Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4444. 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 11-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Tutorial\Method 3\TS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 -2.85918 -1.0689 -0.29454 C -1.59854 -1.51779 0.03975 C -0.57101 -0.60221 0.40368 C -0.86273 0.78576 0.40081 C -2.16214 1.22677 0.01102 C -3.147 0.31886 -0.31032 H 1.15515 -0.79229 1.68072 H -3.64742 -1.77606 -0.55548 H -1.37593 -2.58413 0.0386 C 0.7733 -1.07868 0.68428 C 0.16973 1.73949 0.66535 H -2.36642 2.29761 -0.01691 H -4.14565 0.65274 -0.58613 H 0.08051 2.76032 0.31098 H 0.91833 1.57702 1.43318 H 0.90256 -2.16808 0.61332 O 1.41466 1.09784 -0.76239 O 3.25782 -0.34812 0.27344 S 2.04028 -0.29904 -0.53793 Add virtual bond connecting atoms O17 and C11 Dist= 3.78D+00. Add virtual bond connecting atoms S19 and C10 Dist= 3.64D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3793 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4174 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4236 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4183 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4536 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4265 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4302 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3775 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1049 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0993 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.9253 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0843 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0846 calculate D2E/DX2 analytically ! ! R18 R(11,17) 2.0 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.5469 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4639 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4602 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.4998 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.0393 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8206 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.3381 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 118.8386 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.713 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4023 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.7563 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3709 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.2468 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1291 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.7466 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 118.7649 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.4847 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.8376 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.3043 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.8559 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 114.1275 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 114.9043 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 110.6899 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 105.9285 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 103.8933 calculate D2E/DX2 analytically ! ! A24 A(16,10,19) 106.4349 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 120.5285 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 121.9582 calculate D2E/DX2 analytically ! ! A27 A(4,11,17) 95.9328 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 115.4174 calculate D2E/DX2 analytically ! ! A29 A(14,11,17) 96.89 calculate D2E/DX2 analytically ! ! A30 A(15,11,17) 91.5862 calculate D2E/DX2 analytically ! ! A31 A(11,17,19) 115.9676 calculate D2E/DX2 analytically ! ! A32 A(10,19,17) 101.0476 calculate D2E/DX2 analytically ! ! A33 A(10,19,18) 100.4798 calculate D2E/DX2 analytically ! ! A34 A(17,19,18) 116.5545 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.4014 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.1983 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.915 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4853 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0411 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4211 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7293 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2671 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.7574 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -176.6697 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8335 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 3.9212 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1911 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -175.4194 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 174.7062 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.478 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -123.9739 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -1.3253 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) 119.2572 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 60.1981 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -177.1533 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) -56.5708 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 2.5599 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -178.1544 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 176.7951 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -3.9193 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 156.631 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -40.585 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) 55.0178 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -17.5533 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 145.2307 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) -119.1665 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.9449 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 178.6013 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 178.7817 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.672 calculate D2E/DX2 analytically ! ! D37 D(3,10,19,17) 33.4919 calculate D2E/DX2 analytically ! ! D38 D(3,10,19,18) 153.4477 calculate D2E/DX2 analytically ! ! D39 D(7,10,19,17) -89.4326 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,18) 30.5232 calculate D2E/DX2 analytically ! ! D41 D(16,10,19,17) 158.9927 calculate D2E/DX2 analytically ! ! D42 D(16,10,19,18) -81.0516 calculate D2E/DX2 analytically ! ! D43 D(4,11,17,19) -68.439 calculate D2E/DX2 analytically ! ! D44 D(14,11,17,19) 169.7597 calculate D2E/DX2 analytically ! ! D45 D(15,11,17,19) 53.9206 calculate D2E/DX2 analytically ! ! D46 D(11,17,19,10) 22.2329 calculate D2E/DX2 analytically ! ! D47 D(11,17,19,18) -85.5106 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.859180 -1.068904 -0.294538 2 6 0 -1.598543 -1.517789 0.039746 3 6 0 -0.571008 -0.602210 0.403677 4 6 0 -0.862729 0.785755 0.400805 5 6 0 -2.162140 1.226771 0.011016 6 6 0 -3.147003 0.318862 -0.310318 7 1 0 1.155154 -0.792290 1.680723 8 1 0 -3.647422 -1.776056 -0.555484 9 1 0 -1.375927 -2.584131 0.038601 10 6 0 0.773297 -1.078675 0.684284 11 6 0 0.169731 1.739491 0.665351 12 1 0 -2.366418 2.297610 -0.016909 13 1 0 -4.145647 0.652743 -0.586126 14 1 0 0.080507 2.760321 0.310977 15 1 0 0.918333 1.577016 1.433177 16 1 0 0.902557 -2.168075 0.613324 17 8 0 1.414658 1.097835 -0.762387 18 8 0 3.257816 -0.348124 0.273440 19 16 0 2.040283 -0.299040 -0.537928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379293 0.000000 3 C 2.437425 1.423573 0.000000 4 C 2.812308 2.445016 1.418293 0.000000 5 C 2.418543 2.801977 2.455821 1.426499 0.000000 6 C 1.417387 2.427666 2.827351 2.437538 1.377501 7 H 4.482527 3.286640 2.155600 2.863611 4.227170 8 H 1.090634 2.149164 3.429610 3.902804 3.397640 9 H 2.146377 1.089332 2.170066 3.427929 3.891255 10 C 3.762058 2.496773 1.453587 2.496606 3.792778 11 C 4.240610 3.758730 2.469966 1.430234 2.475613 12 H 3.413694 3.892314 3.436473 2.172849 1.090507 13 H 2.168891 3.404506 3.915694 3.430638 2.149508 14 H 4.865323 4.603803 3.426322 2.190131 2.733353 15 H 4.924987 4.225415 2.833202 2.205463 3.410942 16 H 4.022817 2.647143 2.160389 3.447682 4.613038 17 O 4.814492 4.069925 2.862294 2.576218 3.661729 18 O 6.185448 5.000695 3.839455 4.275605 5.650229 19 S 4.965548 3.880736 2.792378 3.238129 4.504420 6 7 8 9 10 6 C 0.000000 7 H 4.869030 0.000000 8 H 2.167765 5.388242 0.000000 9 H 3.418453 3.509078 2.483065 0.000000 10 C 4.279147 1.104863 4.643934 2.702308 0.000000 11 C 3.737759 2.900337 5.331057 4.634175 2.882136 12 H 2.147288 4.983062 4.304159 4.981521 4.663559 13 H 1.088502 5.943502 2.479563 4.305692 5.367286 14 H 4.094331 3.956275 5.935228 5.546040 3.918827 15 H 4.598878 2.393945 6.003664 4.952132 2.763073 16 H 4.841168 1.759526 4.714032 2.386399 1.099334 17 O 4.649722 3.099791 5.824664 4.688904 2.690984 18 O 6.465860 2.568836 7.099888 5.150384 2.622085 19 S 5.228914 2.439090 5.876383 4.150243 1.925328 11 12 13 14 15 11 C 0.000000 12 H 2.684963 0.000000 13 H 4.622738 2.489026 0.000000 14 H 1.084267 2.511783 4.806980 0.000000 15 H 1.084601 3.662184 5.529535 1.833438 0.000000 16 H 3.976030 5.570075 5.905934 5.005624 3.833812 17 O 2.000000 4.036302 5.580875 2.386615 2.301403 18 O 3.748066 6.222236 7.520097 4.445125 3.244123 19 S 3.017027 5.141310 6.258909 3.731093 2.943402 16 17 18 19 16 H 0.000000 17 O 3.580642 0.000000 18 O 2.995828 2.561438 0.000000 19 S 2.472467 1.546948 1.463938 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 -2.859180 -1.068904 -0.294538 2 6 0 -1.598543 -1.517789 0.039746 3 6 0 -0.571008 -0.602210 0.403677 4 6 0 -0.862729 0.785755 0.400805 5 6 0 -2.162140 1.226771 0.011016 6 6 0 -3.147003 0.318862 -0.310318 7 1 0 1.155154 -0.792290 1.680723 8 1 0 -3.647422 -1.776056 -0.555484 9 1 0 -1.375927 -2.584131 0.038601 10 6 0 0.773297 -1.078675 0.684284 11 6 0 0.169731 1.739491 0.665351 12 1 0 -2.366418 2.297610 -0.016909 13 1 0 -4.145647 0.652744 -0.586126 14 1 0 0.080507 2.760321 0.310977 15 1 0 0.918333 1.577016 1.433177 16 1 0 0.902557 -2.168075 0.613324 17 8 0 1.414658 1.097835 -0.762387 18 8 0 3.257816 -0.348124 0.273440 19 16 0 2.040283 -0.299040 -0.537928 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2905439 0.6805577 0.5756788 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 338.9505230386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121608634441E-01 A.U. after 22 cycles NFock= 21 Conv=0.78D-08 -V/T= 0.9996 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 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= 57 RMS=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=5.