0.00000 -0.00001 2.07668 A12 2.05937 -0.00010 0.00163 0.00050 0.00215 2.06152 A13 2.02962 0.00020 0.00153 -0.00040 0.00107 2.03069 A14 1.93646 -0.00011 0.00065 -0.00013 0.00053 1.93699 A15 1.90655 -0.00015 0.00163 0.00012 0.00177 1.90833 A16 1.85829 -0.00002 -0.00104 0.00014 -0.00087 1.85742 A17 1.88292 0.00004 0.00167 0.00010 0.00177 1.88469 A18 1.83984 0.00004 -0.00518 0.00023 -0.00494 1.83489 A19 2.09042 -0.00009 0.00077 -0.00013 0.00064 2.09106 A20 2.10400 0.00007 -0.00037 -0.00001 -0.00038 2.10362 A21 2.08876 0.00002 -0.00040 0.00014 -0.00026 2.08850 A22 2.10680 -0.00001 -0.00010 -0.00004 -0.00015 2.10665 A23 2.08965 -0.00001 0.00039 -0.00008 0.00031 2.08996 A24 2.08671 0.00002 -0.00030 0.00013 -0.00016 2.08654 A25 2.09552 0.00000 -0.00002 0.00013 0.00012 2.09563 A26 2.09369 0.00005 -0.00087 0.00020 -0.00068 2.09302 A27 2.09397 -0.00005 0.00089 -0.00033 0.00056 2.09454 A28 2.08955 0.00002 0.00019 -0.00003 0.00016 2.08971 A29 2.09697 0.00004 -0.00093 0.00023 -0.00070 2.09627 A30 2.09665 -0.00006 0.00074 -0.00020 0.00054 2.09719 A31 1.77814 -0.00016 0.00223 0.00040 0.00261 1.78075 A32 1.81278 0.00013 0.00036 0.00050 0.00090 1.81368 A33 1.90451 0.00000 -0.00385 -0.00122 -0.00508 1.89943 A34 2.05883 -0.00004 -0.00134 -0.00091 -0.00224 2.05659 D1 -2.68753 -0.00021 -0.01213 -0.00432 -0.01646 -2.70399 D2 0.43823 -0.00020 -0.00868 -0.00599 -0.01468 0.42355 D3 -0.69931 -0.00009 -0.01211 -0.00380 -0.01591 -0.71522 D4 2.42646 -0.00008 -0.00866 -0.00548 -0.01414 2.41232 D5 1.43280 -0.00007 -0.01429 -0.00279 -0.01707 1.41572 D6 -1.72462 -0.00006 -0.01084 -0.00447 -0.01530 -1.73992 D7 1.14411 -0.00003 -0.00188 0.00107 -0.00081 1.14330 D8 -3.03605 -0.00006 -0.00132 0.00091 -0.00041 -3.03646 D9 -1.01349 -0.00019 0.00376 -0.00112 0.00263 -1.01086 D10 -0.05898 -0.00003 0.00863 -0.00076 0.00788 -0.05110 D11 3.11182 0.00001 0.00745 -0.00131 0.00614 3.11796 D12 3.09859 -0.00005 0.00515 0.00093 0.00608 3.10467 D13 -0.01380 0.00000 0.00396 0.00038 0.00434 -0.00946 D14 0.01637 0.00000 -0.00515 0.00054 -0.00461 0.01176 D15 -3.12403 0.00000 -0.00591 0.00165 -0.00427 -3.12829 D16 -3.14087 0.00001 -0.00175 -0.00113 -0.00288 3.13943 D17 0.00192 0.00001 -0.00251 -0.00002 -0.00253 -0.00062 D18 0.37939 0.00015 0.00505 0.00599 0.01103 0.39042 D19 2.50617 0.00018 0.00534 0.00577 0.01110 2.51728 D20 -1.75610 0.00008 0.00042 0.00605 0.00645 -1.74964 D21 -2.79114 0.00011 0.00619 0.00653 0.01273 -2.77841 D22 -0.66435 0.00014 0.00649 0.00631 0.01280 -0.65156 D23 1.35656 0.00004 0.00156 0.00659 0.00815 1.36471 D24 0.01454 0.00000 -0.00261 -0.00023 -0.00284 0.01170 D25 -3.13572 0.00000 -0.00283 0.00063 -0.00219 -3.13791 D26 -3.09932 0.00003 -0.00368 -0.00074 -0.00443 -3.10374 D27 0.03362 0.00003 -0.00390 0.00012 -0.00378 0.02983 D28 0.00259 -0.00017 -0.01347 -0.00669 -0.02019 -0.01760 D29 -1.97612 -0.00016 -0.01022 -0.00568 -0.01592 -1.99204 D30 -2.16495 -0.00015 -0.01456 -0.00635 -0.02093 -2.18587 D31 2.13953 -0.00013 -0.01131 -0.00535 -0.01666 2.12287 D32 2.15043 -0.00020 -0.00891 -0.00673 -0.01566 2.13477 D33 0.17172 -0.00019 -0.00566 -0.00572 -0.01139 0.16033 D34 0.00950 0.00000 -0.00038 -0.00048 -0.00086 0.00864 D35 -3.13651 0.00001 -0.00079 -0.00011 -0.00090 -3.13741 D36 -3.13090 0.00000 -0.00113 0.00062 -0.00051 -3.13141 D37 0.00628 0.00001 -0.00154 0.00099 -0.00055 0.00573 D38 -0.00327 0.00001 -0.00025 -0.00027 -0.00052 -0.00379 D39 3.13624 0.00000 -0.00073 0.00069 -0.00004 3.13621 D40 -3.13621 0.00001 -0.00003 -0.00113 -0.00117 -3.13738 D41 0.00330 0.00000 -0.00052 -0.00017 -0.00068 0.00261 D42 -0.00882 0.00000 0.00175 0.00063 0.00238 -0.00644 D43 3.13718 -0.00001 0.00217 0.00026 0.00243 3.13961 D44 3.13485 0.00000 0.00223 -0.00033 0.00190 3.13675 D45 -0.00232 -0.00001 0.00265 -0.00070 0.00194 -0.00038 D46 -0.76085 0.00005 0.01276 0.00391 0.01663 -0.74422 D47 1.14849 0.00012 0.01282 0.00423 0.01701 1.16550 Item Value Threshold Converged? Maximum Force 0.001646 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.049589 0.001800 NO RMS Displacement 0.010646 0.001200 NO Predicted change in Energy=-2.230494D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.840139 -2.238179 -0.607574 2 6 0 -7.089320 -0.939172 -0.527779 3 6 0 -7.772297 0.289589 -0.504134 4 6 0 -9.251303 0.393514 -0.618895 5 1 0 -5.161205 -1.917847 -0.475857 6 1 0 -7.273052 -3.094292 -0.187365 7 6 0 -5.687639 -0.963870 -0.459357 8 6 0 -7.029212 1.481618 -0.399739 9 6 0 -5.637006 1.449140 -0.334795 10 6 0 -4.961729 0.223575 -0.368452 11 1 0 -7.545629 2.439873 -0.376869 12 1 0 -5.074827 2.378925 -0.259302 13 1 0 -3.874857 0.196624 -0.319707 14 16 0 -10.210271 -1.103156 -0.165820 15 8 0 -8.996435 -2.187821 0.234923 16 8 0 -10.823983 -1.525099 -1.429951 17 1 0 -9.641182 1.217888 0.010699 18 1 0 -9.521550 0.672132 -1.662744 19 1 0 -8.146609 -2.475495 -1.647156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502503 0.000000 3 C 2.530793 1.406013 0.000000 4 C 2.986189 2.541363 1.487087 0.000000 5 H 2.701231 2.162898 3.419266 4.700187 0.000000 6 H 1.109546 2.189562 3.435148 4.032925 2.434574 7 C 2.505810 1.403567 2.432892 3.816758 1.089715 8 C 3.812832 2.424919 1.408548 2.483885 3.879640 9 C 4.304013 2.801874 2.435714 3.776003 3.403365 10 C 3.795084 2.429817 2.814616 4.300238 2.153374 11 H 4.692988 3.413054 2.165940 2.674974 4.968401 12 H 5.393134 3.891020 3.420763 4.638331 4.303093 13 H 4.662038 3.415567 3.902909 5.388362 2.479932 14 S 2.664761 3.146147 2.828058 1.834372 5.123760 15 O 1.431558 2.403732 2.860469 2.730798 3.909870 16 O 3.176179 3.886506 3.669198 2.610021 5.756006 17 H 3.945937 3.384504 2.149307 1.108145 5.489970 18 H 3.522846 3.130525 2.132745 1.113680 5.208580 19 H 1.109493 2.175121 3.015343 3.241741 3.255081 6 7 8 9 10 6 H 0.000000 7 C 2.669497 0.000000 8 C 4.587321 2.789944 0.000000 9 C 4.831270 2.416754 1.394098 0.000000 10 C 4.047623 1.394718 2.420359 1.399693 0.000000 11 H 5.544114 3.878711 1.088789 2.150852 3.404201 12 H 5.898600 3.404386 2.155111 1.089149 2.161073 13 H 4.732375 2.156949 3.406989 2.161989 1.088298 14 S 3.548569 4.534288 4.105474 5.239993 5.417423 15 O 1.992502 3.595582 4.211597 4.983757 4.738961 16 O 4.076211 5.257286 4.949946 6.078667 6.208918 17 H 4.923633 4.539991 2.657142 4.025701 4.798926 18 H 4.628006 4.338607 2.908985 4.178142 4.761130 19 H 1.810249 3.121282 4.296902 4.839748 4.366179 11 12 13 14 15 11 H 0.000000 12 H 2.474349 0.000000 13 H 4.302325 2.491187 0.000000 14 S 4.438233 6.205354 6.469203 0.000000 15 O 4.888219 6.039739 5.676597 1.676452 0.000000 16 O 5.251436 7.047313 7.244813 1.467210 2.559481 17 H 2.456583 4.719376 5.865377 2.396303 3.473446 18 H 2.946632 4.965495 5.823658 2.422142 3.472207 19 H 5.112303 5.909939 5.210586 2.887278 2.084990 16 17 18 19 16 O 0.000000 17 H 3.316393 0.000000 18 H 2.564829 1.764249 0.000000 19 H 2.849344 4.315473 3.434860 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 -0.461291 1.616969 0.211568 2 6 0 0.745132 0.724921 0.132143 3 6 0 0.606317 -0.671116 0.038965 4 6 0 -0.713401 -1.355488 0.076448 5 1 0 2.128043 2.386357 0.205063 6 1 0 -0.265751 2.645834 -0.154895 7 6 0 2.023703 1.303929 0.134767 8 6 0 1.764100 -1.466909 -0.062328 9 6 0 3.030774 -0.884662 -0.056483 10 6 0 3.163445 0.504940 0.046213 11 1 0 1.670866 -2.549014 -0.138605 12 1 0 3.917652 -1.512534 -0.130440 13 1 0 4.151616 0.960866 0.052775 14 16 0 -2.170684 -0.339551 -0.380847 15 8 0 -1.473027 1.153390 -0.688899 16 8 0 -2.944723 -0.253024 0.862569 17 1 0 -0.722597 -2.236733 -0.595347 18 1 0 -0.887058 -1.766103 1.096998 19 1 0 -0.872504 1.665711 1.240889 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3854349 0.6913865 0.5704834 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3380702639 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 Reactant Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000542 0.000315 0.000178 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.783696208090E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110705 0.000208165 -0.000006238 2 6 0.000202522 -0.000170739 -0.000077435 3 6 0.000219210 -0.000090032 0.000199026 4 6 -0.000527186 0.000390471 0.000029715 5 1 -0.000079384 -0.000016881 -0.000029280 6 1 0.000055992 0.000061041 -0.000456410 7 6 0.000028669 0.000311688 0.000126828 8 6 0.000011443 0.000151564 0.000161278 9 6 -0.000169629 0.000139369 0.000005918 10 6 -0.000003794 -0.000292309 0.000006189 11 1 0.000013662 -0.000043236 0.000012702 12 1 0.000066673 -0.000062252 0.000010611 13 1 -0.000004572 0.000088470 -0.000041189 14 16 -0.000369358 -0.000223039 0.000008475 15 8 0.000377745 -0.000091494 -0.000083331 16 8 -0.000218014 0.000230872 0.000164081 17 1 0.000113075 0.000129748 -0.000085021 18 1 0.000376305 -0.000309159 -0.000311131 19 1 0.000017345 -0.000412247 0.000365211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527186 RMS 0.000202832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000489701 RMS 0.000139731 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -3.63D-05 DEPred=-2.23D-05 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 7.04D-02 DXNew= 4.6172D+00 2.1107D-01 Trust test= 1.63D+00 RLast= 7.04D-02 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00444 0.00784 0.01815 0.01930 0.01996 Eigenvalues --- 0.02023 0.02118 0.02144 0.02154 0.02227 Eigenvalues --- 0.02300 0.05768 0.06388 0.07266 0.08020 Eigenvalues --- 0.09788 0.12090 0.12320 0.13113 0.14314 Eigenvalues --- 0.15248 0.16001 0.16013 0.16064 0.16989 Eigenvalues --- 0.20393 0.22001 0.22213 0.22921 0.24171 Eigenvalues --- 0.25020 0.32909 0.33660 0.33688 0.33719 Eigenvalues --- 0.33922 0.37244 0.37320 0.38522 0.39258 Eigenvalues --- 0.39957 0.40758 0.41891 0.42588 0.44975 Eigenvalues --- 0.45969 0.46804 0.48494 0.55221 0.59751 Eigenvalues --- 0.85204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.46015544D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.60020 -2.49038 0.77574 0.07829 0.03615 Iteration 1 RMS(Cart)= 0.01412522 RMS(Int)= 0.00011074 Iteration 2 RMS(Cart)= 0.00013785 RMS(Int)= 0.00001778 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83932 0.00007 0.00138 -0.00078 0.00061 2.83993 R2 2.09674 -0.00019 -0.00074 0.00018 -0.00056 2.09618 R3 2.70525 0.00004 -0.00069 -0.00013 -0.00081 2.70445 R4 2.09664 -0.00026 -0.00004 -0.00009 -0.00013 2.09651 R5 2.65698 0.00001 0.00109 -0.00044 0.00063 2.65761 R6 2.65236 -0.00008 -0.00088 -0.00024 -0.00112 2.65124 R7 2.81019 0.00017 0.00019 -0.00004 0.00013 2.81032 R8 2.66177 0.00009 -0.00067 -0.00005 -0.00072 2.66105 R9 3.46646 0.00029 -0.00401 -0.00034 -0.00436 3.46210 R10 2.09409 0.00001 0.00131 -0.00019 0.00112 2.09521 R11 2.10455 0.00012 0.00085 -0.00002 0.00083 2.10538 R12 2.05926 -0.00002 -0.00014 0.00010 -0.00005 2.05922 R13 2.63563 -0.00014 0.00063 -0.00013 0.00050 2.63614 R14 2.63446 -0.00008 0.00066 -0.00015 0.00051 2.63498 R15 2.05751 -0.00004 -0.00014 0.00002 -0.00012 2.05739 R16 2.64504 0.00006 -0.00040 0.00001 -0.00038 2.64466 R17 2.05819 -0.00002 -0.00001 0.00002 0.00001 2.05820 R18 2.05659 -0.00001 0.00008 -0.00004 0.00004 2.05662 R19 3.16804 0.00049 0.00789 0.00121 0.00912 3.17715 R20 2.77263 -0.00012 -0.00006 0.00007 0.00001 2.77264 A1 1.97314 -0.00011 -0.00034 0.00013 -0.00020 1.97294 A2 1.91980 -0.00015 -0.00148 -0.00042 -0.00191 1.91789 A3 1.95274 0.00046 0.00064 0.00048 0.00111 1.95385 A4 1.78962 0.00025 0.00269 0.00012 0.00281 1.79243 A5 1.90816 -0.00034 -0.00114 -0.00110 -0.00225 1.90591 A6 1.91330 -0.00015 -0.00024 0.00079 0.00054 1.91384 A7 2.11032 0.00000 -0.00317 -0.00020 -0.00341 2.10691 A8 2.07878 0.00010 0.00307 0.00016 0.00327 2.08205 A9 2.09400 -0.00010 0.00008 0.00004 0.00012 2.09412 A10 2.14467 0.00009 -0.00203 -0.00046 -0.00256 2.14211 A11 2.07668 0.00006 0.00023 0.00014 0.00038 2.07706 A12 2.06152 -0.00015 0.00185 0.00030 0.00220 2.06372 A13 2.03069 0.00002 0.00062 -0.00080 -0.00027 2.03043 A14 1.93699 -0.00017 -0.00082 0.00009 -0.00070 1.93629 A15 1.90833 -0.00020 0.00046 -0.00023 0.00025 1.90858 A16 1.85742 0.00011 0.00049 0.00007 0.00059 1.85800 A17 1.88469 0.00012 0.00207 0.00030 0.00240 1.88709 A18 1.83489 0.00016 -0.00319 0.00075 -0.00246 1.83244 A19 2.09106 -0.00013 0.00011 -0.00007 0.00004 2.09110 A20 2.10362 0.00009 -0.00023 -0.00004 -0.00028 2.10334 A21 2.08850 0.00004 0.00012 0.00012 0.00024 2.08874 A22 2.10665 -0.00005 -0.00039 -0.00013 -0.00054 2.10611 A23 2.08996 0.00002 0.00038 0.00015 0.00054 2.09050 A24 2.08654 0.00003 0.00002 -0.00004 -0.00001 2.08654 A25 2.09563 -0.00002 0.00019 -0.00003 0.00016 2.09579 A26 2.09302 0.00010 -0.00013 0.00007 -0.00006 2.09295 A27 2.09454 -0.00008 -0.00006 -0.00004 -0.00010 2.09444 A28 2.08971 0.00001 0.00015 0.00002 0.00017 2.08988 A29 2.09627 0.00008 -0.00014 0.00007 -0.00007 2.09620 A30 2.09719 -0.00009 0.00000 -0.00009 -0.00009 2.09710 A31 1.78075 -0.00026 0.00077 0.00026 0.00096 1.78171 A32 1.81368 0.00007 0.00117 -0.00023 0.00095 1.81463 A33 1.89943 0.00017 -0.00421 -0.00003 -0.00422 1.89521 A34 2.05659 0.00020 -0.00287 -0.00008 -0.00296 2.05362 D1 -2.70399 -0.00015 -0.01835 -0.00179 -0.02014 -2.72413 D2 0.42355 -0.00016 -0.01970 -0.00196 -0.02166 0.40189 D3 -0.71522 0.00001 -0.01615 -0.00184 -0.01798 -0.73319 D4 2.41232 -0.00001 -0.01750 -0.00201 -0.01949 2.39283 D5 1.41572 0.00003 -0.01706 -0.00080 -0.01787 1.39786 D6 -1.73992 0.00002 -0.01841 -0.00097 -0.01938 -1.75931 D7 1.14330 0.00014 0.00439 0.00013 0.00450 1.14780 D8 -3.03646 0.00008 0.00479 0.00015 0.00492 -3.03154 D9 -1.01086 -0.00024 0.00474 -0.00072 0.00401 -1.00685 D10 -0.05110 -0.00005 0.00453 -0.00234 0.00220 -0.04890 D11 3.11796 -0.00002 0.00227 -0.00119 0.00109 3.11905 D12 3.10467 -0.00004 0.00587 -0.00217 0.00370 3.10837 D13 -0.00946 -0.00001 0.00361 -0.00101 0.00259 -0.00686 D14 0.01176 0.00003 -0.00175 0.00156 -0.00019 0.01157 D15 -3.12829 0.00001 -0.00113 0.00018 -0.00095 -3.12924 D16 3.13943 0.00002 -0.00310 0.00139 -0.00172 3.13771 D17 -0.00062 0.00000 -0.00249 0.00001 -0.00248 -0.00310 D18 0.39042 0.00015 0.01443 0.00700 0.02143 0.41185 D19 2.51728 0.00016 0.01489 0.00655 0.02144 2.53872 D20 -1.74964 0.00014 0.01082 0.00737 0.01821 -1.73143 D21 -2.77841 0.00013 0.01665 0.00585 0.02250 -2.75592 D22 -0.65156 0.00014 0.01712 0.00540 0.02251 -0.62905 D23 1.36471 0.00012 0.01305 0.00622 0.01928 1.38399 D24 0.01170 0.00001 -0.00200 0.00093 -0.00107 0.01063 D25 -3.13791 0.00001 -0.00088 -0.00059 -0.00146 -3.13937 D26 -3.10374 0.00003 -0.00410 0.00205 -0.00205 -3.10580 D27 0.02983 0.00003 -0.00297 0.00053 -0.00245 0.02739 D28 -0.01760 -0.00013 -0.02001 -0.00691 -0.02691 -0.04451 D29 -1.99204 -0.00025 -0.01612 -0.00690 -0.02300 -2.01504 D30 -2.18587 0.00000 -0.01976 -0.00653 -0.02628 -2.21215 D31 2.12287 -0.00011 -0.01587 -0.00651 -0.02237 2.10050 D32 2.13477 -0.00028 -0.01728 -0.00755 -0.02483 2.10994 D33 0.16033 -0.00040 -0.01339 -0.00753 -0.02092 0.13941 D34 0.00864 0.00002 -0.00031 0.00110 0.00079 0.00943 D35 -3.13741 0.00003 -0.00007 0.00085 0.00078 -3.13662 D36 -3.13141 0.00000 0.00030 -0.00028 0.00003 -3.13138 D37 0.00573 0.00001 0.00054 -0.00053 0.00002 0.00575 D38 -0.00379 0.00001 -0.00077 0.00016 -0.00061 -0.00439 D39 3.13621 -0.00001 0.00027 -0.00123 -0.00096 3.13525 D40 -3.13738 0.00001 -0.00189 0.00168 -0.00022 -3.13760 D41 0.00261 0.00000 -0.00085 0.00029 -0.00057 0.00205 D42 -0.00644 -0.00002 0.00194 -0.00118 0.00076 -0.00569 D43 3.13961 -0.00003 0.00169 -0.00093 0.00076 3.14037 D44 3.13675 -0.00001 0.00089 0.00021 0.00111 3.13786 D45 -0.00038 -0.00002 0.00065 0.00046 0.00111 0.00073 D46 -0.74422 -0.00006 0.01222 0.00391 0.01614 -0.72808 D47 1.16550 -0.00004 0.01239 0.00376 0.01615 1.18165 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.067780 0.001800 NO RMS Displacement 0.014131 0.001200 NO Predicted change in Energy=-9.699393D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.841163 -2.235778 -0.617762 2 6 0 -7.086581 -0.938968 -0.531888 3 6 0 -7.770260 0.289796 -0.508728 4 6 0 -9.249322 0.389471 -0.627351 5 1 0 -5.159233 -1.917414 -0.470072 6 1 0 -7.270331 -3.097679 -0.215626 7 6 0 -5.685900 -0.963561 -0.455547 8 6 0 -7.028648 1.481901 -0.399987 9 6 0 -5.636462 1.449546 -0.328998 10 6 0 -4.960814 0.224347 -0.360142 11 1 0 -7.545238 2.440027 -0.378812 12 1 0 -5.074756 2.379419 -0.251062 13 1 0 -3.874172 0.197729 -0.305958 14 16 0 -10.205351 -1.097157 -0.145272 15 8 0 -8.986801 -2.190033 0.238718 16 8 0 -10.843654 -1.528160 -1.394084 17 1 0 -9.640474 1.226727 -0.014731 18 1 0 -9.518876 0.649640 -1.676594 19 1 0 -8.160208 -2.461906 -1.655980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502826 0.000000 3 C 2.528920 1.406348 0.000000 4 C 2.979083 2.539944 1.487156 0.000000 5 H 2.704796 2.162371 3.419172 4.698435 0.000000 6 H 1.109251 2.189479 3.436688 4.030650 2.431976 7 C 2.507989 1.402975 2.432753 3.815519 1.089691 8 C 3.811659 2.425152 1.408165 2.485256 3.880073 9 C 4.304149 2.801608 2.435245 3.776974 3.403537 10 C 3.796708 2.429338 2.814134 4.299997 2.153739 11 H 4.691249 3.413416 2.165873 2.677771 4.968767 12 H 5.393284 3.890757 3.420330 4.639880 4.303240 13 H 4.664354 3.415069 3.902447 5.388163 2.480352 14 S 2.666287 3.146621 2.825846 1.832062 5.122658 15 O 1.431131 2.402048 2.861503 2.733649 3.902177 16 O 3.180935 3.899503 3.678935 2.609038 5.772171 17 H 3.948431 3.388223 2.149319 1.108739 5.493130 18 H 3.501640 3.122513 2.133321 1.114118 5.201149 19 H 1.109423 2.176143 3.006677 3.220962 3.272415 6 7 8 9 10 6 H 0.000000 7 C 2.668790 0.000000 8 C 4.589658 2.790402 0.000000 9 C 4.833181 2.416928 1.394370 0.000000 10 C 4.048532 1.394983 2.420530 1.399494 0.000000 11 H 5.546926 3.879103 1.088724 2.151037 3.404238 12 H 5.900882 3.404530 2.155321 1.089151 2.160837 13 H 4.733051 2.157158 3.407148 2.161768 1.088317 14 S 3.552658 4.532058 4.099739 5.233946 5.412736 15 O 1.994121 3.589176 4.210156 4.979318 4.732488 16 O 4.076860 5.272764 4.960138 6.092289 6.224799 17 H 4.935426 4.542062 2.652390 4.022502 4.798259 18 H 4.607905 4.334175 2.919524 4.186765 4.763386 19 H 1.808510 3.131816 4.290870 4.840416 4.373931 11 12 13 14 15 11 H 0.000000 12 H 2.474525 0.000000 13 H 4.302317 2.490820 0.000000 14 S 4.431976 6.198449 6.464238 0.000000 15 O 4.888446 6.035219 5.668956 1.681276 0.000000 16 O 5.258976 7.060867 7.261982 1.467217 2.559691 17 H 2.448400 4.714904 5.864630 2.395113 3.487948 18 H 2.963945 4.977396 5.826281 2.422292 3.466305 19 H 5.102773 5.910349 5.221717 2.885721 2.084958 16 17 18 19 16 O 0.000000 17 H 3.307515 0.000000 18 H 2.564695 1.763407 0.000000 19 H 2.853305 4.300105 3.395309 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 -0.460921 1.614550 0.226982 2 6 0 0.747455 0.725339 0.139709 3 6 0 0.606772 -0.671010 0.048978 4 6 0 -0.715181 -1.350709 0.094600 5 1 0 2.131408 2.385825 0.197235 6 1 0 -0.265031 2.648821 -0.122800 7 6 0 2.025808 1.303322 0.130443 8 6 0 1.762557 -1.468185 -0.058734 9 6 0 3.029871 -0.886665 -0.062836 10 6 0 3.164336 0.502887 0.035385 11 1 0 1.668111 -2.550340 -0.131812 12 1 0 3.915798 -1.515402 -0.140773 13 1 0 4.152933 0.957976 0.033446 14 16 0 -2.165311 -0.341044 -0.389291 15 8 0 -1.466862 1.159685 -0.683688 16 8 0 -2.961788 -0.253198 0.839787 17 1 0 -0.723315 -2.245828 -0.559615 18 1 0 -0.893361 -1.743037 1.122018 19 1 0 -0.876553 1.649625 1.255009 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3895281 0.6910500 0.5700274 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3122063416 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 Reactant Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000129 0.000487 0.000319 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.784091375264E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110933 0.000269276 -0.000135139 2 6 -0.000241405 -0.000154397 -0.000125274 3 6 0.000159663 -0.000213046 0.000290348 4 6 -0.000162215 0.001323538 -0.000221037 5 1 -0.000042707 -0.000023567 -0.000021501 6 1 -0.000025454 -0.000017865 -0.000250525 7 6 0.000206270 0.000254296 0.000012190 8 6 0.000054550 0.000162611 0.000132968 9 6 -0.000202941 0.000162957 -0.000040295 10 6 0.000013347 -0.000326931 0.000034051 11 1 0.000004804 -0.000030898 0.000037103 12 1 0.000048596 -0.000050980 0.000038403 13 1 -0.000008870 0.000068978 -0.000035929 14 16 0.000342119 -0.001969853 0.000481007 15 8 -0.000622583 0.000948511 -0.000348926 16 8 -0.000218773 0.000379532 0.000203359 17 1 0.000106695 -0.000020644 -0.000165201 18 1 0.000429662 -0.000433517 -0.000204592 19 1 0.000048307 -0.000328001 0.000318991 ------------------------------------------------------------------- Cartesian Forces: Max 0.001969853 RMS 0.000400279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000985746 RMS 0.000183551 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -3.95D-05 DEPred=-9.70D-06 R= 4.07D+00 TightC=F SS= 1.41D+00 RLast= 9.62D-02 DXNew= 4.6172D+00 2.8847D-01 Trust test= 4.07D+00 RLast= 9.62D-02 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00221 0.00748 0.01803 0.01928 0.01977 Eigenvalues --- 0.02026 0.02105 0.02133 0.02156 0.02212 Eigenvalues --- 0.02299 0.05807 0.06361 0.07254 0.07978 Eigenvalues --- 0.10023 0.12093 0.12270 0.13070 0.13144 Eigenvalues --- 0.15349 0.16001 0.16012 0.16038 0.16660 Eigenvalues --- 0.19385 0.22000 0.22227 0.22915 0.24184 Eigenvalues --- 0.24738 0.32097 0.33659 0.33688 0.33712 Eigenvalues --- 0.33794 0.37250 0.37342 0.38321 0.39139 Eigenvalues --- 0.39382 0.40017 0.41187 0.42354 0.45388 Eigenvalues --- 0.45983 0.46889 0.48501 0.54592 0.59888 Eigenvalues --- 1.07809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-6.89577466D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.51612 -1.93729 0.33715 0.17395 -0.08993 Iteration 1 RMS(Cart)= 0.02138646 RMS(Int)= 0.00026903 Iteration 2 RMS(Cart)= 0.00032748 RMS(Int)= 0.00006716 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83993 -0.00011 0.00051 -0.00021 0.00033 2.84026 R2 2.09618 -0.00009 -0.00086 0.00033 -0.00052 2.09566 R3 2.70445 0.00008 -0.00073 -0.00019 -0.00089 2.70355 R4 2.09651 -0.00025 -0.00051 -0.00009 -0.00060 2.09591 R5 2.65761 -0.00011 0.00057 0.00007 0.00061 2.65822 R6 2.65124 0.00011 -0.00124 0.00041 -0.00084 2.65039 R7 2.81032 0.00002 0.00037 0.00002 0.00035 2.81066 R8 2.66105 0.00010 -0.00073 0.00000 -0.00075 2.66030 R9 3.46210 0.00099 -0.00427 -0.00044 -0.00474 3.45735 R10 2.09521 -0.00014 0.00111 -0.00025 0.00086 2.09608 R11 2.10538 -0.00001 0.00100 -0.00013 0.00087 2.10625 R12 2.05922 0.00000 -0.00002 0.00004 0.00002 2.05924 R13 2.63614 -0.00015 0.00036 -0.00003 0.00035 2.63648 R14 2.63498 -0.00010 0.00042 0.00003 0.00046 2.63544 R15 2.05739 -0.00003 -0.00023 0.00003 -0.00020 2.05719 R16 2.64466 0.00013 -0.00027 0.00015 -0.00009 2.64457 R17 2.05820 -0.00002 -0.00003 0.00002 -0.00001 2.05818 R18 2.05662 -0.00001 0.00002 0.00000 0.00001 2.05663 R19 3.17715 -0.00091 0.01034 0.00080 0.01116 3.18831 R20 2.77264 -0.00019 -0.00018 -0.00021 -0.00039 2.77224 A1 1.97294 -0.00005 -0.00058 0.00078 0.00025 1.97318 A2 1.91789 -0.00009 -0.00231 -0.00080 -0.00319 1.91470 A3 1.95385 0.00039 0.00307 0.00031 0.00337 1.95722 A4 1.79243 0.00014 0.00410 -0.00067 0.00348 1.79592 A5 1.90591 -0.00027 -0.00451 -0.00019 -0.00470 1.90121 A6 1.91384 -0.00015 0.00024 0.00050 0.00075 1.91459 A7 2.10691 0.00006 -0.00387 -0.00056 -0.00458 2.10233 A8 2.08205 0.00002 0.00385 0.00058 0.00456 2.08661 A9 2.09412 -0.00009 -0.00002 -0.00004 -0.00005 2.09407 A10 2.14211 -0.00001 -0.00278 -0.00096 -0.00396 2.13816 A11 2.07706 0.00009 0.00059 0.00018 0.00081 2.07788 A12 2.06372 -0.00008 0.00221 0.00075 0.00313 2.06685 A13 2.03043 -0.00018 -0.00078 -0.00107 -0.00217 2.02826 A14 1.93629 -0.00008 -0.00132 0.00075 -0.00048 1.93581 A15 1.90858 -0.00014 -0.00042 -0.00036 -0.00070 1.90789 A16 1.85800 0.00013 0.00125 0.00014 0.00149 1.85949 A17 1.88709 0.00013 0.00278 0.00026 0.00313 1.89022 A18 1.83244 0.00017 -0.00149 0.00045 -0.00108 1.83136 A19 2.09110 -0.00008 -0.00024 0.00016 -0.00006 2.09104 A20 2.10334 0.00005 -0.00022 -0.00016 -0.00041 2.10293 A21 2.08874 0.00003 0.00045 0.00000 0.00047 2.08921 A22 2.10611 -0.00005 -0.00071 -0.00017 -0.00092 2.10519 A23 2.09050 0.00002 0.00065 0.00008 0.00076 2.09126 A24 2.08654 0.00003 0.00005 0.00010 0.00017 2.08671 A25 2.09579 0.00000 0.00018 0.00011 0.00030 2.09609 A26 2.09295 0.00007 0.00022 -0.00007 0.00014 2.09310 A27 2.09444 -0.00007 -0.00040 -0.00004 -0.00044 2.09400 A28 2.08988 0.00001 0.00017 0.00008 0.00026 2.09014 A29 2.09620 0.00007 0.00022 -0.00006 0.00015 2.09635 A30 2.09710 -0.00007 -0.00039 -0.00003 -0.00042 2.09668 A31 1.78171 -0.00017 0.00058 0.00034 0.00059 1.78230 A32 1.81463 -0.00007 0.00103 -0.00056 0.00050 1.81513 A33 1.89521 0.00025 -0.00409 0.00027 -0.00375 1.89146 A34 2.05362 0.00033 -0.00265 0.00010 -0.00273 2.05089 D1 -2.72413 -0.00001 -0.02182 -0.00175 -0.02355 -2.74768 D2 0.40189 -0.00004 -0.02501 -0.00287 -0.02787 0.37402 D3 -0.73319 0.00007 -0.01854 -0.00263 -0.02111 -0.75431 D4 2.39283 0.00005 -0.02174 -0.00375 -0.02543 2.36740 D5 1.39786 0.00008 -0.01776 -0.00235 -0.02012 1.37774 D6 -1.75931 0.00005 -0.02096 -0.00347 -0.02443 -1.78374 D7 1.14780 0.00018 0.00486 0.00051 0.00531 1.15311 D8 -3.03154 0.00016 0.00536 0.00066 0.00599 -3.02554 D9 -1.00685 -0.00014 0.00239 0.00032 0.00270 -1.00415 D10 -0.04890 -0.00005 -0.00037 -0.00332 -0.00364 -0.05254 D11 3.11905 -0.00004 -0.00124 -0.00205 -0.00327 3.11578 D12 3.10837 -0.00002 0.00283 -0.00220 0.00065 3.10902 D13 -0.00686 -0.00001 0.00195 -0.00093 0.00103 -0.00584 D14 0.01157 0.00004 0.00185 0.00079 0.00266 0.01423 D15 -3.12924 0.00003 0.00068 0.00261 0.00330 -3.12594 D16 3.13771 0.00001 -0.00135 -0.00033 -0.00168 3.13603 D17 -0.00310 0.00001 -0.00252 0.00149 -0.00104 -0.00414 D18 0.41185 0.00012 0.02700 0.01015 0.03713 0.44898 D19 2.53872 0.00010 0.02701 0.01014 0.03710 2.57582 D20 -1.73143 0.00018 0.02420 0.01089 0.03512 -1.69632 D21 -2.75592 0.00011 0.02785 0.00888 0.03673 -2.71919 D22 -0.62905 0.00009 0.02786 0.00887 0.03670 -0.59235 D23 1.38399 0.00018 0.02505 0.00962 0.03471 1.41870 D24 0.01063 0.00001 -0.00038 -0.00004 -0.00042 0.01021 D25 -3.13937 0.00002 -0.00117 0.00137 0.00020 -3.13917 D26 -3.10580 0.00001 -0.00114 0.00120 0.00005 -3.10575 D27 0.02739 0.00003 -0.00193 0.00261 0.00066 0.02805 D28 -0.04451 -0.00011 -0.03189 -0.01009 -0.04198 -0.08649 D29 -2.01504 -0.00030 -0.02801 -0.01032 -0.03829 -2.05334 D30 -2.21215 0.00001 -0.03061 -0.01044 -0.04104 -2.25318 D31 2.10050 -0.00018 -0.02673 -0.01066 -0.03735 2.06315 D32 2.10994 -0.00031 -0.03076 -0.01113 -0.04193 2.06801 D33 0.13941 -0.00050 -0.02688 -0.01136 -0.03825 0.10116 D34 0.00943 0.00001 0.00147 -0.00106 0.00041 0.00984 D35 -3.13662 0.00001 0.00152 -0.00123 0.00029 -3.13634 D36 -3.13138 0.00000 0.00030 0.00075 0.00106 -3.13033 D37 0.00575 0.00001 0.00035 0.00058 0.00093 0.00668 D38 -0.00439 0.00001 -0.00066 0.00047 -0.00020 -0.00459 D39 3.13525 0.00002 -0.00134 0.00166 0.00032 3.13557 D40 -3.13760 -0.00001 0.00012 -0.00094 -0.00082 -3.13842 D41 0.00205 0.00000 -0.00055 0.00025 -0.00030 0.00175 D42 -0.00569 -0.00001 0.00012 0.00008 0.00021 -0.00548 D43 3.14037 -0.00002 0.00007 0.00025 0.00033 3.14070 D44 3.13786 -0.00002 0.00080 -0.00111 -0.00032 3.13754 D45 0.00073 -0.00003 0.00075 -0.00094 -0.00019 0.00054 D46 -0.72808 -0.00006 0.01849 0.00537 0.02393 -0.70415 D47 1.18165 -0.00012 0.01848 0.00498 0.02345 1.20509 Item Value Threshold Converged? Maximum Force 0.000986 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.103653 0.001800 NO RMS Displacement 0.021408 0.001200 NO Predicted change in Energy=-2.381347D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.842536 -2.232102 -0.631044 2 6 0 -7.082832 -0.938462 -0.539621 3 6 0 -7.767363 0.290168 -0.515079 4 6 0 -9.246276 0.383871 -0.642414 5 1 0 -5.156025 -1.916390 -0.468423 6 1 0 -7.267413 -3.101216 -0.251971 7 6 0 -5.683106 -0.962745 -0.454389 8 6 0 -7.028107 1.482408 -0.397269 9 6 0 -5.636110 1.450188 -0.318191 10 6 0 -4.959558 0.225559 -0.349963 11 1 0 -7.545277 2.440072 -0.374749 12 1 0 -5.075066 2.379808 -0.232931 13 1 0 -3.873241 0.199817 -0.289126 14 16 0 -10.197556 -1.087258 -0.115051 15 8 0 -8.972939 -2.190589 0.244884 16 8 0 -10.873828 -1.530145 -1.339233 17 1 0 -9.640444 1.240729 -0.058685 18 1 0 -9.511480 0.611213 -1.700840 19 1 0 -8.179086 -2.446980 -1.665779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503002 0.000000 3 C 2.526054 1.406669 0.000000 4 C 2.968826 2.537641 1.487339 0.000000 5 H 2.709882 2.161943 3.419088 4.695916 0.000000 6 H 1.108973 2.189593 3.438119 4.026683 2.430766 7 C 2.511098 1.402528 2.432612 3.813779 1.089702 8 C 3.809926 2.425669 1.407769 2.487399 3.880925 9 C 4.304120 2.801372 2.434471 3.778287 3.403953 10 C 3.798772 2.428828 2.813397 4.299597 2.154200 11 H 4.688631 3.414020 2.165895 2.681979 4.969513 12 H 5.393246 3.890514 3.419747 4.642245 4.303409 13 H 4.667595 3.414660 3.901718 5.387782 2.481132 14 S 2.668902 3.147048 2.821908 1.829553 5.121462 15 O 1.430658 2.399119 2.860964 2.736760 3.892663 16 O 3.191082 3.919326 3.693628 2.607285 5.796617 17 H 3.952293 3.394341 2.149487 1.109195 5.499573 18 H 3.466162 3.106165 2.133318 1.114578 5.184363 19 H 1.109106 2.178447 2.997600 3.193725 3.294554 6 7 8 9 10 6 H 0.000000 7 C 2.669094 0.000000 8 C 4.592166 2.791247 0.000000 9 C 4.835371 2.417230 1.394613 0.000000 10 C 4.050090 1.395167 2.420909 1.399446 0.000000 11 H 5.549609 3.879844 1.088620 2.151276 3.404501 12 H 5.903252 3.404617 2.155621 1.089144 2.160516 13 H 4.734829 2.157423 3.407332 2.161476 1.088324 14 S 3.558162 4.528898 4.090017 5.223666 5.405117 15 O 1.996227 3.580445 4.205430 4.970587 4.722164 16 O 4.081253 5.296082 4.975172 6.112167 6.248178 17 H 4.951881 4.546691 2.645251 4.018196 4.798552 18 H 4.573531 4.322896 2.936907 4.199297 4.763779 19 H 1.805001 3.146480 4.286486 4.844650 4.386250 11 12 13 14 15 11 H 0.000000 12 H 2.475012 0.000000 13 H 4.302316 2.489960 0.000000 14 S 4.420869 6.186627 6.456302 0.000000 15 O 4.885201 6.025799 5.657396 1.687182 0.000000 16 O 5.269924 7.080768 7.287229 1.467008 2.561053 17 H 2.434758 4.708560 5.864915 2.394384 3.508798 18 H 2.994863 4.996445 5.826828 2.422856 3.453399 19 H 5.094286 5.914886 5.238417 2.885797 2.084843 16 17 18 19 16 O 0.000000 17 H 3.292230 0.000000 18 H 2.563623 1.763405 0.000000 19 H 2.865109 4.279896 3.336022 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 -0.459506 1.612088 0.246802 2 6 0 0.750854 0.726074 0.151815 3 6 0 0.607016 -0.670449 0.063764 4 6 0 -0.718185 -1.342944 0.125161 5 1 0 2.137375 2.384408 0.190300 6 1 0 -0.263057 2.652518 -0.082947 7 6 0 2.029486 1.301901 0.127145 8 6 0 1.759369 -1.470228 -0.055618 9 6 0 3.027598 -0.890407 -0.074251 10 6 0 3.165479 0.498998 0.020569 11 1 0 1.662408 -2.552173 -0.126936 12 1 0 3.911810 -1.520335 -0.161401 13 1 0 4.154949 0.952002 0.006920 14 16 0 -2.157001 -0.342861 -0.401055 15 8 0 -1.456785 1.167074 -0.677416 16 8 0 -2.987390 -0.253709 0.805020 17 1 0 -0.726031 -2.260122 -0.498567 18 1 0 -0.902101 -1.700940 1.164536 19 1 0 -0.882598 1.633300 1.271818 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3953219 0.6906055 0.5694916 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2796537632 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 Reactant Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 0.000725 0.000577 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.784548511325E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000356367 0.000146749 -0.000270514 2 6 -0.000516811 -0.000075078 -0.000171126 3 6 0.000016389 -0.000270678 0.000303015 4 6 0.000533683 0.002249289 -0.000542117 5 1 -0.000015159 -0.000006243 -0.000042593 6 1 -0.000078373 -0.000058591 0.000067811 7 6 0.000231044 0.000105208 -0.000008877 8 6 0.000124724 0.000112983 0.000156771 9 6 -0.000186607 0.000120593 -0.000031141 10 6 -0.000013030 -0.000258196 0.000005840 11 1 -0.000008828 -0.000012247 0.000020548 12 1 0.000017249 -0.000021670 0.000028031 13 1 -0.000006390 0.000029062 -0.000031398 14 16 0.001262373 -0.003944459 0.001209761 15 8 -0.001914644 0.002150350 -0.000669986 16 8 -0.000250267 0.000460031 0.000143016 17 1 0.000006415 -0.000163535 -0.000298906 18 1 0.000387083 -0.000479162 -0.000036996 19 1 0.000054780 -0.000084406 0.000168862 ------------------------------------------------------------------- Cartesian Forces: Max 0.003944459 RMS 0.000780991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002646943 RMS 0.000348857 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -4.57D-05 DEPred=-2.38D-05 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 4.6172D+00 4.4909D-01 Trust test= 1.92D+00 RLast= 1.50D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00129 0.00738 0.01653 0.01867 0.01956 Eigenvalues --- 0.02025 0.02096 0.02134 0.02156 0.02205 Eigenvalues --- 0.02300 0.05754 0.06451 0.07247 0.08012 Eigenvalues --- 0.09815 0.11316 0.12144 0.12353 0.13125 Eigenvalues --- 0.15389 0.15956 0.16001 0.16018 0.16244 Eigenvalues --- 0.19235 0.22000 0.22237 0.22950 0.24182 Eigenvalues --- 0.24650 0.31156 0.33656 0.33688 0.33710 Eigenvalues --- 0.33760 0.37193 0.37290 0.37853 0.38906 Eigenvalues --- 0.39430 0.40006 0.41174 0.42429 0.45377 Eigenvalues --- 0.45953 0.46895 0.48491 0.54947 0.60013 Eigenvalues --- 1.32740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.36455495D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.05564 -2.80999 -0.81884 2.71382 -1.14063 Iteration 1 RMS(Cart)= 0.03026006 RMS(Int)= 0.00056371 Iteration 2 RMS(Cart)= 0.00069110 RMS(Int)= 0.00009053 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00009053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84026 -0.00028 -0.00102 0.00051 -0.00043 2.83983 R2 2.09566 0.00003 0.00017 -0.00014 0.00004 2.09569 R3 2.70355 0.00015 -0.00054 -0.00007 -0.00055 2.70301 R4 2.09591 -0.00016 -0.00098 -0.00013 -0.00111 2.09480 R5 2.65822 -0.00024 -0.00023 0.00043 0.00016 2.65838 R6 2.65039 0.00014 -0.00027 -0.00022 -0.00049 2.64990 R7 2.81066 -0.00019 0.00012 0.00025 0.00029 2.81095 R8 2.66030 0.00009 -0.00050 0.00000 -0.00052 2.65978 R9 3.45735 0.00183 -0.00359 0.00036 -0.00332 3.45403 R10 2.09608 -0.00029 -0.00021 0.00001 -0.00019 2.09588 R11 2.10625 -0.00015 0.00035 0.00020 0.00055 2.10679 R12 2.05924 0.00000 0.00016 -0.00018 -0.00002 2.05922 R13 2.63648 -0.00014 -0.00011 0.00001 -0.00009 2.63640 R14 2.63544 -0.00011 0.00004 0.00007 0.00011 2.63555 R15 2.05719 -0.00001 -0.00014 -0.00008 -0.00022 2.05698 R16 2.64457 0.00013 0.00027 0.00012 0.00042 2.64499 R17 2.05818 -0.00001 -0.00001 -0.00001 -0.00002 2.05817 R18 2.05663 -0.00001 -0.00008 0.00008 0.00000 2.05663 R19 3.18831 -0.00265 0.00918 0.00035 0.00956 3.19788 R20 2.77224 -0.00014 -0.00076 -0.00008 -0.00084 2.77140 A1 1.97318 -0.00003 0.00103 -0.00056 0.00050 1.97368 A2 1.91470 0.00001 -0.00362 -0.00023 -0.00385 1.91084 A3 1.95722 0.00017 0.00455 0.00054 0.00507 1.96229 A4 1.79592 -0.00001 0.00255 -0.00007 0.00250 1.79842 A5 1.90121 -0.00006 -0.00611 0.00060 -0.00551 1.89570 A6 1.91459 -0.00011 0.00141 -0.00034 0.00105 1.91564 A7 2.10233 0.00011 -0.00393 -0.00071 -0.00478 2.09755 A8 2.08661 -0.00008 0.00407 0.00065 0.00483 2.09144 A9 2.09407 -0.00003 -0.00022 0.00003 -0.00020 2.09387 A10 2.13816 -0.00015 -0.00447 -0.00117 -0.00594 2.13222 A11 2.07788 0.00009 0.00119 0.00007 0.00133 2.07921 A12 2.06685 0.00006 0.00321 0.00109 0.00451 2.07137 A13 2.02826 -0.00038 -0.00447 -0.00092 -0.00588 2.02238 A14 1.93581 0.00009 0.00035 0.00106 0.00157 1.93738 A15 1.90789 0.00000 -0.00186 -0.00016 -0.00190 1.90599 A16 1.85949 0.00013 0.00202 0.00059 0.00276 1.86225 A17 1.89022 0.00011 0.00299 0.00010 0.00320 1.89342 A18 1.83136 0.00011 0.00173 -0.00064 0.00104 1.83240 A19 2.09104 -0.00002 -0.00013 -0.00013 -0.00025 2.09079 A20 2.10293 -0.00001 -0.00046 -0.00011 -0.00060 2.10234 A21 2.08921 0.00002 0.00059 0.00025 0.00085 2.09006 A22 2.10519 -0.00005 -0.00114 -0.00019 -0.00138 2.10381 A23 2.09126 0.00001 0.00087 -0.00010 0.00080 2.09206 A24 2.08671 0.00004 0.00027 0.00028 0.00058 2.08729 A25 2.09609 -0.00001 0.00031 0.00005 0.00036 2.09645 A26 2.09310 0.00003 0.00031 0.00007 0.00038 2.09348 A27 2.09400 -0.00002 -0.00062 -0.00013 -0.00075 2.09325 A28 2.09014 0.00001 0.00031 0.00013 0.00045 2.09059 A29 2.09635 0.00002 0.00034 0.00001 0.00034 2.09669 A30 2.09668 -0.00003 -0.00065 -0.00013 -0.00079 2.09589 A31 1.78230 -0.00003 0.00013 0.00023 -0.00011 1.78218 A32 1.81513 -0.00022 -0.00076 -0.00033 -0.00104 1.81409 A33 1.89146 0.00028 -0.00110 0.00024 -0.00074 1.89072 A34 2.05089 0.00046 -0.00057 0.00192 0.00121 2.05210 D1 -2.74768 0.00015 -0.01746 -0.00192 -0.01938 -2.76706 D2 0.37402 0.00012 -0.02332 -0.00335 -0.02667 0.34736 D3 -0.75431 0.00013 -0.01599 -0.00248 -0.01842 -0.77273 D4 2.36740 0.00009 -0.02185 -0.00391 -0.02571 2.34169 D5 1.37774 0.00011 -0.01367 -0.00271 -0.01637 1.36137 D6 -1.78374 0.00008 -0.01952 -0.00414 -0.02366 -1.80740 D7 1.15311 0.00021 0.00241 -0.00231 0.00004 1.15315 D8 -3.02554 0.00018 0.00328 -0.00311 0.00015 -3.02540 D9 -1.00415 0.00006 -0.00182 -0.00261 -0.00445 -1.00859 D10 -0.05254 -0.00002 -0.01193 -0.00231 -0.01418 -0.06672 D11 3.11578 -0.00004 -0.00840 -0.00214 -0.01052 3.10526 D12 3.10902 0.00001 -0.00611 -0.00087 -0.00694 3.10209 D13 -0.00584 -0.00001 -0.00257 -0.00071 -0.00328 -0.00912 D14 0.01423 0.00005 0.00641 0.00255 0.00896 0.02319 D15 -3.12594 0.00002 0.00752 0.00094 0.00846 -3.11748 D16 3.13603 0.00002 0.00052 0.00112 0.00163 3.13766 D17 -0.00414 -0.00001 0.00163 -0.00049 0.00113 -0.00301 D18 0.44898 0.00006 0.04690 0.01124 0.05812 0.50709 D19 2.57582 0.00002 0.04652 0.01219 0.05866 2.63448 D20 -1.69632 0.00019 0.04774 0.01192 0.05969 -1.63662 D21 -2.71919 0.00008 0.04337 0.01106 0.05443 -2.66476 D22 -0.59235 0.00004 0.04299 0.01201 0.05498 -0.53737 D23 1.41870 0.00022 0.04421 0.01174 0.05600 1.47471 D24 0.01021 0.00002 0.00140 0.00125 0.00264 0.01285 D25 -3.13917 0.00002 0.00183 0.00015 0.00198 -3.13720 D26 -3.10575 0.00000 0.00488 0.00144 0.00633 -3.09942 D27 0.02805 0.00001 0.00531 0.00034 0.00566 0.03372 D28 -0.08649 -0.00012 -0.04903 -0.01361 -0.06261 -0.14910 D29 -2.05334 -0.00033 -0.04762 -0.01385 -0.06141 -2.11475 D30 -2.25318 -0.00007 -0.04800 -0.01483 -0.06278 -2.31597 D31 2.06315 -0.00028 -0.04659 -0.01506 -0.06159 2.00157 D32 2.06801 -0.00030 -0.05231 -0.01441 -0.06678 2.00122 D33 0.10116 -0.00052 -0.05091 -0.01465 -0.06559 0.03557 D34 0.00984 0.00002 0.00053 0.00117 0.00169 0.01153 D35 -3.13634 0.00002 -0.00004 0.00149 0.00146 -3.13488 D36 -3.13033 -0.00001 0.00164 -0.00044 0.00119 -3.12913 D37 0.00668 0.00000 0.00107 -0.00011 0.00096 0.00764 D38 -0.00459 0.00000 0.00075 -0.00058 0.00016 -0.00443 D39 3.13557 0.00001 0.00096 -0.00103 -0.00007 3.13550 D40 -3.13842 -0.00001 0.00031 0.00051 0.00082 -3.13759 D41 0.00175 0.00000 0.00053 0.00006 0.00059 0.00234 D42 -0.00548 -0.00001 -0.00171 -0.00063 -0.00234 -0.00782 D43 3.14070 -0.00002 -0.00115 -0.00096 -0.00211 3.13859 D44 3.13754 -0.00002 -0.00193 -0.00018 -0.00211 3.13544 D45 0.00054 -0.00002 -0.00137 -0.00051 -0.00188 -0.00134 D46 -0.70415 0.00001 0.02777 0.00964 0.03751 -0.66664 D47 1.20509 -0.00016 0.02662 0.00946 0.03606 1.24115 Item Value Threshold Converged? Maximum Force 0.002647 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.146031 0.001800 NO RMS Displacement 0.030332 0.001200 NO Predicted change in Energy=-7.159076D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.843209 -2.227365 -0.646315 2 6 0 -7.078294 -0.937358 -0.550837 3 6 0 -7.763718 0.290771 -0.521640 4 6 0 -9.241691 0.376457 -0.666150 5 1 0 -5.151554 -1.914344 -0.477009 6 1 0 -7.264553 -3.103434 -0.289209 7 6 0 -5.679318 -0.961180 -0.457797 8 6 0 -7.027877 1.483062 -0.387382 9 6 0 -5.636324 1.450970 -0.299831 10 6 0 -4.958140 0.227226 -0.339652 11 1 0 -7.546327 2.439756 -0.359297 12 1 0 -5.076142 2.379846 -0.201856 13 1 0 -3.872064 0.202986 -0.274103 14 16 0 -10.186271 -1.072298 -0.074788 15 8 0 -8.957057 -2.189020 0.250251 16 8 0 -10.918670 -1.525101 -1.261956 17 1 0 -9.643130 1.259655 -0.128662 18 1 0 -9.495922 0.550838 -1.737545 19 1 0 -8.197981 -2.433522 -1.676097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502774 0.000000 3 C 2.522474 1.406756 0.000000 4 C 2.955678 2.533712 1.487491 0.000000 5 H 2.715079 2.161545 3.418761 4.691776 0.000000 6 H 1.108993 2.189755 3.438578 4.020050 2.431865 7 C 2.514198 1.402269 2.432320 3.810930 1.089691 8 C 3.807766 2.426456 1.407495 2.490634 3.882137 9 C 4.303550 2.801141 2.433324 3.779873 3.404664 10 C 3.800353 2.428149 2.812192 4.298567 2.154670 11 H 4.685353 3.414768 2.166044 2.688051 4.970611 12 H 5.392643 3.890275 3.419000 4.645528 4.303657 13 H 4.670669 3.414217 3.900507 5.386714 2.482208 14 S 2.674091 3.147119 2.815386 1.827795 5.120469 15 O 1.430369 2.395444 2.858188 2.739066 3.884096 16 O 3.214132 3.949636 3.714725 2.604451 5.833290 17 H 3.958155 3.403452 2.150664 1.109092 5.510887 18 H 3.411840 3.077001 2.132274 1.114867 5.151661 19 H 1.108519 2.181380 2.990507 3.163116 3.314826 6 7 8 9 10 6 H 0.000000 7 C 2.670327 0.000000 8 C 4.593647 2.792470 0.000000 9 C 4.836718 2.417699 1.394674 0.000000 10 C 4.051590 1.395122 2.421407 1.399667 0.000000 11 H 5.550789 3.880952 1.088504 2.151591 3.405052 12 H 5.904501 3.404671 2.155901 1.089134 2.160251 13 H 4.737259 2.157590 3.407431 2.161190 1.088323 14 S 3.564818 4.524563 4.074682 5.207643 5.393725 15 O 1.997933 3.571064 4.196724 4.957760 4.709306 16 O 4.097553 5.330618 4.995216 6.138881 6.280861 17 H 4.971916 4.555463 2.637498 4.015021 4.802037 18 H 4.519999 4.300049 2.963651 4.215893 4.759233 19 H 1.800980 3.161599 4.285972 4.852368 4.400254 11 12 13 14 15 11 H 0.000000 12 H 2.475921 0.000000 13 H 4.302395 2.488723 0.000000 14 S 4.402814 6.168214 6.444788 0.000000 15 O 4.877220 6.011692 5.643917 1.692243 0.000000 16 O 5.282762 7.106866 7.322349 1.466563 2.564271 17 H 2.417109 4.702932 5.868808 2.394976 3.536613 18 H 3.044421 5.023750 5.821551 2.424028 3.427613 19 H 5.089936 5.923493 5.256455 2.893167 2.084896 16 17 18 19 16 O 0.000000 17 H 3.265918 0.000000 18 H 2.561233 1.764255 0.000000 19 H 2.898084 4.257061 3.254970 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 -0.454682 1.611723 0.268969 2 6 0 0.756014 0.727228 0.167893 3 6 0 0.606705 -0.668979 0.082603 4 6 0 -0.722772 -1.330167 0.171763 5 1 0 2.147936 2.380834 0.188330 6 1 0 -0.256956 2.656941 -0.044538 7 6 0 2.035842 1.298733 0.125731 8 6 0 1.753305 -1.473473 -0.055749 9 6 0 3.022943 -0.897465 -0.092481 10 6 0 3.167063 0.491481 0.003050 11 1 0 1.651365 -2.554851 -0.126968 12 1 0 3.904030 -1.529580 -0.194121 13 1 0 4.158239 0.940196 -0.022860 14 16 0 -2.145098 -0.343906 -0.415699 15 8 0 -1.443787 1.175425 -0.667658 16 8 0 -3.023340 -0.257973 0.755672 17 1 0 -0.734126 -2.279077 -0.402280 18 1 0 -0.913028 -1.630166 1.228519 19 1 0 -0.885387 1.624100 1.290319 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4027527 0.6899784 0.5688215 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2338506920 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 Reactant Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000260 0.000934 0.001010 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.785322881379E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408959 -0.000219627 -0.000360285 2 6 -0.000477914 0.000019281 -0.000092141 3 6 -0.000273825 -0.000058940 0.000237418 4 6 0.001498761 0.002751650 -0.000863488 5 1 0.000027340 0.000009137 -0.000002209 6 1 -0.000113057 -0.000009123 0.000350260 7 6 0.000168504 -0.000107382 -0.000097533 8 6 0.000117425 -0.000021614 0.000076351 9 6 -0.000053378 -0.000002709 -0.000028253 10 6 -0.000027462 -0.000018207 0.000011096 11 1 -0.000024248 -0.000000882 0.000022852 12 1 -0.000019847 0.000013422 0.000022304 13 1 0.000005709 -0.000021611 -0.000003080 14 16 0.002125293 -0.005545582 0.001931589 15 8 -0.003091571 0.003115249 -0.000915530 16 8 -0.000285809 0.000406097 0.000025563 17 1 -0.000165961 -0.000216250 -0.000431293 18 1 0.000187031 -0.000350990 0.000130087 19 1 -0.000005950 0.000258080 -0.000013708 ------------------------------------------------------------------- Cartesian Forces: Max 0.005545582 RMS 0.001118787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004228489 RMS 0.000519597 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 DE= -7.74D-05 DEPred=-7.16D-07 R= 1.08D+02 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 4.6172D+00 6.7300D-01 Trust test= 1.08D+02 RLast= 2.24D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00056 0.00705 0.01389 0.01861 0.01951 Eigenvalues --- 0.02024 0.02087 0.02134 0.02156 0.02200 Eigenvalues --- 0.02300 0.05625 0.06533 0.07288 0.08158 Eigenvalues --- 0.08528 0.11528 0.12105 0.12287 0.13119 Eigenvalues --- 0.15302 0.15896 0.16001 0.16018 0.16135 Eigenvalues --- 0.19280 0.22000 0.22243 0.22939 0.24163 Eigenvalues --- 0.24695 0.30750 0.33656 0.33688 0.33709 Eigenvalues --- 0.33755 0.37090 0.37284 0.37766 0.38891 Eigenvalues --- 0.39443 0.39963 0.40896 0.42289 0.45071 Eigenvalues --- 0.45965 0.46778 0.48487 0.54817 0.59862 Eigenvalues --- 1.46578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.76975650D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.87534 -3.74226 -0.39633 2.20596 -0.94269 Iteration 1 RMS(Cart)= 0.07467130 RMS(Int)= 0.00355757 Iteration 2 RMS(Cart)= 0.00431540 RMS(Int)= 0.00078967 Iteration 3 RMS(Cart)= 0.00000836 RMS(Int)= 0.00078964 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83983 -0.00022 -0.00137 0.00024 -0.00056 2.83927 R2 2.09569 0.00006 0.00135 -0.00080 0.00055 2.09624 R3 2.70301 0.00018 -0.00073 0.00017 0.00002 2.70303 R4 2.09480 -0.00003 -0.00183 -0.00054 -0.00237 2.09243 R5 2.65838 -0.00022 -0.00004 0.00032 -0.00011 2.65828 R6 2.64990 0.00015 -0.00006 -0.00076 -0.00094 2.64896 R7 2.81095 -0.00045 -0.00017 -0.00030 -0.00108 2.80987 R8 2.65978 -0.00001 -0.00072 -0.00089 -0.00181 2.65797 R9 3.45403 0.00261 -0.00476 0.00055 -0.00483 3.44921 R10 2.09588 -0.00032 -0.00154 -0.00001 -0.00155 2.09433 R11 2.10679 -0.00022 0.00026 0.00051 0.00076 2.10756 R12 2.05922 0.00001 -0.00010 -0.00005 -0.00015 2.05907 R13 2.63640 -0.00002 -0.00040 0.00044 0.00024 2.63664 R14 2.63555 -0.00005 -0.00006 0.00039 0.00045 2.63600 R15 2.05698 0.00001 -0.00024 -0.00018 -0.00042 2.05655 R16 2.64499 0.00005 0.00111 -0.00033 0.00111 2.64610 R17 2.05817 0.00000 0.00001 -0.00003 -0.00001 2.05815 R18 2.05663 0.00001 0.00001 0.00005 0.00006 2.05670 R19 3.19788 -0.00423 0.01357 -0.00045 0.01337 3.21125 R20 2.77140 0.00000 -0.00177 -0.00014 -0.00191 2.76949 A1 1.97368 -0.00005 0.00159 0.00004 0.00204 1.97572 A2 1.91084 0.00015 -0.00570 -0.00350 -0.00969 1.90115 A3 1.96229 -0.00010 0.00721 0.00110 0.00811 1.97040 A4 1.79842 -0.00017 0.00087 0.00047 0.00168 1.80010 A5 1.89570 0.00022 -0.00679 0.00115 -0.00568 1.89002 A6 1.91564 -0.00005 0.00234 0.00071 0.00304 1.91868 A7 2.09755 0.00007 -0.00751 -0.00325 -0.01223 2.08532 A8 2.09144 -0.00010 0.00758 0.00280 0.01171 2.10316 A9 2.09387 0.00003 -0.00039 0.00042 0.00007 2.09394 A10 2.13222 -0.00031 -0.01238 -0.00303 -0.01795 2.11427 A11 2.07921 0.00005 0.00262 0.00024 0.00341 2.08262 A12 2.07137 0.00025 0.00951 0.00280 0.01427 2.08564 A13 2.02238 -0.00052 -0.01368 -0.00273 -0.02028 2.00210 A14 1.93738 0.00024 0.00631 0.00143 0.00903 1.94641 A15 1.90599 0.00020 -0.00350 0.00054 -0.00205 1.90394 A16 1.86225 0.00013 0.00507 0.00178 0.00831 1.87055 A17 1.89342 0.00003 0.00513 