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=8.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.74D-04 Max=5.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=1.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.54D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.66D-06 Max=1.02D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.29D-07 Max=7.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.56D-07 Max=1.50D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.80D-08 Max=5.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.15D-08 Max=8.46D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.08D-09 Max=1.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. 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 -- -1.14230 -1.11398 -1.03211 -1.00289 -0.99981 Alpha occ. eigenvalues -- -0.91149 -0.87082 -0.79346 -0.76588 -0.71611 Alpha occ. eigenvalues -- -0.64525 -0.61744 -0.59603 -0.57538 -0.54917 Alpha occ. eigenvalues -- -0.54093 -0.53097 -0.52545 -0.51686 -0.49107 Alpha occ. eigenvalues -- -0.47604 -0.46717 -0.45420 -0.43342 -0.40394 Alpha occ. eigenvalues -- -0.39920 -0.37560 -0.35768 -0.30320 Alpha virt. eigenvalues -- -0.05093 -0.00689 0.00835 0.04030 0.05975 Alpha virt. eigenvalues -- 0.07862 0.08942 0.12547 0.13113 0.15313 Alpha virt. eigenvalues -- 0.15792 0.15983 0.16114 0.17263 0.18571 Alpha virt. eigenvalues -- 0.18882 0.18983 0.19380 0.19791 0.20694 Alpha virt. eigenvalues -- 0.21244 0.21325 0.22298 0.25423 0.26144 Alpha virt. eigenvalues -- 0.27355 0.27630 0.30606 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.048718 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259978 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.798007 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.175953 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.061503 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.215596 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.796342 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855770 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.836940 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.630421 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.942440 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854828 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841968 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850723 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.850935 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.814219 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.684635 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.743855 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.737167 Mulliken charges: 1 1 C -0.048718 2 C -0.259978 3 C 0.201993 4 C -0.175953 5 C -0.061503 6 C -0.215596 7 H 0.203658 8 H 0.144230 9 H 0.163060 10 C -0.630421 11 C 0.057560 12 H 0.145172 13 H 0.158032 14 H 0.149277 15 H 0.149065 16 H 0.185781 17 O -0.684635 18 O -0.743855 19 S 1.262833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095512 2 C -0.096919 3 C 0.201993 4 C -0.175953 5 C 0.083669 6 C -0.057564 10 C -0.240982 11 C 0.355902 17 O -0.684635 18 O -0.743855 19 S 1.262833 APT charges: 1 1 C -0.048718 2 C -0.259978 3 C 0.201993 4 C -0.175953 5 C -0.061503 6 C -0.215596 7 H 0.203658 8 H 0.144230 9 H 0.163060 10 C -0.630421 11 C 0.057560 12 H 0.145172 13 H 0.158032 14 H 0.149277 15 H 0.149065 16 H 0.185781 17 O -0.684635 18 O -0.743855 19 S 1.262833 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095512 2 C -0.096919 3 C 0.201993 4 C -0.175953 5 C 0.083669 6 C -0.057564 10 C -0.240982 11 C 0.355902 17 O -0.684635 18 O -0.743855 19 S 1.262833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3083 Y= -0.0569 Z= 0.3640 Tot= 5.3211 N-N= 3.389505230386D+02 E-N=-6.065036389054D+02 KE=-3.420596708915D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 136.235 -14.318 106.452 4.718 2.813 40.642 Calling FoFJK, ICntrl= 100147 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 0.000006576 0.000000979 0.000001927 2 6 -0.000008500 -0.000025133 -0.000005363 3 6 -0.000003244 0.000004476 0.000006248 4 6 -0.000016379 0.000047615 0.000009662 5 6 -0.000005823 0.000000768 0.000002576 6 6 0.000014685 -0.000000010 -0.000000590 7 1 0.000008968 0.000015721 0.000007746 8 1 0.000000695 -0.000000292 0.000002999 9 1 -0.000002865 0.000007494 -0.000007291 10 6 -0.000010806 -0.000047222 -0.000020830 11 6 0.036951202 -0.019022184 -0.042341025 12 1 0.000004962 -0.000007761 -0.000006936 13 1 -0.000001698 0.000002544 0.000004856 14 1 -0.000003382 -0.000024180 -0.000022198 15 1 -0.000019491 -0.000018368 0.000010323 16 1 -0.000000989 0.000021483 0.000000768 17 8 -0.036941085 0.019038537 0.042345864 18 8 0.000015917 -0.000000677 -0.000011834 19 16 0.000011259 0.000006212 0.000023098 ------------------------------------------------------------------- Cartesian Forces: Max 0.042345864 RMS 0.011113679 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054510103 RMS 0.005658729 Search for a saddle point. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04944 0.00287 0.00774 0.00961 0.01184 Eigenvalues --- 0.01216 0.01809 0.02050 0.02249 0.02548 Eigenvalues --- 0.02756 0.03006 0.03014 0.03351 0.03808 Eigenvalues --- 0.04328 0.05099 0.05935 0.06426 0.07041 Eigenvalues --- 0.07625 0.09633 0.10619 0.10952 0.11069 Eigenvalues --- 0.11153 0.12039 0.13128 0.14100 0.15107 Eigenvalues --- 0.15559 0.16282 0.16671 0.25319 0.25575 Eigenvalues --- 0.25756 0.26239 0.26484 0.26850 0.27188 Eigenvalues --- 0.27793 0.28039 0.28841 0.38609 0.41168 Eigenvalues --- 0.47125 0.48911 0.50983 0.52770 0.57380 Eigenvalues --- 0.68391 Eigenvectors required to have negative eigenvalues: R18 R19 D28 D31 R15 1 0.85267 -0.19752 0.18696 0.17844 0.15582 A30 R9 D17 D20 A27 1 -0.13686 -0.12064 -0.10940 -0.10005 -0.08662 RFO step: Lambda0=3.158771734D-02 Lambda=-1.09432046D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.05089175 RMS(Int)= 0.00240981 Iteration 2 RMS(Cart)= 0.00226806 RMS(Int)= 0.00090961 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00090960 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60649 0.00003 0.00000 -0.01894 -0.01886 2.58762 R2 2.67847 0.00008 0.00000 0.02218 0.02229 2.70076 R3 2.06100 0.00000 0.00000 0.00047 0.00047 2.06147 R4 2.69016 -0.00004 0.00000 0.02379 0.02376 2.71392 R5 2.05854 -0.00001 0.00000 0.00072 0.00072 2.05926 R6 2.68019 -0.00210 0.00000 0.01209 0.01247 2.69266 R7 2.74688 -0.00185 0.00000 -0.03782 -0.03738 2.70950 R8 2.69569 -0.00003 0.00000 0.02900 0.02893 2.72462 R9 2.70275 -0.00018 0.00000 -0.05044 -0.05037 2.65238 R10 2.60310 0.00003 0.00000 -0.02075 -0.02071 2.58239 R11 2.06076 -0.00001 0.00000 0.00056 0.00056 2.06132 R12 2.05697 0.00000 0.00000 -0.00024 -0.00024 2.05673 R13 2.08789 0.00001 0.00000 -0.00842 -0.00842 2.07947 R14 2.07744 -0.00002 0.00000 -0.00629 -0.00629 2.07115 R15 3.63834 -0.00341 0.00000 0.10275 0.10285 3.74119 R16 2.04897 -0.00002 0.00000 -0.00149 -0.00149 2.04748 R17 2.04960 0.00000 0.00000 -0.00155 -0.00155 2.04805 R18 3.77945 -0.05451 0.00000 0.19423 0.19383 3.97329 R19 2.92331 0.00179 0.00000 -0.08200 -0.08252 2.84079 R20 2.76644 0.00001 0.00000 -0.01104 -0.01104 2.75540 A1 2.10243 -0.00012 0.00000 0.00150 0.00156 2.10398 A2 2.10312 0.00006 0.00000 0.00795 0.00792 2.11104 A3 2.07763 0.00006 0.00000 -0.00944 -0.00947 2.06815 A4 2.10872 -0.00031 0.00000 0.00640 0.00631 2.11503 A5 2.10030 0.00014 0.00000 0.00585 0.00589 2.10619 A6 2.07412 0.00016 0.00000 -0.01228 -0.01224 2.06189 A7 2.07193 0.00050 0.00000 -0.00693 -0.00699 2.06494 A8 2.10142 0.00176 0.00000 -0.00598 -0.00568 2.09573 A9 2.10760 -0.00228 0.00000 0.01087 0.01017 2.11777 A10 2.08342 0.00024 0.00000 -0.00716 -0.00695 2.07647 A11 2.09870 -0.00039 0.00000 0.01130 0.01037 2.10907 A12 2.09665 0.00007 0.00000 -0.00534 -0.00468 2.09197 A13 2.10743 -0.00017 0.00000 0.00631 0.00613 2.11356 A14 2.07284 0.00008 0.00000 -0.01408 -0.01399 2.05885 A15 2.10285 0.00010 0.00000 0.00773 0.00781 2.11067 A16 2.09156 -0.00012 0.00000 -0.00044 -0.00042 2.09114 A17 2.08225 0.00006 0.00000 -0.00898 -0.00898 2.07327 A18 2.10933 0.00006 0.00000 0.00941 0.00940 2.11873 A19 1.99190 0.00227 0.00000 0.04708 0.04481 2.03671 A20 2.00546 -0.00023 0.00000 0.02083 0.02012 2.02558 A21 1.93190 -0.00422 0.00000 -0.02922 -0.02865 1.90325 A22 1.84880 -0.00042 0.00000 0.02288 0.02104 1.86984 A23 1.81328 -0.00127 0.00000 -0.05866 -0.05781 1.75547 A24 1.85764 0.00404 0.00000 -0.01258 -0.01280 1.84484 A25 2.10362 -0.00095 0.00000 0.01777 0.01594 2.11956 A26 2.12857 0.00058 0.00000 0.02844 0.02252 2.15109 A27 1.67434 0.00303 0.00000 -0.04499 -0.04448 1.62987 A28 2.01441 0.00012 0.00000 -0.00704 -0.00999 2.00443 A29 1.69105 -0.00254 0.00000 0.01721 0.01746 1.70851 A30 1.59848 0.00023 0.00000 -0.10772 -0.10607 1.49241 A31 2.02402 0.00685 0.00000 0.00570 0.00538 2.02939 A32 1.76361 -0.00286 0.00000 -0.00526 -0.00599 1.75762 A33 1.75370 0.00148 0.00000 -0.00515 -0.00492 1.74878 A34 2.03426 -0.00127 0.00000 0.05130 0.05198 2.08624 D1 0.02446 0.00019 0.00000 0.00608 0.00597 0.03043 D2 -3.12760 -0.00047 0.00000 0.00270 0.00258 -3.12503 D3 -3.12266 0.00041 0.00000 0.00632 0.00628 -3.11637 D4 0.00847 -0.00026 0.00000 0.00293 0.00288 0.01135 D5 -0.00072 0.00052 0.00000 -0.00151 -0.00152 -0.00224 D6 3.13149 0.00006 0.00000 -0.00185 -0.00179 3.12970 D7 -3.13687 0.00031 0.00000 -0.00180 -0.00188 -3.13875 D8 -0.00466 -0.00016 0.00000 -0.00214 -0.00214 -0.00680 D9 -0.01322 -0.00122 0.00000 -0.00359 -0.00343 -0.01664 D10 -3.08347 -0.00085 0.00000 0.02856 0.02827 -3.05520 D11 3.13869 -0.00056 0.00000 -0.00036 -0.00022 3.13847 D12 0.06844 -0.00019 0.00000 0.03179 0.03148 0.09992 D13 -0.02079 0.00151 0.00000 -0.00286 -0.00290 -0.02369 D14 -3.06165 0.00240 0.00000 0.01108 0.01080 -3.05084 D15 3.04920 0.00131 0.00000 -0.03584 -0.03569 3.01351 D16 0.00834 0.00220 0.00000 -0.02190 -0.02199 -0.01365 D17 -2.16375 0.00106 0.00000 -0.13088 -0.13209 -2.29584 D18 -0.02313 0.00220 0.00000 -0.04257 -0.04214 -0.06527 D19 2.08143 0.00412 0.00000 -0.06651 -0.06666 2.01478 D20 1.05066 0.00132 0.00000 -0.09732 -0.09868 0.95197 D21 -3.09191 0.00246 0.00000 -0.00901 -0.00874 -3.10065 D22 -0.98735 0.00438 0.00000 -0.03295 -0.03325 -1.02060 D23 0.04468 -0.00083 0.00000 0.00748 0.00740 0.05208 D24 -3.10938 -0.00017 0.00000 0.00389 0.00384 -3.10554 D25 3.08566 -0.00174 0.00000 -0.00546 -0.00527 3.08038 D26 -0.06840 -0.00108 0.00000 -0.00905 -0.00884 -0.07724 D27 2.73373 0.00058 0.00000 0.01934 0.01924 2.75297 D28 -0.70834 -0.00040 0.00000 0.17515 0.17613 -0.53221 D29 0.96024 0.00191 0.00000 0.02299 0.02328 0.98353 D30 -0.30636 0.00146 0.00000 0.03348 0.03318 -0.27318 D31 2.53475 0.00049 0.00000 0.18929 0.19007 2.72483 D32 -2.07985 0.00279 0.00000 0.03713 0.03722 -2.04262 D33 -0.03395 -0.00019 0.00000 -0.00535 -0.00526 -0.03920 D34 3.11718 0.00028 0.00000 -0.00491 -0.00489 3.11229 D35 3.12033 -0.00086 0.00000 -0.00154 -0.00143 3.11890 D36 -0.01173 -0.00039 0.00000 -0.00110 -0.00106 -0.01279 D37 0.58454 0.00237 0.00000 0.01855 0.01797 0.60251 D38 2.67817 0.00057 0.00000 0.07001 0.06998 2.74815 D39 -1.56089 0.00269 0.00000 0.01373 0.01266 -1.54823 D40 0.53273 0.00089 0.00000 0.06519 0.06467 0.59740 D41 2.77495 0.00214 0.00000 0.01748 0.01683 2.79178 D42 -1.41462 0.00034 0.00000 0.06894 0.06885 -1.34577 D43 -1.19449 -0.00141 0.00000 -0.01037 -0.01132 -1.20581 D44 2.96287 -0.00056 0.00000 -0.02271 -0.02166 2.94120 D45 0.94109 -0.00049 0.00000 -0.00122 0.00181 0.94290 D46 0.38804 0.00132 0.00000 -0.01696 -0.01662 0.37142 D47 -1.49244 0.00172 0.00000 -0.02653 -0.02653 -1.51897 Item Value Threshold Converged? Maximum Force 0.054510 0.000450 NO RMS Force 0.005659 0.000300 NO Maximum Displacement 0.220809 0.001800 NO RMS Displacement 0.051243 0.001200 NO Predicted change in Energy= 9.724280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.839037 -1.071719 -0.317790 2 6 0 -1.596737 -1.514255 0.050809 3 6 0 -0.570641 -0.595578 0.457835 4 6 0 -0.869099 0.797685 0.450059 5 6 0 -2.171550 1.230478 0.008335 6 6 0 -3.134601 0.326361 -0.341717 7 1 0 1.211979 -0.734376 1.677380 8 1 0 -3.622896 -1.774371 -0.603917 9 1 0 -1.364453 -2.578913 0.055002 10 6 0 0.752117 -1.073323 0.736881 11 6 0 0.124420 1.747974 0.732731 12 1 0 -2.370714 2.302472 -0.023610 13 1 0 -4.127969 0.646895 -0.650000 14 1 0 0.036072 2.774670 0.398038 15 1 0 0.958175 1.556036 1.398005 16 1 0 0.893756 -2.158702 0.680999 17 8 0 1.395790 1.055685 -0.792119 18 8 0 3.261768 -0.415657 0.156593 19 16 0 2.009937 -0.300252 -0.582082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369311 0.000000 3 C 2.444161 1.436145 0.000000 4 C 2.822219 2.456405 1.424892 0.000000 5 C 2.419092 2.804599 2.469704 1.441808 0.000000 6 C 1.429181 2.430426 2.839568 2.445722 1.366540 7 H 4.528271 3.338088 2.164322 2.860842 4.253779 8 H 1.090882 2.145144 3.439931 3.912765 3.392694 9 H 2.141263 1.089711 2.173944 3.435529 3.894233 10 C 3.742822 2.486409 1.433805 2.492244 3.792902 11 C 4.223309 3.750938 2.459860 1.403578 2.462525 12 H 3.419215 3.895123 3.445394 2.177979 1.090806 13 H 2.173785 3.401299 3.927546 3.442833 2.145122 14 H 4.855241 4.602338 3.424944 2.174973 2.722130 15 H 4.926243 4.215354 2.801900 2.193770 3.439819 16 H 4.014082 2.648586 2.153513 3.449814 4.618996 17 O 4.762834 4.033651 2.855854 2.596014 3.660218 18 O 6.154290 4.982287 3.848439 4.315366 5.679145 19 S 4.917068 3.857778 2.797862 3.249558 4.491833 6 7 8 9 10 6 C 0.000000 7 H 4.908633 0.000000 8 H 2.172614 5.446276 0.000000 9 H 3.425117 3.559836 2.486368 0.000000 10 C 4.269551 1.100408 4.629248 2.685447 0.000000 11 C 3.714383 2.870054 5.313747 4.625798 2.890283 12 H 2.142366 4.995148 4.304110 4.984643 4.661159 13 H 1.088375 5.986623 2.473813 4.305797 5.357035 14 H 4.073650 3.915722 5.923321 5.544366 3.928687 15 H 4.614060 2.321305 6.007122 4.929104 2.719021 16 H 4.842432 1.767129 4.711567 2.380747 1.096007 17 O 4.610772 3.055574 5.764706 4.641859 2.699043 18 O 6.458517 2.572161 7.058546 5.108025 2.658498 19 S 5.188130 2.435235 5.822569 4.121247 1.979751 11 12 13 14 15 11 C 0.000000 12 H 2.665560 0.000000 13 H 4.605120 2.494242 0.000000 14 H 1.083480 2.488649 4.792186 0.000000 15 H 1.083779 3.695897 5.557852 1.826274 0.000000 16 H 3.982043 5.572729 5.904291 5.015361 3.783851 17 O 2.102573 4.041242 5.540687 2.494036 2.288777 18 O 3.854373 6.256641 7.509183 4.543303 3.276465 19 S 3.078821 5.126028 6.210925 3.783111 2.910800 16 17 18 19 16 H 0.000000 17 O 3.571330 0.000000 18 O 2.986752 2.558667 0.000000 19 S 2.508998 1.503283 1.458095 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 -2.813505 -1.104021 -0.322869 2 6 0 -1.569704 -1.526382 0.063890 3 6 0 -0.559062 -0.589912 0.469031 4 6 0 -0.874387 0.799348 0.439973 5 6 0 -2.177472 1.210275 -0.020373 6 6 0 -3.125832 0.289881 -0.368109 7 1 0 1.212662 -0.690853 1.708021 8 1 0 -3.585799 -1.819942 -0.607546 9 1 0 -1.324513 -2.587953 0.084387 10 6 0 0.766524 -1.047651 0.767514 11 6 0 0.104557 1.765405 0.720036 12 1 0 -2.389354 2.279227 -0.068383 13 1 0 -4.119856 0.594112 -0.690473 14 1 0 0.007098 2.786491 0.371019 15 1 0 0.933802 1.592429 1.396060 16 1 0 0.921942 -2.131838 0.727312 17 8 0 1.399666 1.069047 -0.782825 18 8 0 3.273727 -0.366721 0.203707 19 16 0 2.028135 -0.276372 -0.548875 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2448433 0.6818828 0.5801018 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 338.7812782850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.005136 0.000328 -0.004308 Ang= 0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.276316134290E-02 A.U. after 18 cycles NFock= 17 Conv=0.35D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000436977 -0.000056471 -0.000113199 2 6 0.000506323 -0.000523222 -0.000244885 3 6 0.001427592 -0.002983378 0.000589878 4 6 -0.001264847 0.002707552 0.000865934 5 6 0.000239257 0.000565629 0.000229464 6 6 -0.000305259 -0.000345289 -0.000288631 7 1 -0.000084664 0.000739373 -0.000009921 8 1 0.000086265 -0.000016192 0.000008672 9 1 -0.000102461 -0.000005121 0.000041788 10 6 -0.003077195 -0.001313903 0.001422539 11 6 0.024182267 -0.012639365 -0.029304674 12 1 -0.000072002 -0.000041204 -0.000000693 13 1 0.000026689 0.000069099 -0.000043980 14 1 -0.000834322 0.000504522 0.001226262 15 1 -0.000493926 0.000368215 0.000901494 16 1 0.000369704 -0.000129896 0.000141521 17 8 -0.022468057 0.015563136 0.026042518 18 8 -0.000316029 -0.000047481 -0.000745380 19 16 0.002617643 -0.002416006 -0.000718708 ------------------------------------------------------------------- Cartesian Forces: Max 0.029304674 RMS 0.007353860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033131452 RMS 0.003493738 Search for a saddle point. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05395 0.00287 0.00774 0.00998 0.01190 Eigenvalues --- 0.01238 0.01805 0.02049 0.02245 0.02548 Eigenvalues --- 0.02745 0.02962 0.03015 0.03333 0.03792 Eigenvalues --- 0.04350 0.05145 0.05822 0.06409 0.07024 Eigenvalues --- 0.07627 0.09632 0.10609 0.10952 0.11069 Eigenvalues --- 0.11153 0.12020 0.13095 0.14077 0.15106 Eigenvalues --- 0.15553 0.16242 0.16650 0.25319 0.25573 Eigenvalues --- 0.25750 0.26238 0.26478 0.26848 0.27187 Eigenvalues --- 0.27793 0.28039 0.28825 0.38501 0.41162 Eigenvalues --- 0.47125 0.48890 0.50976 0.52760 0.57379 Eigenvalues --- 0.68365 Eigenvectors required to have negative eigenvalues: R18 D28 R19 R15 D31 1 -0.84212 -0.19106 0.19087 -0.18769 -0.18031 A30 R9 D17 D20 A27 1 0.13360 0.12423 0.12109 0.11394 0.08136 RFO step: Lambda0=1.403872953D-02 Lambda=-6.62754204D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.06677831 RMS(Int)= 0.00310035 Iteration 2 RMS(Cart)= 0.00337725 RMS(Int)= 0.00085881 Iteration 3 RMS(Cart)= 0.00000531 RMS(Int)= 0.00085880 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58762 0.00048 0.00000 -0.01730 -0.01718 2.57044 R2 2.70076 0.00042 0.00000 0.02218 0.02235 2.72311 R3 2.06147 -0.00005 0.00000 0.00008 0.00008 2.06155 R4 2.71392 0.00016 0.00000 0.02379 0.02373 2.73765 R5 2.05926 -0.00002 0.00000 0.00038 0.00038 2.05964 R6 2.69266 0.00162 0.00000 0.02505 0.02516 2.71782 R7 2.70950 -0.00226 0.00000 -0.04919 -0.04882 2.66068 R8 2.72462 0.00008 0.00000 0.02713 0.02702 2.75164 R9 2.65238 0.00055 0.00000 -0.04971 -0.04979 2.60259 R10 2.58239 0.00074 0.00000 -0.01815 -0.01810 2.56429 R11 2.06132 -0.00003 0.00000 0.00031 0.00031 2.06163 R12 2.05673 0.00001 0.00000 -0.00028 -0.00028 2.05645 R13 2.07947 0.00018 0.00000 -0.00997 -0.00997 2.06950 R14 2.07115 0.00017 0.00000 -0.00834 -0.00834 2.06281 R15 3.74119 0.00029 0.00000 0.14581 0.14577 3.88696 R16 2.04748 0.00017 0.00000 0.00000 0.00000 2.04748 R17 2.04805 0.00011 0.00000 -0.00047 -0.00047 2.04757 R18 3.97329 -0.03313 0.00000 0.16561 0.16549 4.13878 R19 2.84079 0.00450 0.00000 -0.06189 -0.06224 2.77855 R20 2.75540 -0.00065 0.00000 -0.01788 -0.01788 2.73752 A1 2.10398 0.00014 0.00000 0.00225 0.00233 2.10631 A2 2.11104 -0.00014 0.00000 0.00662 0.00658 2.11762 A3 2.06815 0.00000 0.00000 -0.00887 -0.00890 2.05925 A4 2.11503 -0.00029 0.00000 0.00581 0.00565 2.12068 A5 2.10619 0.00005 0.00000 0.00529 0.00536 2.11155 A6 2.06189 0.00023 0.00000 -0.01114 -0.01107 2.05082 A7 2.06494 0.00026 0.00000 -0.00721 -0.00723 2.05772 A8 2.09573 0.00103 0.00000 -0.00189 -0.00122 2.09451 A9 2.11777 -0.00130 0.00000 0.00586 0.00467 2.12244 A10 2.07647 -0.00017 0.00000 -0.00823 -0.00788 2.06859 A11 2.10907 -0.00013 0.00000 0.00630 0.00483 2.11390 A12 2.09197 0.00023 0.00000 0.00061 0.00166 2.09363 A13 2.11356 -0.00019 0.00000 0.00597 0.00570 2.11926 A14 2.05885 0.00017 