0.00107 0.00704 1.90046 A18 1.83240 -0.00005 0.00236 -0.00207 -0.00012 1.83228 A19 2.09079 0.00006 -0.00012 0.00030 0.00035 2.09114 A20 2.10234 -0.00007 -0.00137 -0.00059 -0.00229 2.10005 A21 2.09006 0.00001 0.00149 0.00029 0.00194 2.09199 A22 2.10381 -0.00002 -0.00264 -0.00049 -0.00362 2.10019 A23 2.09206 -0.00001 0.00126 0.00021 0.00172 2.09378 A24 2.08729 0.00003 0.00137 0.00028 0.00190 2.08919 A25 2.09645 0.00001 0.00069 0.00026 0.00099 2.09744 A26 2.09348 -0.00003 0.00041 -0.00008 0.00032 2.09380 A27 2.09325 0.00002 -0.00111 -0.00018 -0.00131 2.09194 A28 2.09059 0.00000 0.00101 0.00016 0.00129 2.09188 A29 2.09669 -0.00002 0.00029 -0.00003 0.00020 2.09689 A30 2.09589 0.00002 -0.00130 -0.00013 -0.00149 2.09439 A31 1.78218 0.00014 0.00041 -0.00102 -0.00473 1.77745 A32 1.81409 -0.00031 -0.00377 -0.00071 -0.00396 1.81013 A33 1.89072 0.00020 0.00165 0.00070 0.00329 1.89400 A34 2.05210 0.00053 0.00749 0.00093 0.00674 2.05884 D1 -2.76706 0.00024 -0.02537 -0.01176 -0.03700 -2.80406 D2 0.34736 0.00022 -0.03900 -0.01303 -0.05197 0.29539 D3 -0.77273 0.00010 -0.02696 -0.01336 -0.03982 -0.81255 D4 2.34169 0.00007 -0.04059 -0.01463 -0.05479 2.28689 D5 1.36137 0.00007 -0.02316 -0.01419 -0.03738 1.32399 D6 -1.80740 0.00004 -0.03679 -0.01546 -0.05235 -1.85975 D7 1.15315 0.00023 -0.01095 0.00402 -0.00771 1.14543 D8 -3.02540 0.00015 -0.01138 0.00265 -0.00905 -3.03444 D9 -1.00859 0.00029 -0.01772 0.00451 -0.01340 -1.02199 D10 -0.06672 0.00003 -0.03296 -0.00081 -0.03341 -0.10013 D11 3.10526 -0.00003 -0.02301 -0.00151 -0.02451 3.08075 D12 3.10209 0.00005 -0.01945 0.00043 -0.01870 3.08338 D13 -0.00912 0.00000 -0.00951 -0.00028 -0.00980 -0.01892 D14 0.02319 0.00002 0.01934 -0.00006 0.01940 0.04259 D15 -3.11748 0.00002 0.01864 0.00187 0.02064 -3.09684 D16 3.13766 -0.00001 0.00561 -0.00139 0.00416 -3.14136 D17 -0.00301 0.00000 0.00491 0.00054 0.00541 0.00240 D18 0.50709 -0.00003 0.11825 0.02347 0.14118 0.64828 D19 2.63448 -0.00006 0.11989 0.02497 0.14424 2.77872 D20 -1.63662 0.00014 0.12427 0.02360 0.14802 -1.48861 D21 -2.66476 0.00002 0.10824 0.02413 0.13209 -2.53267 D22 -0.53737 -0.00001 0.10988 0.02563 0.13514 -0.40223 D23 1.47471 0.00019 0.11426 0.02426 0.13892 1.61363 D24 0.01285 0.00001 0.00663 -0.00024 0.00643 0.01928 D25 -3.13720 0.00003 0.00529 0.00107 0.00639 -3.13081 D26 -3.09942 -0.00004 0.01657 -0.00081 0.01574 -3.08368 D27 0.03372 -0.00002 0.01524 0.00050 0.01570 0.04942 D28 -0.14910 -0.00016 -0.12867 -0.02782 -0.15622 -0.30531 D29 -2.11475 -0.00032 -0.12933 -0.02797 -0.15678 -2.27153 D30 -2.31597 -0.00022 -0.13148 -0.02922 -0.16046 -2.47643 D31 2.00157 -0.00038 -0.13215 -0.02937 -0.16102 1.84054 D32 2.00122 -0.00024 -0.13907 -0.02821 -0.16777 1.83345 D33 0.03557 -0.00040 -0.13974 -0.02836 -0.16833 -0.13276 D34 0.01153 0.00000 0.00270 -0.00029 0.00243 0.01397 D35 -3.13488 0.00000 0.00210 -0.00082 0.00129 -3.13359 D36 -3.12913 0.00001 0.00200 0.00163 0.00368 -3.12545 D37 0.00764 0.00000 0.00140 0.00111 0.00254 0.01018 D38 -0.00443 0.00000 0.00092 0.00049 0.00138 -0.00305 D39 3.13550 0.00001 0.00069 0.00062 0.00130 3.13680 D40 -3.13759 -0.00003 0.00225 -0.00082 0.00142 -3.13617 D41 0.00234 -0.00001 0.00202 -0.00069 0.00134 0.00368 D42 -0.00782 0.00000 -0.00561 -0.00022 -0.00584 -0.01366 D43 3.13859 0.00001 -0.00502 0.00030 -0.00471 3.13389 D44 3.13544 -0.00002 -0.00539 -0.00036 -0.00576 3.12968 D45 -0.00134 -0.00001 -0.00479 0.00016 -0.00462 -0.00596 D46 -0.66664 0.00011 0.08240 0.01546 0.09852 -0.56812 D47 1.24115 -0.00010 0.07899 0.01448 0.09324 1.33439 Item Value Threshold Converged? Maximum Force 0.004228 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.372637 0.001800 NO RMS Displacement 0.075218 0.001200 NO Predicted change in Energy=-3.081556D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.845410 -2.214777 -0.684725 2 6 0 -7.067301 -0.933923 -0.577964 3 6 0 -7.755028 0.292531 -0.537433 4 6 0 -9.228789 0.354225 -0.724912 5 1 0 -5.139968 -1.908756 -0.500054 6 1 0 -7.264279 -3.106474 -0.372190 7 6 0 -5.670037 -0.957304 -0.468114 8 6 0 -7.028541 1.484262 -0.363238 9 6 0 -5.638200 1.452306 -0.255041 10 6 0 -4.955422 0.231296 -0.315546 11 1 0 -7.550961 2.437985 -0.320274 12 1 0 -5.081247 2.379145 -0.124769 13 1 0 -3.870032 0.210332 -0.238024 14 16 0 -10.151576 -1.032825 0.020784 15 8 0 -8.922814 -2.182910 0.255582 16 8 0 -11.020773 -1.495342 -1.064765 17 1 0 -9.652647 1.290192 -0.309491 18 1 0 -9.456285 0.394082 -1.816006 19 1 0 -8.238934 -2.396101 -1.703694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502478 0.000000 3 C 2.513257 1.406699 0.000000 4 C 2.918068 2.520505 1.486918 0.000000 5 H 2.728949 2.161245 3.418421 4.678685 0.000000 6 H 1.109285 2.191146 3.438223 3.995015 2.442043 7 C 2.521984 1.401770 2.431889 3.801417 1.089611 8 C 3.801779 2.428009 1.406538 2.499776 3.885614 9 C 4.301616 2.800124 2.430182 3.784031 3.406611 10 C 3.804155 2.426238 2.809053 4.294689 2.155904 11 H 4.676293 3.416152 2.166050 2.705715 4.973868 12 H 5.390572 3.889244 3.416629 4.654308 4.304693 13 H 4.678068 3.412829 3.897383 5.382753 2.484337 14 S 2.685732 3.143411 2.794927 1.825241 5.114170 15 O 1.430382 2.386985 2.849633 2.737159 3.867308 16 O 3.277950 4.022700 3.760274 2.597615 5.922303 17 H 3.961277 3.420932 2.155978 1.108271 5.534785 18 H 3.268159 3.000599 2.130572 1.115271 5.066101 19 H 1.107266 2.185854 2.970365 3.082550 3.360036 6 7 8 9 10 6 H 0.000000 7 C 2.677637 0.000000 8 C 4.596794 2.796030 0.000000 9 C 4.841522 2.419222 1.394911 0.000000 10 C 4.058909 1.395250 2.422813 1.400254 0.000000 11 H 5.552108 3.884292 1.088281 2.152783 3.406805 12 H 5.909219 3.405357 2.156302 1.089128 2.159973 13 H 4.747643 2.157853 3.408043 2.160834 1.088356 14 S 3.576441 4.508760 4.029459 5.159701 5.358277 15 O 1.999452 3.550550 4.173651 4.925873 4.679186 16 O 4.145679 5.410717 5.030715 6.190022 6.350677 17 H 5.003888 4.575760 2.631821 4.018088 4.815103 18 H 4.375315 4.240133 3.031991 4.258430 4.747172 19 H 1.796520 3.193121 4.280081 4.865454 4.428501 11 12 13 14 15 11 H 0.000000 12 H 2.478139 0.000000 13 H 4.303306 2.486688 0.000000 14 S 4.350406 6.113179 6.408604 0.000000 15 O 4.854509 5.976174 5.612652 1.699318 0.000000 16 O 5.297633 7.153546 7.397697 1.465552 2.572450 17 H 2.394708 4.702939 5.883012 2.398837 3.593661 18 H 3.169387 5.093301 5.807754 2.427610 3.349173 19 H 5.074992 5.938600 5.294240 2.913854 2.086122 16 17 18 19 16 O 0.000000 17 H 3.193964 0.000000 18 H 2.565523 1.763848 0.000000 19 H 2.993030 4.187020 3.046257 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 -0.441662 1.612923 0.321205 2 6 0 0.768875 0.730656 0.204397 3 6 0 0.604082 -0.664283 0.128309 4 6 0 -0.735225 -1.290150 0.287903 5 1 0 2.176124 2.370785 0.179762 6 1 0 -0.243687 2.666507 0.036107 7 6 0 2.051476 1.289961 0.120300 8 6 0 1.733426 -1.482374 -0.055163 9 6 0 3.006331 -0.917841 -0.137571 10 6 0 3.168450 0.469689 -0.041707 11 1 0 1.616816 -2.562097 -0.125550 12 1 0 3.877162 -1.557301 -0.275205 13 1 0 4.163622 0.906552 -0.099174 14 16 0 -2.112002 -0.344457 -0.448069 15 8 0 -1.415630 1.193835 -0.638870 16 8 0 -3.102340 -0.276607 0.630110 17 1 0 -0.764075 -2.306666 -0.152696 18 1 0 -0.940413 -1.440639 1.373758 19 1 0 -0.884273 1.604867 1.336128 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4172775 0.6896677 0.5685500 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2134799634 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 Reactant Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000961 0.001994 0.002669 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.786714690076E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000591753 -0.000837873 -0.000146021 2 6 0.000231645 -0.000289545 0.000025841 3 6 -0.000799186 0.000717308 -0.000176966 4 6 0.002901640 0.003665800 -0.001585707 5 1 0.000070382 0.000047205 0.000032511 6 1 -0.000097584 0.000180213 0.000542023 7 6 -0.000115873 -0.000373508 -0.000043892 8 6 0.000079470 -0.000196985 -0.000003429 9 6 0.000247668 -0.000321349 0.000005785 10 6 -0.000133888 0.000454097 0.000019935 11 1 -0.000029652 0.000015862 -0.000023584 12 1 -0.000058822 0.000059548 -0.000020172 13 1 0.000012644 -0.000086731 0.000023166 14 16 0.002996083 -0.007606261 0.002854636 15 8 -0.004804091 0.004103073 -0.001124615 16 8 -0.000388794 0.000073798 -0.000106027 17 1 -0.000303655 -0.000267972 -0.000490895 18 1 -0.000269796 -0.000005431 0.000417897 19 1 -0.000129943 0.000668751 -0.000200487 ------------------------------------------------------------------- Cartesian Forces: Max 0.007606261 RMS 0.001596066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006057637 RMS 0.000769975 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 DE= -1.39D-04 DEPred=-3.08D-05 R= 4.52D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-01 DXNew= 4.6172D+00 1.6758D+00 Trust test= 4.52D+00 RLast= 5.59D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00061 0.00694 0.01377 0.01868 0.01957 Eigenvalues --- 0.02023 0.02098 0.02134 0.02157 0.02200 Eigenvalues --- 0.02301 0.05659 0.06396 0.07403 0.08029 Eigenvalues --- 0.08528 0.11391 0.12061 0.12185 0.13083 Eigenvalues --- 0.14994 0.15875 0.16001 0.16016 0.16061 Eigenvalues --- 0.19101 0.21999 0.22298 0.22956 0.24009 Eigenvalues --- 0.24645 0.30440 0.33656 0.33688 0.33708 Eigenvalues --- 0.33753 0.37054 0.37285 0.37773 0.38902 Eigenvalues --- 0.39381 0.39935 0.40768 0.42240 0.44709 Eigenvalues --- 0.46051 0.46766 0.48488 0.54847 0.59779 Eigenvalues --- 0.92131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.65135853D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.69798 -1.49094 -2.41642 4.27938 -1.07001 Iteration 1 RMS(Cart)= 0.02005876 RMS(Int)= 0.00148469 Iteration 2 RMS(Cart)= 0.00034665 RMS(Int)= 0.00146019 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00146019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83927 0.00002 -0.00047 0.00078 -0.00068 2.83859 R2 2.09624 -0.00004 0.00144 -0.00096 0.00048 2.09672 R3 2.70303 0.00034 0.00246 -0.00064 0.00079 2.70382 R4 2.09243 0.00012 0.00101 -0.00078 0.00023 2.09266 R5 2.65828 0.00038 -0.00147 0.00213 0.00150 2.65978 R6 2.64896 -0.00006 0.00124 -0.00025 0.00121 2.65017 R7 2.80987 -0.00059 -0.00196 0.00000 -0.00076 2.80911 R8 2.65797 -0.00015 0.00077 -0.00028 0.00087 2.65884 R9 3.44921 0.00416 0.00982 0.00303 0.01385 3.46305 R10 2.09433 -0.00029 -0.00250 -0.00016 -0.00265 2.09168 R11 2.10756 -0.00035 -0.00181 -0.00007 -0.00188 2.10568 R12 2.05907 -0.00001 -0.00021 -0.00001 -0.00021 2.05885 R13 2.63664 0.00015 -0.00034 0.00002 -0.00071 2.63593 R14 2.63600 0.00009 -0.00070 0.00024 -0.00069 2.63531 R15 2.05655 0.00003 0.00038 -0.00016 0.00021 2.05677 R16 2.64610 -0.00021 0.00033 -0.00046 -0.00073 2.64537 R17 2.05815 0.00002 0.00006 -0.00006 0.00000 2.05815 R18 2.05670 0.00002 0.00005 -0.00004 0.00001 2.05671 R19 3.21125 -0.00606 -0.02432 0.00023 -0.02468 3.18656 R20 2.76949 0.00029 0.00061 -0.00100 -0.00039 2.76910 A1 1.97572 -0.00013 0.00002 -0.00143 -0.00218 1.97354 A2 1.90115 0.00040 0.00450 0.00237 0.00774 1.90890 A3 1.97040 -0.00047 -0.00799 0.00203 -0.00565 1.96474 A4 1.80010 -0.00028 -0.00898 0.00110 -0.00865 1.79145 A5 1.89002 0.00054 0.01309 -0.00203 0.01111 1.90113 A6 1.91868 -0.00005 -0.00053 -0.00222 -0.00265 1.91603 A7 2.08532 -0.00004 0.00630 -0.00039 0.00882 2.09414 A8 2.10316 -0.00003 -0.00679 0.00081 -0.00851 2.09464 A9 2.09394 0.00007 0.00049 -0.00049 -0.00011 2.09383 A10 2.11427 -0.00043 0.00213 -0.00104 0.00595 2.12022 A11 2.08262 -0.00009 -0.00088 0.00010 -0.00188 2.08073 A12 2.08564 0.00053 -0.00131 0.00110 -0.00396 2.08168 A13 2.00210 -0.00077 -0.00282 -0.00275 0.00168 2.00378 A14 1.94641 0.00038 0.00584 0.00042 0.00388 1.95030 A15 1.90394 0.00062 0.00258 0.00097 0.00166 1.90560 A16 1.87055 0.00029 -0.00054 0.00278 -0.00027 1.87029 A17 1.90046 -0.00020 -0.00509 -0.00070 -0.00758 1.89288 A18 1.83228 -0.00031 -0.00007 -0.00057 0.00017 1.83245 A19 2.09114 0.00015 0.00068 -0.00010 0.00028 2.09142 A20 2.10005 -0.00012 -0.00012 0.00009 0.00057 2.10062 A21 2.09199 -0.00003 -0.00056 0.00001 -0.00085 2.09115 A22 2.10019 0.00001 0.00096 -0.00027 0.00161 2.10180 A23 2.09378 -0.00003 -0.00128 0.00002 -0.00172 2.09206 A24 2.08919 0.00002 0.00031 0.00026 0.00011 2.08930 A25 2.09744 0.00007 -0.00039 0.00029 -0.00018 2.09727 A26 2.09380 -0.00012 -0.00061 0.00033 -0.00025 2.09355 A27 2.09194 0.00005 0.00100 -0.00062 0.00043 2.09237 A28 2.09188 0.00007 -0.00012 0.00029 -0.00007 2.09181 A29 2.09689 -0.00012 -0.00071 0.00022 -0.00036 2.09653 A30 2.09439 0.00005 0.00083 -0.00051 0.00044 2.09483 A31 1.77745 0.00038 -0.00408 0.00102 0.00412 1.78157 A32 1.81013 -0.00018 -0.00254 0.00150 -0.00198 1.80815 A33 1.89400 -0.00005 0.01041 0.00101 0.00978 1.90378 A34 2.05884 0.00075 0.00934 0.00532 0.01788 2.07672 D1 -2.80406 0.00026 0.04357 -0.00500 0.03831 -2.76575 D2 0.29539 0.00021 0.05114 -0.00677 0.04418 0.33957 D3 -0.81255 0.00010 0.03533 -0.00298 0.03127 -0.78128 D4 2.28689 0.00004 0.04290 -0.00476 0.03714 2.32403 D5 1.32399 0.00000 0.03233 -0.00275 0.02959 1.35358 D6 -1.85975 -0.00005 0.03990 -0.00453 0.03546 -1.82429 D7 1.14543 0.00014 -0.01762 -0.01314 -0.02944 1.11600 D8 -3.03444 0.00004 -0.02040 -0.01308 -0.03297 -3.06742 D9 -1.02199 0.00050 -0.01021 -0.01581 -0.02578 -1.04777 D10 -0.10013 0.00013 0.00196 0.00335 0.00441 -0.09572 D11 3.08075 -0.00005 0.00290 -0.00143 0.00116 3.08192 D12 3.08338 0.00018 -0.00570 0.00509 -0.00125 3.08213 D13 -0.01892 0.00000 -0.00476 0.00031 -0.00450 -0.02342 D14 0.04259 0.00002 -0.00229 -0.00010 -0.00266 0.03993 D15 -3.09684 0.00003 -0.00391 0.00227 -0.00190 -3.09874 D16 -3.14136 -0.00003 0.00517 -0.00189 0.00343 -3.13793 D17 0.00240 -0.00002 0.00355 0.00049 0.00418 0.00658 D18 0.64828 -0.00041 -0.04378 0.00982 -0.03312 0.61515 D19 2.77872 -0.00029 -0.04198 0.01179 -0.02912 2.74960 D20 -1.48861 -0.00008 -0.03723 0.01192 -0.02568 -1.51428 D21 -2.53267 -0.00024 -0.04477 0.01458 -0.02983 -2.56250 D22 -0.40223 -0.00012 -0.04297 0.01655 -0.02582 -0.42805 D23 1.61363 0.00009 -0.03822 0.01668 -0.02238 1.59125 D24 0.01928 0.00003 0.00259 -0.00043 0.00211 0.02138 D25 -3.13081 0.00003 0.00068 0.00236 0.00299 -3.12782 D26 -3.08368 -0.00013 0.00363 -0.00508 -0.00129 -3.08497 D27 0.04942 -0.00013 0.00172 -0.00229 -0.00041 0.04901 D28 -0.30531 -0.00020 0.04654 -0.02128 0.02479 -0.28052 D29 -2.27153 -0.00023 0.03756 -0.02322 0.01342 -2.25811 D30 -2.47643 -0.00039 0.04137 -0.02207 0.01878 -2.45765 D31 1.84054 -0.00042 0.03239 -0.02401 0.00741 1.84795 D32 1.83345 -0.00008 0.04387 -0.02247 0.02235 1.85580 D33 -0.13276 -0.00011 0.03489 -0.02441 0.01098 -0.12179 D34 0.01397 0.00001 -0.00011 -0.00117 -0.00137 0.01260 D35 -3.13359 -0.00001 -0.00034 -0.00081 -0.00119 -3.13477 D36 -3.12545 0.00002 -0.00174 0.00121 -0.00062 -3.12607 D37 0.01018 0.00000 -0.00197 0.00156 -0.00044 0.00974 D38 -0.00305 -0.00004 0.00083 -0.00024 0.00066 -0.00239 D39 3.13680 -0.00001 -0.00110 0.00201 0.00093 3.13773 D40 -3.13617 -0.00004 0.00274 -0.00303 -0.00021 -3.13638 D41 0.00368 -0.00002 0.00081 -0.00077 0.00006 0.00374 D42 -0.01366 0.00001 -0.00209 0.00104 -0.00106 -0.01472 D43 3.13389 0.00004 -0.00185 0.00068 -0.00124 3.13265 D44 3.12968 -0.00001 -0.00016 -0.00121 -0.00133 3.12835 D45 -0.00596 0.00001 0.00007 -0.00157 -0.00150 -0.00747 D46 -0.56812 0.00030 -0.02051 0.02312 0.00156 -0.56656 D47 1.33439 0.00025 -0.02149 0.02556 0.00449 1.33888 Item Value Threshold Converged? Maximum Force 0.006058 0.000450 NO RMS Force 0.000770 0.000300 NO Maximum Displacement 0.092759 0.001800 NO RMS Displacement 0.020080 0.001200 NO Predicted change in Energy=-1.575911D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.837684 -2.221767 -0.674420 2 6 0 -7.070301 -0.934497 -0.572358 3 6 0 -7.757750 0.293083 -0.533623 4 6 0 -9.231847 0.363239 -0.712098 5 1 0 -5.141602 -1.908888 -0.505416 6 1 0 -7.259961 -3.101477 -0.323104 7 6 0 -5.671698 -0.957640 -0.471732 8 6 0 -7.027752 1.484006 -0.364960 9 6 0 -5.637305 1.451615 -0.263123 10 6 0 -4.955717 0.230464 -0.325237 11 1 0 -7.549751 2.438025 -0.320608 12 1 0 -5.079630 2.378502 -0.136318 13 1 0 -3.869917 0.208582 -0.253882 14 16 0 -10.160521 -1.047281 -0.000544 15 8 0 -8.942214 -2.189185 0.234504 16 8 0 -11.020789 -1.484773 -1.103169 17 1 0 -9.654521 1.287248 -0.273113 18 1 0 -9.466352 0.427315 -1.799533 19 1 0 -8.202930 -2.418624 -1.701140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502118 0.000000 3 C 2.520057 1.407494 0.000000 4 C 2.937238 2.525059 1.486518 0.000000 5 H 2.719433 2.161897 3.419605 4.683522 0.000000 6 H 1.109539 2.189499 3.437318 4.005484 2.437817 7 C 2.516068 1.402410 2.433054 3.804886 1.089499 8 C 3.805853 2.427752 1.406997 2.496930 3.884459 9 C 4.301694 2.800470 2.431389 3.782443 3.405496 10 C 3.800145 2.426864 2.810469 4.295646 2.154958 11 H 4.682067 3.415721 2.165505 2.699527 4.972825 12 H 5.390630 3.889584 3.417477 4.651206 4.303694 13 H 4.671897 3.413285 3.898799 5.383695 2.482767 14 S 2.688698 3.144702 2.802509 1.832569 5.117304 15 O 1.430801 2.393601 2.855632 2.737665 3.882100 16 O 3.295321 4.023794 3.759332 2.601614 5.924695 17 H 3.971792 3.421095 2.157306 1.106867 5.534951 18 H 3.306973 3.016877 2.130696 1.114277 5.082917 19 H 1.107388 2.181658 2.985739 3.126601 3.325855 6 7 8 9 10 6 H 0.000000 7 C 2.672211 0.000000 8 C 4.591550 2.794982 0.000000 9 C 4.833969 2.418514 1.394548 0.000000 10 C 4.051096 1.394876 2.422040 1.399868 0.000000 11 H 5.547077 3.883357 1.088394 2.152617 3.406224 12 H 5.900755 3.404833 2.155825 1.089128 2.159887 13 H 4.738532 2.157300 3.407487 2.160758 1.088362 14 S 3.568895 4.514376 4.044064 5.174255 5.369175 15 O 1.993283 3.565354 4.185315 4.942214 4.696826 16 O 4.167260 5.411964 5.030203 6.189503 6.350773 17 H 4.999733 4.576227 2.635728 4.020590 4.816458 18 H 4.415923 4.252124 3.020160 4.251041 4.749540 19 H 1.804012 3.170655 4.289166 4.860975 4.410801 11 12 13 14 15 11 H 0.000000 12 H 2.477702 0.000000 13 H 4.303027 2.487122 0.000000 14 S 4.366453 6.129427 6.419740 0.000000 15 O 4.863967 5.993399 5.631696 1.686257 0.000000 16 O 5.296116 7.152416 7.397547 1.465347 2.570221 17 H 2.399291 4.705229 5.884346 2.404237 3.584780 18 H 3.146988 5.081018 5.810074 2.427481 3.355309 19 H 5.091125 5.934315 5.269892 2.933389 2.084682 16 17 18 19 16 O 0.000000 17 H 3.199966 0.000000 18 H 2.560718 1.762058 0.000000 19 H 3.028197 4.228459 3.115331 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 -0.434535 1.621454 0.304618 2 6 0 0.769022 0.729473 0.194260 3 6 0 0.605421 -0.666362 0.117336 4 6 0 -0.731155 -1.300471 0.262965 5 1 0 2.177273 2.369771 0.187157 6 1 0 -0.234048 2.664149 -0.017361 7 6 0 2.052951 1.289236 0.123936 8 6 0 1.738327 -1.481979 -0.058543 9 6 0 3.011192 -0.916769 -0.130075 10 6 0 3.171559 0.470279 -0.030028 11 1 0 1.622676 -2.561694 -0.132309 12 1 0 3.883195 -1.555687 -0.262721 13 1 0 4.166746 0.908289 -0.077787 14 16 0 -2.120887 -0.335410 -0.441033 15 8 0 -1.430824 1.191771 -0.628105 16 8 0 -3.096686 -0.289560 0.651191 17 1 0 -0.761724 -2.304209 -0.202577 18 1 0 -0.936554 -1.477627 1.343724 19 1 0 -0.859982 1.636717 1.326905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4153508 0.6881296 0.5668043 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0714159804 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 Reactant Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001101 -0.000565 -0.000190 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.788087990730E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000246828 -0.000021612 -0.000262596 2 6 0.000208479 0.000374857 0.000123653 3 6 -0.000482819 -0.000126919 0.000254289 4 6 0.002039907 0.000937672 -0.001174633 5 1 0.000051170 -0.000032080 0.000034571 6 1 0.000049544 -0.000005198 -0.000189411 7 6 -0.000411982 -0.000157662 0.000118628 8 6 -0.000215601 -0.000229903 0.000008049 9 6 0.000162364 0.000029955 0.000032798 10 6 0.000209191 0.000252234 -0.000028217 11 1 0.000025163 0.000056406 -0.000066992 12 1 -0.000013822 0.000074104 -0.000043398 13 1 0.000042845 -0.000043692 0.000026046 14 16 0.001472918 -0.003405472 0.001706374 15 8 -0.002195053 0.002000687 -0.000134267 16 8 -0.000188567 0.000094784 -0.000264019 17 1 -0.000243245 -0.000075181 -0.000111372 18 1 -0.000161415 0.000096415 0.000011610 19 1 -0.000102246 0.000180604 -0.000041111 ------------------------------------------------------------------- Cartesian Forces: Max 0.003405472 RMS 0.000765036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003022828 RMS 0.000380148 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 DE= -1.37D-04 DEPred=-1.58D-04 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 4.6172D+00 4.1344D-01 Trust test= 8.71D-01 RLast= 1.38D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00046 0.00765 0.01481 0.01861 0.01967 Eigenvalues --- 0.02023 0.02106 0.02148 0.02158 0.02200 Eigenvalues --- 0.02299 0.05130 0.05959 0.07171 0.07466 Eigenvalues --- 0.08448 0.10414 0.12089 0.12253 0.12973 Eigenvalues --- 0.14230 0.15829 0.15975 0.16001 0.16025 Eigenvalues --- 0.18830 0.21993 0.22313 0.22926 0.23430 Eigenvalues --- 0.24566 0.28045 0.33654 0.33688 0.33701 Eigenvalues --- 0.33759 0.35199 0.37281 0.37358 0.38102 Eigenvalues --- 0.39382 0.39604 0.39965 0.41596 0.42397 Eigenvalues --- 0.45622 0.46340 0.46859 0.48513 0.54878 Eigenvalues --- 0.59928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.51604449D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91517 1.70045 -5.46484 4.13369 -0.28446 Iteration 1 RMS(Cart)= 0.01844901 RMS(Int)= 0.00134952 Iteration 2 RMS(Cart)= 0.00028855 RMS(Int)= 0.00132895 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00132895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83859 0.00018 0.00090 0.00007 0.00001 2.83860 R2 2.09672 -0.00003 0.00056 -0.00054 0.00002 2.09674 R3 2.70382 0.00029 0.00182 0.00020 0.00107 2.70489 R4 2.09266 0.00004 0.00025 -0.00056 -0.00031 2.09235 R5 2.65978 -0.00055 -0.00076 0.00066 0.00069 2.66047 R6 2.65017 -0.00011 0.00003 -0.00099 -0.00077 2.64940 R7 2.80911 -0.00078 -0.00269 -0.00033 -0.00185 2.80726 R8 2.65884 -0.00010 -0.00121 0.00005 -0.00082 2.65802 R9 3.46305 0.00171 0.00247 0.00414 0.00754 3.47060 R10 2.09168 -0.00001 -0.00129 -0.00029 -0.00158 2.09010 R11 2.10568 0.00003 -0.00046 -0.00024 -0.00070 2.10498 R12 2.05885 0.00005 -0.00013 0.00003 -0.00011 2.05875 R13 2.63593 0.00032 0.00088 0.00017 0.00070 2.63663 R14 2.63531 0.00016 0.00047 0.00024 0.00051 2.63583 R15 2.05677 0.00003 0.00008 0.00000 0.00008 2.05684 R16 2.64537 0.00003 0.00022 -0.00002 -0.00035 2.64501 R17 2.05815 0.00005 0.00005 0.00007 0.00012 2.05827 R18 2.05671 0.00005 0.00012 0.00000 0.00012 2.05683 R19 3.18656 -0.00302 -0.00995 -0.00035 -0.01088 3.17569 R20 2.76910 0.00028 0.00007 -0.00035 -0.00028 2.76883 A1 1.97354 -0.00016 0.00164 -0.00055 0.00043 1.97396 A2 1.90890 0.00028 -0.00239 0.00033 -0.00136 1.90754 A3 1.96474 -0.00007 -0.00497 0.00207 -0.00263 1.96212 A4 1.79145 -0.00008 -0.00519 0.00317 -0.00269 1.78876 A5 1.90113 0.00005 0.00976 -0.00395 0.00587 1.90700 A6 1.91603 -0.00001 0.00131 -0.00105 0.00039 1.91642 A7 2.09414 -0.00020 -0.00342 -0.00151 -0.00232 2.09182 A8 2.09464 0.00016 0.00235 0.00167 0.00172 2.09637 A9 2.09383 0.00005 0.00088 -0.00019 0.00064 2.09447 A10 2.12022 -0.00026 -0.00779 -0.00105 -0.00431 2.11592 A11 2.08073 0.00011 0.00078 0.00023 0.00000 2.08073 A12 2.08168 0.00015 0.00690 0.00089 0.00433 2.08600 A13 2.00378 -0.00009 -0.01089 -0.00226 -0.00649 1.99729 A14 1.95030 0.00009 0.00809 -0.00032 0.00550 1.95580 A15 1.90560 0.00026 0.00365 0.00159 0.00364 1.90924 A16 1.87029 -0.00015 0.00325 0.00055 0.00152 1.87180 A17 1.89288 0.00001 0.00059 -0.00030 -0.00130 1.89157 A18 