0.00000 -0.01239 -0.01226 2.04659 A15 2.11067 0.00003 0.00000 0.00643 0.00657 2.11723 A16 2.09114 0.00026 0.00000 0.00142 0.00144 2.09258 A17 2.07327 -0.00006 0.00000 -0.00867 -0.00868 2.06459 A18 2.11873 -0.00020 0.00000 0.00725 0.00725 2.12598 A19 2.03671 0.00118 0.00000 0.04995 0.04598 2.08269 A20 2.02558 0.00003 0.00000 0.03134 0.02954 2.05512 A21 1.90325 -0.00272 0.00000 -0.04239 -0.04200 1.86125 A22 1.86984 -0.00010 0.00000 0.02994 0.02664 1.89648 A23 1.75547 -0.00090 0.00000 -0.07292 -0.07183 1.68364 A24 1.84484 0.00254 0.00000 -0.01863 -0.01809 1.82675 A25 2.11956 -0.00049 0.00000 0.01385 0.01403 2.13359 A26 2.15109 0.00025 0.00000 0.01692 0.01352 2.16461 A27 1.62987 0.00200 0.00000 -0.03151 -0.03157 1.59830 A28 2.00443 -0.00002 0.00000 -0.02018 -0.02046 1.98397 A29 1.70851 -0.00104 0.00000 0.04393 0.04389 1.75240 A30 1.49241 0.00090 0.00000 -0.08873 -0.08740 1.40501 A31 2.02939 0.00391 0.00000 0.00715 0.00656 2.03596 A32 1.75762 -0.00171 0.00000 -0.00665 -0.00786 1.74976 A33 1.74878 0.00138 0.00000 -0.00011 0.00034 1.74912 A34 2.08624 -0.00100 0.00000 0.05121 0.05183 2.13807 D1 0.03043 0.00008 0.00000 0.00306 0.00302 0.03345 D2 -3.12503 -0.00037 0.00000 -0.00123 -0.00133 -3.12635 D3 -3.11637 0.00024 0.00000 0.00373 0.00374 -3.11264 D4 0.01135 -0.00021 0.00000 -0.00056 -0.00061 0.01075 D5 -0.00224 0.00034 0.00000 -0.00176 -0.00173 -0.00397 D6 3.12970 0.00004 0.00000 -0.00147 -0.00144 3.12826 D7 -3.13875 0.00018 0.00000 -0.00245 -0.00247 -3.14122 D8 -0.00680 -0.00012 0.00000 -0.00217 -0.00218 -0.00898 D9 -0.01664 -0.00081 0.00000 -0.00351 -0.00348 -0.02013 D10 -3.05520 -0.00055 0.00000 0.03132 0.03112 -3.02408 D11 3.13847 -0.00037 0.00000 0.00056 0.00060 3.13907 D12 0.09992 -0.00010 0.00000 0.03538 0.03520 0.13511 D13 -0.02369 0.00110 0.00000 0.00312 0.00312 -0.02057 D14 -3.05084 0.00165 0.00000 0.01637 0.01618 -3.03466 D15 3.01351 0.00098 0.00000 -0.03266 -0.03245 2.98106 D16 -0.01365 0.00153 0.00000 -0.01941 -0.01938 -0.03303 D17 -2.29584 0.00034 0.00000 -0.17509 -0.17680 -2.47264 D18 -0.06527 0.00140 0.00000 -0.04773 -0.04666 -0.11193 D19 2.01478 0.00267 0.00000 -0.08289 -0.08260 1.93218 D20 0.95197 0.00051 0.00000 -0.13838 -0.14016 0.81182 D21 -3.10065 0.00158 0.00000 -0.01103 -0.01001 -3.11066 D22 -1.02060 0.00284 0.00000 -0.04618 -0.04595 -1.06655 D23 0.05208 -0.00072 0.00000 -0.00190 -0.00196 0.05012 D24 -3.10554 -0.00018 0.00000 -0.00133 -0.00136 -3.10690 D25 3.08038 -0.00129 0.00000 -0.01463 -0.01465 3.06574 D26 -0.07724 -0.00075 0.00000 -0.01406 -0.01405 -0.09129 D27 2.75297 0.00150 0.00000 0.06971 0.06979 2.82275 D28 -0.53221 -0.00084 0.00000 0.16141 0.16190 -0.37031 D29 0.98353 0.00155 0.00000 0.03509 0.03534 1.01887 D30 -0.27318 0.00208 0.00000 0.08365 0.08365 -0.18953 D31 2.72483 -0.00026 0.00000 0.17534 0.17577 2.90059 D32 -2.04262 0.00213 0.00000 0.04903 0.04921 -1.99341 D33 -0.03920 -0.00002 0.00000 0.00101 0.00106 -0.03815 D34 3.11229 0.00029 0.00000 0.00081 0.00084 3.11314 D35 3.11890 -0.00058 0.00000 0.00060 0.00060 3.11950 D36 -0.01279 -0.00027 0.00000 0.00040 0.00039 -0.01240 D37 0.60251 0.00169 0.00000 0.05763 0.05752 0.66004 D38 2.74815 0.00052 0.00000 0.11025 0.11059 2.85874 D39 -1.54823 0.00204 0.00000 0.05830 0.05704 -1.49120 D40 0.59740 0.00087 0.00000 0.11091 0.11011 0.70751 D41 2.79178 0.00170 0.00000 0.05894 0.05846 2.85024 D42 -1.34577 0.00053 0.00000 0.11156 0.11153 -1.23424 D43 -1.20581 -0.00036 0.00000 0.01498 0.01497 -1.19084 D44 2.94120 -0.00009 0.00000 0.00024 0.00070 2.94190 D45 0.94290 -0.00020 0.00000 0.03198 0.03497 0.97787 D46 0.37142 0.00071 0.00000 -0.05659 -0.05600 0.31542 D47 -1.51897 0.00055 0.00000 -0.07186 -0.07164 -1.59061 Item Value Threshold Converged? Maximum Force 0.033131 0.000450 NO RMS Force 0.003494 0.000300 NO Maximum Displacement 0.336278 0.001800 NO RMS Displacement 0.067381 0.001200 NO Predicted change in Energy= 3.710316D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811977 -1.076280 -0.346789 2 6 0 -1.592935 -1.515180 0.067339 3 6 0 -0.571711 -0.594504 0.523626 4 6 0 -0.875212 0.811166 0.503198 5 6 0 -2.175673 1.234481 0.003344 6 6 0 -3.112952 0.332481 -0.382988 7 1 0 1.268462 -0.650683 1.665056 8 1 0 -3.588152 -1.773915 -0.664546 9 1 0 -1.355226 -2.578735 0.083281 10 6 0 0.723744 -1.065608 0.810400 11 6 0 0.085764 1.751226 0.802499 12 1 0 -2.371659 2.307047 -0.034124 13 1 0 -4.096117 0.641034 -0.732873 14 1 0 -0.017373 2.792777 0.522383 15 1 0 0.983453 1.540589 1.371550 16 1 0 0.890757 -2.143920 0.779929 17 8 0 1.377902 1.033085 -0.813484 18 8 0 3.252634 -0.518498 -0.021358 19 16 0 1.962590 -0.305451 -0.645011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360220 0.000000 3 C 2.451229 1.448703 0.000000 4 C 2.834783 2.473255 1.438207 0.000000 5 C 2.422209 2.811462 2.487685 1.456107 0.000000 6 C 1.441008 2.434563 2.852921 2.453966 1.356964 7 H 4.569315 3.389344 2.166161 2.842931 4.263472 8 H 1.090923 2.140909 3.449882 3.925089 3.389930 9 H 2.136458 1.089912 2.178296 3.449373 3.901300 10 C 3.720285 2.474117 1.407971 2.484616 3.787924 11 C 4.208629 3.745384 2.452039 1.377232 2.453522 12 H 3.426156 3.902067 3.459754 2.183055 1.090968 13 H 2.178817 3.399341 3.940404 3.454135 2.140631 14 H 4.851275 4.609551 3.432341 2.159406 2.712184 15 H 4.919957 4.204339 2.774190 2.177321 3.456264 16 H 4.014921 2.659291 2.145971 3.453659 4.628139 17 O 4.714054 4.011904 2.870174 2.619049 3.651802 18 O 6.098896 4.947806 3.863728 4.368326 5.704389 19 S 4.845576 3.822649 2.805698 3.258579 4.462843 6 7 8 9 10 6 C 0.000000 7 H 4.935371 0.000000 8 H 2.177612 5.502309 0.000000 9 H 3.432519 3.619825 2.488562 0.000000 10 C 4.254299 1.095134 4.611899 2.672147 0.000000 11 C 3.694591 2.812818 5.298727 4.619772 2.888189 12 H 2.137787 4.988573 4.304828 4.991772 4.655056 13 H 1.088227 6.016420 2.468740 4.306449 5.340915 14 H 4.056521 3.849220 5.917258 5.553000 3.939460 15 H 4.617192 2.229136 6.002600 4.908960 2.678545 16 H 4.849188 1.776476 4.720598 2.391406 1.091594 17 O 4.565516 2.998368 5.706411 4.617296 2.733026 18 O 6.432389 2.607375 6.984706 5.048554 2.717800 19 S 5.122181 2.436680 5.741734 4.087314 2.056890 11 12 13 14 15 11 C 0.000000 12 H 2.654770 0.000000 13 H 4.591081 2.497520 0.000000 14 H 1.083481 2.467447 4.779311 0.000000 15 H 1.083528 3.717547 5.571340 1.814032 0.000000 16 H 3.977522 5.578274 5.908760 5.026132 3.732855 17 O 2.190147 4.036036 5.488632 2.613015 2.277613 18 O 3.982392 6.294167 7.473614 4.685418 3.365890 19 S 3.138101 5.097454 6.132820 3.857730 2.903978 16 17 18 19 16 H 0.000000 17 O 3.587427 0.000000 18 O 2.976998 2.559198 0.000000 19 S 2.561103 1.470347 1.448636 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 -2.752294 -1.146912 -0.360070 2 6 0 -1.533015 -1.539251 0.097783 3 6 0 -0.549177 -0.577372 0.551206 4 6 0 -0.889846 0.818099 0.480174 5 6 0 -2.187841 1.190045 -0.064906 6 6 0 -3.090112 0.251246 -0.446891 7 1 0 1.261603 -0.548338 1.739688 8 1 0 -3.500865 -1.874997 -0.675738 9 1 0 -1.267203 -2.594850 0.152215 10 6 0 0.750634 -1.003574 0.884708 11 6 0 0.037338 1.792982 0.774627 12 1 0 -2.411644 2.255161 -0.140075 13 1 0 -4.071831 0.521809 -0.830638 14 1 0 -0.086549 2.822433 0.460282 15 1 0 0.925312 1.624432 1.372227 16 1 0 0.947403 -2.077266 0.891440 17 8 0 1.389871 1.062986 -0.785662 18 8 0 3.284580 -0.411622 0.100397 19 16 0 2.005878 -0.253180 -0.561691 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1712248 0.6857137 0.5867030 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 338.4923149003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.006254 0.000867 -0.004716 Ang= 0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.634367547207E-03 A.U. after 17 cycles NFock= 16 Conv=0.86D-08 -V/T= 1.0000 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 -0.001030842 0.000294750 -0.000255933 2 6 0.000750475 -0.000933700 0.000241062 3 6 0.002460968 -0.005012796 -0.000962341 4 6 -0.003677422 0.003395701 0.000054840 5 6 0.001017497 0.001084480 0.001484505 6 6 -0.000741042 -0.001312182 -0.000603220 7 1 0.000480554 0.001357997 -0.000118750 8 1 0.000142042 0.000032298 -0.000039045 9 1 -0.000119645 -0.000013218 0.000039294 10 6 -0.007682186 -0.003678983 0.006240483 11 6 0.013598518 -0.003745740 -0.015303056 12 1 -0.000043593 -0.000065619 0.000026264 13 1 0.000039473 0.000057588 -0.000129349 14 1 -0.001102107 0.000473695 0.001523071 15 1 -0.000561026 0.000567515 0.001297742 16 1 0.000907489 -0.000559527 -0.000142799 17 8 -0.010379085 0.011162836 0.011599771 18 8 -0.000294500 -0.000258839 -0.000930323 19 16 0.006234432 -0.002846258 -0.004022216 ------------------------------------------------------------------- Cartesian Forces: Max 0.015303056 RMS 0.004296068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014083553 RMS 0.001913451 Search for a saddle point. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05197 0.00199 0.00773 0.00979 0.01185 Eigenvalues --- 0.01226 0.01792 0.02047 0.02235 0.02548 Eigenvalues --- 0.02710 0.02890 0.03015 0.03294 0.03764 Eigenvalues --- 0.04353 0.05111 0.05655 0.06389 0.06986 Eigenvalues --- 0.07604 0.09634 0.10578 0.10952 0.11068 Eigenvalues --- 0.11152 0.11958 0.13015 0.14033 0.15104 Eigenvalues --- 0.15546 0.16184 0.16617 0.25318 0.25570 Eigenvalues --- 0.25741 0.26237 0.26481 0.26847 0.27183 Eigenvalues --- 0.27791 0.28039 0.28826 0.38472 0.41137 Eigenvalues --- 0.47124 0.48880 0.50951 0.52744 0.57376 Eigenvalues --- 0.68355 Eigenvectors required to have negative eigenvalues: R18 R15 D28 R19 D31 1 0.83542 0.23316 0.18624 -0.17980 0.17078 A30 D20 D17 R9 R7 1 -0.12834 -0.12639 -0.12546 -0.12044 -0.08557 RFO step: Lambda0=3.001539325D-03 Lambda=-5.38788777D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.916 Iteration 1 RMS(Cart)= 0.07712058 RMS(Int)= 0.00482850 Iteration 2 RMS(Cart)= 0.00524936 RMS(Int)= 0.00148695 Iteration 3 RMS(Cart)= 0.00001157 RMS(Int)= 0.00148692 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00148692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57044 0.00095 0.00000 -0.00791 -0.00771 2.56274 R2 2.72311 0.00021 0.00000 0.01235 0.01271 2.73582 R3 2.06155 -0.00011 0.00000 -0.00072 -0.00072 2.06083 R4 2.73765 0.00033 0.00000 0.01580 0.01566 2.75331 R5 2.05964 -0.00001 0.00000 -0.00029 -0.00029 2.05934 R6 2.71782 0.00483 0.00000 0.03730 0.03725 2.75507 R7 2.66068 -0.00176 0.00000 -0.05436 -0.05416 2.60651 R8 2.75164 -0.00052 0.00000 0.01035 0.01015 2.76180 R9 2.60259 0.00329 0.00000 -0.02119 -0.02108 2.58151 R10 2.56429 0.00178 0.00000 -0.00513 -0.00497 2.55931 R11 2.06163 -0.00006 0.00000 -0.00025 -0.00025 2.06138 R12 2.05645 0.00002 0.00000 -0.00036 -0.00036 2.05609 R13 2.06950 0.00066 0.00000 -0.01137 -0.01137 2.05814 R14 2.06281 0.00070 0.00000 -0.01108 -0.01108 2.05173 R15 3.88696 0.00620 0.00000 0.21923 0.21848 4.10544 R16 2.04748 0.00017 0.00000 0.00088 0.00088 2.04836 R17 2.04757 0.00011 0.00000 -0.00018 -0.00018 2.04739 R18 4.13878 -0.01408 0.00000 0.04452 0.04506 4.18384 R19 2.77855 0.00649 0.00000 -0.01243 -0.01272 2.76583 R20 2.73752 -0.00062 0.00000 -0.02485 -0.02485 2.71268 A1 2.10631 0.00029 0.00000 0.00238 0.00249 2.10880 A2 2.11762 -0.00020 0.00000 0.00292 0.00286 2.12048 A3 2.05925 -0.00008 0.00000 -0.00528 -0.00534 2.05391 A4 2.12068 -0.00024 0.00000 0.00312 0.00273 2.12341 A5 2.11155 0.00001 0.00000 0.00363 0.00382 2.11537 A6 2.05082 0.00022 0.00000 -0.00682 -0.00662 2.04419 A7 2.05772 0.00002 0.00000 -0.00584 -0.00569 2.05203 A8 2.09451 0.00042 0.00000 0.00632 0.00812 2.10263 A9 2.12244 -0.00041 0.00000 -0.00200 -0.00403 2.11841 A10 2.06859 -0.00052 0.00000 -0.00639 -0.00608 2.06251 A11 2.11390 0.00035 0.00000 -0.00046 -0.00248 2.11142 A12 2.09363 0.00016 0.00000 0.00678 0.00847 2.10211 A13 2.11926 -0.00010 0.00000 0.00381 0.00333 2.12258 A14 2.04659 0.00009 0.00000 -0.00555 -0.00532 2.04127 A15 2.11723 0.00002 0.00000 0.00187 0.00209 2.11932 A16 2.09258 0.00058 0.00000 0.00390 0.00396 2.09654 A17 2.06459 -0.00024 0.00000 -0.00551 -0.00555 2.05904 A18 2.12598 -0.00034 0.00000 0.00163 0.00160 2.12757 A19 2.08269 0.00066 0.00000 0.04849 0.03998 2.12267 A20 2.05512 0.00036 0.00000 0.04596 0.04195 2.09708 A21 1.86125 -0.00158 0.00000 -0.06527 -0.06592 1.79533 A22 1.89648 0.00008 0.00000 0.04067 0.03441 1.93089 A23 1.68364 -0.00104 0.00000 -0.09613 -0.09467 1.58897 A24 1.82675 0.00119 0.00000 -0.02670 -0.02413 1.80262 A25 2.13359 -0.00008 0.00000 0.00644 0.00725 2.14084 A26 2.16461 0.00004 0.00000 0.00932 0.00791 2.17252 A27 1.59830 0.00091 0.00000 0.00004 -0.00088 1.59743 A28 1.98397 -0.00005 0.00000 -0.01636 -0.01584 1.96813 A29 1.75240 0.00002 0.00000 0.05904 0.05877 1.81117 A30 1.40501 0.00107 0.00000 -0.04559 -0.04475 1.36026 A31 2.03596 0.00212 0.00000 0.02708 0.02504 2.06100 A32 1.74976 -0.00109 0.00000 -0.01910 -0.02292 1.72684 A33 1.74912 0.00118 0.00000 0.00236 0.00388 1.75300 A34 2.13807 -0.00047 0.00000 0.05051 0.05177 2.18984 D1 0.03345 -0.00011 0.00000 -0.00769 -0.00761 0.02584 D2 -3.12635 -0.00037 0.00000 -0.01214 -0.01220 -3.13855 D3 -3.11264 0.00004 0.00000 -0.00471 -0.00459 -3.11723 D4 0.01075 -0.00022 0.00000 -0.00916 -0.00918 0.00157 D5 -0.00397 0.00020 0.00000 0.00097 0.00110 -0.00287 D6 3.12826 0.00004 0.00000 0.00234 0.00238 3.13064 D7 -3.14122 0.00006 0.00000 -0.00193 -0.00182 3.14014 D8 -0.00898 -0.00010 0.00000 -0.00055 -0.00055 -0.00953 D9 -0.02013 -0.00040 0.00000 -0.00196 -0.00224 -0.02237 D10 -3.02408 -0.00057 0.00000 0.01038 0.01036 -3.01372 D11 3.13907 -0.00015 0.00000 0.00223 0.00207 3.14114 D12 0.13511 -0.00032 0.00000 0.01458 0.01466 0.14978 D13 -0.02057 0.00079 0.00000 0.01771 0.01790 -0.00266 D14 -3.03466 0.00094 0.00000 0.01785 0.01804 -3.01661 D15 2.98106 0.00103 0.00000 0.00584 0.00620 2.98726 D16 -0.03303 0.00118 0.00000 0.00598 0.00634 -0.02670 D17 -2.47264 -0.00020 0.00000 -0.21278 -0.21519 -2.68783 D18 -0.11193 0.00127 0.00000 -0.01701 -0.01476 -0.12669 D19 1.93218 0.00184 0.00000 -0.07199 -0.07085 1.86133 D20 0.81182 -0.00042 0.00000 -0.19970 -0.20203 0.60979 D21 -3.11066 0.00106 0.00000 -0.00393 -0.00160 -3.11225 D22 -1.06655 0.00163 0.00000 -0.05891 -0.05769 -1.12423 D23 0.05012 -0.00073 0.00000 -0.02494 -0.02501 0.02511 D24 -3.10690 -0.00023 0.00000 -0.01516 -0.01513 -3.12203 D25 3.06574 -0.00086 0.00000 -0.02561 -0.02596 3.03977 D26 -0.09129 -0.00036 0.00000 -0.01584 -0.01608 -0.10737 D27 2.82275 0.00158 0.00000 0.10770 0.10779 2.93055 D28 -0.37031 -0.00094 0.00000 0.09198 0.09216 -0.27815 D29 1.01887 0.00097 0.00000 0.03593 0.03624 1.05511 D30 -0.18953 0.00178 0.00000 0.10880 0.10901 -0.08052 D31 2.90059 -0.00074 0.00000 0.09308 0.09338 2.99397 D32 -1.99341 0.00117 0.00000 0.03704 0.03745 -1.95596 D33 -0.03815 0.00019 0.00000 0.01528 0.01528 -0.02286 D34 3.11314 0.00035 0.00000 0.01390 0.01399 3.12713 D35 3.11950 -0.00033 0.00000 0.00518 0.00503 3.12453 D36 -0.01240 -0.00017 0.00000 0.00379 0.00374 -0.00866 D37 0.66004 0.00100 0.00000 0.12029 0.12069 0.78072 D38 2.85874 0.00053 0.00000 0.16872 0.16953 3.02828 D39 -1.49120 0.00124 0.00000 0.13032 0.12828 -1.36291 D40 0.70751 0.00077 0.00000 0.17875 0.17713 0.88464 D41 2.85024 0.00123 0.00000 0.12451 0.12410 2.97434 D42 -1.23424 0.00076 0.00000 0.17294 0.17295 -1.06129 D43 -1.19084 0.00058 0.00000 0.06937 0.07164 -1.11920 D44 2.94190 0.00045 0.00000 0.05370 0.05404 2.99594 D45 0.97787 0.00037 0.00000 0.08252 0.08433 1.06219 D46 0.31542 0.00045 0.00000 -0.11539 -0.11537 0.20006 D47 -1.59061 -0.00004 0.00000 -0.12514 -0.12419 -1.71480 Item Value Threshold Converged? Maximum Force 0.014084 0.000450 NO RMS Force 0.001913 0.000300 NO Maximum Displacement 0.441310 0.001800 NO RMS Displacement 0.079125 0.001200 NO Predicted change in Energy=-2.096961D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783571 -1.084313 -0.380414 2 6 0 -1.587681 -1.523993 0.083968 3 6 0 -0.575294 -0.602515 0.582738 4 6 0 -0.880194 0.822531 0.540141 5 6 0 -2.173717 1.235550 -0.000358 6 6 0 -3.086706 0.330574 -0.426601 7 1 0 1.307365 -0.542909 1.639099 8 1 0 -3.548029 -1.777936 -0.732230 9 1 0 -1.351980 -2.587384 0.118830 10 6 0 0.685397 -1.057760 0.908164 11 6 0 0.068794 1.754212 0.852478 12 1 0 -2.373552 2.307180 -0.040285 13 1 0 -4.056240 0.632316 -0.817468 14 1 0 -0.060307 2.811255 0.650159 15 1 0 0.992823 1.537130 1.374848 16 1 0 0.897821 -2.122506 0.907347 17 8 0 1.377693 1.058792 -0.792194 18 8 0 3.215999 -0.665435 -0.254889 19 16 0 1.907698 -0.303677 -0.721901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356141 0.000000 3 C 2.456883 1.456990 0.000000 4 C 2.847159 2.492951 1.457921 0.000000 5 C 2.428606 2.822344 2.504684 1.461481 0.000000 6 C 1.447733 2.438682 2.862972 2.458720 1.354331 7 H 4.594268 3.429614 2.159596 2.803132 4.238947 8 H 1.090543 2.138604 3.456574 3.936838 3.391971 9 H 2.134928 1.089758 2.181320 3.468084 3.912069 10 C 3.700659 2.462429 1.379308 2.474269 3.776138 11 C 4.208709 3.752485 2.458001 1.366076 2.454628 12 H 3.433079 3.912916 3.476811 2.184306 1.090834 13 H 2.181174 3.399417 3.949983 3.459270 2.139030 14 H 4.863506 4.631178 3.453054 2.153913 2.715239 15 H 4.920778 4.206643 2.768485 2.171539 3.465418 16 H 4.035941 2.685870 2.141451 3.459685 4.640562 17 O 4.698785 4.028881 2.909388 2.632297 3.642906 18 O 6.015485 4.891553 3.883231 4.430002 5.720802 19 S 4.768019 3.788967 2.820751 3.260895 4.421289 6 7 8 9 10 6 C 0.000000 7 H 4.933350 0.000000 8 H 2.179918 5.542864 0.000000 9 H 3.438204 3.682827 2.490409 0.000000 10 C 4.235307 1.089119 4.596895 2.667153 0.000000 11 C 3.690524 2.725728 5.297997 4.626694 2.879320 12 H 2.136539 4.948988 4.306548 5.002568 4.645378 13 H 1.088036 6.015324 2.464723 4.307685 5.321398 14 H 4.058605 3.754856 5.927552 5.576382 3.948660 15 H 4.619908 2.120218 6.004063 4.907881 2.654384 16 H 4.865539 1.788383 4.751055 2.428884 1.085730 17 O 4.538151 2.912314 5.684484 4.644963 2.801836 18 O 6.383229 2.691671 6.871506 4.969909 2.812572 19 S 5.043168 2.447846 5.651415 4.067880 2.172504 11 12 13 14 15 11 C 0.000000 12 H 2.658543 0.000000 13 H 4.589474 2.498123 0.000000 14 H 1.083946 2.466152 4.782173 0.000000 15 H 1.083432 3.732031 5.578348 1.804896 0.000000 16 H 3.964749 5.587666 5.925095 5.032509 3.690598 17 O 2.213994 4.024385 5.450701 2.686885 2.252332 18 O 4.121390 6.334475 7.408517 4.862167 3.528434 19 S 3.177285 5.060659 6.037695 3.931716 2.936311 16 17 18 19 16 H 0.000000 17 O 3.638595 0.000000 18 O 2.974524 2.577019 0.000000 19 S 2.642430 1.463615 1.435487 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 -2.686832 -1.191205 -0.402395 2 6 0 -1.497062 -1.555524 0.136900 3 6 0 -0.546957 -0.567753 0.631297 4 6 0 -0.906787 0.839033 0.500871 5 6 0 -2.189390 1.168753 -0.117303 6 6 0 -3.044323 0.205339 -0.535794 7 1 0 1.280616 -0.374778 1.765577 8 1 0 -3.405502 -1.933643 -0.751081 9 1 0 -1.220530 -2.604786 0.237657 10 6 0 0.714579 -0.951831 1.035651 11 6 0 -0.011704 1.824898 0.805926 12 1 0 -2.430220 2.227511 -0.221951 13 1 0 -4.006020 0.445381 -0.984505 14 1 0 -0.173797 2.863947 0.543167 15 1 0 0.895045 1.674008 1.379393 16 1 0 0.969593 -2.005233 1.099849 17 8 0 1.399230 1.104086 -0.740510 18 8 0 3.278628 -0.510898 -0.032898 19 16 0 1.979925 -0.229260 -0.575735 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0699411 0.6917326 0.5934684 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 337.9089765033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006270 0.001819 -0.003489 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131293816884E-02 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 1.0000 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 0.000220607 0.000379734 0.000320141 2 6 -0.001043067 -0.000420877 0.000804797 3 6 -0.003072874 0.001711630 -0.003795534 4 6 -0.001510081 0.000348285 0.000245832 5 6 0.000134774 -0.000377881 0.001173197 6 6 0.000578463 -0.000340923 -0.000048520 7 1 0.000683555 0.000709262 0.001177482 8 1 0.000124519 0.000011092 -0.000103560 9 1 -0.000042176 0.000021470 -0.000130223 10 6 -0.002850341 -0.005011663 0.008059688 11 6 0.003861435 -0.000020371 -0.004841458 12 1 -0.000066232 -0.000081002 0.000083453 13 1 0.000038372 0.000033254 -0.000012995 14 1 -0.000448351 -0.000418150 -0.000343771 15 1 -0.000632606 0.000200228 0.001053271 16 1 0.001008975 -0.001283854 -0.000119800 17 8 -0.000309454 -0.001407078 0.004261519 18 8 0.001456080 -0.000684207 0.000340739 19 16 0.001868401 0.006631052 -0.008124258 ------------------------------------------------------------------- Cartesian Forces: Max 0.008124258 RMS 0.002345369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008426608 RMS 0.001174168 Search for a saddle point. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05215 0.00268 0.00776 0.01048 0.01195 Eigenvalues --- 0.01331 0.01800 0.02044 0.02226 0.02548 Eigenvalues --- 0.02671 0.02857 0.03014 0.03260 0.03745 Eigenvalues --- 0.04339 0.05079 0.05496 0.06385 0.06963 Eigenvalues --- 0.07502 0.09629 0.10520 0.10951 0.11067 Eigenvalues --- 0.11150 0.11838 0.12897 0.13974 0.15103 Eigenvalues --- 0.15543 0.16090 0.16591 0.25314 0.25567 Eigenvalues --- 0.25722 0.26237 0.26479 0.26838 0.27179 Eigenvalues --- 0.27791 0.28039 0.28801 0.38500 0.41085 Eigenvalues --- 0.47123 0.48863 0.50922 0.52723 0.57375 Eigenvalues --- 0.68349 Eigenvectors required to have negative eigenvalues: R18 R15 R19 D28 D31 1 0.83152 0.25520 -0.18705 0.18152 0.16606 D20 A30 D17 R9 R7 1 -0.12875 -0.12618 -0.12528 -0.12207 -0.08124 RFO step: Lambda0=4.023449270D-05 Lambda=-2.84172281D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05609669 RMS(Int)= 0.00413186 Iteration 2 RMS(Cart)= 0.00503103 RMS(Int)= 0.00119001 Iteration 3 RMS(Cart)= 0.00001201 RMS(Int)= 0.00118998 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56274 -0.00061 0.00000 -0.00578 -0.00556 2.55717 R2 2.73582 -0.00048 0.00000 0.00449 0.00488 2.74070 R3 2.06083 -0.00006 0.00000 -0.00045 -0.00045 2.06038 R4 2.75331 0.00032 0.00000 0.00888 0.00871 2.76203 R5 2.05934 -0.00003 0.00000 -0.00042 -0.00042 2.05892 R6 2.75507 0.00055 0.00000 0.01078 0.01125 2.76632 R7 2.60651 0.00430 0.00000 -0.01031 -0.00988 2.59663 R8 2.76180 -0.00092 0.00000 0.00090 0.00070 2.76250 R9 2.58151 0.00102 0.00000 0.00033 0.00079 2.58230 R10 2.55931 -0.00032 0.00000 -0.00345 -0.00327 2.55605 R11 2.06138 -0.00007 0.00000 -0.00018 -0.00018 2.06119 R12 2.05609 -0.00002 0.00000 -0.00012 -0.00012 2.05597 R13 2.05814 0.00152 0.00000 -0.00614 -0.00614 2.05200 R14 2.05173 0.00146 0.00000 -0.00690 -0.00690 2.04484 R15 4.10544 0.00843 0.00000 0.19084 0.19031 4.29575 R16 2.04836 -0.00029 0.00000 -0.00024 -0.00024 2.04812 R17 2.04739 -0.00007 0.00000 -0.00105 -0.00105 2.04634 R18 4.18384 -0.00309 0.00000 -0.07057 -0.07063 4.11322 R19 2.76583 -0.00257 0.00000 -0.03387 -0.03468 2.73115 R20 2.71268 0.00161 0.00000 -0.01260 -0.01260 2.70008 A1 2.10880 0.00006 0.00000 0.00049 0.00066 2.10946 A2 2.12048 -0.00008 0.00000 0.00172 0.00164 2.12212 A3 2.05391 0.00002 0.00000 -0.00221 -0.00230 2.05161 A4 2.12341 -0.00024 0.00000 -0.00053 -0.00093 2.12248 A5 2.11537 0.00003 0.00000 0.00385 0.00404 2.11941 A6 2.04419 0.00021 0.00000 -0.00327 -0.00307 2.04112 A7 2.05203 0.00002 0.00000 -0.00047 -0.00034 2.05169 A8 2.10263 0.00039 0.00000 0.00067 0.00251 2.10514 A9 2.11841 -0.00037 0.00000 0.00281 0.00063 2.11904 A10 2.06251 -0.00022 0.00000 -0.00321 -0.00296 2.05955 A11 2.11142 0.00042 0.00000 0.00545 0.00343 2.11485 A12 2.10211 -0.00022 0.00000 -0.00119 0.00053 2.10264 A13 2.12258 0.00009 0.00000 0.00182 0.00137 2.12395 A14 2.04127 0.00000 0.00000 -0.00139 -0.00117 2.04010 A15 2.11932 -0.00009 0.00000 -0.00041 -0.00019 2.11914 A16 2.09654 0.00029 0.00000 0.00247 0.00260 2.09914 A17 2.05904 -0.00010 0.00000 -0.00269 -0.00276 2.05628 A18 2.12757 -0.00018 0.00000 0.00026 0.00019 2.12776 A19 2.12267 0.00008 0.00000 0.01504 0.00952 2.13219 A20 2.09708 0.00061 0.00000 0.03182 0.03048 2.12756 A21 1.79533 -0.00168 0.00000 -0.05656 -0.05721 1.73812 A22 1.93089 -0.00028 0.00000 0.02386 0.02114 1.95203 A23 1.58897 -0.00004 0.00000 -0.06133 -0.06116 1.52781 A24 1.80262 0.00105 0.00000 -0.01305 -0.01161 1.79101 A25 2.14084 -0.00046 0.00000 -0.00699 -0.00594 2.13490 A26 2.17252 0.00009 0.00000 0.00040 -0.00124 2.17128 A27 1.59743 0.00099 0.00000 0.03640 0.03442 1.63184 A28 1.96813 0.00031 0.00000 0.00417 0.00393 1.97206 A29 1.81117 -0.00040 0.00000 0.00330 0.00379 1.81496 A30 1.36026 0.00023 0.00000 -0.00403 -0.00291 1.35735 A31 2.06100 0.00229 0.00000 0.06250 0.05785 2.11884 A32 1.72684 -0.00075 0.00000 -0.02861 -0.03331 1.69353 A33 1.75300 0.00001 0.00000 -0.00521 -0.00335 1.74965 A34 2.18984 0.00011 0.00000 0.05732 0.05916 2.24899 D1 0.02584 -0.00011 0.00000 -0.01228 -0.01223 0.01361 D2 -3.13855 -0.00011 0.00000 -0.00995 -0.01000 3.13464 D3 -3.11723 -0.00009 0.00000 -0.01017 -0.01009 -3.12732 D4 0.00157 -0.00009 0.00000 -0.00784 -0.00786 -0.00629 D5 -0.00287 0.00006 0.00000 0.00122 0.00132 -0.00155 D6 3.13064 0.00004 0.00000 0.00648 0.00649 3.13714 D7 3.14014 0.00005 0.00000 -0.00082 -0.00074 3.13940 D8 -0.00953 0.00002 0.00000 0.00445 0.00444 -0.00509 D9 -0.02237 -0.00005 0.00000 0.00699 0.00679 -0.01558 D10 -3.01372 -0.00034 0.00000 -0.01546 -0.01555 -3.02927 D11 3.14114 -0.00005 0.00000 0.00466 0.00457 -3.13748 D12 0.14978 -0.00034 0.00000 -0.01779 -0.01777 0.13201 D13 -0.00266 0.00024 0.00000 0.00847 0.00866 0.00599 D14 -3.01661 0.00040 0.00000 -0.00076 -0.00057 -3.01719 D15 2.98726 0.00061 0.00000 0.03094 0.03135 3.01861 D16 -0.02670 0.00077 0.00000 0.02170 0.02213 -0.00457 D17 -2.68783 0.00037 0.00000 -0.10504 -0.10571 -2.79354 D18 -0.12669 0.00111 0.00000 0.04423 0.04520 -0.08149 D19 1.86133 0.00150 0.00000 0.00223 0.00276 1.86409 D20 0.60979 0.00003 0.00000 -0.12806 -0.12885 0.48094 D21 -3.11225 0.00077 0.00000 0.02121 0.02206 -3.09019 D22 -1.12423 0.00116 0.00000 -0.02080 -0.02038 -1.14461 D23 0.02511 -0.00029 0.00000 -0.01958 -0.01964 0.00548 D24 -3.12203 -0.00010 0.00000 -0.01628 -0.01623 -3.13826 D25 3.03977 -0.00040 0.00000 -0.00989 -0.01025 3.02952 D26 -0.10737 -0.00021 0.00000 -0.00658 -0.00684 -0.11422 D27 2.93055 -0.00001 0.00000 0.01690 0.01675 2.94730 D28 -0.27815 -0.00105 0.00000 -0.03076 -0.03038 -0.30853 D29 1.05511 -0.00008 0.00000 -0.01025 -0.00991 1.04520 D30 -0.08052 0.00015 0.00000 0.00758 0.00754 -0.07297 D31 2.99397 -0.00089 0.00000 -0.04007 -0.03959 2.95439 D32 -1.95596 0.00008 0.00000 -0.01957 -0.01911 -1.97507 D33 -0.02286 0.00013 0.00000 0.01484 0.01481 -0.00806 D34 3.12713 0.00016 0.00000 0.00938 0.00943 3.13656 D35 3.12453 -0.00007 0.00000 0.01139 0.01125 3.13577 D36 -0.00866 -0.00005 0.00000 0.00592 0.00587 -0.00279 D37 0.78072 0.00019 0.00000 0.11989 0.11869 0.89941 D38 3.02828 0.00005 0.00000 0.16933 0.16902 -3.08589 D39 -1.36291 0.00040 0.00000 0.13120 0.12922 -1.23369 D40 0.88464 0.00026 0.00000 0.18064 0.17955 1.06419 D41 2.97434 0.00058 0.00000 0.12400 0.12320 3.09754 D42 -1.06129 0.00044 0.00000 0.17344 0.17353 -0.88776 D43 -1.11920 0.00031 0.00000 0.13250 0.13482 -0.98438 D44 2.99594 0.00056 0.00000 0.12772 0.12890 3.12484 D45 1.06219 0.00014 0.00000 0.12457 0.12586 1.18805 D46 0.20006 -0.00064 0.00000 -0.14492 -0.14625 0.05380 D47 -1.71480 -0.00010 0.00000 -0.13911 -0.13805 -1.85284 Item Value Threshold Converged? Maximum Force 0.008427 0.000450 NO RMS Force 0.001174 0.000300 NO Maximum Displacement 0.346898 0.001800 NO RMS Displacement 0.056587 0.001200 NO Predicted change in Energy=-1.870834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.771547 -1.091760 -0.394546 2 6 0 -1.588759 -1.531284 0.094304 3 6 0 -0.577924 -0.605429 0.601533 4 6 0 -0.881043 0.825590 0.544744 5 6 0 -2.172592 1.232279 -0.006175 6 6 0 -3.073789 0.325694 -0.448308 7 1 0 1.316020 -0.492812 1.629226 8 1 0 -3.530648 -1.783466 -0.760704 9 1 0 -1.354586 -2.594152 0.144941 10 6 0 0.665086 -1.060082 0.970740 11 6 0 0.062370 1.761594 0.862812 12 1 0 -2.378203 2.302834 -0.042827 13 1 0 -4.037865 0.624173 -0.854703 14 1 0 -0.077864 2.817297 0.661605 15 1 0 0.965766 1.554079 1.422661 16 1 0 0.911931 -2.113632 0.970428 17 8 0 1.431247 1.105886 -0.697284 18 8 0 3.176626 -0.793622 -0.438460 19 16 0 1.892092 -0.262079 -0.768556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353198 0.000000 3 C 2.457778 1.461601 0.000000 4 C 2.851754 2.501722 1.463872 0.000000 5 C 2.431201 2.826348 2.507877 1.461850 0.000000 6 C 1.450316 2.438875 2.863302 2.458491 1.352603 7 H 4.600282 3.445599 2.157744 2.782332 4.221479 8 H 1.090305 2.136719 3.458619 3.941037 3.392397 9 H 2.134480 1.089536 2.183278 3.475446 3.915807 10 C 3.698034 2.463734 1.374080 2.475429 3.776466 11 C 4.213510 3.762962 2.465977 1.366492 2.455681 12 H 3.435359 3.916949 3.480545 2.183798 1.090737 13 H 2.181680 3.397753 3.950156 3.458980 2.137531 14 H 4.863344 4.638405 3.459584 2.150733 2.710369 15 H 4.926481 4.220142 2.778616 2.170747 3.463296 16 H 4.058988 2.712963 2.151843 3.469148 4.654369 17 O 4.752344 4.086773 2.941478 2.639675 3.671684 18 O 5.955801 4.851481 3.900467 4.478082 5.736312 19 S 4.751608 3.804172 2.845348 3.255465 4.397270 6 7 8 9 10 6 C 0.000000 7 H 4.925091 0.000000 8 H 2.180567 5.555875 0.000000 9 H 3.439928 3.708217 2.492519 0.000000 10 C 4.232405 1.085871 4.596234 2.667281 0.000000 11 C 3.690032 2.690980 5.302173 4.636338 2.887347 12 H 2.134792 4.925310 4.305965 5.006348 4.647378 13 H 1.087975 6.006799 2.462282 4.307770 5.318524 14 H 4.051612 3.719681 5.925514 5.583973 3.960001 15 H 4.618166 2.086890 6.010328 4.921832 2.669921 16 H 4.883552 1.795650 4.779366 2.459559 1.082081 17 O 4.578869 2.825201 5.742193 4.707493 2.839142 18 O 6.349854 2.797796 6.787574 4.910616 2.892175 19 S 5.010789 2.476782 5.632121 4.100483 2.273214 11 12 13 14 15 11 C 0.000000 12 H 2.658857 0.000000 13 H 4.588629 2.496302 0.000000 14 H 1.083817 2.460174 4.773950 0.000000 15 H 1.082875 3.726985 5.575611 1.806679 0.000000 16 H 3.968716 5.599717 5.943665 5.038762 3.695878 17 O 2.176620 4.046345 5.492542 2.655734 2.216239 18 O 4.233323 6.371867 7.364256 4.984033 3.723355 19 S 3.178756 5.033972 5.996436 3.925384 2.992981 16 17 18 19 16 H 0.000000 17 O 3.662819 0.000000 18 O 2.975942 2.592579 0.000000 19 S 2.722687 1.445263 1.428821 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 -2.662091 -1.214178 -0.424205 2 6 0 -1.493477 -1.564479 0.161266 3 6 0 -0.556469 -0.560762 0.662109 4 6 0 -0.917118 0.847575 0.490532 5 6 0 -2.188977 1.155957 -0.160836 