1.83245 -0.00013 -0.00450 0.00099 -0.00280 1.82965 A19 2.09142 0.00002 0.00149 -0.00037 0.00085 2.09226 A20 2.10062 0.00003 -0.00156 0.00022 -0.00080 2.09982 A21 2.09115 -0.00005 0.00007 0.00016 -0.00004 2.09110 A22 2.10180 0.00004 -0.00091 -0.00029 -0.00035 2.10145 A23 2.09206 0.00002 0.00006 0.00034 -0.00003 2.09203 A24 2.08930 -0.00006 0.00088 -0.00008 0.00037 2.08966 A25 2.09727 -0.00011 0.00030 -0.00005 0.00020 2.09746 A26 2.09355 0.00000 -0.00090 0.00033 -0.00055 2.09300 A27 2.09237 0.00011 0.00060 -0.00028 0.00035 2.09272 A28 2.09181 -0.00012 0.00043 0.00008 0.00030 2.09211 A29 2.09653 0.00002 -0.00092 0.00024 -0.00058 2.09594 A30 2.09483 0.00010 0.00049 -0.00031 0.00029 2.09512 A31 1.78157 0.00003 -0.00739 -0.00017 -0.00114 1.78043 A32 1.80815 -0.00030 -0.00210 -0.00002 -0.00291 1.80525 A33 1.90378 0.00001 0.00628 0.00034 0.00506 1.90884 A34 2.07672 0.00002 0.00392 0.00142 0.00812 2.08484 D1 -2.76575 -0.00023 0.00485 -0.01102 -0.00641 -2.77216 D2 0.33957 -0.00017 0.00700 -0.01193 -0.00511 0.33446 D3 -0.78128 -0.00025 -0.00209 -0.00723 -0.01031 -0.79159 D4 2.32403 -0.00020 0.00006 -0.00814 -0.00900 2.31503 D5 1.35358 -0.00011 -0.00560 -0.00693 -0.01255 1.34103 D6 -1.82429 -0.00006 -0.00345 -0.00784 -0.01124 -1.83553 D7 1.11600 0.00028 -0.00859 -0.00305 -0.01051 1.10549 D8 -3.06742 0.00018 -0.01068 -0.00183 -0.01208 -3.07950 D9 -1.04777 0.00019 -0.00158 -0.00518 -0.00657 -1.05434 D10 -0.09572 0.00002 -0.00081 0.00322 0.00154 -0.09418 D11 3.08192 0.00009 -0.00013 0.00120 0.00080 3.08272 D12 3.08213 -0.00003 -0.00323 0.00409 0.00021 3.08235 D13 -0.02342 0.00003 -0.00255 0.00208 -0.00052 -0.02394 D14 0.03993 -0.00006 -0.00217 0.00237 0.00000 0.03993 D15 -3.09874 -0.00008 0.00188 -0.00357 -0.00189 -3.10063 D16 -3.13793 -0.00001 -0.00032 0.00143 0.00124 -3.13669 D17 0.00658 -0.00003 0.00373 -0.00451 -0.00065 0.00593 D18 0.61515 0.00015 0.01777 0.00871 0.02721 0.64236 D19 2.74960 -0.00005 0.02026 0.00747 0.02866 2.77827 D20 -1.51428 0.00001 0.02154 0.00946 0.03068 -1.48360 D21 -2.56250 0.00009 0.01687 0.01071 0.02786 -2.53464 D22 -0.42805 -0.00011 0.01936 0.00947 0.02931 -0.39874 D23 1.59125 -0.00006 0.02064 0.01147 0.03133 1.62257 D24 0.02138 -0.00001 -0.00008 0.00141 0.00132 0.02271 D25 -3.12782 -0.00007 0.00251 -0.00343 -0.00094 -3.12876 D26 -3.08497 0.00006 0.00119 -0.00052 0.00078 -3.08419 D27 0.04901 0.00000 0.00378 -0.00536 -0.00148 0.04753 D28 -0.28052 -0.00031 -0.02543 -0.01536 -0.04143 -0.32195 D29 -2.25811 -0.00023 -0.02893 -0.01567 -0.04552 -2.30362 D30 -2.45765 -0.00024 -0.03085 -0.01380 -0.04525 -2.50290 D31 1.84795 -0.00016 -0.03435 -0.01411 -0.04934 1.79861 D32 1.85580 -0.00002 -0.02781 -0.01508 -0.04214 1.81366 D33 -0.12179 0.00006 -0.03131 -0.01538 -0.04623 -0.16801 D34 0.01260 0.00000 -0.00234 0.00342 0.00102 0.01362 D35 -3.13477 0.00001 -0.00334 0.00472 0.00135 -3.13343 D36 -3.12607 -0.00001 0.00170 -0.00252 -0.00088 -3.12695 D37 0.00974 -0.00001 0.00071 -0.00123 -0.00055 0.00919 D38 -0.00239 -0.00001 0.00149 -0.00251 -0.00097 -0.00336 D39 3.13773 -0.00003 0.00238 -0.00414 -0.00175 3.13598 D40 -3.13638 0.00004 -0.00109 0.00232 0.00129 -3.13509 D41 0.00374 0.00002 -0.00020 0.00070 0.00051 0.00425 D42 -0.01472 0.00002 -0.00029 0.00009 -0.00021 -0.01493 D43 3.13265 0.00001 0.00071 -0.00120 -0.00054 3.13211 D44 3.12835 0.00004 -0.00118 0.00172 0.00056 3.12891 D45 -0.00747 0.00004 -0.00018 0.00042 0.00024 -0.00723 D46 -0.56656 0.00020 0.02146 0.01346 0.03391 -0.53265 D47 1.33888 -0.00011 0.01813 0.01348 0.03192 1.37080 Item Value Threshold Converged? Maximum Force 0.003023 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.101581 0.001800 NO RMS Displacement 0.018519 0.001200 NO Predicted change in Energy=-6.920100D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.836487 -2.218919 -0.687491 2 6 0 -7.067219 -0.933497 -0.576612 3 6 0 -7.755520 0.294033 -0.538203 4 6 0 -9.228004 0.357637 -0.724138 5 1 0 -5.138643 -1.907943 -0.503759 6 1 0 -7.260631 -3.102067 -0.341745 7 6 0 -5.669540 -0.957239 -0.469183 8 6 0 -7.027130 1.484384 -0.362332 9 6 0 -5.636854 1.451885 -0.254635 10 6 0 -4.954713 0.231263 -0.316877 11 1 0 -7.549702 2.438185 -0.319056 12 1 0 -5.080257 2.378942 -0.123856 13 1 0 -3.869126 0.209266 -0.241461 14 16 0 -10.149540 -1.043593 0.024382 15 8 0 -8.938315 -2.190968 0.225747 16 8 0 -11.050128 -1.471047 -1.049414 17 1 0 -9.658645 1.289983 -0.313547 18 1 0 -9.462247 0.390560 -1.812640 19 1 0 -8.205542 -2.402919 -1.715055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502124 0.000000 3 C 2.518684 1.407858 0.000000 4 C 2.928533 2.521464 1.485539 0.000000 5 H 2.721915 2.162003 3.420224 4.680202 0.000000 6 H 1.109550 2.189809 3.437587 3.998291 2.440289 7 C 2.516973 1.402003 2.433467 3.802179 1.089442 8 C 3.804634 2.427689 1.406563 2.498861 3.885134 9 C 4.301226 2.799939 2.431003 3.783406 3.405689 10 C 3.800706 2.426275 2.810240 4.294514 2.155217 11 H 4.680450 3.415753 2.165127 2.703603 4.973545 12 H 5.390251 3.889121 3.416952 4.652936 4.304081 13 H 4.672790 3.412628 3.898628 5.382616 2.482548 14 S 2.690422 3.142295 2.799478 1.836561 5.112252 15 O 1.431367 2.392909 2.856196 2.735249 3.879406 16 O 3.319306 4.046735 3.772438 2.601928 5.952669 17 H 3.971459 3.424698 2.159692 1.106031 5.540156 18 H 3.273902 3.002841 2.132235 1.113908 5.068514 19 H 1.107225 2.179686 2.976752 3.106126 3.334382 6 7 8 9 10 6 H 0.000000 7 C 2.673592 0.000000 8 C 4.592438 2.795710 0.000000 9 C 4.835568 2.418880 1.394820 0.000000 10 C 4.053266 1.395247 2.422249 1.399681 0.000000 11 H 5.547835 3.884129 1.088435 2.153120 3.406534 12 H 5.902793 3.405380 2.155788 1.089192 2.159986 13 H 4.741021 2.157331 3.407862 2.160819 1.088425 14 S 3.566113 4.507934 4.036045 5.164261 5.359846 15 O 1.991676 3.562289 4.184098 4.939715 4.693691 16 O 4.185846 5.436120 5.038965 6.203123 6.370915 17 H 5.004136 4.581178 2.639136 4.025479 4.821605 18 H 4.382817 4.243356 3.038032 4.264671 4.751900 19 H 1.807663 3.173877 4.281313 4.857004 4.411543 11 12 13 14 15 11 H 0.000000 12 H 2.477856 0.000000 13 H 4.303573 2.487602 0.000000 14 S 4.358886 6.118280 6.409674 0.000000 15 O 4.863550 5.990902 5.628150 1.680501 0.000000 16 O 5.297972 7.163689 7.419098 1.465201 2.569840 17 H 2.401258 4.709931 5.889963 2.408475 3.595377 18 H 3.175121 5.099755 5.812441 2.429776 3.330737 19 H 5.080869 5.930052 5.272522 2.941520 2.085328 16 17 18 19 16 O 0.000000 17 H 3.178210 0.000000 18 H 2.563095 1.759208 0.000000 19 H 3.066453 4.208712 3.064695 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 -0.429515 1.621784 0.321712 2 6 0 0.773014 0.729771 0.200832 3 6 0 0.605616 -0.666244 0.128834 4 6 0 -0.732728 -1.290823 0.288720 5 1 0 2.184330 2.367429 0.178004 6 1 0 -0.231256 2.665492 0.001607 7 6 0 2.056741 1.287180 0.117452 8 6 0 1.734652 -1.484492 -0.056006 9 6 0 3.008197 -0.921807 -0.139621 10 6 0 3.172330 0.464926 -0.044026 11 1 0 1.616017 -2.564229 -0.125170 12 1 0 3.877576 -1.563282 -0.277568 13 1 0 4.167981 0.900972 -0.100701 14 16 0 -2.112654 -0.330093 -0.450035 15 8 0 -1.429236 1.196775 -0.610348 16 8 0 -3.117589 -0.303186 0.615890 17 1 0 -0.771360 -2.307230 -0.145712 18 1 0 -0.946216 -1.435604 1.372348 19 1 0 -0.849854 1.627463 1.346031 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4203618 0.6876607 0.5663653 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0516114023 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 Reactant Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000508 0.000381 0.000586 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.788848832866E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257823 0.000303863 -0.000071295 2 6 0.000266183 0.000273343 0.000079611 3 6 -0.000386252 -0.000172230 0.000334595 4 6 0.001288979 0.000112535 -0.001014749 5 1 0.000026533 -0.000049029 0.000089406 6 1 0.000076137 -0.000046824 -0.000527637 7 6 -0.000281874 0.000059026 0.000037426 8 6 -0.000220171 -0.000108875 -0.000134053 9 6 0.000074857 0.000089007 0.000026654 10 6 0.000225863 0.000098733 0.000003260 11 1 0.000048711 0.000041600 -0.000001933 12 1 -0.000000347 0.000033413 -0.000014901 13 1 0.000012680 -0.000014902 0.000044427 14 16 0.000569308 -0.001352233 0.000969146 15 8 -0.001003114 0.000715304 0.000233378 16 8 -0.000120068 0.000069507 -0.000217440 17 1 -0.000147557 0.000031444 0.000130346 18 1 -0.000060767 0.000074019 -0.000047289 19 1 -0.000111280 -0.000157700 0.000081047 ------------------------------------------------------------------- Cartesian Forces: Max 0.001352233 RMS 0.000390213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001233563 RMS 0.000204659 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 DE= -7.61D-05 DEPred=-6.92D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 4.6172D+00 4.3285D-01 Trust test= 1.10D+00 RLast= 1.44D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00054 0.00802 0.01317 0.01863 0.01967 Eigenvalues --- 0.02023 0.02106 0.02153 0.02166 0.02201 Eigenvalues --- 0.02298 0.05757 0.06458 0.06951 0.07487 Eigenvalues --- 0.08458 0.09944 0.12085 0.12279 0.12444 Eigenvalues --- 0.14062 0.15832 0.15981 0.16001 0.16025 Eigenvalues --- 0.18650 0.21264 0.22008 0.22389 0.23098 Eigenvalues --- 0.24644 0.25626 0.33600 0.33657 0.33688 Eigenvalues --- 0.33735 0.33983 0.37139 0.37295 0.38307 Eigenvalues --- 0.39321 0.39440 0.39962 0.40968 0.42195 Eigenvalues --- 0.45086 0.46237 0.46954 0.48501 0.54930 Eigenvalues --- 0.59765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.34825797D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.29498 -1.82347 1.08638 -1.61810 1.06022 Iteration 1 RMS(Cart)= 0.04879179 RMS(Int)= 0.00141232 Iteration 2 RMS(Cart)= 0.00179472 RMS(Int)= 0.00011985 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00011985 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83860 0.00028 0.00051 0.00059 0.00108 2.83968 R2 2.09674 -0.00009 0.00004 -0.00056 -0.00052 2.09622 R3 2.70489 0.00035 0.00156 0.00035 0.00207 2.70696 R4 2.09235 -0.00001 -0.00067 -0.00027 -0.00094 2.09141 R5 2.66047 -0.00042 -0.00014 0.00117 0.00105 2.66152 R6 2.64940 -0.00004 -0.00164 -0.00018 -0.00184 2.64756 R7 2.80726 -0.00063 -0.00291 -0.00075 -0.00357 2.80369 R8 2.65802 -0.00004 -0.00198 -0.00005 -0.00204 2.65598 R9 3.47060 0.00077 0.00328 0.00331 0.00646 3.47706 R10 2.09010 0.00013 -0.00130 0.00015 -0.00115 2.08894 R11 2.10498 0.00006 -0.00006 -0.00051 -0.00058 2.10441 R12 2.05875 0.00005 -0.00009 0.00004 -0.00005 2.05870 R13 2.63663 0.00022 0.00150 -0.00009 0.00142 2.63805 R14 2.63583 0.00011 0.00116 0.00002 0.00119 2.63702 R15 2.05684 0.00001 -0.00002 -0.00007 -0.00008 2.05676 R16 2.64501 0.00006 0.00010 -0.00017 -0.00005 2.64497 R17 2.05827 0.00003 0.00017 -0.00008 0.00009 2.05836 R18 2.05683 0.00002 0.00019 -0.00013 0.00006 2.05688 R19 3.17569 -0.00123 -0.00373 0.00011 -0.00368 3.17200 R20 2.76883 0.00021 -0.00033 -0.00030 -0.00062 2.76821 A1 1.97396 -0.00010 0.00232 0.00021 0.00262 1.97658 A2 1.90754 0.00017 -0.00717 0.00071 -0.00666 1.90088 A3 1.96212 0.00018 -0.00126 0.00214 0.00082 1.96293 A4 1.78876 0.00006 -0.00062 0.00270 0.00203 1.79079 A5 1.90700 -0.00023 0.00441 -0.00385 0.00055 1.90755 A6 1.91642 -0.00009 0.00250 -0.00197 0.00065 1.91707 A7 2.09182 -0.00020 -0.00943 -0.00108 -0.01060 2.08122 A8 2.09637 0.00023 0.00814 0.00138 0.00965 2.10601 A9 2.09447 -0.00003 0.00114 -0.00040 0.00079 2.09526 A10 2.11592 -0.00011 -0.01245 -0.00095 -0.01339 2.10252 A11 2.08073 0.00013 0.00148 0.00023 0.00170 2.08243 A12 2.08600 -0.00002 0.01088 0.00078 0.01169 2.09770 A13 1.99729 0.00008 -0.01437 -0.00235 -0.01684 1.98046 A14 1.95580 -0.00004 0.00845 0.00018 0.00858 1.96438 A15 1.90924 0.00011 0.00471 0.00167 0.00644 1.91567 A16 1.87180 -0.00022 0.00382 -0.00040 0.00371 1.87551 A17 1.89157 0.00007 0.00285 0.00014 0.00291 1.89448 A18 1.82965 0.00000 -0.00488 0.00102 -0.00391 1.82574 A19 2.09226 -0.00003 0.00141 -0.00012 0.00131 2.09357 A20 2.09982 0.00008 -0.00198 0.00015 -0.00186 2.09795 A21 2.09110 -0.00005 0.00057 -0.00004 0.00055 2.09165 A22 2.10145 0.00002 -0.00186 -0.00027 -0.00214 2.09932 A23 2.09203 0.00005 0.00097 0.00037 0.00135 2.09338 A24 2.08966 -0.00008 0.00086 -0.00007 0.00080 2.09046 A25 2.09746 -0.00009 0.00051 0.00022 0.00075 2.09821 A26 2.09300 0.00003 -0.00081 0.00011 -0.00070 2.09230 A27 2.09272 0.00006 0.00029 -0.00033 -0.00004 2.09268 A28 2.09211 -0.00011 0.00066 0.00015 0.00082 2.09292 A29 2.09594 0.00004 -0.00081 0.00008 -0.00074 2.09520 A30 2.09512 0.00007 0.00015 -0.00023 -0.00008 2.09504 A31 1.78043 -0.00003 -0.00617 0.00065 -0.00617 1.77426 A32 1.80525 -0.00023 -0.00383 -0.00025 -0.00386 1.80139 A33 1.90884 0.00003 0.00401 0.00036 0.00436 1.91320 A34 2.08484 -0.00019 0.00354 0.00039 0.00374 2.08858 D1 -2.77216 -0.00037 -0.02865 -0.00904 -0.03770 -2.80986 D2 0.33446 -0.00033 -0.03069 -0.01210 -0.04286 0.29160 D3 -0.79159 -0.00025 -0.03256 -0.00518 -0.03786 -0.82945 D4 2.31503 -0.00022 -0.03459 -0.00824 -0.04302 2.27201 D5 1.34103 -0.00012 -0.03538 -0.00574 -0.04118 1.29986 D6 -1.83553 -0.00009 -0.03742 -0.00880 -0.04634 -1.88187 D7 1.10549 0.00020 -0.00239 -0.00373 -0.00632 1.09917 D8 -3.07950 0.00019 -0.00343 -0.00172 -0.00528 -3.08478 D9 -1.05434 -0.00008 0.00236 -0.00558 -0.00335 -1.05769 D10 -0.09418 -0.00003 -0.00394 0.00162 -0.00258 -0.09676 D11 3.08272 0.00007 -0.00209 -0.00043 -0.00274 3.07998 D12 3.08235 -0.00007 -0.00214 0.00465 0.00237 3.08472 D13 -0.02394 0.00003 -0.00029 0.00260 0.00220 -0.02173 D14 0.03993 -0.00008 0.00272 -0.00142 0.00134 0.04127 D15 -3.10063 -0.00002 0.00110 0.00313 0.00430 -3.09633 D16 -3.13669 -0.00005 0.00039 -0.00450 -0.00409 -3.14078 D17 0.00593 0.00001 -0.00124 0.00004 -0.00113 0.00481 D18 0.64236 0.00024 0.06989 0.00744 0.07707 0.71943 D19 2.77827 -0.00002 0.07078 0.00525 0.07585 2.85412 D20 -1.48360 0.00002 0.07259 0.00765 0.08019 -1.40342 D21 -2.53464 0.00014 0.06783 0.00949 0.07703 -2.45761 D22 -0.39874 -0.00012 0.06872 0.00730 0.07582 -0.32292 D23 1.62257 -0.00008 0.07052 0.00969 0.08015 1.70272 D24 0.02271 -0.00005 0.00138 -0.00327 -0.00181 0.02089 D25 -3.12876 -0.00004 -0.00133 0.00141 0.00012 -3.12864 D26 -3.08419 0.00006 0.00376 -0.00525 -0.00146 -3.08565 D27 0.04753 0.00006 0.00105 -0.00057 0.00047 0.04800 D28 -0.32195 -0.00024 -0.08752 -0.01275 -0.10044 -0.42238 D29 -2.30362 -0.00019 -0.08839 -0.01328 -0.10170 -2.40533 D30 -2.50290 -0.00008 -0.09148 -0.01104 -0.10271 -2.60561 D31 1.79861 -0.00003 -0.09235 -0.01158 -0.10397 1.69463 D32 1.81366 0.00000 -0.08917 -0.01209 -0.10140 1.71226 D33 -0.16801 0.00005 -0.09004 -0.01263 -0.10267 -0.27068 D34 0.01362 -0.00004 0.00160 -0.00205 -0.00044 0.01318 D35 -3.13343 -0.00004 0.00155 -0.00283 -0.00130 -3.13473 D36 -3.12695 0.00002 -0.00002 0.00249 0.00252 -3.12443 D37 0.00919 0.00002 -0.00008 0.00172 0.00166 0.01085 D38 -0.00336 0.00002 -0.00101 0.00130 0.00027 -0.00309 D39 3.13598 0.00002 -0.00195 0.00320 0.00123 3.13721 D40 -3.13509 0.00002 0.00170 -0.00338 -0.00166 -3.13675 D41 0.00425 0.00001 0.00076 -0.00148 -0.00071 0.00355 D42 -0.01493 0.00002 -0.00049 0.00138 0.00086 -0.01407 D43 3.13211 0.00003 -0.00043 0.00216 0.00172 3.13383 D44 3.12891 0.00003 0.00045 -0.00053 -0.00009 3.12882 D45 -0.00723 0.00003 0.00051 0.00025 0.00077 -0.00646 D46 -0.53265 0.00013 0.05828 0.01165 0.06986 -0.46279 D47 1.37080 -0.00013 0.05275 0.01178 0.06431 1.43510 Item Value Threshold Converged? Maximum Force 0.001234 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.264664 0.001800 NO RMS Displacement 0.049108 0.001200 NO Predicted change in Energy=-7.270524D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.839695 -2.208707 -0.720765 2 6 0 -7.059064 -0.931051 -0.593095 3 6 0 -7.749316 0.295980 -0.553400 4 6 0 -9.217974 0.339898 -0.759130 5 1 0 -5.131650 -1.905623 -0.497519 6 1 0 -7.264670 -3.105838 -0.412563 7 6 0 -5.664043 -0.955687 -0.465828 8 6 0 -7.026989 1.485875 -0.359025 9 6 0 -5.637723 1.452926 -0.232005 10 6 0 -4.953431 0.233505 -0.293597 11 1 0 -7.551349 2.438589 -0.314560 12 1 0 -5.084073 2.379476 -0.085658 13 1 0 -3.869100 0.211967 -0.201408 14 16 0 -10.117771 -1.023136 0.088235 15 8 0 -8.918393 -2.189862 0.221574 16 8 0 -11.104491 -1.443896 -0.909360 17 1 0 -9.665060 1.292760 -0.421303 18 1 0 -9.447211 0.292531 -1.847854 19 1 0 -8.236241 -2.361760 -1.742614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502694 0.000000 3 C 2.511899 1.408414 0.000000 4 C 2.897673 2.510732 1.483648 0.000000 5 H 2.734082 2.161908 3.420870 4.669994 0.000000 6 H 1.109274 2.191932 3.439053 3.976004 2.448980 7 C 2.523592 1.401031 2.433660 3.794074 1.089415 8 C 3.800169 2.428446 1.405485 2.504748 3.887641 9 C 4.300595 2.798918 2.429124 3.786144 3.406825 10 C 3.804916 2.424784 2.808624 4.291196 2.156204 11 H 4.673917 3.416782 2.164949 2.716575 4.976002 12 H 5.389641 3.888145 3.415151 4.658603 4.305109 13 H 4.679212 3.411126 3.897055 5.379394 2.483125 14 S 2.692524 3.135025 2.785919 1.839980 5.097381 15 O 1.432462 2.388597 2.854249 2.729692 3.864881 16 O 3.358481 4.090051 3.796193 2.600661 6.004800 17 H 3.960038 3.430169 2.163583 1.105422 5.548627 18 H 3.179721 2.962232 2.135058 1.113603 5.027857 19 H 1.106729 2.180383 2.952103 3.038091 3.375916 6 7 8 9 10 6 H 0.000000 7 C 2.681044 0.000000 8 C 4.598172 2.798259 0.000000 9 C 4.843747 2.420078 1.395450 0.000000 10 C 4.062904 1.395997 2.423294 1.399656 0.000000 11 H 5.552698 3.886632 1.088390 2.154138 3.407640 12 H 5.911898 3.406494 2.155963 1.089239 2.159976 13 H 4.752086 2.157581 3.408805 2.160773 1.088457 14 S 3.567721 4.488567 4.006010 5.128769 5.328729 15 O 1.993977 3.547747 4.174392 4.923255 4.675364 16 O 4.213441 5.480287 5.050985 6.223820 6.405339 17 H 5.010949 4.589731 2.645863 4.034963 4.830919 18 H 4.286310 4.216681 3.081908 4.297637 4.755339 19 H 1.807385 3.197410 4.263908 4.856549 4.428532 11 12 13 14 15 11 H 0.000000 12 H 2.478577 0.000000 13 H 4.304603 2.487499 0.000000 14 S 4.328083 6.078333 6.376149 0.000000 15 O 4.855801 5.972877 5.607412 1.678552 0.000000 16 O 5.296441 7.179282 7.456136 1.464872 2.571867 17 H 2.406676 4.720069 5.899968 2.414115 3.619317 18 H 3.248206 5.147586 5.816580 2.434968 3.274821 19 H 5.054875 5.929670 5.298237 2.946876 2.086364 16 17 18 19 16 O 0.000000 17 H 3.130406 0.000000 18 H 2.577310 1.755837 0.000000 19 H 3.124683 4.140399 2.919381 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 -0.424270 1.618565 0.365548 2 6 0 0.780581 0.731913 0.223165 3 6 0 0.604230 -0.664090 0.162296 4 6 0 -0.739130 -1.261947 0.360192 5 1 0 2.197785 2.362923 0.151157 6 1 0 -0.230498 2.670933 0.073209 7 6 0 2.063095 1.282936 0.103084 8 6 0 1.721911 -1.490452 -0.045795 9 6 0 2.995959 -0.933906 -0.165536 10 6 0 3.169682 0.452467 -0.082913 11 1 0 1.595695 -2.569786 -0.106641 12 1 0 3.858120 -1.580781 -0.322608 13 1 0 4.165669 0.882878 -0.169483 14 16 0 -2.087479 -0.326289 -0.471688 15 8 0 -1.417039 1.208582 -0.582223 16 8 0 -3.159074 -0.324152 0.527075 17 1 0 -0.794006 -2.307782 0.006393 18 1 0 -0.968261 -1.321201 1.448356 19 1 0 -0.848282 1.595080 1.387561 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4262332 0.6885117 0.5673488 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1136121713 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 Reactant Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000112 0.001084 0.001348 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789550744951E-01 A.U. after 17 cycles NFock= 16 Conv=0.65D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211845 0.000417692 0.000263247 2 6 0.000256258 -0.000245154 0.000026902 3 6 -0.000070757 0.000069588 -0.000124017 4 6 0.000260527 0.000210526 -0.000582332 5 1 0.000001828 -0.000014910 -0.000015095 6 1 -0.000004502 0.000063945 -0.000444142 7 6 -0.000200933 0.000084491 0.000226110 8 6 -0.000128832 -0.000044301 0.000015823 9 6 0.000057942 -0.000042451 0.000041210 10 6 0.000050803 0.000079500 -0.000027398 11 1 0.000046617 0.000004376 -0.000057354 12 1 0.000011804 0.000012191 -0.000041639 13 1 -0.000001751 0.000001356 0.000007138 14 16 -0.000067034 -0.000073124 0.000118152 15 8 -0.000215532 -0.000286977 0.000199375 16 8 -0.000104617 -0.000092238 -0.000035402 17 1 0.000010697 0.000072225 0.000264130 18 1 -0.000020912 0.000038699 0.000116485 19 1 -0.000093452 -0.000255434 0.000048806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000582332 RMS 0.000168327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366326 RMS 0.000088447 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 DE= -7.02D-05 DEPred=-7.27D-05 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 4.6172D+00 1.0376D+00 Trust test= 9.65D-01 RLast= 3.46D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00099 0.00783 0.01104 0.01865 0.01974 Eigenvalues --- 0.02022 0.02131 0.02154 0.02173 0.02203 Eigenvalues --- 0.02303 0.05685 0.06439 0.06690 0.07620 Eigenvalues --- 0.08481 0.09567 0.11829 0.12097 0.12233 Eigenvalues --- 0.14267 0.15834 0.15978 0.16001 0.16025 Eigenvalues --- 0.18173 0.20012 0.22001 0.22386 0.23018 Eigenvalues --- 0.24574 0.25054 0.33500 0.33656 0.33688 Eigenvalues --- 0.33731 0.33899 0.37137 0.37295 0.38424 Eigenvalues --- 0.39181 0.39600 0.39928 0.40554 0.42352 Eigenvalues --- 0.45045 0.46246 0.47196 0.48502 0.55082 Eigenvalues --- 0.59816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.41403428D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19037 -0.53047 0.21834 -0.28092 0.40268 Iteration 1 RMS(Cart)= 0.02565952 RMS(Int)= 0.00077287 Iteration 2 RMS(Cart)= 0.00051567 RMS(Int)= 0.00065703 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00065703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83968 0.00001 0.00051 -0.00054 -0.00046 2.83922 R2 2.09622 -0.00018 -0.00039 -0.00029 -0.00068 2.09554 R3 2.70696 0.00024 -0.00008 0.00022 -0.00040 2.70656 R4 2.09141 0.00002 0.00085 -0.00002 0.00083 2.09225 R5 2.66152 0.00009 -0.00017 -0.00004 0.00001 2.66153 R6 2.64756 -0.00011 0.00014 -0.00009 0.00016 2.64772 R7 2.80369 -0.00007 0.00048 0.00008 0.00092 2.80461 R8 2.65598 -0.00004 0.00051 0.00003 0.00070 2.65668 R9 3.47706 0.00037 -0.00108 0.00156 0.00106 3.47811 R10 2.08894 0.00014 0.00127 -0.00005 0.00121 2.09016 R11 2.10441 -0.00011 0.00005 -0.00049 -0.00044 2.10397 R12 2.05870 0.00001 0.00011 0.00003 0.00014 2.05884 R13 2.63805 0.00005 0.00002 -0.00010 -0.00024 2.63782 R14 2.63702 0.00004 -0.00005 -0.00006 -0.00021 2.63681 R15 2.05676 -0.00002 0.00010 -0.00007 0.00003 2.05679 R16 2.64497 -0.00006 -0.00025 0.00004 -0.00047 2.64450 R17 2.05836 0.00001 -0.00002 0.00002 0.00000 2.05836 R18 2.05688 0.00000 -0.00006 0.00000 -0.00006 2.05683 R19 3.17200 0.00009 0.00062 -0.00013 0.00042 3.17242 R20 2.76821 0.00012 0.00079 -0.00012 0.00067 2.76888 A1 1.97658 -0.00003 -0.00020 0.00007 -0.00058 1.97600 A2 1.90088 0.00008 0.00215 0.00013 0.00292 1.90380 A3 1.96293 0.00019 -0.00153 0.00162 0.00027 1.96320 A4 1.79079 0.00010 0.00168 0.00102 0.00247 1.79326 A5 1.90755 -0.00024 -0.00096 -0.00230 -0.00321 1.90434 A6 1.91707 -0.00011 -0.00091 -0.00062 -0.00171 1.91536 A7 2.08122 -0.00002 0.00262 0.00008 0.00389 2.08511 A8 2.10601 0.00009 -0.00243 0.00006 -0.00347 2.10254 A9 2.09526 -0.00006 -0.00008 -0.00016 -0.00031 2.09495 A10 2.10252 0.00004 0.00542 0.00018 0.00751 2.11003 A11 2.08243 0.00001 -0.00082 0.00006 -0.00117 2.08126 A12 2.09770 -0.00006 -0.00451 -0.00021 -0.00624 2.09146 A13 1.98046 -0.00004 0.00696 -0.00090 0.00902 1.98947 A14 1.96438 -0.00004 -0.00435 -0.00010 -0.00543 1.95895 A15 1.91567 0.00005 0.00061 0.00000 -0.00002 1.91565 A16 1.87551 -0.00002 -0.00312 -0.00026 -0.00470 1.87081 A17 1.89448 0.00000 -0.00091 -0.00024 -0.00170 1.89279 A18 1.82574 0.00006 0.00024 0.00170 0.00228 1.82802 A19 