6 6 0 -3.021463 0.180879 -0.591792 7 1 0 1.264535 -0.291923 1.787956 8 1 0 -3.366807 -1.963403 -0.785870 9 1 0 -1.217118 -2.609522 0.297650 10 6 0 0.680158 -0.931123 1.132942 11 6 0 -0.036227 1.845858 0.798369 12 1 0 -2.438042 2.210923 -0.282157 13 1 0 -3.970917 0.406308 -1.072840 14 1 0 -0.209407 2.878350 0.517959 15 1 0 0.839413 1.718264 1.422541 16 1 0 0.971864 -1.969610 1.218683 17 8 0 1.452432 1.154907 -0.631370 18 8 0 3.259207 -0.639106 -0.142953 19 16 0 1.975460 -0.191509 -0.582478 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0069841 0.6932070 0.5931778 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 337.3431073392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001507 0.002494 0.000052 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.314255840959E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000572383 0.000720028 -0.000145218 2 6 0.000699720 0.000153910 0.001048845 3 6 0.001109689 -0.000109658 -0.000389062 4 6 0.001310694 0.000901841 0.000914914 5 6 0.000661043 0.000006996 -0.000013767 6 6 -0.000108124 -0.000756656 -0.000112254 7 1 0.000533328 -0.000168953 0.001648924 8 1 0.000021042 0.000002147 0.000016356 9 1 0.000010234 0.000027720 -0.000153564 10 6 -0.005787101 -0.000826660 0.003197160 11 6 -0.002650992 -0.001217410 0.000572314 12 1 -0.000027568 -0.000035381 0.000018812 13 1 -0.000044532 -0.000012271 0.000125682 14 1 0.000379566 -0.000545015 -0.000881618 15 1 0.000047777 -0.000065373 0.000088287 16 1 -0.000023123 -0.001069478 0.000142534 17 8 -0.000416271 0.004483880 -0.000574157 18 8 0.000553922 -0.000177703 0.000183306 19 16 0.004303077 -0.001311963 -0.005687492 ------------------------------------------------------------------- Cartesian Forces: Max 0.005787101 RMS 0.001570289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006709486 RMS 0.000909767 Search for a saddle point. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05252 0.00417 0.00783 0.01048 0.01195 Eigenvalues --- 0.01321 0.01800 0.02050 0.02222 0.02549 Eigenvalues --- 0.02651 0.02845 0.03015 0.03227 0.03728 Eigenvalues --- 0.04329 0.05069 0.05362 0.06398 0.06976 Eigenvalues --- 0.07379 0.09625 0.10428 0.10950 0.11067 Eigenvalues --- 0.11147 0.11709 0.12742 0.13882 0.15101 Eigenvalues --- 0.15542 0.15999 0.16586 0.25309 0.25567 Eigenvalues --- 0.25707 0.26236 0.26473 0.26828 0.27170 Eigenvalues --- 0.27785 0.28039 0.28787 0.38490 0.41019 Eigenvalues --- 0.47117 0.48834 0.50887 0.52687 0.57373 Eigenvalues --- 0.68338 Eigenvectors required to have negative eigenvalues: R18 R15 R19 D28 D31 1 0.82448 0.27104 -0.18607 0.17822 0.16252 D20 D17 A30 R9 R7 1 -0.13916 -0.13368 -0.12583 -0.12482 -0.08133 RFO step: Lambda0=5.710876816D-05 Lambda=-9.60644531D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03170695 RMS(Int)= 0.00111080 Iteration 2 RMS(Cart)= 0.00146288 RMS(Int)= 0.00032807 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00032806 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55717 0.00039 0.00000 0.00201 0.00206 2.55923 R2 2.74070 -0.00073 0.00000 -0.00265 -0.00256 2.73814 R3 2.06038 -0.00002 0.00000 -0.00022 -0.00022 2.06016 R4 2.76203 -0.00061 0.00000 -0.00079 -0.00082 2.76120 R5 2.05892 -0.00003 0.00000 -0.00033 -0.00033 2.05859 R6 2.76632 -0.00030 0.00000 0.00111 0.00133 2.76765 R7 2.59663 -0.00160 0.00000 -0.01335 -0.01317 2.58346 R8 2.76250 -0.00031 0.00000 -0.00379 -0.00384 2.75866 R9 2.58230 -0.00199 0.00000 -0.00120 -0.00107 2.58123 R10 2.55605 0.00024 0.00000 0.00262 0.00266 2.55871 R11 2.06119 -0.00003 0.00000 -0.00005 -0.00005 2.06115 R12 2.05597 -0.00001 0.00000 -0.00023 -0.00023 2.05574 R13 2.05200 0.00123 0.00000 -0.00052 -0.00052 2.05148 R14 2.04484 0.00104 0.00000 0.00038 0.00038 2.04522 R15 4.29575 0.00671 0.00000 0.11412 0.11395 4.40970 R16 2.04812 -0.00042 0.00000 -0.00007 -0.00007 2.04805 R17 2.04634 0.00010 0.00000 0.00167 0.00167 2.04801 R18 4.11322 0.00093 0.00000 -0.08516 -0.08520 4.02801 R19 2.73115 0.00395 0.00000 0.02432 0.02403 2.75518 R20 2.70008 0.00061 0.00000 -0.00639 -0.00639 2.69369 A1 2.10946 -0.00008 0.00000 -0.00008 -0.00003 2.10943 A2 2.12212 0.00003 0.00000 -0.00083 -0.00085 2.12126 A3 2.05161 0.00006 0.00000 0.00091 0.00089 2.05250 A4 2.12248 0.00010 0.00000 -0.00035 -0.00043 2.12205 A5 2.11941 -0.00010 0.00000 -0.00016 -0.00012 2.11929 A6 2.04112 0.00000 0.00000 0.00056 0.00060 2.04172 A7 2.05169 0.00005 0.00000 0.00002 0.00002 2.05171 A8 2.10514 -0.00037 0.00000 0.00434 0.00470 2.10984 A9 2.11904 0.00036 0.00000 -0.00348 -0.00387 2.11517 A10 2.05955 -0.00009 0.00000 0.00016 0.00020 2.05975 A11 2.11485 0.00043 0.00000 -0.00354 -0.00396 2.11089 A12 2.10264 -0.00034 0.00000 0.00322 0.00360 2.10624 A13 2.12395 0.00013 0.00000 0.00033 0.00024 2.12419 A14 2.04010 -0.00004 0.00000 0.00109 0.00113 2.04123 A15 2.11914 -0.00009 0.00000 -0.00143 -0.00139 2.11774 A16 2.09914 -0.00011 0.00000 -0.00007 -0.00003 2.09910 A17 2.05628 0.00005 0.00000 0.00085 0.00083 2.05711 A18 2.12776 0.00006 0.00000 -0.00077 -0.00079 2.12697 A19 2.13219 0.00001 0.00000 0.01283 0.01199 2.14418 A20 2.12756 -0.00009 0.00000 0.01034 0.01017 2.13772 A21 1.73812 0.00005 0.00000 -0.02555 -0.02596 1.71216 A22 1.95203 -0.00021 0.00000 -0.00301 -0.00345 1.94857 A23 1.52781 0.00040 0.00000 -0.01802 -0.01766 1.51014 A24 1.79101 0.00029 0.00000 -0.00596 -0.00557 1.78544 A25 2.13490 0.00008 0.00000 -0.00264 -0.00215 2.13275 A26 2.17128 -0.00020 0.00000 -0.00135 -0.00198 2.16930 A27 1.63184 0.00121 0.00000 0.03578 0.03552 1.66737 A28 1.97206 0.00012 0.00000 0.00218 0.00216 1.97422 A29 1.81496 -0.00154 0.00000 -0.03082 -0.03070 1.78426 A30 1.35735 0.00002 0.00000 0.00782 0.00804 1.36538 A31 2.11884 -0.00074 0.00000 0.01302 0.01126 2.13010 A32 1.69353 -0.00087 0.00000 -0.01874 -0.02026 1.67327 A33 1.74965 0.00018 0.00000 -0.00221 -0.00140 1.74825 A34 2.24899 0.00041 0.00000 0.01636 0.01674 2.26573 D1 0.01361 -0.00001 0.00000 0.00094 0.00095 0.01457 D2 3.13464 -0.00005 0.00000 0.00358 0.00358 3.13822 D3 -3.12732 0.00004 0.00000 0.00083 0.00083 -3.12648 D4 -0.00629 0.00000 0.00000 0.00346 0.00346 -0.00283 D5 -0.00155 0.00005 0.00000 -0.00133 -0.00132 -0.00287 D6 3.13714 0.00009 0.00000 0.00212 0.00211 3.13925 D7 3.13940 0.00000 0.00000 -0.00122 -0.00121 3.13820 D8 -0.00509 0.00004 0.00000 0.00223 0.00223 -0.00287 D9 -0.01558 -0.00003 0.00000 0.00414 0.00411 -0.01146 D10 -3.02927 -0.00037 0.00000 -0.00326 -0.00325 -3.03252 D11 -3.13748 0.00001 0.00000 0.00163 0.00161 -3.13587 D12 0.13201 -0.00033 0.00000 -0.00578 -0.00575 0.12625 D13 0.00599 0.00003 0.00000 -0.00861 -0.00859 -0.00260 D14 -3.01719 0.00004 0.00000 -0.00735 -0.00734 -3.02452 D15 3.01861 0.00031 0.00000 -0.00053 -0.00053 3.01808 D16 -0.00457 0.00033 0.00000 0.00073 0.00072 -0.00385 D17 -2.79354 0.00093 0.00000 -0.02358 -0.02383 -2.81737 D18 -0.08149 0.00005 0.00000 0.03357 0.03376 -0.04774 D19 1.86409 0.00042 0.00000 0.01173 0.01191 1.87599 D20 0.48094 0.00061 0.00000 -0.03156 -0.03178 0.44916 D21 -3.09019 -0.00027 0.00000 0.02559 0.02581 -3.06439 D22 -1.14461 0.00009 0.00000 0.00375 0.00396 -1.14066 D23 0.00548 0.00001 0.00000 0.00860 0.00860 0.01407 D24 -3.13826 -0.00005 0.00000 0.00265 0.00266 -3.13560 D25 3.02952 0.00005 0.00000 0.00687 0.00681 3.03633 D26 -0.11422 -0.00001 0.00000 0.00093 0.00088 -0.11334 D27 2.94730 -0.00018 0.00000 -0.00094 -0.00095 2.94635 D28 -0.30853 -0.00003 0.00000 -0.02163 -0.02155 -0.33008 D29 1.04520 0.00083 0.00000 0.01260 0.01251 1.05772 D30 -0.07297 -0.00019 0.00000 0.00057 0.00058 -0.07239 D31 2.95439 -0.00004 0.00000 -0.02012 -0.02002 2.93436 D32 -1.97507 0.00083 0.00000 0.01412 0.01404 -1.96103 D33 -0.00806 -0.00005 0.00000 -0.00360 -0.00362 -0.01167 D34 3.13656 -0.00009 0.00000 -0.00720 -0.00719 3.12937 D35 3.13577 0.00002 0.00000 0.00261 0.00258 3.13835 D36 -0.00279 -0.00002 0.00000 -0.00099 -0.00100 -0.00380 D37 0.89941 -0.00034 0.00000 0.06886 0.06850 0.96791 D38 -3.08589 -0.00016 0.00000 0.07901 0.07890 -3.00700 D39 -1.23369 -0.00043 0.00000 0.06036 0.06000 -1.17369 D40 1.06419 -0.00024 0.00000 0.07050 0.07039 1.13458 D41 3.09754 -0.00032 0.00000 0.06774 0.06755 -3.11810 D42 -0.88776 -0.00013 0.00000 0.07788 0.07794 -0.80982 D43 -0.98438 0.00067 0.00000 0.08112 0.08147 -0.90291 D44 3.12484 0.00054 0.00000 0.07916 0.07964 -3.07871 D45 1.18805 0.00020 0.00000 0.07124 0.07183 1.25988 D46 0.05380 -0.00029 0.00000 -0.08835 -0.08828 -0.03447 D47 -1.85284 0.00007 0.00000 -0.07530 -0.07474 -1.92758 Item Value Threshold Converged? Maximum Force 0.006709 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.186681 0.001800 NO RMS Displacement 0.032037 0.001200 NO Predicted change in Energy=-4.948166D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.771743 -1.096288 -0.392711 2 6 0 -1.593576 -1.537284 0.108823 3 6 0 -0.582036 -0.611358 0.613254 4 6 0 -0.880251 0.820898 0.544722 5 6 0 -2.161738 1.228031 -0.023704 6 6 0 -3.065482 0.320815 -0.463649 7 1 0 1.313723 -0.484876 1.636887 8 1 0 -3.531644 -1.788415 -0.756063 9 1 0 -1.364427 -2.600551 0.169344 10 6 0 0.650447 -1.060283 0.998539 11 6 0 0.065535 1.751569 0.868910 12 1 0 -2.363469 2.298852 -0.071622 13 1 0 -4.025796 0.620911 -0.877366 14 1 0 -0.066939 2.806661 0.659606 15 1 0 0.951738 1.542408 1.456644 16 1 0 0.915734 -2.109514 0.989768 17 8 0 1.456355 1.163896 -0.635646 18 8 0 3.147780 -0.823203 -0.537247 19 16 0 1.882108 -0.221160 -0.797059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354286 0.000000 3 C 2.458036 1.461165 0.000000 4 C 2.851687 2.501972 1.464577 0.000000 5 C 2.431199 2.826188 2.506896 1.459820 0.000000 6 C 1.448963 2.438599 2.862896 2.458074 1.354011 7 H 4.602622 3.448904 2.158177 2.776940 4.215501 8 H 1.090190 2.137101 3.458422 3.940868 3.392925 9 H 2.135240 1.089361 2.183136 3.475866 3.915483 10 C 3.694354 2.460643 1.367111 2.467352 3.766928 11 C 4.213327 3.761242 2.463358 1.365928 2.455932 12 H 3.434642 3.916789 3.480213 2.182696 1.090711 13 H 2.180897 3.397951 3.949674 3.457858 2.138234 14 H 4.863778 4.637223 3.456924 2.148937 2.710566 15 H 4.924139 4.216604 2.775334 2.169877 3.461792 16 H 4.066370 2.720322 