2.09357 -0.00004 -0.00021 -0.00026 -0.00060 2.09297 A20 2.09795 0.00007 0.00077 0.00019 0.00123 2.09918 A21 2.09165 -0.00003 -0.00056 0.00007 -0.00062 2.09103 A22 2.09932 0.00001 0.00097 0.00001 0.00136 2.10068 A23 2.09338 0.00003 -0.00021 0.00002 -0.00038 2.09299 A24 2.09046 -0.00004 -0.00075 -0.00005 -0.00099 2.08948 A25 2.09821 -0.00001 -0.00030 -0.00004 -0.00039 2.09782 A26 2.09230 0.00001 -0.00004 0.00017 0.00015 2.09245 A27 2.09268 0.00000 0.00035 -0.00013 0.00024 2.09292 A28 2.09292 -0.00002 -0.00046 -0.00008 -0.00064 2.09228 A29 2.09520 0.00001 0.00002 0.00019 0.00026 2.09547 A30 2.09504 0.00001 0.00043 -0.00010 0.00038 2.09542 A31 1.77426 0.00005 0.00062 0.00043 0.00477 1.77904 A32 1.80139 0.00007 0.00209 0.00029 0.00182 1.80321 A33 1.91320 0.00001 -0.00341 0.00075 -0.00345 1.90975 A34 2.08858 -0.00014 -0.00694 -0.00042 -0.00584 2.08274 D1 -2.80986 -0.00025 0.00524 -0.00243 0.00273 -2.80713 D2 0.29160 -0.00025 0.00913 -0.00303 0.00612 0.29772 D3 -0.82945 -0.00010 0.00853 -0.00107 0.00724 -0.82221 D4 2.27201 -0.00010 0.01242 -0.00166 0.01063 2.28264 D5 1.29986 -0.00006 0.00788 -0.00069 0.00730 1.30716 D6 -1.88187 -0.00006 0.01176 -0.00128 0.01069 -1.87117 D7 1.09917 0.00001 0.00906 -0.00012 0.00973 1.10890 D8 -3.08478 0.00007 0.01076 0.00055 0.01172 -3.07306 D9 -1.05769 -0.00020 0.01013 -0.00182 0.00858 -1.04911 D10 -0.09676 0.00000 0.01190 0.00042 0.01229 -0.08447 D11 3.07998 0.00001 0.00893 -0.00032 0.00877 3.08875 D12 3.08472 0.00000 0.00806 0.00100 0.00899 3.09371 D13 -0.02173 0.00001 0.00509 0.00026 0.00547 -0.01627 D14 0.04127 0.00000 -0.00723 0.00208 -0.00529 0.03598 D15 -3.09633 -0.00002 -0.00662 -0.00112 -0.00793 -3.10426 D16 -3.14078 0.00000 -0.00329 0.00149 -0.00179 3.14062 D17 0.00481 -0.00002 -0.00268 -0.00171 -0.00442 0.00038 D18 0.71943 -0.00002 -0.04740 0.00015 -0.04663 0.67280 D19 2.85412 -0.00011 -0.04985 -0.00096 -0.05023 2.80389 D20 -1.40342 -0.00003 -0.05165 0.00108 -0.05068 -1.45410 D21 -2.45761 -0.00003 -0.04437 0.00090 -0.04298 -2.50059 D22 -0.32292 -0.00012 -0.04681 -0.00021 -0.04658 -0.36950 D23 1.70272 -0.00004 -0.04861 0.00183 -0.04703 1.65569 D24 0.02089 0.00001 -0.00364 0.00116 -0.00258 0.01831 D25 -3.12864 -0.00004 -0.00259 -0.00149 -0.00414 -3.13278 D26 -3.08565 0.00002 -0.00672 0.00041 -0.00635 -3.09200 D27 0.04800 -0.00003 -0.00568 -0.00225 -0.00791 0.04009 D28 -0.42238 0.00003 0.05485 -0.00069 0.05398 -0.36840 D29 -2.40533 -0.00002 0.05762 -0.00174 0.05543 -2.34989 D30 -2.60561 0.00012 0.05817 0.00025 0.05832 -2.54728 D31 1.69463 0.00007 0.06093 -0.00080 0.05978 1.75441 D32 1.71226 0.00007 0.05986 -0.00147 0.05881 1.77107 D33 -0.27068 0.00002 0.06263 -0.00252 0.06026 -0.21042 D34 0.01318 0.00001 -0.00124 0.00174 0.00047 0.01364 D35 -3.13473 0.00002 -0.00108 0.00225 0.00118 -3.13354 D36 -3.12443 -0.00001 -0.00063 -0.00145 -0.00216 -3.12659 D37 0.01085 -0.00001 -0.00047 -0.00094 -0.00145 0.00940 D38 -0.00309 -0.00001 -0.00025 -0.00113 -0.00135 -0.00444 D39 3.13721 -0.00004 0.00019 -0.00219 -0.00196 3.13525 D40 -3.13675 0.00003 -0.00130 0.00152 0.00020 -3.13655 D41 0.00355 0.00001 -0.00086 0.00046 -0.00041 0.00313 D42 -0.01407 0.00000 0.00272 -0.00032 0.00243 -0.01164 D43 3.13383 0.00000 0.00256 -0.00083 0.00172 3.13555 D44 3.12882 0.00003 0.00227 0.00074 0.00304 3.13186 D45 -0.00646 0.00002 0.00211 0.00023 0.00233 -0.00414 D46 -0.46279 0.00004 -0.03810 0.00096 -0.03763 -0.50042 D47 1.43510 0.00014 -0.03671 0.00173 -0.03465 1.40045 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.130398 0.001800 NO RMS Displacement 0.025651 0.001200 NO Predicted change in Energy=-1.226954D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.838955 -2.212584 -0.708420 2 6 0 -7.062517 -0.932328 -0.584162 3 6 0 -7.751820 0.295373 -0.548710 4 6 0 -9.222706 0.349282 -0.739083 5 1 0 -5.135895 -1.907744 -0.486466 6 1 0 -7.262090 -3.105953 -0.394084 7 6 0 -5.667157 -0.956937 -0.459700 8 6 0 -7.025942 1.485687 -0.367922 9 6 0 -5.636232 1.452814 -0.247115 10 6 0 -4.953829 0.232200 -0.299773 11 1 0 -7.548364 2.439788 -0.330584 12 1 0 -5.080950 2.380269 -0.113215 13 1 0 -3.869268 0.209668 -0.210943 14 16 0 -10.131825 -1.038020 0.058713 15 8 0 -8.925461 -2.193638 0.224581 16 8 0 -11.075200 -1.463934 -0.978363 17 1 0 -9.660226 1.290067 -0.355836 18 1 0 -9.461791 0.348070 -1.826479 19 1 0 -8.228013 -2.374133 -1.732316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502449 0.000000 3 C 2.514548 1.408420 0.000000 4 C 2.911849 2.516534 1.484134 0.000000 5 H 2.729235 2.161679 3.420624 4.675469 0.000000 6 H 1.108913 2.191028 3.439879 3.987692 2.442323 7 C 2.520955 1.401116 2.433521 3.798183 1.089491 8 C 3.801860 2.427940 1.405856 2.500990 3.886091 9 C 4.301156 2.799428 2.430297 3.784523 3.406021 10 C 3.803671 2.425606 2.809753 4.293019 2.155775 11 H 4.676726 3.416360 2.165060 2.709337 4.974469 12 H 5.390284 3.888663 3.416138 4.655187 4.304579 13 H 4.676880 3.411786 3.898159 5.381238 2.482678 14 S 2.688000 3.137692 2.794874 1.840539 5.100290 15 O 1.432252 2.390717 2.858424 2.735589 3.866281 16 O 3.332661 4.066894 3.784788 2.603218 5.976142 17 H 3.963573 3.426261 2.160701 1.106064 5.541898 18 H 3.231192 2.989864 2.135292 1.113370 5.059418 19 H 1.107170 2.180697 2.958707 3.064787 3.366133 6 7 8 9 10 6 H 0.000000 7 C 2.677010 0.000000 8 C 4.597783 2.796628 0.000000 9 C 4.842249 2.419308 1.395338 0.000000 10 C 4.059585 1.395873 2.422710 1.399409 0.000000 11 H 5.553488 3.885016 1.088406 2.153447 3.406758 12 H 5.910575 3.405971 2.155956 1.089238 2.159899 13 H 4.747433 2.157604 3.408439 2.160759 1.088426 14 S 3.566055 4.495396 4.024627 5.148606 5.343558 15 O 1.995462 3.551649 4.182902 4.933370 4.683321 16 O 4.192543 5.456463 5.046722 6.214863 6.388156 17 H 5.007745 4.583057 2.641566 4.028752 4.824148 18 H 4.338284 4.239148 3.058583 4.283662 4.760880 19 H 1.805389 3.191548 4.266703 4.854758 4.423282 11 12 13 14 15 11 H 0.000000 12 H 2.477685 0.000000 13 H 4.303893 2.487817 0.000000 14 S 4.349824 6.101279 6.391327 0.000000 15 O 4.865515 5.984563 5.615215 1.678773 0.000000 16 O 5.300683 7.173383 7.437428 1.465226 2.569226 17 H 2.404674 4.713510 5.892661 2.411275 3.607349 18 H 3.205338 5.124147 5.822837 2.433955 3.309800 19 H 5.059704 5.927043 5.290487 2.935555 2.085296 16 17 18 19 16 O 0.000000 17 H 3.158198 0.000000 18 H 2.570165 1.757705 0.000000 19 H 3.082756 4.168008 2.990228 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 -0.429931 1.615563 0.351543 2 6 0 0.775981 0.730136 0.213167 3 6 0 0.606233 -0.666477 0.147555 4 6 0 -0.734033 -1.280191 0.319878 5 1 0 2.186399 2.367280 0.155430 6 1 0 -0.235504 2.667679 0.060104 7 6 0 2.057316 1.286623 0.105336 8 6 0 1.731363 -1.486803 -0.046297 9 6 0 3.004314 -0.924903 -0.150391 10 6 0 3.170313 0.462167 -0.067784 11 1 0 1.611748 -2.566916 -0.106917 12 1 0 3.871429 -1.568143 -0.294591 13 1 0 4.164920 0.897685 -0.143629 14 16 0 -2.099862 -0.326829 -0.463190 15 8 0 -1.423792 1.204201 -0.594166 16 8 0 -3.138309 -0.314051 0.570422 17 1 0 -0.778889 -2.308372 -0.085348 18 1 0 -0.959727 -1.393036 1.404278 19 1 0 -0.855108 1.595204 1.373618 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4242708 0.6880219 0.5668038 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0807658171 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 Reactant Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000811 -0.000486 -0.001056 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789512058362E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071022 0.000250689 -0.000084826 2 6 -0.000198362 0.000080443 0.000019387 3 6 -0.000022365 -0.000176270 0.000225665 4 6 0.000083236 -0.000162120 -0.000402579 5 1 0.000007185 -0.000023902 0.000029070 6 1 -0.000004255 -0.000067502 -0.000166448 7 6 0.000016805 0.000030928 -0.000029183 8 6 -0.000051378 0.000015871 -0.000056137 9 6 -0.000018012 0.000097052 -0.000006294 10 6 0.000094784 -0.000062214 0.000007398 11 1 0.000011076 0.000015951 0.000017969 12 1 -0.000000156 0.000010778 0.000008210 13 1 0.000003106 -0.000005308 0.000019895 14 16 0.000117669 -0.000155712 0.000244217 15 8 -0.000128378 0.000182978 0.000123713 16 8 -0.000016487 0.000133233 -0.000042300 17 1 -0.000033696 -0.000024713 0.000075134 18 1 0.000079133 -0.000042153 0.000000537 19 1 -0.000010927 -0.000098030 0.000016572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402579 RMS 0.000108676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232853 RMS 0.000062375 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 DE= 3.87D-06 DEPred=-1.23D-05 R=-3.15D-01 Trust test=-3.15D-01 RLast= 1.95D-01 DXMaxT set to 1.37D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00109 0.00595 0.00982 0.01863 0.01976 Eigenvalues --- 0.02020 0.02130 0.02154 0.02182 0.02205 Eigenvalues --- 0.02303 0.04830 0.05936 0.07034 0.07530 Eigenvalues --- 0.08259 0.10283 0.11572 0.12136 0.12430 Eigenvalues --- 0.14245 0.15830 0.15979 0.16001 0.16025 Eigenvalues --- 0.18582 0.21677 0.21995 0.22381 0.22961 Eigenvalues --- 0.24534 0.25958 0.33654 0.33672 0.33691 Eigenvalues --- 0.33747 0.34228 0.36948 0.37287 0.38292 Eigenvalues --- 0.39206 0.39653 0.39939 0.40500 0.42370 Eigenvalues --- 0.45198 0.46205 0.46916 0.48507 0.54646 Eigenvalues --- 0.59583 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.93029139D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98592 0.55419 -0.79031 0.26856 -0.01836 Iteration 1 RMS(Cart)= 0.02284160 RMS(Int)= 0.00030546 Iteration 2 RMS(Cart)= 0.00039000 RMS(Int)= 0.00002071 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83922 -0.00009 0.00057 -0.00059 -0.00004 2.83918 R2 2.09554 0.00000 -0.00027 -0.00014 -0.00041 2.09514 R3 2.70656 0.00014 0.00087 0.00013 0.00102 2.70759 R4 2.09225 0.00000 -0.00044 0.00006 -0.00037 2.09187 R5 2.66153 -0.00023 0.00042 0.00002 0.00041 2.66194 R6 2.64772 0.00007 -0.00078 -0.00002 -0.00080 2.64692 R7 2.80461 -0.00013 -0.00149 0.00028 -0.00121 2.80340 R8 2.65668 0.00004 -0.00089 0.00003 -0.00086 2.65582 R9 3.47811 -0.00005 0.00184 -0.00020 0.00165 3.47976 R10 2.09016 0.00002 -0.00029 0.00004 -0.00025 2.08990 R11 2.10397 -0.00002 -0.00016 -0.00027 -0.00043 2.10353 R12 2.05884 0.00002 -0.00001 0.00001 0.00000 2.05884 R13 2.63782 0.00004 0.00058 -0.00001 0.00058 2.63840 R14 2.63681 0.00003 0.00050 0.00006 0.00057 2.63738 R15 2.05679 0.00001 -0.00006 -0.00002 -0.00008 2.05670 R16 2.64450 0.00010 0.00006 0.00004 0.00010 2.64460 R17 2.05836 0.00001 0.00002 0.00003 0.00005 2.05841 R18 2.05683 0.00000 0.00000 0.00001 0.00001 2.05684 R19 3.17242 -0.00018 0.00027 0.00013 0.00041 3.17283 R20 2.76888 0.00000 -0.00028 -0.00008 -0.00037 2.76851 A1 1.97600 0.00002 0.00128 0.00024 0.00154 1.97754 A2 1.90380 -0.00003 -0.00316 0.00002 -0.00320 1.90060 A3 1.96320 0.00009 0.00099 0.00054 0.00154 1.96474 A4 1.79326 0.00002 0.00157 0.00009 0.00169 1.79494 A5 1.90434 -0.00012 -0.00092 -0.00080 -0.00173 1.90261 A6 1.91536 0.00000 0.00023 -0.00014 0.00012 1.91548 A7 2.08511 -0.00003 -0.00504 0.00016 -0.00495 2.08016 A8 2.10254 0.00003 0.00467 -0.00014 0.00459 2.10713 A9 2.09495 0.00000 0.00027 -0.00001 0.00027 2.09522 A10 2.11003 -0.00002 -0.00615 -0.00007 -0.00626 2.10378 A11 2.08126 0.00005 0.00090 0.00001 0.00091 2.08217 A12 2.09146 -0.00003 0.00525 0.00007 0.00535 2.09681 A13 1.98947 0.00004 -0.00757 -0.00052 -0.00811 1.98136 A14 1.95895 -0.00003 0.00340 -0.00012 0.00326 1.96221 A15 1.91565 -0.00001 0.00260 0.00006 0.00269 1.91835 A16 1.87081 -0.00012 0.00168 -0.00024 0.00147 1.87229 A17 1.89279 0.00007 0.00178 0.00027 0.00205 1.89484 A18 1.82802 0.00005 -0.00144 0.00065 -0.00080 1.82722 A19 2.09297 -0.00001 0.00051 -0.00005 0.00047 2.09344 A20 2.09918 0.00002 -0.00081 0.00004 -0.00079 2.09839 A21 2.09103 -0.00001 0.00030 0.00002 0.00032 2.09135 A22 2.10068 0.00000 -0.00106 -0.00002 -0.00109 2.09959 A23 2.09299 0.00002 0.00071 0.00005 0.00077 2.09377 A24 2.08948 -0.00002 0.00036 -0.00004 0.00032 2.08979 A25 2.09782 -0.00003 0.00036 -0.00001 0.00035 2.09817 A26 2.09245 0.00001 -0.00025 -0.00001 -0.00026 2.09219 A27 2.09292 0.00002 -0.00011 0.00002 -0.00009 2.09283 A28 2.09228 -0.00004 0.00037 -0.00001 0.00036 2.09264 A29 2.09547 0.00002 -0.00027 -0.00002 -0.00028 2.09518 A30 2.09542 0.00003 -0.00011 0.00003 -0.00008 2.09534 A31 1.77904 -0.00008 -0.00304 0.00017 -0.00292 1.77611 A32 1.80321 -0.00016 -0.00142 -0.00003 -0.00144 1.80177 A33 1.90975 0.00008 0.00132 0.00055 0.00185 1.91160 A34 2.08274 -0.00002 0.00040 0.00064 0.00100 2.08374 D1 -2.80713 -0.00009 -0.01810 -0.00096 -0.01904 -2.82617 D2 0.29772 -0.00007 -0.02115 -0.00071 -0.02186 0.27586 D3 -0.82221 -0.00007 -0.01740 -0.00071 -0.01809 -0.84030 D4 2.28264 -0.00005 -0.02045 -0.00046 -0.02091 2.26173 D5 1.30716 -0.00003 -0.01866 -0.00050 -0.01917 1.28799 D6 -1.87117 -0.00001 -0.02171 -0.00025 -0.02199 -1.89316 D7 1.10890 0.00006 -0.00146 -0.00175 -0.00323 1.10567 D8 -3.07306 0.00009 -0.00060 -0.00143 -0.00205 -3.07511 D9 -1.04911 -0.00004 -0.00076 -0.00236 -0.00312 -1.05223 D10 -0.08447 -0.00001 -0.00187 0.00103 -0.00086 -0.08533 D11 3.08875 0.00004 -0.00178 0.00049 -0.00131 3.08744 D12 3.09371 -0.00003 0.00108 0.00078 0.00185 3.09555 D13 -0.01627 0.00002 0.00116 0.00025 0.00140 -0.01487 D14 0.03598 -0.00003 0.00075 0.00068 0.00145 0.03743 D15 -3.10426 -0.00001 0.00287 -0.00107 0.00183 -3.10243 D16 3.14062 -0.00002 -0.00243 0.00093 -0.00150 3.13912 D17 0.00038 0.00001 -0.00031 -0.00082 -0.00112 -0.00074 D18 0.67280 0.00016 0.03487 0.00083 0.03564 0.70844 D19 2.80389 0.00000 0.03397 0.00002 0.03396 2.83786 D20 -1.45410 0.00004 0.03588 0.00079 0.03665 -1.41746 D21 -2.50059 0.00011 0.03469 0.00137 0.03601 -2.46458 D22 -0.36950 -0.00004 0.03380 0.00056 0.03433 -0.33517 D23 1.65569 0.00000 0.03570 0.00133 0.03702 1.69270 D24 0.01831 -0.00003 -0.00123 0.00046 -0.00075 0.01756 D25 -3.13278 -0.00001 0.00041 -0.00084 -0.00041 -3.13319 D26 -3.09200 0.00002 -0.00092 -0.00006 -0.00099 -3.09299 D27 0.04009 0.00003 0.00073 -0.00137 -0.00065 0.03945 D28 -0.36840 -0.00012 -0.04419 -0.00255 -0.04676 -0.41516 D29 -2.34989 -0.00012 -0.04408 -0.00319 -0.04726 -2.39716 D30 -2.54728 -0.00001 -0.04463 -0.00185 -0.04652 -2.59380 D31 1.75441 -0.00002 -0.04452 -0.00249 -0.04702 1.70739 D32 1.77107 -0.00005 -0.04464 -0.00261 -0.04729 1.72378 D33 -0.21042 -0.00005 -0.04453 -0.00325 -0.04780 -0.25821 D34 0.01364 -0.00002 -0.00052 0.00068 0.00016 0.01381 D35 -3.13354 -0.00002 -0.00108 0.00099 -0.00009 -3.13363 D36 -3.12659 0.00000 0.00160 -0.00107 0.00054 -3.12605 D37 0.00940 0.00000 0.00104 -0.00076 0.00029 0.00969 D38 -0.00444 0.00001 0.00042 -0.00061 -0.00019 -0.00463 D39 3.13525 0.00002 0.00114 -0.00107 0.00006 3.13531 D40 -3.13655 0.00000 -0.00123 0.00069 -0.00053 -3.13709 D41 0.00313 0.00000 -0.00050 0.00022 -0.00028 0.00285 D42 -0.01164 0.00001 0.00046 0.00003 0.00049 -0.01115 D43 3.13555 0.00001 0.00102 -0.00028 0.00074 3.13629 D44 3.13186 0.00001 -0.00026 0.00050 0.00024 3.13210 D45 -0.00414 0.00000 0.00029 0.00019 0.00049 -0.00365 D46 -0.50042 0.00005 0.02981 0.00304 0.03284 -0.46758 D47 1.40045 -0.00013 0.02732 0.00327 0.03057 1.43102 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.124624 0.001800 NO RMS Displacement 0.022913 0.001200 NO Predicted change in Energy=-1.535950D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.840329 -2.207656 -0.724092 2 6 0 -7.058801 -0.931316 -0.591935 3 6 0 -7.748975 0.296133 -0.556103 4 6 0 -9.218321 0.340801 -0.755557 5 1 0 -5.132900 -1.906772 -0.483141 6 1 0 -7.263922 -3.107505 -0.428730 7 6 0 -5.664800 -0.956288 -0.457497 8 6 0 -7.026076 1.486372 -0.366621 9 6 0 -5.636896 1.453319 -0.236620 10 6 0 -4.953500 0.233167 -0.288491 11 1 0 -7.549225 2.440025 -0.329325 12 1 0 -5.082934 2.380579 -0.095879 13 1 0 -3.869602 0.210917 -0.191760 14 16 0 -10.116470 -1.027568 0.088058 15 8 0 -8.915739 -2.193398 0.222579 16 8 0 -11.099631 -1.450380 -0.912415 17 1 0 -9.663008 1.290755 -0.404956 18 1 0 -9.454696 0.302692 -1.842645 19 1 0 -8.242416 -2.355930 -1.744743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502430 0.000000 3 C 2.511081 1.408636 0.000000 4 C 2.897324 2.511689 1.483495 0.000000 5 H 2.734732 2.161584 3.420813 4.670809 0.000000 6 H 1.108699 2.191919 3.440386 3.977098 2.446625 7 C 2.523870 1.400691 2.433530 3.794574 1.089493 8 C 3.799557 2.428385 1.405401 2.503906 3.887302 9 C 4.300638 2.799026 2.429408 3.785974 3.406611 10 C 3.805410 2.424951 2.808960 4.291670 2.156249 11 H 4.673491 3.416931 2.165086 2.715566 4.975633 12 H 5.389785 3.888286 3.415332 4.658036 4.305095 13 H 4.679695 3.411132 3.897376 5.379919 2.483028 14 S 2.689427 3.133847 2.787860 1.841410 5.092665 15 O 1.432793 2.388410 2.857526 2.733216 3.858765 16 O 3.351415 4.086618 3.795282 2.602356 5.999538 17 H 3.957636 3.428477 2.162323 1.105930 5.545463 18 H 3.187348 2.971088 2.136520 1.113142 5.040625 19 H 1.106972 2.181613 2.947845 3.033684 3.385627 6 7 8 9 10 6 H 0.000000 7 C 2.680625 0.000000 8 C 4.600450 2.797842 0.000000 9 C 4.846158 2.419871 1.395641 0.000000 10 C 4.064210 1.396179 2.423262 1.399461 0.000000 11 H 5.555751 3.886184 1.088361 2.153877 3.407297 12 H 5.914945 3.406467 2.156087 1.089262 2.159914 13 H 4.752840 2.157712 3.408913 2.160765 1.088433 14 S 3.567947 4.485541 4.009634 5.130965 5.327992 15 O 1.997072 3.544227 4.178360 4.925467 4.674264 16 O 4.206267 5.476173 5.051361 6.223315 6.403010 17 H 5.010077 4.586679 2.644455 4.032907 4.828200 18 H 4.292795 4.226935 3.078626 4.298704 4.762456 19 H 1.803941 3.203139 4.259341 4.855260 4.431823 11 12 13 14 15 11 H 0.000000 12 H 2.478028 0.000000 13 H 4.304355 2.487730 0.000000 14 S 4.334646 6.081594 6.374598 0.000000 15 O 4.862157 5.976042 5.604989 1.678992 0.000000 16 O 5.299115 7.179389 7.453360 1.465033 2.570929 17 H 2.407201 4.718085 5.897037 2.413154 3.618222 18 H 3.238695 5.145980 5.824699 2.436216 3.284218 19 H 5.048277 5.927529 5.303014 2.938670 2.085698 16 17 18 19 16 O 0.000000 17 H 3.136116 0.000000 18 H 2.577673 1.756876 0.000000 19 H 3.110703 4.136596 2.923607 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 -0.427214 1.614179 0.372115 2 6 0 0.779328 0.731280 0.223648 3 6 0 0.605311 -0.665270 0.163467 4 6 0 -0.737571 -1.266413 0.353341 5 1 0 2.192375 2.365035 0.142488 6 1 0 -0.234669 2.670298 0.095075 7 6 0 2.059977 1.284533 0.098005 8 6 0 1.724946 -1.489685 -0.041249 9 6 0 2.998077 -0.930858 -0.162352 10 6 0 3.168595 0.456092 -0.086296 11 1 0 1.601839 -2.569603 -0.097382 12 1 0 3.861809 -1.576731 -0.315018 13 1 0 4.163289 0.888756 -0.176143 14 16 0 -2.087564 -0.325418 -0.472999 15 8 0 -1.417792 1.210399 -0.581097 16 8 0 -3.156933 -0.323913 0.528385 17 1 0 -0.789673 -2.307714 -0.015519 18 1 0 -0.970031 -1.339681 1.439471 19 1 0 -0.854807 1.581280 1.392638 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4258354 0.6886155 0.5674098 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1120520447 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 Reactant Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000107 0.000508 0.000654 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789675083636E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114399 0.000101489 0.000043688 2 6 -0.000141860 -0.000033322 -0.000004767 3 6 0.000056055 -0.000003512 0.000021297 4 6 -0.000127826 0.000079633 -0.000131098 5 1 -0.000000159 -0.000005113 0.000011857 6 1 -0.000018188 -0.000034100 -0.000000362 7 6 0.000073360 0.000021528 -0.000034521 8 6 0.000021136 0.000001282 -0.000034655 9 6 -0.000024163 0.000001150 -0.000004487 10 6 -0.000011605 -0.000020746 0.000005113 11 1 -0.000004629 -0.000002776 0.000007962 12 1 -0.000001951 -0.000001571 0.000005661 13 1 -0.000001379 0.000000121 0.000010509 14 16 -0.000038008 0.000029785 -0.000035636 15 8 0.000033785 -0.000081187 0.000011175 16 8 -0.000005946 0.000025375 0.000028938 17 1 0.000028912 -0.000029242 0.000055334 18 1 0.000054078 -0.000026442 0.000062127 19 1 -0.000006010 -0.000022355 -0.000018134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141860 RMS 0.000047368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087915 RMS 0.000019839 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 DE= -1.63D-05 DEPred=-1.54D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 2.3086D+00 4.8089D-01 Trust test= 1.06D+00 RLast= 1.60D-01 DXMaxT set to 1.37D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00107 0.00654 0.00967 0.01863 0.01977 Eigenvalues --- 0.02020 0.02131 0.02155 0.02193 0.02226 Eigenvalues --- 0.02305 0.04621 0.05938 0.06872 0.07551 Eigenvalues --- 0.08185 0.10246 0.11678 0.12183 0.12430 Eigenvalues --- 0.14245 0.15823 0.15979 0.16001 0.16025 Eigenvalues --- 0.18445 0.21720 0.21994 0.22439 0.22978 Eigenvalues --- 0.24528 0.25961 0.33653 0.33683 0.33692 Eigenvalues --- 0.33749 0.34471 0.36883 0.37287 0.38237 Eigenvalues --- 0.39330 0.39690 0.39933 0.40766 0.42354 Eigenvalues --- 0.45267 0.46238 0.46852 0.48517 0.54573 Eigenvalues --- 0.59581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-8.91339683D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08468 -0.08191 -0.05977 0.07031 -0.01331 Iteration 1 RMS(Cart)= 0.00063800 RMS(Int)= 0.00000660 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83918 -0.00006 -0.00007 -0.00008 -0.00015 2.83903 R2 2.09514 0.00002 -0.00001 0.00007 0.00006 2.09520 R3 2.70759 0.00002 -0.00002 0.00000 -0.00003 2.70756 R4 2.09187 0.00002 0.00002 0.00006 0.00008 2.09196 R5 2.66194 0.00000 -0.00002 -0.00005 -0.00006 2.66188 R6 2.64692 0.00006 0.00003 0.00015 0.00018 2.64710 R7 2.80340 0.00003 0.00008 -0.00001 0.00007 2.80347 R8 2.65582 -0.00001 0.00003 -0.00002 0.00002 2.65584 R9 3.47976 0.00000 -0.00013 0.00022 0.00010 3.47986 R10 2.08990 -0.00002 0.00003 -0.00006 -0.00003 2.08988 R11 2.10353 -0.00007 -0.00001 -0.00018 -0.00020 2.10334 R12 2.05884 0.00000 0.00000 0.00002 0.00002 2.05886 R13 2.63840 -0.00002 -0.00002 -0.00004 -0.00006 2.63833 R14 2.63738 -0.00002 -0.00001 -0.00006 -0.00007 2.63731 R15 2.05670 0.00000 0.00000 0.00001 0.00000 2.05671 R16 2.64460 0.00000 0.00001 0.00001 0.00001 2.64461 R17 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R18 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R19 3.17283 0.00009 0.00010 -0.00004 0.00006 3.17289 R20 2.76851 -0.00002 0.00000 -0.00004 -0.00004 2.76847 A1 1.97754 0.00004 -0.00001 0.00020 0.00018 1.97772 A2 1.90060 -0.00001 0.00010 0.00027 0.00038 1.90098 A3 1.96474 0.00000 0.00005 0.00003 0.00008 1.96483 A4 1.79494 -0.00002 0.00000 -0.00013 -0.00013 1.79481 A5 1.90261 -0.00002 -0.00011 -0.00024 -0.00035 1.90226 A6 1.91548 0.00000 -0.00003 -0.00016 -0.00019 1.91529 A7 2.08016 0.00003 0.00017 0.00018 0.00036 2.08052 A8 2.10713 -0.00002 -0.00015 -0.00010 -0.00026 2.10687 A9 2.09522 -0.00002 -0.00001 -0.00008 -0.00010 2.09512 A10 2.10378 0.00001 0.00020 0.00001 0.00023 2.10400 A11 2.08217 0.00001 -0.00002 0.00005 0.00002 2.08219 A12 2.09681 -0.00002 -0.00017 -0.00006 -0.00025 2.09657 A13 1.98136 -0.00002 0.00021 -0.00018 0.00005 1.98141 A14 1.96221 -0.00001 -0.00015 -0.00006 -0.00022 1.96199 A15 1.91835 -0.00001 -0.00009 0.00000 -0.00010 1.91824 A16 1.87229 0.00000 -0.00008 -0.00022 -0.00031 1.87197 A17 1.89484 0.00001 -0.00001 0.00008 0.00007 1.89490 A18 1.82722 0.00004 0.00012 0.00044 0.00057 1.82779 A19 2.09344 0.00000 -0.00003 -0.00003 -0.00005 2.09339 A20 2.09839 0.00000 0.00003 0.00003 0.00006 2.09846 A21 2.09135 0.00000 -0.00001 0.00000 -0.00001 2.09134 A22 2.09959 0.00000 0.00003 0.00003 0.00006 2.09965 A23 2.09377 -0.00001 -0.00001 -0.00004 -0.00006 2.09371 A24 2.08979 0.00000 -0.00002 0.00002 0.00000 2.08980 A25 2.09817 0.00001 -0.00001 -0.00001 -0.00002 2.09815 A26 2.09219 0.00000 0.00001 0.00000 0.00002 2.09220 A27 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A28 2.09264 0.00000 -0.00001 0.00000 -0.00002 2.09263 A29 2.09518 0.00000 0.00001 0.00002 0.00003 2.09521 A30 2.09534 0.00000 0.00000 -0.00001 -0.00001 2.09533 A31 1.77611 0.00000 0.00010 0.00019 0.00033 1.77644 A32 1.80177 0.00000 0.00006 -0.00003 0.00002 1.80179 A33 1.91160 0.00003 -0.00003 0.00026 0.00022 1.91182 A34 2.08374 0.00000 -0.00004 0.00020 0.00018 2.08392 D1 -2.82617 0.00001 0.00046 0.00008 0.00054 -2.82563 D2 0.27586 0.00000 0.00054 0.00006 0.00060 0.27646 D3 -0.84030 0.00001 0.00051 0.00021 0.00071 -0.83958 D4 2.26173 0.00000 0.00059 0.00018 0.00077 2.26251 D5 1.28799 0.00000 0.00058 0.00022 0.00080 1.28879 D6 -1.89316 0.00000 0.00066 0.00019 0.00086 -1.89231 D7 1.10567 -0.00002 -0.00003 -0.00108 -0.00110 1.10457 D8 -3.07511 0.00001 0.00000 -0.00079 -0.00078 -3.07589 D9 -1.05223 -0.00002 -0.00014 -0.00119 -0.00133 -1.05356 D10 -0.08533 0.00000 0.00013 0.00011 0.00024 -0.08509 D11 3.08744 0.00000 0.00008 0.00013 0.00021 3.08765 D12 3.09555 0.00000 0.00005 0.00013 0.00018 3.09574 D13 -0.01487 0.00000 0.00000 0.00015 0.00016 -0.01471 D14 0.03743 0.00000 0.00003 -0.00048 -0.00045 0.03698 D15 -3.10243 0.00001 -0.00014 0.00042 0.00028 -3.10215 D16 3.13912 -0.00001 0.00012 -0.00050 -0.00039 3.13873 D17 -0.00074 0.00001 -0.00005 0.00040 0.00035 -0.00039 D18 0.70844 -0.00001 -0.00114 0.00008 -0.00105 0.70739 D19 2.83786 -0.00003 -0.00121 -0.00040 -0.00160 2.83625 D20 -1.41746 0.00000 -0.00120 0.00010 -0.00110 -1.41855 D21 -2.46458 0.00000 -0.00109 0.00006 -0.00102 -2.46560 D22 -0.33517 -0.00003 -0.00115 -0.00042 -0.00157 -0.33674 D23 1.69270 0.00000 -0.00115 0.00008 -0.00107 1.69164 D24 0.01756 -0.00001 0.00005 -0.00052 -0.00048 0.01708 D25 -3.13319 0.00001 -0.00007 0.00017 0.00010 -3.13309 D26 -3.09299 -0.00001 -0.00001 -0.00050 -0.00051 -3.09350 D27 0.03945 0.00000 -0.00012 0.00019 0.00006 0.03951 D28 -0.41516 0.00001 0.00136 -0.00066 0.00071 -0.41445 D29 -2.39716 -0.00002 0.00134 -0.00099 0.00035 -2.39681 D30 -2.59380 0.00004 0.00147 -0.00028 0.00119 -2.59261 D31 1.70739 0.00001 0.00145 -0.00062 0.00083 1.70823 D32 1.72378 -0.00001 0.00138 -0.00072 0.00066 1.72444 D33 -0.25821 -0.00004 0.00136 -0.00106 0.00030 -0.25791 D34 0.01381 -0.00001 0.00005 -0.00058 -0.00053 0.01328 D35 -3.13363 -0.00001 0.00009 -0.00072 -0.00063 -3.13426 D36 -3.12605 0.00001 -0.00012 0.00032 0.00020 -3.12585 D37 0.00969 0.00000 -0.00008 0.00018 0.00010 0.00979 D38 -0.00463 0.00001 -0.00005 0.00034 0.00030 -0.00433 D39 3.13531 0.00001 -0.00009 0.00060 0.00051 3.13582 D40 -3.13709 -0.00001 0.00007 -0.00035 -0.00028 -3.13737 D41 0.00285 0.00000 0.00002 -0.00009 -0.00007 0.00278 D42 -0.01115 0.00000 0.00000 0.00021 0.00021 -0.01094 D43 3.13629 0.00001 -0.00004 0.00035 0.00031 3.13660 D44 3.13210 0.00000 0.00004 -0.00004 0.00000 3.13210 D45 -0.00365 0.00000 0.00001 0.00010 0.00010 -0.00355 D46 -0.46758 0.00001 -0.00085 0.00116 0.00031 -0.46727 D47 1.43102 0.00002 -0.00075 0.00130 0.00056 1.43158 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003476 0.001800 NO RMS Displacement 0.000638 0.001200 YES Predicted change in Energy=-1.586236D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.840040 -2.207885 -0.723882 2 6 0 -7.058938 -0.931350 -0.591977 3 6 0 -7.749033 0.296112 -0.556229 4 6 0 -9.218470 0.341134 -0.755214 5 1 0 -5.132962 -1.906764 -0.482926 6 1 0 -7.263650 -3.107598 -0.427946 7 6 0 -5.664824 -0.956236 -0.457716 8 6 0 -7.026048 1.486385 -0.367219 9 6 0 -5.636923 1.453354 -0.237027 10 6 0 -4.953541 0.233173 -0.288581 11 1 0 -7.549228 2.440023 -0.329910 12 1 0 -5.082982 2.380611 -0.096183 13 1 0 -3.869681 0.210903 -0.191407 14 16 0 -10.116650 -1.027827 0.087518 15 8 0 -8.916104 -2.193896 0.222026 16 8 0 -11.099822 -1.449980 -0.913192 17 1 0 -9.662779 1.290694 -0.403116 18 1 0 -9.455039 0.304008 -1.842186 19 1 0 -8.241527 -2.356915 -1.744707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502351 0.000000 3 C 2.511253 1.408607 0.000000 4 C 2.898025 2.511860 1.483532 0.000000 5 H 2.734411 2.161645 3.420799 4.671034 0.000000 6 H 1.108732 2.192001 3.440538 3.977711 2.446396 7 C 2.523694 1.400786 2.433518 3.794743 1.089503 8 C 3.799661 2.428383 1.405411 2.503768 3.887239 9 C 4.300630 2.799095 2.429426 3.785899 3.406588 10 C 3.805276 2.425049 2.808981 4.291739 2.156222 11 H 4.673632 3.416903 2.165063 2.715251 4.975572 12 H 5.389774 3.888355 3.415348 4.657902 4.305073 13 H 4.679509 3.411240 3.897400 5.379998 2.483018 14 S 2.689584 3.133787 2.787980 1.841461 5.092650 15 O 1.432778 2.388658 2.857949 2.733642 3.858959 16 O 3.352080 4.086672 3.795266 2.602408 5.999766 17 H 3.957944 3.428284 2.162188 1.105915 5.545209 18 H 3.188798 2.971604 2.136400 1.113037 5.041373 19 H 1.107017 2.181636 2.948488 3.035289 3.384952 6 7 8 9 10 6 H 0.000000 7 C 2.680576 0.000000 8 C 4.600525 2.797770 0.000000 9 C 4.846130 2.419836 1.395604 0.000000 10 C 4.064084 1.396146 2.423223 1.399468 0.000000 11 H 5.555832 3.886115 1.088363 2.153846 3.407270 12 H 5.914881 3.406434 2.156062 1.089262 2.159921 13 H 4.752623 2.157701 3.408873 2.160766 1.088435 14 S 3.568020 4.485662 4.009971 5.131232 5.328158 15 O 1.996978 3.544668 4.178994 4.926072 4.674750 16 O 4.207063 5.476353 5.051332 6.223328 6.403117 17 H 5.010131 4.586427 2.644226 4.032562 4.827876 18 H 4.294335 4.227375 3.077912 4.298319 4.762582 19 H 1.803782 3.202756 4.259790 4.855431 4.431671 11 12 13 14 15 11 H 0.000000 12 H 2.478009 0.000000 13 H 4.304326 2.487730 0.000000 14 S 4.334961 6.081859 6.374706 0.000000 15 O 4.862734 5.976637 5.605387 1.679023 0.000000 16 O 5.298967 7.179365 7.453485 1.465012 2.571138 17 H 2.406951 4.717697 5.896673 2.412936 3.618106 18 H 3.237539 5.145453 5.824943 2.436242 3.284957 19 H 5.048915 5.927747 5.302779 2.939321 2.085585 16 17 18 19 16 O 0.000000 17 H 3.136329 0.000000 18 H 2.577754 1.757165 0.000000 19 H 3.111879 4.138220 2.926195 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 -0.426965 1.614459 0.371808 2 6 0 0.779266 0.731236 0.223548 3 6 0 0.605337 -0.665293 0.163300 4 6 0 -0.737500 -1.266816 0.352577 5 1 0 2.192394 2.365000 0.142362 6 1 0 -0.234378 2.670486 0.094310 7 6 0 2.060055 1.284467 0.098194 8 6 0 1.725079 -1.489689 -0.040981 9 6 0 2.998169 -0.930881 -0.162164 10 6 0 3.168653 0.456090 -0.086272 11 1 0 1.601945 -2.569600 -0.097246 12 1 0 3.861890 -1.576737 -0.314962 13 1 0 4.163305 0.888779 -0.176475 14 16 0 -2.087714 -0.325221 -0.472831 15 8 0 -1.418207 1.210760 -0.580725 16 8 0 -3.156887 -0.324443 0.528733 17 1 0 -0.789381 -2.307546 -0.017879 18 1 0 -0.969815 -1.341179 1.438557 19 1 0 -0.854335 1.582375 1.392500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255525 0.6885882 0.5673502 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1049821816 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 Reactant Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 -0.000012 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789677336023E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051329 0.000044508 0.000000715 2 6 -0.000062915 -0.000010939 0.000001872 3 6 0.000038411 -0.000025519 0.000002205 4 6 -0.000077647 0.000016047 -0.000063749 5 1 -0.000002256 0.000000631 -0.000008218 6 1 -0.000005611 -0.000013389 0.000007042 7 6 0.000021931 0.000007708 0.000019227 8 6 0.000015961 0.000011457 0.000009756 9 6 -0.000015298 0.000010635 -0.000000628 10 6 -0.000006930 -0.000026058 -0.000009472 11 1 -0.000002858 0.000002008 -0.000006123 12 1 0.000000298 -0.000000166 -0.000002011 13 1 -0.000000393 0.000000096 0.000000476 14 16 -0.000032838 0.000027145 -0.000023791 15 8 0.000033811 -0.000032017 0.000009864 16 8 0.000002476 0.000014728 0.000019798 17 1 0.000013912 -0.000013671 0.000027145 18 1 0.000028747 -0.000013818 0.000028434 19 1 -0.000000132 0.000000615 -0.000012542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077647 RMS 0.000023873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049260 RMS 0.000010838 Search for a local minimum. Step number 26 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 DE= -2.25D-07 DEPred=-1.59D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 4.89D-03 DXMaxT set to 1.37D+00 ITU= 0 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00110 0.00641 0.00813 0.01865 0.01967 Eigenvalues --- 0.02020 0.02129 0.02154 0.02193 0.02299 Eigenvalues --- 0.02607 0.04203 0.05866 0.06470 0.07651 Eigenvalues --- 0.08021 0.09847 0.11405 0.11973 0.12391 Eigenvalues --- 0.14181 0.15805 0.15978 0.16001 0.16024 Eigenvalues --- 0.18525 0.21558 0.21999 0.22356 0.22911 Eigenvalues --- 0.24539 0.25913 0.32237 0.33662 0.33688 Eigenvalues --- 0.33718 0.33785 0.36578 0.37257 0.38210 Eigenvalues --- 0.38378 0.39685 0.39789 0.40623 0.42342 Eigenvalues --- 0.44547 0.46224 0.46668 0.48493 0.54541 Eigenvalues --- 0.59629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.82316190D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32488 -0.21061 -0.12518 -0.04315 0.05406 Iteration 1 RMS(Cart)= 0.00032948 RMS(Int)= 0.00000681 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83903 -0.00005 -0.00011 -0.00007 -0.00018 2.83885 R2 2.09520 0.00001 0.00001 0.00004 0.00005 2.09525 R3 2.70756 0.00001 0.00000 0.00000 -0.00001 2.70755 R4 2.09196 0.00001 0.00003 0.00004 0.00007 2.09202 R5 2.66188 -0.00002 -0.00003 -0.00004 -0.00006 2.66182 R6 2.64710 0.00001 0.00006 0.00000 0.00007 2.64717 R7 2.80347 0.00003 0.00007 0.00004 0.00011 2.80358 R8 2.65584 0.00001 0.00001 0.00003 0.00004 2.65588 R9 3.47986 -0.00001 -0.00014 0.00011 -0.00002 3.47983 R10 2.08988 -0.00001 0.00001 -0.00003 -0.00002 2.08985 R11 2.10334 -0.00003 -0.00008 -0.00009 -0.00017 2.10317 R12 2.05886 0.00000 0.00001 -0.00001 0.00000 2.05886 R13 2.63833 -0.00002 -0.00003 -0.00003 -0.00006 2.63827 R14 2.63731 -0.00001 -0.00002 -0.00002 -0.00004 2.63727 R15 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R16 2.64461 0.00001 0.00002 0.00002 0.00004 2.64465 R17 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R18 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R19 3.17289 0.00005 0.00026 -0.00007 0.00019 3.17309 R20 2.76847 -0.00002 -0.00003 -0.00004 -0.00007 2.76840 A1 1.97772 0.00001 0.00010 0.00006 0.00015 1.97787 A2 1.90098 -0.00001 0.00009 0.00004 0.00014 1.90112 A3 1.96483 0.00000 0.00016 -0.00013 0.00003 1.96485 A4 1.79481 -0.00001 0.00001 -0.00013 -0.00012 1.79469 A5 1.90226 0.00000 -0.00030 0.00013 -0.00018 1.90208 A6 1.91529 0.00001 -0.00006 0.00004 -0.00003 1.91526 A7 2.08052 0.00002 0.00008 0.00005 0.00015 2.08067 A8 2.10687 -0.00002 -0.00004 -0.00005 -0.00011 2.10676 A9 2.09512 0.00000 -0.00004 0.00001 -0.00004 2.09508 A10 2.10400 0.00000 0.00000 -0.00002 0.00000 2.10400 A11 2.08219 0.00000 0.00003 0.00001 0.00004 2.08223 A12 2.09657 -0.00001 -0.00003 0.00001 -0.00004 2.09653 A13 1.98141 0.00000 -0.00010 -0.00006 -0.00013 1.98128 A14 1.96199 -0.00001 -0.00010 -0.00003 -0.00013 1.96186 A15 1.91824 -0.00001 -0.00007 0.00000 -0.00008 1.91817 A16 1.87197 0.00000 -0.00008 -0.00008 -0.00018 1.87179 A17 1.89490 0.00001 0.00012 0.00002 0.00014 1.89504 A18 1.82779 0.00002 0.00028 0.00016 0.00044 1.82823 A19 2.09339 0.00000 -0.00003 -0.00001 -0.00004 2.09335 A20 2.09846 0.00000 0.00002 -0.00001 0.00001 2.09847 A21 2.09134 0.00000 0.00001 0.00002 0.00003 2.09137 A22 2.09965 0.00000 0.00000 -0.00001 -0.00001 2.09964 A23 2.09371 0.00000 0.00000 -0.00002 -0.00002 2.09369 A24 2.08980 0.00000 0.00000 0.00003 0.00003 2.08983 A25 2.09815 0.00000 0.00000 -0.00001 -0.00001 2.09814 A26 2.09220 0.00000 0.00001 0.00000 0.00001 2.09222 A27 2.09283 0.00000 -0.00001 0.00001 0.00000 2.09283 A28 2.09263 0.00000 0.00000 0.00001 0.00001 2.09264 A29 2.09521 0.00000 0.00001 -0.00001 0.00000 2.09521 A30 2.09533 0.00000 -0.00001 0.00000 -0.00002 2.09532 A31 1.77644 -0.00001 0.00005 0.00002 0.00010 1.77654 A32 1.80179 0.00000 0.00003 0.00003 0.00005 1.80185 A33 1.91182 0.00001 0.00009 0.00011 0.00019 1.91201 A34 2.08392 0.00000 0.00003 0.00012 0.00017 2.08410 D1 -2.82563 0.00000 0.00001 -0.00004 -0.00003 -2.82566 D2 0.27646 0.00001 -0.00005 0.00021 0.00015 0.27661 D3 -0.83958 0.00000 0.00013 -0.00014 -0.00001 -0.83959 D4 2.26251 0.00000 0.00007 0.00011 0.00018 2.26268 D5 1.28879 0.00000 0.00022 -0.00015 0.00007 1.28886 D6 -1.89231 0.00000 0.00015 0.00010 0.00025 -1.89205 D7 1.10457 0.00000 -0.00049 -0.00034 -0.00082 1.10375 D8 -3.07589 0.00000 -0.00033 -0.00032 -0.00065 -3.07654 D9 -1.05356 0.00000 -0.00070 -0.00023 -0.00093 -1.05448 D10 -0.08509 0.00000 -0.00002 0.00028 0.00026 -0.08483 D11 3.08765 0.00000 -0.00003 0.00030 0.00027 3.08792 D12 3.09574 0.00000 0.00004 0.00003 0.00008 3.09582 D13 -0.01471 0.00000 0.00003 0.00006 0.00009 -0.01462 D14 0.03698 0.00000 0.00000 -0.00001 -0.00001 0.03697 D15 -3.10215 -0.00001 0.00015 -0.00043 -0.00028 -3.10243 D16 3.13873 0.00000 -0.00006 0.00024 0.00018 3.13892 D17 -0.00039 0.00000 0.00009 -0.00018 -0.00009 -0.00048 D18 0.70739 0.00000 0.00007 -0.00001 0.00008 0.70747 D19 2.83625 -0.00001 -0.00019 -0.00018 -0.00037 2.83589 D20 -1.41855 0.00000 0.00005 0.00000 0.00005 -1.41850 D21 -2.46560 0.00000 0.00009 -0.00003 0.00007 -2.46553 D22 -0.33674 -0.00001 -0.00018 -0.00021 -0.00038 -0.33712 D23 1.69164 0.00000 0.00006 -0.00002 0.00004 1.69168 D24 0.01708 0.00000 -0.00011 0.00009 -0.00003 0.01705 D25 -3.13309 0.00000 0.00002 -0.00023 -0.00021 -3.13330 D26 -3.09350 0.00000 -0.00013 0.00011 -0.00002 -3.09352 D27 0.03951 0.00000 0.00001 -0.00021 -0.00020 0.03931 D28 -0.41445 0.00000 -0.00027 -0.00036 -0.00063 -0.41509 D29 -2.39681 -0.00001 -0.00039 -0.00049 -0.00089 -2.39769 D30 -2.59261 0.00002 -0.00001 -0.00023 -0.00023 -2.59284 D31 1.70823 0.00000 -0.00013 -0.00036 -0.00049 1.70774 D32 1.72444 -0.00001 -0.00035 -0.00038 -0.00072 1.72372 D33 -0.25791 -0.00002 -0.00047 -0.00051 -0.00098 -0.25889 D34 0.01328 0.00000 -0.00013 0.00016 0.00003 0.01331 D35 -3.13426 0.00000 -0.00016 0.00020 0.00004 -3.13422 D36 -3.12585 0.00000 0.00001 -0.00026 -0.00025 -3.12610 D37 0.00979 0.00000 -0.00001 -0.00022 -0.00023 0.00956 D38 -0.00433 0.00000 0.00007 -0.00011 -0.00003 -0.00437 D39 3.13582 0.00000 0.00013 -0.00022 -0.00009 3.13572 D40 -3.13737 0.00000 -0.00006 0.00021 0.00014 -3.13722 D41 0.00278 0.00000 -0.00001 0.00010 0.00008 0.00287 D42 -0.01094 0.00000 0.00005 -0.00002 0.00003 -0.01091 D43 3.13660 0.00000 0.00007 -0.00005 0.00002 3.13662 D44 3.13210 0.00000 0.00000 0.00009 0.00009 3.13219 D45 -0.00355 0.00000 0.00002 0.00006 0.00008 -0.00347 D46 -0.46727 0.00001 0.00049 0.00052 0.00101 -0.46625 D47 1.43158 0.00001 0.00058 0.00060 0.00118 1.43276 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001507 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-5.782109D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5024 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1087 -DE/DX = 0.0 ! ! R3 R(1,15) 1.4328 -DE/DX = 0.0 ! ! R4 R(1,19) 1.107 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4086 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4835 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,14) 1.8415 -DE/DX = 0.0 ! ! R10 R(4,17) 1.1059 -DE/DX = 0.0 ! ! R11 R(4,18) 1.113 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,10) 1.3961 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3956 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0884 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3995 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0893 -DE/DX = 0.0 ! ! R18 R(10,13) 1.0884 -DE/DX = 0.0 ! ! R19 R(14,15) 1.679 -DE/DX = 0.0 ! ! R20 R(14,16) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3149 -DE/DX = 0.0 ! ! A2 A(2,1,15) 108.9181 -DE/DX = 0.0 ! ! A3 A(2,1,19) 112.5763 -DE/DX = 0.0 ! ! A4 A(6,1,15) 102.835 -DE/DX = 0.0 ! ! A5 A(6,1,19) 108.9916 -DE/DX = 0.0 ! ! A6 A(15,1,19) 109.7382 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.205 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7147 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.0416 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5506 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.3009 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.1244 -DE/DX = 0.0 ! ! A13 A(3,4,14) 113.5267 -DE/DX = 0.0 ! ! A14 A(3,4,17) 112.4138 -DE/DX = 0.0 ! ! A15 A(3,4,18) 109.9073 -DE/DX = 0.0 ! ! A16 A(14,4,17) 107.2562 -DE/DX = 0.0 ! ! A17 A(14,4,18) 108.5699 -DE/DX = 0.0 ! ! A18 A(17,4,18) 104.7245 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.9422 -DE/DX = 0.0 ! ! A20 A(2,7,10) 120.2326 -DE/DX = 0.0 ! ! A21 A(5,7,10) 119.825 -DE/DX = 0.0 ! ! A22 A(3,8,9) 120.301 -DE/DX = 0.0 ! ! A23 A(3,8,11) 119.9607 -DE/DX = 0.0 ! ! A24 A(9,8,11) 119.7365 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.2151 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.8744 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.9104 -DE/DX = 0.0 ! ! A28 A(7,10,9) 119.8986 -DE/DX = 0.0 ! ! A29 A(7,10,13) 120.0466 -DE/DX = 0.0 ! ! A30 A(9,10,13) 120.0538 -DE/DX = 0.0 ! ! A31 A(4,14,15) 101.7825 -DE/DX = 0.0 ! ! A32 A(4,14,16) 103.2351 -DE/DX = 0.0 ! ! A33 A(15,14,16) 109.5393 -DE/DX = 0.0 ! ! A34 A(1,15,14) 119.3999 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -161.8965 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 15.8399 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -48.1045 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 129.632 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 73.8424 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) -108.4211 -DE/DX = 0.0 ! ! D7 D(2,1,15,14) 63.2872 -DE/DX = 0.0 ! ! D8 D(6,1,15,14) -176.2357 -DE/DX = 0.0 ! ! D9 D(19,1,15,14) -60.3644 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -4.8754 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 176.9091 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) 177.3726 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) -0.8429 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) 2.1187 -DE/DX = 0.0 ! ! D15 D(1,2,7,10) -177.7401 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) 179.8363 -DE/DX = 0.0 ! ! D17 D(3,2,7,10) -0.0225 -DE/DX = 0.0 ! ! D18 D(2,3,4,14) 40.5306 -DE/DX = 0.0 ! ! D19 D(2,3,4,17) 162.5054 -DE/DX = 0.0 ! ! D20 D(2,3,4,18) -81.2771 -DE/DX = 0.0 ! ! D21 D(8,3,4,14) -141.2686 -DE/DX = 0.0 ! ! D22 D(8,3,4,17) -19.2938 -DE/DX = 0.0 ! ! D23 D(8,3,4,18) 96.9237 -DE/DX = 0.0 ! ! D24 D(2,3,8,9) 0.9787 -DE/DX = 0.0 ! ! D25 D(2,3,8,11) -179.5129 -DE/DX = 0.0 ! ! D26 D(4,3,8,9) -177.2446 -DE/DX = 0.0 ! ! D27 D(4,3,8,11) 2.2638 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) -23.7465 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -137.3269 -DE/DX = 0.0 ! ! D30 D(17,4,14,15) -148.5455 -DE/DX = 0.0 ! ! D31 D(17,4,14,16) 97.8742 -DE/DX = 0.0 ! ! D32 D(18,4,14,15) 98.8031 -DE/DX = 0.0 ! ! D33 D(18,4,14,16) -14.7773 -DE/DX = 0.0 ! ! D34 D(2,7,10,9) 0.7608 -DE/DX = 0.0 ! ! D35 D(2,7,10,13) -179.58 -DE/DX = 0.0 ! ! D36 D(5,7,10,9) -179.0981 -DE/DX = 0.0 ! ! D37 D(5,7,10,13) 0.561 -DE/DX = 0.0 ! ! D38 D(3,8,9,10) -0.2483 -DE/DX = 0.0 ! ! D39 D(3,8,9,12) 179.6691 -DE/DX = 0.0 ! ! D40 D(11,8,9,10) -179.7578 -DE/DX = 0.0 ! ! D41 D(11,8,9,12) 0.1596 -DE/DX = 0.0 ! ! D42 D(8,9,10,7) -0.6268 -DE/DX = 0.0 ! ! D43 D(8,9,10,13) 179.7141 -DE/DX = 0.0 ! ! D44 D(12,9,10,7) 179.4559 -DE/DX = 0.0 ! ! D45 D(12,9,10,13) -0.2032 -DE/DX = 0.0 ! ! D46 D(4,14,15,1) -26.7724 -DE/DX = 0.0 ! ! D47 D(16,14,15,1) 82.0233 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.840040 -2.207885 -0.723882 2 6 0 -7.058938 -0.931350 -0.591977 3 6 0 -7.749033 0.296112 -0.556229 4 6 0 -9.218470 0.341134 -0.755214 5 1 0 -5.132962 -1.906764 -0.482926 6 1 0 -7.263650 -3.107598 -0.427946 7 6 0 -5.664824 -0.956236 -0.457716 8 6 0 -7.026048 1.486385 -0.367219 9 6 0 -5.636923 1.453354 -0.237027 10 6 0 -4.953541 0.233173 -0.288581 11 1 0 -7.549228 2.440023 -0.329910 12 1 0 -5.082982 2.380611 -0.096183 13 1 0 -3.869681 0.210903 -0.191407 14 16 0 -10.116650 -1.027827 0.087518 15 8 0 -8.916104 -2.193896 0.222026 16 8 0 -11.099822 -1.449980 -0.913192 17 1 0 -9.662779 1.290694 -0.403116 18 1 0 -9.455039 0.304008 -1.842186 19 1 0 -8.241527 -2.356915 -1.744707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502351 0.000000 3 C 2.511253 1.408607 0.000000 4 C 2.898025 2.511860 1.483532 0.000000 5 H 2.734411 2.161645 3.420799 4.671034 0.000000 6 H 1.108732 2.192001 3.440538 3.977711 2.446396 7 C 2.523694 1.400786 2.433518 3.794743 1.089503 8 C 3.799661 2.428383 1.405411 2.503768 3.887239 9 C 4.300630 2.799095 2.429426 3.785899 3.406588 10 C 3.805276 2.425049 2.808981 4.291739 2.156222 11 H 4.673632 3.416903 2.165063 2.715251 4.975572 12 H 5.389774 3.888355 3.415348 4.657902 4.305073 13 H 4.679509 3.411240 3.897400 5.379998 2.483018 14 S 2.689584 3.133787 2.787980 1.841461 5.092650 15 O 1.432778 2.388658 2.857949 2.733642 3.858959 16 O 3.352080 4.086672 3.795266 2.602408 5.999766 17 H 3.957944 3.428284 2.162188 1.105915 5.545209 18 H 3.188798 2.971604 2.136400 1.113037 5.041373 19 H 1.107017 2.181636 2.948488 3.035289 3.384952 6 7 8 9 10 6 H 0.000000 7 C 2.680576 0.000000 8 C 4.600525 2.797770 0.000000 9 C 4.846130 2.419836 1.395604 0.000000 10 C 4.064084 1.396146 2.423223 1.399468 0.000000 11 H 5.555832 3.886115 1.088363 2.153846 3.407270 12 H 5.914881 3.406434 2.156062 1.089262 2.159921 13 H 4.752623 2.157701 3.408873 2.160766 1.088435 14 S 3.568020 4.485662 4.009971 5.131232 5.328158 15 O 1.996978 3.544668 4.178994 4.926072 4.674750 16 O 4.207063 5.476353 5.051332 6.223328 6.403117 17 H 5.010131 4.586427 2.644226 4.032562 4.827876 18 H 4.294335 4.227375 3.077912 4.298319 4.762582 19 H 1.803782 3.202756 4.259790 4.855431 4.431671 11 12 13 14 15 11 H 0.000000 12 H 2.478009 0.000000 13 H 4.304326 2.487730 0.000000 14 S 4.334961 6.081859 6.374706 0.000000 15 O 4.862734 5.976637 5.605387 1.679023 0.000000 16 O 5.298967 7.179365 7.453485 1.465012 2.571138 17 H 2.406951 4.717697 5.896673 2.412936 3.618106 18 H 3.237539 5.145453 5.824943 2.436242 3.284957 19 H 5.048915 5.927747 5.302779 2.939321 2.085585 16 17 18 19 16 O 0.000000 17 H 3.136329 0.000000 18 H 2.577754 1.757165 0.000000 19 H 3.111879 4.138220 2.926195 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 -0.426965 1.614459 0.371808 2 6 0 0.779266 0.731236 0.223548 3 6 0 0.605337 -0.665293 0.163300 4 6 0 -0.737500 -1.266816 0.352577 5 1 0 2.192394 2.365000 0.142362 6 1 0 -0.234378 2.670486 0.094310 7 6 0 2.060055 1.284467 0.098194 8 6 0 1.725079 -1.489689 -0.040981 9 6 0 2.998169 -0.930881 -0.162164 10 6 0 3.168653 0.456090 -0.086272 11 1 0 1.601945 -2.569600 -0.097246 12 1 0 3.861890 -1.576737 -0.314962 13 1 0 4.163305 0.888779 -0.176475 14 16 0 -2.087714 -0.325221 -0.472831 15 8 0 -1.418207 1.210760 -0.580725 16 8 0 -3.156887 -0.324443 0.528733 17 1 0 -0.789381 -2.307546 -0.017879 18 1 0 -0.969815 -1.341179 1.438557 19 1 0 -0.854335 1.582375 1.392500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255525 0.6885882 0.5673502 ********************************************************************** 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 -- -1.16078 -1.11123 -1.07099 -1.00380 -0.98287 Alpha occ. eigenvalues -- -0.91672 -0.87000 -0.80693 -0.78786 -0.71641 Alpha occ. eigenvalues -- -0.65331 -0.62093 -0.60930 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53560 -0.52807 -0.51841 -0.49441 Alpha occ. eigenvalues -- -0.47520 -0.46836 -0.45464 -0.44917 -0.40691 Alpha occ. eigenvalues -- -0.39930 -0.36564 -0.35813 -0.32693 Alpha virt. eigenvalues -- -0.00414 -0.00127 0.01081 0.03005 0.04474 Alpha virt. eigenvalues -- 0.08390 0.11188 0.12388 0.13386 0.15743 Alpha virt. eigenvalues -- 0.16470 0.16927 0.17407 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19066 0.19572 0.19954 0.20471 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21554 0.21826 0.22189 Alpha virt. eigenvalues -- 0.22959 0.23361 0.26547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.020756 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.100432 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904220 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.611987 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851097 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845426 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 4.125106 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.207600 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.111162 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.166735 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846419 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854129 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849143 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.779632 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558719 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703694 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.811366 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790813 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.861563 Mulliken charges: 1 1 C -0.020756 2 C -0.100432 3 C 0.095780 4 C -0.611987 5 H 0.148903 6 H 0.154574 7 C -0.125106 8 C -0.207600 9 C -0.111162 10 C -0.166735 11 H 0.153581 12 H 0.145871 13 H 0.150857 14 S 1.220368 15 O -0.558719 16 O -0.703694 17 H 0.188634 18 H 0.209187 19 H 0.138437 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.272254 2 C -0.100432 3 C 0.095780 4 C -0.214166 7 C 0.023796 8 C -0.054019 9 C 0.034708 10 C -0.015878 14 S 1.220368 15 O -0.558719 16 O -0.703694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9681 Y= -0.9242 Z= -0.8352 Tot= 4.1590 N-N= 3.411049821816D+02 E-N=-6.104278032103D+02 KE=-3.436855099720D+01 1|1| IMPERIAL COLLEGE-CHWS-292|FOpt|RPM6|ZDO|C8H8O2S1|EM2815|06-Mar-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-7.8400396518,-2.2078848672,-0.7238817139|C,-7.05 89384987,-0.9313504525,-0.5919769709|C,-7.7490332634,0.2961123794,-0.5 562286981|C,-9.2184703151,0.3411338646,-0.7552140884|H,-5.132962168,-1 .9067642245,-0.4829264669|H,-7.2636496787,-3.1075984167,-0.4279463203| C,-5.6648241131,-0.9562361827,-0.457715825|C,-7.0260480571,1.486385168 6,-0.367219349|C,-5.6369229891,1.4533541956,-0.2370265172|C,-4.9535409 275,0.23317303,-0.2885813416|H,-7.5492283091,2.4400231609,-0.329909641 4|H,-5.0829821483,2.3806107376,-0.0961832349|H,-3.86968135,0.210902916 3,-0.1914070083|S,-10.1166502239,-1.0278267876,0.0875183264|O,-8.91610 41799,-2.1938956399,0.2220256992|O,-11.0998216152,-1.4499797424,-0.913 1919523|H,-9.6627787688,1.2906938573,-0.4031160592|H,-9.455038636,0.30 40077184,-1.8421863261|H,-8.2415274464,-2.356914705,-1.7447065319||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0789677|RMSD=4.965e-009|RMSF=2.3 87e-005|Dipole=1.3052261,0.9330888,0.3211272|PG=C01 [X(C8H8O2S1)]||@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 7 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 13:48:14 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 Reactant Minimum.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-7.8400396518,-2.2078848672,-0.7238817139 C,0,-7.0589384987,-0.9313504525,-0.5919769709 C,0,-7.7490332634,0.2961123794,-0.5562286981 C,0,-9.2184703151,0.3411338646,-0.7552140884 H,0,-5.132962168,-1.9067642245,-0.4829264669 H,0,-7.2636496787,-3.1075984167,-0.4279463203 C,0,-5.6648241131,-0.9562361827,-0.457715825 C,0,-7.0260480571,1.4863851686,-0.367219349 C,0,-5.6369229891,1.4533541956,-0.2370265172 C,0,-4.9535409275,0.23317303,-0.2885813416 H,0,-7.5492283091,2.4400231609,-0.3299096414 H,0,-5.0829821483,2.3806107376,-0.0961832349 H,0,-3.86968135,0.2109029163,-0.1914070083 S,0,-10.1166502239,-1.0278267876,0.0875183264 O,0,-8.9161041799,-2.1938956399,0.2220256992 O,0,-11.0998216152,-1.4499797424,-0.9131919523 H,0,-9.6627787688,1.2906938573,-0.4031160592 H,0,-9.455038636,0.3040077184,-1.8421863261 H,0,-8.2415274464,-2.356914705,-1.7447065319 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5024 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.1087 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.4328 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.107 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4086 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4008 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4835 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4054 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.8415 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.1059 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.113 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.3961 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3956 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.0884 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.3995 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.0893 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.0884 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.679 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.3149 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 108.9181 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 112.5763 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 102.835 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 108.9916 calculate D2E/DX2 analytically ! ! A6 A(15,1,19) 109.7382 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.205 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.7147 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 120.0416 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.5506 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 119.3009 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 120.1244 calculate D2E/DX2 analytically ! ! A13 A(3,4,14) 113.5267 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 112.4138 calculate D2E/DX2 analytically ! ! A15 A(3,4,18) 109.9073 calculate D2E/DX2 analytically ! ! A16 A(14,4,17) 107.2562 calculate D2E/DX2 analytically ! ! A17 A(14,4,18) 108.5699 calculate D2E/DX2 analytically ! ! A18 A(17,4,18) 104.7245 calculate D2E/DX2 analytically ! ! A19 A(2,7,5) 119.9422 calculate D2E/DX2 analytically ! ! A20 A(2,7,10) 120.2326 calculate D2E/DX2 analytically ! ! A21 A(5,7,10) 119.825 calculate D2E/DX2 analytically ! ! A22 A(3,8,9) 120.301 calculate D2E/DX2 analytically ! ! A23 A(3,8,11) 119.9607 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 119.7365 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 120.2151 calculate D2E/DX2 analytically ! ! A26 A(8,9,12) 119.8744 calculate D2E/DX2 analytically ! ! A27 A(10,9,12) 119.9104 calculate D2E/DX2 analytically ! ! A28 A(7,10,9) 119.8986 calculate D2E/DX2 analytically ! ! A29 A(7,10,13) 120.0466 calculate D2E/DX2 analytically ! ! A30 A(9,10,13) 120.0538 calculate D2E/DX2 analytically ! ! A31 A(4,14,15) 101.7825 calculate D2E/DX2 analytically ! ! A32 A(4,14,16) 103.2351 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 109.5393 calculate D2E/DX2 analytically ! ! A34 A(1,15,14) 119.3999 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -161.8965 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 15.8399 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -48.1045 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 129.632 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 73.8424 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,7) -108.4211 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,14) 63.2872 calculate D2E/DX2 analytically ! ! D8 D(6,1,15,14) -176.2357 calculate D2E/DX2 analytically ! ! D9 D(19,1,15,14) -60.3644 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -4.8754 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) 176.9091 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) 177.3726 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) -0.8429 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,5) 2.1187 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,10) -177.7401 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,5) 179.8363 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,10) -0.0225 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,14) 40.5306 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,17) 162.5054 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,18) -81.2771 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,14) -141.2686 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,17) -19.2938 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,18) 96.9237 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,9) 0.9787 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,11) -179.5129 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,9) -177.2446 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,11) 2.2638 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) -23.7465 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) -137.3269 calculate D2E/DX2 analytically ! ! D30 D(17,4,14,15) -148.5455 calculate D2E/DX2 analytically ! ! D31 D(17,4,14,16) 97.8742 calculate D2E/DX2 analytically ! ! D32 D(18,4,14,15) 98.8031 calculate D2E/DX2 analytically ! ! D33 D(18,4,14,16) -14.7773 calculate D2E/DX2 analytically ! ! D34 D(2,7,10,9) 0.7608 calculate D2E/DX2 analytically ! ! D35 D(2,7,10,13) -179.58 calculate D2E/DX2 analytically ! ! D36 D(5,7,10,9) -179.0981 calculate D2E/DX2 analytically ! ! D37 D(5,7,10,13) 0.561 calculate D2E/DX2 analytically ! ! D38 D(3,8,9,10) -0.2483 calculate D2E/DX2 analytically ! ! D39 D(3,8,9,12) 179.6691 calculate D2E/DX2 analytically ! ! D40 D(11,8,9,10) -179.7578 calculate D2E/DX2 analytically ! ! D41 D(11,8,9,12) 0.1596 calculate D2E/DX2 analytically ! ! D42 D(8,9,10,7) -0.6268 calculate D2E/DX2 analytically ! ! D43 D(8,9,10,13) 179.7141 calculate D2E/DX2 analytically ! ! D44 D(12,9,10,7) 179.4559 calculate D2E/DX2 analytically ! ! D45 D(12,9,10,13) -0.2032 calculate D2E/DX2 analytically ! ! D46 D(4,14,15,1) -26.7724 calculate D2E/DX2 analytically ! ! D47 D(16,14,15,1) 82.0233 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 -7.840040 -2.207885 -0.723882 2 6 0 -7.058938 -0.931350 -0.591977 3 6 0 -7.749033 0.296112 -0.556229 4 6 0 -9.218470 0.341134 -0.755214 5 1 0 -5.132962 -1.906764 -0.482926 6 1 0 -7.263650 -3.107598 -0.427946 7 6 0 -5.664824 -0.956236 -0.457716 8 6 0 -7.026048 1.486385 -0.367219 9 6 0 -5.636923 1.453354 -0.237027 10 6 0 -4.953541 0.233173 -0.288581 11 1 0 -7.549228 2.440023 -0.329910 12 1 0 -5.082982 2.380611 -0.096183 13 1 0 -3.869681 0.210903 -0.191407 14 16 0 -10.116650 -1.027827 0.087518 15 8 0 -8.916104 -2.193896 0.222026 16 8 0 -11.099822 -1.449980 -0.913192 17 1 0 -9.662779 1.290694 -0.403116 18 1 0 -9.455039 0.304008 -1.842186 19 1 0 -8.241527 -2.356915 -1.744707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502351 0.000000 3 C 2.511253 1.408607 0.000000 4 C 2.898025 2.511860 1.483532 0.000000 5 H 2.734411 2.161645 3.420799 4.671034 0.000000 6 H 1.108732 2.192001 3.440538 3.977711 2.446396 7 C 2.523694 1.400786 2.433518 3.794743 1.089503 8 C 3.799661 2.428383 1.405411 2.503768 3.887239 9 C 4.300630 2.799095 2.429426 3.785899 3.406588 10 C 3.805276 2.425049 2.808981 4.291739 2.156222 11 H 4.673632 3.416903 2.165063 2.715251 4.975572 12 H 5.389774 3.888355 3.415348 4.657902 4.305073 13 H 4.679509 3.411240 3.897400 5.379998 2.483018 14 S 2.689584 3.133787 2.787980 1.841461 5.092650 15 O 1.432778 2.388658 2.857949 2.733642 3.858959 16 O 3.352080 4.086672 3.795266 2.602408 5.999766 17 H 3.957944 3.428284 2.162188 1.105915 5.545209 18 H 3.188798 2.971604 2.136400 1.113037 5.041373 19 H 1.107017 2.181636 2.948488 3.035289 3.384952 6 7 8 9 10 6 H 0.000000 7 C 2.680576 0.000000 8 C 4.600525 2.797770 0.000000 9 C 4.846130 2.419836 1.395604 0.000000 10 C 4.064084 1.396146 2.423223 1.399468 0.000000 11 H 5.555832 3.886115 1.088363 2.153846 3.407270 12 H 5.914881 3.406434 2.156062 1.089262 2.159921 13 H 4.752623 2.157701 3.408873 2.160766 1.088435 14 S 3.568020 4.485662 4.009971 5.131232 5.328158 15 O 1.996978 3.544668 4.178994 4.926072 4.674750 16 O 4.207063 5.476353 5.051332 6.223328 6.403117 17 H 5.010131 4.586427 2.644226 4.032562 4.827876 18 H 4.294335 4.227375 3.077912 4.298319 4.762582 19 H 1.803782 3.202756 4.259790 4.855431 4.431671 11 12 13 14 15 11 H 0.000000 12 H 2.478009 0.000000 13 H 4.304326 2.487730 0.000000 14 S 4.334961 6.081859 6.374706 0.000000 15 O 4.862734 5.976637 5.605387 1.679023 0.000000 16 O 5.298967 7.179365 7.453485 1.465012 2.571138 17 H 2.406951 4.717697 5.896673 2.412936 3.618106 18 H 3.237539 5.145453 5.824943 2.436242 3.284957 19 H 5.048915 5.927747 5.302779 2.939321 2.085585 16 17 18 19 16 O 0.000000 17 H 3.136329 0.000000 18 H 2.577754 1.757165 0.000000 19 H 3.111879 4.138220 2.926195 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 -0.426965 1.614459 0.371808 2 6 0 0.779266 0.731236 0.223548 3 6 0 0.605337 -0.665293 0.163300 4 6 0 -0.737500 -1.266816 0.352577 5 1 0 2.192394 2.365000 0.142362 6 1 0 -0.234378 2.670486 0.094310 7 6 0 2.060055 1.284467 0.098194 8 6 0 1.725079 -1.489689 -0.040981 9 6 0 2.998169 -0.930881 -0.162164 10 6 0 3.168653 0.456090 -0.086272 11 1 0 1.601945 -2.569600 -0.097246 12 1 0 3.861890 -1.576737 -0.314962 13 1 0 4.163305 0.888779 -0.176475 14 16 0 -2.087714 -0.325221 -0.472831 15 8 0 -1.418207 1.210760 -0.580725 16 8 0 -3.156887 -0.324443 0.528733 17 1 0 -0.789381 -2.307546 -0.017879 18 1 0 -0.969815 -1.341179 1.438557 19 1 0 -0.854335 1.582375 1.392500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255525 0.6885882 0.5673502 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1049821816 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\em2815\Desktop\Transition States Tutorial\M3 XSO2 PM6 Reactant Minimum.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=1902639. 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) = -0.789677335993E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.67D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.54D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.69D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.20D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16078 -1.11123 -1.07099 -1.00380 -0.98287 Alpha occ. eigenvalues -- -0.91672 -0.87000 -0.80693 -0.78786 -0.71641 Alpha occ. eigenvalues -- -0.65331 -0.62093 -0.60930 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53560 -0.52807 -0.51841 -0.49441 Alpha occ. eigenvalues -- -0.47520 -0.46836 -0.45464 -0.44917 -0.40691 Alpha occ. eigenvalues -- -0.39930 -0.36564 -0.35813 -0.32693 Alpha virt. eigenvalues -- -0.00414 -0.00127 0.01081 0.03005 0.04474 Alpha virt. eigenvalues -- 0.08390 0.11188 0.12388 0.13386 0.15743 Alpha virt. eigenvalues -- 0.16470 0.16927 0.17407 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19066 0.19572 0.19954 0.20471 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21554 0.21826 0.22189 Alpha virt. eigenvalues -- 0.22959 0.23361 0.26547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.020756 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.100432 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904220 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.611987 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851097 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845426 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 4.125106 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.207600 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.111162 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.166735 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846419 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854129 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849143 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.779632 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558719 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703694 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.811366 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790813 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.861563 Mulliken charges: 1 1 C -0.020756 2 C -0.100432 3 C 0.095780 4 C -0.611987 5 H 0.148903 6 H 0.154574 7 C -0.125106 8 C -0.207600 9 C -0.111162 10 C -0.166735 11 H 0.153581 12 H 0.145871 13 H 0.150857 14 S 1.220368 15 O -0.558719 16 O -0.703694 17 H 0.188634 18 H 0.209187 19 H 0.138437 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.272254 2 C -0.100432 3 C 0.095780 4 C -0.214166 7 C 0.023796 8 C -0.054019 9 C 0.034708 10 C -0.015878 14 S 1.220368 15 O -0.558719 16 O -0.703694 APT charges: 1 1 C 0.101604 2 C -0.146026 3 C 0.210425 4 C -0.821134 5 H 0.173431 6 H 0.129591 7 C -0.105640 8 C -0.271653 9 C -0.104349 10 C -0.263784 11 H 0.180906 12 H 0.181968 13 H 0.194148 14 S 1.587619 15 O -0.760337 16 O -0.817132 17 H 0.214078 18 H 0.207836 19 H 0.108425 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.339620 2 C -0.146026 3 C 0.210425 4 C -0.399220 7 C 0.067792 8 C -0.090747 9 C 0.077619 10 C -0.069636 14 S 1.587619 15 O -0.760337 16 O -0.817132 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9681 Y= -0.9242 Z= -0.8352 Tot= 4.1590 N-N= 3.411049821816D+02 E-N=-6.104278031819D+02 KE=-3.436855099750D+01 Exact polarizability: 142.003 3.471 102.847 -8.209 -0.297 38.584 Approx polarizability: 106.371 5.811 95.481 -10.287 -0.271 30.867 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 --- -1.8358 -0.5590 -0.0702 0.2661 1.2564 1.8512 Low frequencies --- 46.1746 115.6959 147.1310 Diagonal vibrational polarizability: 36.9179330 35.3814823 54.0620840 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 -- 46.1743 115.6959 147.1310 Red. masses -- 5.4263 4.9220 3.6125 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5133 3.4758 5.3488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.14 -0.06 -0.03 -0.01 -0.07 -0.10 0.16 2 6 -0.02 -0.02 -0.06 -0.02 0.00 0.14 -0.04 -0.05 0.08 3 6 0.00 -0.02 -0.13 -0.02 0.00 0.06 0.00 -0.06 0.09 4 6 0.01 -0.09 -0.25 -0.01 0.01 0.18 -0.01 -0.09 -0.09 5 1 -0.03 0.00 0.16 -0.02 0.00 0.36 -0.15 0.02 -0.19 6 1 -0.01 -0.02 -0.20 -0.06 -0.03 0.00 -0.09 -0.04 0.39 7 6 -0.01 0.00 0.10 -0.02 0.01 0.20 -0.09 0.01 -0.10 8 6 0.03 0.01 -0.05 -0.04 0.02 -0.16 0.04 -0.02 0.16 9 6 0.04 0.02 0.11 -0.06 0.05 -0.21 0.00 0.04 0.03 10 6 0.02 0.02 0.19 -0.04 0.03 0.03 -0.07 0.06 -0.17 11 1 0.05 0.01 -0.12 -0.05 0.03 -0.31 0.10 -0.03 0.28 12 1 0.06 0.04 0.17 -0.08 0.07 -0.42 0.03 0.07 0.05 13 1 0.02 0.04 0.32 -0.04 0.04 0.06 -0.11 0.11 -0.36 14 16 -0.09 0.01 0.04 0.04 -0.08 0.01 0.02 0.02 -0.05 15 8 -0.01 -0.05 -0.15 0.13 -0.12 -0.19 0.08 -0.01 -0.04 16 8 0.14 0.12 0.29 0.03 0.20 0.00 0.09 0.17 0.02 17 1 0.05 -0.01 -0.49 -0.02 -0.05 0.36 0.03 -0.03 -0.27 18 1 0.06 -0.34 -0.25 0.00 0.20 0.19 -0.10 -0.26 -0.12 19 1 -0.05 0.05 -0.15 -0.23 -0.03 -0.08 -0.17 -0.32 0.11 4 5 6 A A A Frequencies -- 236.7441 270.8190 296.6576 Red. masses -- 3.8947 4.8883 5.1614 Frc consts -- 0.1286 0.2112 0.2676 IR Inten -- 13.4490 3.1868 19.9485 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 -0.09 0.09 0.00 -0.07 -0.03 -0.12 0.13 2 6 -0.02 0.04 0.14 0.08 -0.03 0.06 0.11 0.08 0.03 3 6 -0.04 0.05 0.15 0.05 -0.03 0.05 0.02 0.09 -0.02 4 6 -0.02 -0.02 -0.08 0.01 -0.06 -0.10 -0.03 0.17 -0.01 5 1 0.07 -0.03 0.23 0.05 0.00 0.21 0.15 0.04 -0.10 6 1 0.11 0.06 -0.31 0.12 -0.06 -0.29 -0.19 -0.02 0.46 7 6 0.01 -0.01 0.13 0.08 0.00 0.10 0.11 0.05 -0.05 8 6 -0.07 0.00 0.13 0.12 0.03 0.10 -0.02 0.04 -0.01 9 6 -0.08 -0.03 -0.12 0.09 0.06 -0.08 0.01 -0.02 0.05 10 6 -0.05 -0.04 -0.11 0.09 0.06 -0.09 0.08 -0.02 -0.03 11 1 -0.10 0.00 0.24 0.17 0.02 0.20 -0.07 0.05 -0.03 12 1 -0.13 -0.05 -0.31 0.08 0.07 -0.20 -0.01 -0.07 0.13 13 1 -0.05 -0.06 -0.29 0.06 0.09 -0.22 0.10 -0.07 -0.06 14 16 0.02 0.05 -0.03 -0.12 -0.01 0.08 -0.15 0.06 -0.01 15 8 0.04 0.02 -0.07 0.04 -0.10 0.04 0.21 -0.13 -0.16 16 8 0.11 -0.21 0.07 -0.30 0.10 -0.12 -0.07 -0.19 0.08 17 1 0.05 0.04 -0.27 0.07 0.04 -0.42 -0.04 0.14 0.10 18 1 -0.14 -0.24 -0.12 0.04 -0.37 -0.13 -0.03 0.29 0.00 19 1 -0.05 0.37 -0.12 0.13 0.21 -0.06 -0.17 -0.49 0.05 7 8 9 A A A Frequencies -- 341.1303 351.4544 431.1953 Red. masses -- 3.8767 4.5268 3.4663 Frc consts -- 0.2658 0.3294 0.3797 IR Inten -- 7.6016 13.1043 39.4588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.11 0.07 0.08 0.06 -0.02 -0.13 -0.03 0.01 2 6 0.03 0.16 0.05 -0.06 -0.11 0.06 -0.05 0.07 -0.14 3 6 -0.06 0.18 0.01 -0.04 -0.11 0.04 0.04 0.05 -0.07 4 6 0.03 -0.08 -0.09 -0.03 -0.12 0.05 0.10 -0.02 0.00 5 1 0.16 0.05 -0.26 -0.26 0.03 -0.40 0.08 -0.03 0.21 6 1 -0.13 0.10 -0.02 0.23 0.01 -0.12 -0.20 0.08 0.41 7 6 0.07 0.05 -0.10 -0.14 0.00 -0.15 -0.01 -0.01 0.05 8 6 -0.16 0.08 -0.07 0.00 -0.02 -0.15 0.00 -0.03 0.08 9 6 -0.10 -0.06 0.07 -0.01 0.07 0.08 -0.01 -0.06 -0.07 10 6 0.00 -0.07 0.01 -0.07 0.07 0.07 -0.04 -0.07 0.03 11 1 -0.29 0.10 -0.20 0.05 -0.01 -0.42 -0.03 -0.04 0.30 12 1 -0.15 -0.15 0.19 0.04 0.11 0.19 -0.02 -0.05 -0.17 13 1 0.04 -0.17 0.02 -0.08 0.12 0.16 -0.02 -0.07 0.12 14 16 0.05 -0.11 0.03 0.06 0.11 0.11 0.09 0.03 0.13 15 8 0.08 -0.11 0.07 0.19 0.00 -0.09 -0.02 0.10 -0.15 16 8 -0.02 0.07 -0.05 -0.08 -0.11 -0.05 -0.08 -0.03 -0.06 17 1 0.23 0.00 -0.38 -0.11 -0.05 -0.15 0.09 0.06 -0.27 18 1 0.06 -0.42 -0.12 -0.03 -0.30 0.03 0.23 -0.31 0.00 19 1 -0.01 0.12 0.07 -0.01 0.23 -0.06 -0.18 -0.41 -0.01 10 11 12 A A A Frequencies -- 445.6607 468.6370 558.3256 Red. masses -- 3.0379 3.5946 4.0345 Frc consts -- 0.3555 0.4651 0.7410 IR Inten -- 9.8862 0.2468 5.8740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 2 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 3 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 4 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 5 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 6 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 7 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 8 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 9 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 10 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 11 1 -0.01 0.04 -0.21 -0.02 0.02 -0.43 -0.04 0.15 -0.26 12 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 13 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 14 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 15 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 16 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 17 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 18 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 19 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 13 14 15 A A A Frequencies -- 578.4754 643.6442 692.2074 Red. masses -- 5.4978 7.6981 4.5249 Frc consts -- 1.0840 1.8790 1.2774 IR Inten -- 5.6422 72.1647 23.7672 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.19 -0.11 -0.13 -0.11 -0.06 -0.06 -0.14 -0.04 2 6 0.18 -0.03 0.01 -0.05 0.04 -0.16 0.06 -0.06 0.28 3 6 0.14 -0.02 0.13 0.00 0.02 0.10 -0.08 -0.01 -0.21 4 6 0.09 0.11 -0.04 0.02 -0.01 0.08 -0.08 0.10 -0.11 5 1 0.01 0.27 0.00 0.06 -0.05 0.32 -0.07 0.00 -0.50 6 1 0.09 -0.17 -0.03 -0.46 -0.12 -0.31 0.07 -0.20 -0.21 7 6 0.05 0.28 0.05 0.00 -0.03 0.05 0.05 -0.04 -0.06 8 6 -0.08 -0.25 -0.06 0.00 0.06 -0.05 -0.06 0.02 0.08 9 6 -0.22 0.02 0.08 0.05 -0.03 0.03 -0.09 0.08 -0.03 10 6 -0.17 0.06 -0.01 0.00 -0.03 -0.05 0.14 0.04 0.05 11 1 -0.11 -0.22 -0.33 -0.05 0.07 -0.15 0.03 0.00 0.30 12 1 -0.11 0.15 0.10 0.04 -0.07 0.17 -0.16 -0.01 -0.18 13 1 -0.09 -0.15 -0.20 -0.01 0.01 -0.08 0.16 -0.02 0.03 14 16 0.02 0.00 0.02 0.09 0.25 -0.01 0.10 0.03 0.07 15 8 -0.09 0.02 -0.01 -0.13 -0.44 0.12 -0.12 -0.06 -0.03 16 8 -0.01 0.01 -0.01 0.07 0.02 -0.05 0.01 0.00 -0.03 17 1 0.11 0.16 -0.24 -0.03 0.09 -0.17 -0.25 0.04 0.05 18 1 0.04 -0.10 -0.06 -0.12 -0.20 0.01 0.14 0.22 -0.03 19 1 0.15 -0.26 -0.07 0.01 -0.09 0.00 -0.21 0.08 -0.10 16 17 18 A A A Frequencies -- 742.8355 798.4060 830.9891 Red. masses -- 4.8007 1.2223 5.2369 Frc consts -- 1.5608 0.4591 2.1307 IR Inten -- 26.7424 50.0010 8.1570 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.01 0.01 -0.02 0.14 -0.19 -0.09 2 6 -0.07 -0.06 -0.14 0.00 0.01 -0.04 0.07 -0.02 0.08 3 6 -0.01 -0.03 0.14 -0.01 0.00 -0.02 -0.10 0.08 -0.06 4 6 -0.20 0.37 -0.16 0.01 -0.05 -0.03 -0.11 0.00 0.05 5 1 -0.14 -0.11 0.14 -0.03 0.02 -0.34 0.02 0.14 -0.22 6 1 0.02 0.02 0.08 -0.07 0.05 0.08 0.21 -0.18 -0.04 7 6 -0.08 -0.12 0.03 0.00 0.00 0.05 -0.06 0.15 0.03 8 6 0.01 0.04 -0.01 0.00 0.01 0.05 0.05 0.27 -0.01 9 6 0.05 0.02 0.03 0.02 -0.01 0.06 0.22 -0.17 -0.06 10 6 0.01 0.01 -0.01 -0.01 -0.01 0.06 -0.27 -0.12 0.04 11 1 -0.01 0.06 -0.35 -0.06 0.04 -0.40 -0.12 0.25 0.28 12 1 0.02 0.01 -0.08 -0.06 0.03 -0.54 0.23 -0.13 0.05 13 1 -0.07 0.15 -0.11 -0.08 0.04 -0.55 -0.31 0.02 0.02 14 16 0.09 -0.10 0.06 0.00 0.01 0.01 0.01 -0.01 0.00 15 8 0.06 -0.01 0.02 0.01 -0.01 0.01 -0.01 0.03 0.01 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 17 1 -0.20 0.39 -0.39 -0.01 -0.11 0.18 -0.07 0.05 -0.12 18 1 -0.25 0.05 -0.16 0.04 0.15 0.00 -0.09 -0.19 0.03 19 1 0.13 -0.08 0.04 0.05 -0.10 0.01 0.20 -0.20 -0.05 19 20 21 A A A Frequencies -- 862.8005 881.2654 902.3495 Red. masses -- 1.7941 2.9471 1.4704 Frc consts -- 0.7869 1.3485 0.7054 IR Inten -- 82.7974 5.0313 11.7452 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.08 -0.15 -0.02 -0.03 -0.02 0.04 2 6 -0.02 -0.03 -0.01 -0.06 -0.07 0.00 0.02 0.00 0.02 3 6 0.00 0.03 -0.08 0.01 0.10 0.04 -0.02 0.00 -0.07 4 6 0.05 0.09 0.17 0.22 0.02 -0.06 -0.04 0.01 0.06 5 1 -0.11 -0.04 -0.25 -0.18 -0.15 0.27 0.11 0.01 0.53 6 1 0.08 -0.05 -0.07 0.30 -0.19 -0.10 0.09 -0.07 -0.13 7 6 -0.02 -0.07 0.03 -0.08 -0.16 -0.04 0.02 0.05 -0.10 8 6 -0.01 -0.01 -0.03 -0.06 0.14 0.06 0.03 -0.01 0.09 9 6 -0.03 0.02 0.02 -0.09 0.02 0.02 0.03 -0.02 0.06 10 6 0.03 0.02 0.05 -0.02 0.01 -0.03 -0.01 0.00 -0.04 11 1 0.01 -0.02 0.19 -0.23 0.17 -0.21 -0.06 0.03 -0.54 12 1 -0.05 0.03 -0.15 -0.18 -0.09 -0.04 -0.01 0.03 -0.41 13 1 -0.03 0.07 -0.35 -0.03 0.07 0.20 0.04 -0.05 0.24 14 16 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 -0.01 15 8 0.01 0.00 0.01 0.02 0.02 0.01 -0.01 0.01 -0.01 16 8 0.04 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 17 1 0.07 0.29 -0.49 0.42 -0.06 0.17 -0.11 0.07 -0.13 18 1 0.21 -0.51 0.11 0.24 0.27 -0.02 0.08 -0.19 0.05 19 1 0.03 0.07 0.03 0.10 0.00 -0.01 -0.09 0.18 0.00 22 23 24 A A A Frequencies -- 949.1212 971.5979 984.8570 Red. masses -- 1.5613 1.7184 1.7035 Frc consts -- 0.8287 0.9558 0.9735 IR Inten -- 8.8042 6.7474 0.6971 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 -0.07 0.08 0.08 -0.10 0.03 0.02 -0.03 2 6 0.01 0.01 0.04 0.01 0.01 0.11 0.01 0.00 0.05 3 6 0.00 -0.01 -0.05 0.00 -0.01 0.00 0.00 -0.01 -0.02 4 6 0.01 0.01 0.03 0.01 0.01 0.00 0.00 0.00 0.01 5 1 -0.08 -0.01 -0.37 0.01 -0.06 0.40 0.04 -0.03 0.40 6 1 -0.20 0.16 0.23 -0.24 0.21 0.33 -0.07 0.06 0.10 7 6 -0.02 -0.04 0.08 -0.05 -0.04 -0.09 -0.02 0.00 -0.10 8 6 0.00 -0.02 0.11 -0.02 0.00 -0.08 0.01 -0.01 0.08 9 6 -0.01 0.02 -0.05 0.01 0.01 0.09 -0.02 0.02 -0.14 10 6 -0.01 0.00 -0.09 -0.01 -0.01 0.00 0.01 -0.01 0.15 11 1 -0.03 0.02 -0.47 0.07 -0.03 0.35 -0.02 0.02 -0.28 12 1 0.03 0.00 0.24 -0.05 0.05 -0.43 0.07 -0.03 0.55 13 1 0.03 0.02 0.46 -0.04 0.07 0.03 -0.08 0.06 -0.57 14 16 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 15 8 -0.01 -0.02 0.02 -0.02 -0.03 0.02 -0.01 -0.01 0.01 16 8 0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 17 1 -0.08 0.05 -0.08 0.01 0.01 -0.02 -0.04 0.01 -0.02 18 1 0.17 -0.11 0.05 0.01 0.00 0.00 0.07 -0.03 0.02 19 1 0.13 -0.33 -0.02 0.13 -0.46 -0.05 0.03 -0.14 -0.02 25 26 27 A A A Frequencies -- 1048.1942 1067.9618 1084.6877 Red. masses -- 1.8506 6.4481 2.4092 Frc consts -- 1.1980 4.3330 1.6700 IR Inten -- 79.7985 150.4460 78.4989 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.02 -0.03 -0.07 -0.01 -0.16 -0.10 -0.13 2 6 -0.04 -0.06 0.01 0.07 0.11 0.02 0.02 0.06 0.04 3 6 -0.05 0.08 -0.06 0.08 -0.10 -0.02 0.02 0.00 -0.06 4 6 -0.01 0.02 0.03 0.04 -0.01 0.03 -0.03 0.01 0.03 5 1 -0.15 0.01 -0.02 0.24 -0.06 0.00 0.08 -0.03 0.01 6 1 0.10 0.04 0.15 -0.36 -0.05 -0.34 -0.33 -0.05 -0.23 7 6 0.06 -0.02 0.00 -0.12 -0.01 0.01 -0.04 -0.01 -0.01 8 6 0.08 -0.04 0.01 -0.11 0.03 0.02 -0.03 -0.05 0.01 9 6 -0.03 -0.06 -0.01 0.03 0.11 0.01 0.02 0.03 0.00 10 6 -0.02 0.07 0.01 0.03 -0.11 -0.01 0.03 -0.03 -0.01 11 1 -0.09 -0.02 -0.08 0.21 0.00 -0.04 0.11 -0.05 -0.07 12 1 0.13 0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 -0.01 13 1 0.03 -0.05 0.00 -0.11 0.21 0.03 -0.03 0.11 0.02 14 16 0.05 0.01 -0.03 0.15 0.00 -0.15 -0.03 0.00 0.03 15 8 -0.04 -0.03 -0.02 0.04 0.04 0.01 0.13 0.08 0.09 16 8 -0.09 0.00 0.07 -0.32 0.00 0.29 0.05 0.00 -0.05 17 1 0.60 -0.03 0.04 -0.20 0.03 -0.10 0.52 -0.04 0.06 18 1 -0.65 -0.06 -0.12 0.10 -0.11 0.03 -0.59 -0.06 -0.11 19 1 -0.09 -0.09 -0.04 0.29 0.03 0.12 0.21 -0.01 0.04 28 29 30 A A A Frequencies -- 1104.0451 1131.4045 1150.4621 Red. masses -- 2.5022 1.3019 1.4232 Frc consts -- 1.7970 0.9819 1.1099 IR Inten -- 7.1208 20.6174 8.3819 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.04 0.12 -0.03 -0.01 -0.09 -0.01 -0.02 0.00 2 6 0.07 0.07 -0.02 -0.01 0.02 -0.02 -0.03 0.01 0.01 3 6 0.02 -0.11 -0.05 0.01 -0.01 0.00 -0.02 0.03 0.01 4 6 0.04 0.03 0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 5 1 0.39 -0.06 -0.07 0.18 -0.02 -0.03 0.46 -0.13 -0.06 6 1 0.21 -0.02 0.04 0.48 0.01 0.34 -0.07 -0.02 -0.08 7 6 -0.09 0.00 0.02 -0.01 0.00 0.00 0.05 -0.08 -0.01 8 6 -0.08 0.03 0.03 -0.01 0.01 0.00 0.06 0.04 -0.01 9 6 0.02 0.11 0.01 -0.01 0.03 0.00 -0.08 0.06 0.01 10 6 -0.02 -0.12 -0.01 0.00 -0.02 0.00 -0.09 -0.03 0.01 11 1 0.43 -0.02 -0.11 0.13 0.00 -0.02 0.40 0.00 -0.04 12 1 -0.15 -0.12 0.00 -0.03 -0.01 0.00 0.27 0.51 0.00 13 1 -0.12 0.14 0.02 0.01 -0.05 -0.01 0.08 -0.41 -0.03 14 16 -0.02 0.00 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 15 8 -0.10 -0.04 -0.09 0.04 -0.01 0.09 0.01 0.01 0.00 16 8 0.05 0.00 -0.05 -0.02 0.00 0.02 0.00 0.00 0.00 17 1 0.34 0.01 -0.03 0.00 0.01 -0.01 -0.03 -0.01 0.03 18 1 -0.50 0.01 -0.11 0.04 -0.03 0.01 0.12 -0.02 0.03 19 1 -0.09 0.10 0.01 -0.68 -0.01 -0.34 0.15 -0.03 0.07 31 32 33 A A A Frequencies -- 1156.8366 1199.9768 1236.7569 Red. masses -- 1.4211 1.1318 1.2293 Frc consts -- 1.1205 0.9602 1.1079 IR Inten -- 9.0771 54.9270 25.8378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.01 0.00 0.01 0.01 0.03 -0.01 0.01 2 6 0.00 -0.09 0.00 0.01 -0.01 0.00 0.01 0.04 0.00 3 6 -0.02 -0.07 -0.01 -0.02 0.00 0.02 0.06 -0.02 -0.02 4 6 0.05 0.03 0.00 -0.06 0.06 -0.04 0.03 0.02 -0.01 5 1 -0.32 0.10 0.05 -0.05 0.01 0.01 -0.30 0.02 0.04 6 1 -0.15 0.07 0.03 0.01 -0.01 -0.03 0.03 -0.01 -0.02 7 6 0.01 0.07 0.00 0.00 0.01 0.00 -0.07 0.00 0.01 8 6 0.03 0.09 0.00 -0.01 -0.01 -0.01 -0.04 0.01 0.01 9 6 -0.03 -0.01 0.00 0.01 -0.01 0.00 0.03 0.05 0.00 10 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.03 -0.04 -0.01 11 1 0.40 0.04 -0.05 0.20 -0.03 0.00 -0.37 0.05 0.04 12 1 -0.29 -0.37 0.01 -0.04 -0.08 0.00 0.20 0.28 -0.01 13 1 0.23 -0.59 -0.07 -0.03 0.08 0.01 0.22 -0.50 -0.06 14 16 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 15 8 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.14 0.05 -0.10 0.34 -0.19 0.56 -0.26 -0.07 0.26 18 1 -0.02 0.08 -0.01 0.37 -0.57 0.02 -0.26 -0.33 -0.09 19 1 0.03 0.00 0.02 0.00 -0.02 0.01 -0.06 0.00 -0.03 34 35 36 A A A Frequencies -- 1245.9114 1265.1528 1268.5686 Red. masses -- 1.2918 1.2162 1.1281 Frc consts -- 1.1815 1.1470 1.0696 IR Inten -- 29.7946 18.2913 25.8768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.05 0.01 0.04 -0.04 0.06 0.03 2 6 -0.08 0.02 0.02 0.03 -0.02 -0.02 -0.01 0.02 0.01 3 6 0.06 0.05 -0.02 -0.01 0.02 0.00 0.01 0.01 0.00 4 6 0.02 0.00 0.00 0.05 0.01 -0.01 -0.04 -0.02 0.00 5 1 0.29 -0.04 -0.04 -0.13 -0.01 0.00 -0.04 0.02 0.00 6 1 0.27 -0.05 0.05 -0.40 -0.03 -0.47 0.44 -0.17 -0.48 7 6 0.01 -0.01 0.00 0.04 -0.03 0.00 -0.03 0.01 0.00 8 6 0.08 -0.01 -0.01 0.02 0.02 0.00 -0.01 -0.02 0.00 9 6 -0.04 -0.01 0.00 -0.04 -0.02 0.00 0.02 0.01 0.00 10 6 -0.01 0.05 0.00 -0.04 0.00 0.01 0.02 0.00 0.00 11 1 0.07 -0.01 -0.01 0.17 0.00 -0.03 0.01 -0.02 0.00 12 1 -0.34 -0.42 0.01 -0.05 -0.03 0.00 0.02 0.01 0.00 13 1 0.00 0.01 0.00 -0.12 0.20 0.02 0.07 -0.11 -0.02 14 16 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 15 8 0.00 -0.01 0.00 0.02 0.03 0.02 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 -0.45 -0.04 0.21 -0.28 -0.01 0.09 0.14 0.01 -0.10 18 1 -0.31 -0.26 -0.09 -0.18 -0.11 -0.06 0.10 0.13 0.04 19 1 0.27 -0.11 0.10 -0.50 -0.26 -0.21 0.05 -0.67 0.03 37 38 39 A A A Frequencies -- 1272.8480 1294.1117 1354.1419 Red. masses -- 1.8517 1.5685 4.1420 Frc consts -- 1.7675 1.5476 4.4750 IR Inten -- 24.7696 39.5870 5.3966 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 2 6 -0.05 0.16 0.01 -0.09 0.03 0.00 0.20 -0.03 -0.02 3 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 -0.04 4 6 -0.09 -0.06 0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.02 5 1 -0.63 0.05 0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 6 1 0.04 -0.03 0.07 -0.40 0.02 -0.16 0.07 0.03 0.07 7 6 -0.02 -0.04 0.00 -0.06 0.01 0.01 0.08 -0.15 -0.02 8 6 0.00 -0.07 0.00 0.05 -0.03 -0.01 0.14 0.09 -0.01 9 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 0.02 10 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 0.01 11 1 0.65 -0.12 -0.09 -0.34 0.01 0.04 -0.44 0.15 0.07 12 1 -0.01 -0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 13 1 0.05 -0.09 -0.01 0.17 -0.33 -0.04 -0.22 0.09 0.03 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 17 1 -0.07 0.00 -0.10 0.30 -0.01 -0.08 0.17 -0.05 -0.03 18 1 0.05 0.14 0.05 0.19 0.09 0.07 0.05 0.03 0.05 19 1 0.00 0.14 -0.02 -0.27 0.01 -0.13 -0.01 0.09 0.03 40 41 42 A A A Frequencies -- 1490.1619 1532.3360 1638.7189 Red. masses -- 4.9331 5.0441 10.4088 Frc consts -- 6.4542 6.9782 16.4688 IR Inten -- 14.6730 39.0121 3.9968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.01 -0.04 0.06 0.02 0.00 0.03 0.00 2 6 0.26 0.04 -0.03 0.16 -0.23 -0.03 -0.04 -0.38 -0.02 3 6 -0.23 0.11 0.04 0.25 0.20 -0.03 -0.13 0.47 0.05 4 6 0.08 0.00 -0.01 -0.09 -0.06 0.01 0.01 -0.03 -0.01 5 1 0.05 -0.16 -0.01 0.46 -0.10 -0.06 0.10 0.09 0.00 6 1 0.07 -0.01 0.04 -0.15 0.05 0.03 -0.17 0.03 0.02 7 6 -0.03 -0.18 -0.01 -0.21 -0.02 0.02 -0.15 0.21 0.03 8 6 -0.04 -0.18 -0.01 -0.21 0.07 0.03 0.13 -0.19 -0.03 9 6 0.24 0.13 -0.02 0.01 -0.19 -0.01 0.06 0.33 0.01 10 6 -0.19 0.18 0.03 0.06 0.18 0.01 0.16 -0.45 -0.05 11 1 -0.04 -0.15 0.00 0.49 -0.01 -0.06 -0.03 -0.08 0.00 12 1 -0.23 -0.47 0.00 0.20 0.13 -0.02 -0.11 -0.02 0.01 13 1 0.13 -0.52 -0.05 0.16 -0.15 -0.03 -0.06 0.12 0.02 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.12 0.01 0.00 -0.13 -0.03 0.03 -0.23 0.01 0.04 18 1 0.01 0.04 0.00 -0.08 -0.01 -0.02 -0.03 0.04 -0.01 19 1 -0.02 0.08 0.00 -0.08 0.06 -0.03 -0.04 0.00 -0.02 43 44 45 A A A Frequencies -- 1649.9267 2652.7308 2655.3440 Red. masses -- 10.9571 1.0842 1.0857 Frc consts -- 17.5742 4.4951 4.5101 IR Inten -- 16.8268 72.5005 83.0067 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.01 -0.02 0.02 -0.03 -0.04 0.06 2 6 -0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.01 0.01 0.01 -0.04 -0.07 0.00 0.01 0.03 5 1 -0.13 0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 6 1 -0.12 0.02 -0.01 0.03 0.20 -0.04 0.09 0.53 -0.10 7 6 0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.14 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.02 0.04 0.52 0.15 -0.01 -0.20 -0.06 18 1 -0.04 -0.02 -0.03 -0.16 -0.08 0.73 0.06 0.03 -0.28 19 1 0.02 -0.07 0.02 0.11 0.00 -0.27 0.29 -0.01 -0.69 46 47 48 A A A Frequencies -- 2720.0481 2734.2105 2747.4213 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5591 4.6263 4.7569 IR Inten -- 60.5649 89.7235 14.0008 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.06 -0.02 0.00 0.00 0.00 5 1 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.07 0.52 0.02 6 1 0.15 0.76 -0.19 0.01 0.05 -0.01 0.01 0.03 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 11 1 0.00 0.00 0.00 0.01 0.12 0.01 0.04 0.34 0.02 12 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 13 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.48 -0.21 0.04 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.06 0.02 -0.04 -0.75 -0.27 0.00 0.04 0.02 18 1 0.01 0.00 -0.04 -0.12 -0.03 0.57 0.01 0.00 -0.03 19 1 -0.23 -0.03 0.54 -0.02 0.00 0.04 -0.01 0.00 0.02 49 50 51 A A A Frequencies -- 2752.0894 2757.7899 2766.7540 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8024 4.8670 IR Inten -- 64.8193 213.0940 135.8580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.09 0.69 0.03 0.04 0.31 0.01 0.04 0.35 0.01 6 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 7 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 8 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 9 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 10 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 11 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 12 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 13 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.24 -0.05 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 18 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 19 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 16 and mass 31.97207 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.053652620.929643181.00033 X 0.99998 -0.00026 -0.00616 Y 0.00031 0.99996 0.00943 Z 0.00616 -0.00943 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42555 0.68859 0.56735 Zero-point vibrational energy 356049.1 (Joules/Mol) 85.09778 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.43 166.46 211.69 340.62 389.65 (Kelvin) 426.82 490.81 505.66 620.39 641.21 674.26 803.30 832.30 926.06 995.93 1068.77 1148.73 1195.61 1241.38 1267.94 1298.28 1365.57 1397.91 1416.99 1508.12 1536.56 1560.62 1588.47 1627.84 1655.26 1664.43 1726.50 1779.42 1792.59 1820.27 1825.18 1831.34 1861.94 1948.31 2144.01 2204.69 2357.75 2373.87 3816.68 3820.44 3913.54 3933.91 3952.92 3959.64 3967.84 3980.74 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100424 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021456 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.540 95.805 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.579 24.333 Vibration 1 0.595 1.979 4.975 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.784 1.827 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.642951D-46 -46.191822 -106.360600 Total V=0 0.153183D+17 16.185212 37.267828 Vib (Bot) 0.842376D-60 -60.074494 -138.326634 Vib (Bot) 1 0.447861D+01 0.651144 1.499314 Vib (Bot) 2 0.176806D+01 0.247498 0.569885 Vib (Bot) 3 0.137928D+01 0.139654 0.321565 Vib (Bot) 4 0.829461D+00 -0.081204 -0.186979 Vib (Bot) 5 0.713320D+00 -0.146715 -0.337824 Vib (Bot) 6 0.642266D+00 -0.192285 -0.442753 Vib (Bot) 7 0.543934D+00 -0.264454 -0.608928 Vib (Bot) 8 0.524464D+00 -0.280284 -0.645378 Vib (Bot) 9 0.403706D+00 -0.393935 -0.907068 Vib (Bot) 10 0.386145D+00 -0.413249 -0.951542 Vib (Bot) 11 0.360338D+00 -0.443290 -1.020713 Vib (Bot) 12 0.278826D+00 -0.554666 -1.277167 Vib (Bot) 13 0.263822D+00 -0.578688 -1.332479 Vib (V=0) 0.200696D+03 2.302540 5.301794 Vib (V=0) 1 0.500644D+01 0.699529 1.610725 Vib (V=0) 2 0.233740D+01 0.368734 0.849040 Vib (V=0) 3 0.196711D+01 0.293830 0.676568 Vib (V=0) 4 0.146851D+01 0.166876 0.384246 Vib (V=0) 5 0.137111D+01 0.137071 0.315618 Vib (V=0) 6 0.131394D+01 0.118577 0.273033 Vib (V=0) 7 0.123883D+01 0.093010 0.214164 Vib (V=0) 8 0.122461D+01 0.087999 0.202624 Vib (V=0) 9 0.114263D+01 0.057907 0.133336 Vib (V=0) 10 0.113175D+01 0.053751 0.123765 Vib (V=0) 11 0.111631D+01 0.047787 0.110033 Vib (V=0) 12 0.107249D+01 0.030393 0.069982 Vib (V=0) 13 0.106533D+01 0.027486 0.063288 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891575D+06 5.950158 13.700745 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051327 0.000044507 0.000000715 2 6 -0.000062916 -0.000010937 0.000001873 3 6 0.000038411 -0.000025522 0.000002206 4 6 -0.000077649 0.000016045 -0.000063750 5 1 -0.000002256 0.000000632 -0.000008218 6 1 -0.000005611 -0.000013390 0.000007042 7 6 0.000021933 0.000007708 0.000019227 8 6 0.000015964 0.000011458 0.000009755 9 6 -0.000015299 0.000010637 -0.000000628 10 6 -0.000006931 -0.000026060 -0.000009471 11 1 -0.000002858 0.000002008 -0.000006123 12 1 0.000000298 -0.000000166 -0.000002011 13 1 -0.000000393 0.000000096 0.000000476 14 16 -0.000032838 0.000027150 -0.000023790 15 8 0.000033811 -0.000032018 0.000009864 16 8 0.000002477 0.000014727 0.000019798 17 1 0.000013912 -0.000013671 0.000027145 18 1 0.000028748 -0.000013818 0.000028434 19 1 -0.000000132 0.000000615 -0.000012543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077649 RMS 0.000023873 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049260 RMS 0.000010838 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03302 0.03746 0.04170 0.04468 Eigenvalues --- 0.06089 0.07071 0.08310 0.08371 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11094 0.11842 Eigenvalues --- 0.14166 0.14528 0.15188 0.15631 0.16197 Eigenvalues --- 0.16384 0.19372 0.21239 0.24580 0.25084 Eigenvalues --- 0.25231 0.25795 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33878 0.38441 0.40292 Eigenvalues --- 0.48155 0.49189 0.52695 0.53126 0.53608 Eigenvalues --- 0.68712 Angle between quadratic step and forces= 74.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062373 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83903 -0.00005 0.00000 -0.00015 -0.00015 2.83888 R2 2.09520 0.00001 0.00000 0.00005 0.00005 2.09525 R3 2.70756 0.00001 0.00000 -0.00001 -0.00001 2.70755 R4 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R5 2.66188 -0.00002 0.00000 -0.00010 -0.00010 2.66178 R6 2.64710 0.00001 0.00000 0.00009 0.00009 2.64719 R7 2.80347 0.00003 0.00000 0.00012 0.00012 2.80359 R8 2.65584 0.00001 0.00000 0.00006 0.00006 2.65590 R9 3.47986 -0.00001 0.00000 -0.00001 -0.00001 3.47985 R10 2.08988 -0.00001 0.00000 -0.00003 -0.00003 2.08984 R11 2.10334 -0.00003 0.00000 -0.00020 -0.00020 2.10314 R12 2.05886 0.00000 0.00000 -0.00001 -0.00001 2.05886 R13 2.63833 -0.00002 0.00000 -0.00009 -0.00009 2.63825 R14 2.63731 -0.00001 0.00000 -0.00007 -0.00007 2.63724 R15 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R16 2.64461 0.00001 0.00000 0.00008 0.00008 2.64469 R17 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R18 2.05684 0.00000 0.00000 0.00000 0.00000 2.05685 R19 3.17289 0.00005 0.00000 0.00024 0.00024 3.17314 R20 2.76847 -0.00002 0.00000 -0.00010 -0.00010 2.76838 A1 1.97772 0.00001 0.00000 0.00016 0.00016 1.97787 A2 1.90098 -0.00001 0.00000 0.00007 0.00007 1.90105 A3 1.96483 0.00000 0.00000 -0.00007 -0.00007 1.96476 A4 1.79481 -0.00001 0.00000 -0.00015 -0.00015 1.79466 A5 1.90226 0.00000 0.00000 -0.00003 -0.00003 1.90223 A6 1.91529 0.00001 0.00000 0.00001 0.00001 1.91530 A7 2.08052 0.00002 0.00000 0.00005 0.00005 2.08057 A8 2.10687 -0.00002 0.00000 -0.00003 -0.00003 2.10684 A9 2.09512 0.00000 0.00000 -0.00002 -0.00002 2.09510 A10 2.10400 0.00000 0.00000 -0.00010 -0.00010 2.10391 A11 2.08219 0.00000 0.00000 0.00006 0.00006 2.08226 A12 2.09657 -0.00001 0.00000 0.00004 0.00004 2.09660 A13 1.98141 0.00000 0.00000 -0.00024 -0.00024 1.98117 A14 1.96199 -0.00001 0.00000 -0.00015 -0.00015 1.96184 A15 1.91824 -0.00001 0.00000 -0.00008 -0.00008 1.91816 A16 1.87197 0.00000 0.00000 -0.00018 -0.00018 1.87180 A17 1.89490 0.00001 0.00000 0.00021 0.00021 1.89511 A18 1.82779 0.00002 0.00000 0.00051 0.00051 1.82830 A19 2.09339 0.00000 0.00000 -0.00004 -0.00004 2.09334 A20 2.09846 0.00000 0.00000 -0.00002 -0.00002 2.09843 A21 2.09134 0.00000 0.00000 0.00007 0.00007 2.09141 A22 2.09965 0.00000 0.00000 -0.00005 -0.00005 2.09960 A23 2.09371 0.00000 0.00000 -0.00003 -0.00003 2.09368 A24 2.08980 0.00000 0.00000 0.00007 0.00007 2.08987 A25 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A26 2.09220 0.00000 0.00000 0.00003 0.00003 2.09224 A27 2.09283 0.00000 0.00000 -0.00003 -0.00003 2.09280 A28 2.09263 0.00000 0.00000 0.00003 0.00003 2.09265 A29 2.09521 0.00000 0.00000 0.00002 0.00002 2.09523 A30 2.09533 0.00000 0.00000 -0.00005 -0.00005 2.09528 A31 1.77644 -0.00001 0.00000 0.00002 0.00002 1.77646 A32 1.80179 0.00000 0.00000 0.00009 0.00009 1.80188 A33 1.91182 0.00001 0.00000 0.00022 0.00022 1.91205 A34 2.08392 0.00000 0.00000 0.00021 0.00021 2.08414 D1 -2.82563 0.00000 0.00000 -0.00034 -0.00034 -2.82597 D2 0.27646 0.00001 0.00000 -0.00009 -0.00009 0.27637 D3 -0.83958 0.00000 0.00000 -0.00039 -0.00039 -0.83997 D4 2.26251 0.00000 0.00000 -0.00014 -0.00014 2.26237 D5 1.28879 0.00000 0.00000 -0.00037 -0.00037 1.28842 D6 -1.89231 0.00000 0.00000 -0.00012 -0.00012 -1.89243 D7 1.10457 0.00000 0.00000 -0.00088 -0.00088 1.10369 D8 -3.07589 0.00000 0.00000 -0.00074 -0.00074 -3.07664 D9 -1.05356 0.00000 0.00000 -0.00085 -0.00085 -1.05440 D10 -0.08509 0.00000 0.00000 0.00039 0.00039 -0.08471 D11 3.08765 0.00000 0.00000 0.00040 0.00040 3.08805 D12 3.09574 0.00000 0.00000 0.00014 0.00014 3.09587 D13 -0.01471 0.00000 0.00000 0.00015 0.00015 -0.01456 D14 0.03698 0.00000 0.00000 -0.00013 -0.00013 0.03685 D15 -3.10215 -0.00001 0.00000 -0.00037 -0.00037 -3.10252 D16 3.13873 0.00000 0.00000 0.00013 0.00013 3.13886 D17 -0.00039 0.00000 0.00000 -0.00012 -0.00012 -0.00051 D18 0.70739 0.00000 0.00000 0.00060 0.00060 0.70799 D19 2.83625 -0.00001 0.00000 0.00007 0.00007 2.83632 D20 -1.41855 0.00000 0.00000 0.00056 0.00056 -1.41800 D21 -2.46560 0.00000 0.00000 0.00058 0.00058 -2.46502 D22 -0.33674 -0.00001 0.00000 0.00005 0.00005 -0.33669 D23 1.69164 0.00000 0.00000 0.00054 0.00054 1.69218 D24 0.01708 0.00000 0.00000 -0.00008 -0.00008 0.01700 D25 -3.13309 0.00000 0.00000 -0.00024 -0.00024 -3.13333 D26 -3.09350 0.00000 0.00000 -0.00006 -0.00006 -3.09356 D27 0.03951 0.00000 0.00000 -0.00022 -0.00022 0.03930 D28 -0.41445 0.00000 0.00000 -0.00142 -0.00142 -0.41587 D29 -2.39681 -0.00001 0.00000 -0.00170 -0.00170 -2.39850 D30 -2.59261 0.00002 0.00000 -0.00094 -0.00094 -2.59354 D31 1.70823 0.00000 0.00000 -0.00121 -0.00121 1.70701 D32 1.72444 -0.00001 0.00000 -0.00154 -0.00154 1.72290 D33 -0.25791 -0.00002 0.00000 -0.00182 -0.00182 -0.25973 D34 0.01328 0.00000 0.00000 0.00001 0.00001 0.01328 D35 -3.13426 0.00000 0.00000 0.00003 0.00003 -3.13424 D36 -3.12585 0.00000 0.00000 -0.00024 -0.00024 -3.12609 D37 0.00979 0.00000 0.00000 -0.00022 -0.00022 0.00957 D38 -0.00433 0.00000 0.00000 -0.00003 -0.00003 -0.00436 D39 3.13582 0.00000 0.00000 -0.00008 -0.00008 3.13574 D40 -3.13737 0.00000 0.00000 0.00013 0.00013 -3.13724 D41 0.00278 0.00000 0.00000 0.00008 0.00008 0.00286 D42 -0.01094 0.00000 0.00000 0.00007 0.00007 -0.01087 D43 3.13660 0.00000 0.00000 0.00005 0.00005 3.13665 D44 3.13210 0.00000 0.00000 0.00012 0.00012 3.13221 D45 -0.00355 0.00000 0.00000 0.00010 0.00010 -0.00345 D46 -0.46727 0.00001 0.00000 0.00160 0.00160 -0.46567 D47 1.43158 0.00001 0.00000 0.00178 0.00178 1.43336 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 13:48:43 2018.