2.151639 3.465681 4.651577 17 O 4.800443 4.141580 2.977636 2.640198 3.670039 18 O 5.927581 4.838159 3.908972 4.483164 5.715092 19 S 4.752648 3.825334 2.865875 3.242975 4.364736 6 7 8 9 10 6 C 0.000000 7 H 4.923295 0.000000 8 H 2.179831 5.559048 0.000000 9 H 3.439280 3.715138 2.492543 0.000000 10 C 4.225346 1.085596 4.593331 2.668277 0.000000 11 C 3.691347 2.673845 5.302049 4.634127 2.874967 12 H 2.135215 4.918322 4.305677 5.006027 4.638181 13 H 1.087853 6.004557 2.462469 4.307703 5.311561 14 H 4.053689 3.700746 5.926468 5.582273 3.947502 15 H 4.617128 2.067220 6.007593 4.917913 2.659819 16 H 4.885591 1.793490 4.788549 2.472518 1.082284 17 O 4.602975 2.811263 5.797480 4.772408 2.875243 18 O 6.318135 2.864453 6.752350 4.900842 2.941347 19 S 4.988341 2.513305 5.636193 4.139495 2.333513 11 12 13 14 15 11 C 0.000000 12 H 2.661613 0.000000 13 H 4.589865 2.495605 0.000000 14 H 1.083779 2.463049 4.776226 0.000000 15 H 1.083760 3.728056 5.574281 1.808676 0.000000 16 H 3.955427 5.595839 5.946439 5.024284 3.681820 17 O 2.131532 4.024588 5.514277 2.587814 2.185312 18 O 4.255228 6.351213 7.325391 4.994276 3.793984 19 S 3.157063 4.990155 5.968154 3.884374 3.009142 16 17 18 19 16 H 0.000000 17 O 3.694516 0.000000 18 O 2.994729 2.611352 0.000000 19 S 2.773537 1.457978 1.425442 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 -2.667294 -1.202157 -0.436364 2 6 0 -1.511885 -1.563155 0.170925 3 6 0 -0.569408 -0.567494 0.676299 4 6 0 -0.910881 0.844495 0.490108 5 6 0 -2.163574 1.163312 -0.188266 6 6 0 -3.003623 0.194738 -0.623614 7 1 0 1.246400 -0.300412 1.811743 8 1 0 -3.376498 -1.945649 -0.800732 9 1 0 -1.251305 -2.610438 0.319261 10 6 0 0.648388 -0.941992 1.171996 11 6 0 -0.021787 1.830420 0.811392 12 1 0 -2.397936 2.220022 -0.322763 13 1 0 -3.943028 0.429477 -1.119436 14 1 0 -0.175510 2.863443 0.521892 15 1 0 0.828709 1.695001 1.469308 16 1 0 0.949265 -1.978470 1.252778 17 8 0 1.488006 1.198647 -0.554192 18 8 0 3.235477 -0.710755 -0.208229 19 16 0 1.970777 -0.176570 -0.591722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9728531 0.6949629 0.5942307 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 337.1030612964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004295 0.001227 0.003557 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.350526164215E-02 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000879974 -0.000555188 0.000369861 2 6 -0.001039847 0.000032154 -0.000235333 3 6 -0.001580333 0.001712381 -0.000496413 4 6 0.000579469 -0.000296026 0.000445843 5 6 -0.001004203 -0.000501584 -0.000539745 6 6 0.000462659 0.000904025 0.000409900 7 1 0.000068384 -0.000145687 0.000829762 8 1 0.000013757 -0.000007581 0.000011485 9 1 -0.000032058 0.000025808 -0.000005597 10 6 0.000794036 -0.002510747 0.001847151 11 6 -0.002261045 0.000690686 0.002323000 12 1 0.000021475 -0.000030312 -0.000075061 13 1 0.000031064 0.000005392 0.000013045 14 1 0.000614812 -0.000341393 -0.000875187 15 1 -0.000083892 0.000078068 0.000310635 16 1 -0.000648586 -0.000663707 0.000369315 17 8 0.003699712 -0.007464909 -0.003070448 18 8 0.000790102 0.000141367 0.000519289 19 16 -0.001305480 0.008927255 -0.002151503 ------------------------------------------------------------------- Cartesian Forces: Max 0.008927255 RMS 0.001880714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007200038 RMS 0.000939413 Search for a saddle point. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05204 0.00305 0.00787 0.01065 0.01197 Eigenvalues --- 0.01403 0.01819 0.02045 0.02231 0.02549 Eigenvalues --- 0.02646 0.02840 0.03014 0.03213 0.03720 Eigenvalues --- 0.04375 0.05066 0.05298 0.06408 0.06987 Eigenvalues --- 0.07322 0.09627 0.10376 0.10949 0.11067 Eigenvalues --- 0.11145 0.11551 0.12694 0.13811 0.15101 Eigenvalues --- 0.15540 0.15928 0.16581 0.25306 0.25575 Eigenvalues --- 0.25751 0.26236 0.26478 0.26925 0.27193 Eigenvalues --- 0.27826 0.28039 0.28940 0.38561 0.40979 Eigenvalues --- 0.47112 0.48810 0.50867 0.52659 0.57374 Eigenvalues --- 0.68331 Eigenvectors required to have negative eigenvalues: R18 R15 R19 D20 D28 1 0.76598 0.33511 -0.18206 -0.16322 0.16016 D17 D31 R9 A30 D38 1 -0.15368 0.14573 -0.12460 -0.11992 0.11673 RFO step: Lambda0=2.853448910D-04 Lambda=-5.06825777D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02087677 RMS(Int)= 0.00039111 Iteration 2 RMS(Cart)= 0.00035883 RMS(Int)= 0.00009862 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00009862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55923 -0.00093 0.00000 -0.00107 -0.00105 2.55818 R2 2.73814 0.00030 0.00000 -0.00101 -0.00096 2.73718 R3 2.06016 -0.00001 0.00000 -0.00006 -0.00006 2.06010 R4 2.76120 0.00027 0.00000 -0.00046 -0.00048 2.76072 R5 2.05859 -0.00003 0.00000 0.00000 0.00000 2.05859 R6 2.76765 -0.00045 0.00000 -0.00728 -0.00730 2.76035 R7 2.58346 0.00198 0.00000 0.01299 0.01297 2.59643 R8 2.75866 0.00045 0.00000 -0.00088 -0.00090 2.75776 R9 2.58123 -0.00022 0.00000 0.00923 0.00927 2.59050 R10 2.55871 -0.00094 0.00000 -0.00082 -0.00080 2.55791 R11 2.06115 -0.00003 0.00000 -0.00011 -0.00011 2.06103 R12 2.05574 -0.00003 0.00000 -0.00015 -0.00015 2.05559 R13 2.05148 0.00045 0.00000 0.00073 0.00073 2.05221 R14 2.04522 0.00048 0.00000 -0.00072 -0.00072 2.04450 R15 4.40970 0.00374 0.00000 0.00807 0.00812 4.41782 R16 2.04805 -0.00024 0.00000 0.00000 0.00000 2.04805 R17 2.04801 0.00008 0.00000 0.00061 0.00061 2.04861 R18 4.02801 0.00263 0.00000 -0.07602 -0.07609 3.95192 R19 2.75518 -0.00720 0.00000 -0.02162 -0.02165 2.73353 R20 2.69369 0.00074 0.00000 0.00288 0.00288 2.69658 A1 2.10943 0.00007 0.00000 -0.00073 -0.00073 2.10870 A2 2.12126 -0.00005 0.00000 0.00028 0.00028 2.12154 A3 2.05250 -0.00002 0.00000 0.00045 0.00045 2.05295 A4 2.12205 0.00000 0.00000 0.00023 0.00017 2.12222 A5 2.11929 -0.00003 0.00000 -0.00015 -0.00012 2.11917 A6 2.04172 0.00002 0.00000 -0.00009 -0.00006 2.04165 A7 2.05171 -0.00001 0.00000 0.00037 0.00042 2.05213 A8 2.10984 0.00005 0.00000 -0.00543 -0.00522 2.10462 A9 2.11517 -0.00005 0.00000 0.00494 0.00470 2.11987 A10 2.05975 -0.00011 0.00000 0.00067 0.00065 2.06040 A11 2.11089 0.00004 0.00000 0.00382 0.00364 2.11453 A12 2.10624 0.00004 0.00000 -0.00494 -0.00475 2.10148 A13 2.12419 0.00002 0.00000 0.00013 0.00007 2.12426 A14 2.04123 0.00001 0.00000 0.00027 0.00030 2.04153 A15 2.11774 -0.00003 0.00000 -0.00042 -0.00040 2.11734 A16 2.09910 0.00004 0.00000 -0.00080 -0.00079 2.09832 A17 2.05711 0.00000 0.00000 0.00055 0.00055 2.05766 A18 2.12697 -0.00003 0.00000 0.00024 0.00024 2.12721 A19 2.14418 -0.00017 0.00000 -0.00771 -0.00786 2.13632 A20 2.13772 -0.00005 0.00000 -0.00224 -0.00217 2.13556 A21 1.71216 -0.00099 0.00000 -0.00240 -0.00250 1.70966 A22 1.94857 0.00005 0.00000 0.00402 0.00392 1.95249 A23 1.51014 0.00023 0.00000 0.00397 0.00407 1.51421 A24 1.78544 0.00138 0.00000 0.01603 0.01601 1.80145 A25 2.13275 0.00000 0.00000 -0.00256 -0.00247 2.13028 A26 2.16930 0.00011 0.00000 -0.00191 -0.00229 2.16701 A27 1.66737 0.00003 0.00000 0.01784 0.01781 1.68517 A28 1.97422 -0.00006 0.00000 0.00254 0.00269 1.97691 A29 1.78426 -0.00064 0.00000 -0.03309 -0.03303 1.75123 A30 1.36538 0.00020 0.00000 0.02914 0.02919 1.39458 A31 2.13010 0.00048 0.00000 0.01365 0.01339 2.14349 A32 1.67327 0.00088 0.00000 0.00416 0.00409 1.67736 A33 1.74825 -0.00045 0.00000 -0.00662 -0.00663 1.74162 A34 2.26573 -0.00034 0.00000 0.00192 0.00205 2.26778 D1 0.01457 0.00008 0.00000 0.00353 0.00353 0.01810 D2 3.13822 0.00003 0.00000 0.00241 0.00243 3.14065 D3 -3.12648 0.00004 0.00000 0.00244 0.00243 -3.12405 D4 -0.00283 0.00000 0.00000 0.00132 0.00133 -0.00150 D5 -0.00287 0.00002 0.00000 -0.00229 -0.00230 -0.00517 D6 3.13925 -0.00006 0.00000 -0.00334 -0.00334 3.13591 D7 3.13820 0.00006 0.00000 -0.00124 -0.00124 3.13695 D8 -0.00287 -0.00002 0.00000 -0.00229 -0.00228 -0.00515 D9 -0.01146 -0.00007 0.00000 0.00338 0.00340 -0.00806 D10 -3.03252 0.00003 0.00000 0.00402 0.00406 -3.02846 D11 -3.13587 -0.00003 0.00000 0.00445 0.00446 -3.13142 D12 0.12625 0.00007 0.00000 0.00509 0.00511 0.13137 D13 -0.00260 -0.00003 0.00000 -0.01115 -0.01119 -0.01378 D14 -3.02452 0.00021 0.00000 -0.00651 -0.00656 -3.03108 D15 3.01808 -0.00012 0.00000 -0.01255 -0.01258 3.00549 D16 -0.00385 0.00011 0.00000 -0.00790 -0.00795 -0.01180 D17 -2.81737 0.00044 0.00000 0.03331 0.03325 -2.78412 D18 -0.04774 -0.00014 0.00000 0.01392 0.01391 -0.03383 D19 1.87599 0.00083 0.00000 0.03129 0.03120 1.90719 D20 0.44916 0.00054 0.00000 0.03433 0.03427 0.48343 D21 -3.06439 -0.00004 0.00000 0.01494 0.01492 -3.04947 D22 -1.14066 0.00094 0.00000 0.03230 0.03221 -1.10844 D23 0.01407 0.00013 0.00000 0.01283 0.01286 0.02693 D24 -3.13560 0.00011 0.00000 0.00964 0.00966 -3.12594 D25 3.03633 -0.00011 0.00000 0.00882 0.00886 3.04519 D26 -0.11334 -0.00012 0.00000 0.00563 0.00566 -0.10768 D27 2.94635 -0.00081 0.00000 -0.03509 -0.03511 2.91125 D28 -0.33008 -0.00031 0.00000 -0.05366 -0.05363 -0.38371 D29 1.05772 -0.00005 0.00000 -0.00627 -0.00635 1.05137 D30 -0.07239 -0.00056 0.00000 -0.03072 -0.03075 -0.10314 D31 2.93436 -0.00006 0.00000 -0.04929 -0.04928 2.88508 D32 -1.96103 0.00020 0.00000 -0.00190 -0.00199 -1.96302 D33 -0.01167 -0.00012 0.00000 -0.00612 -0.00611 -0.01778 D34 3.12937 -0.00004 0.00000 -0.00502 -0.00503 3.12434 D35 3.13835 -0.00011 0.00000 -0.00280 -0.00278 3.13557 D36 -0.00380 -0.00003 0.00000 -0.00170 -0.00169 -0.00549 D37 0.96791 -0.00031 0.00000 0.00074 0.00052 0.96843 D38 -3.00700 -0.00051 0.00000 0.00217 0.00205 -3.00495 D39 -1.17369 -0.00015 0.00000 0.00806 0.00798 -1.16572 D40 1.13458 -0.00035 0.00000 0.00949 0.00951 1.14409 D41 -3.11810 -0.00028 0.00000 0.00278 0.00264 -3.11545 D42 -0.80982 -0.00048 0.00000 0.00421 0.00418 -0.80564 D43 -0.90291 -0.00021 0.00000 0.03200 0.03183 -0.87108 D44 -3.07871 -0.00005 0.00000 0.03767 0.03760 -3.04111 D45 1.25988 -0.00011 0.00000 0.02605 0.02657 1.28645 D46 -0.03447 -0.00009 0.00000 -0.02249 -0.02254 -0.05701 D47 -1.92758 -0.00015 0.00000 -0.01803 -0.01806 -1.94565 Item Value Threshold Converged? Maximum Force 0.007200 0.000450 NO RMS Force 0.000939 0.000300 NO Maximum Displacement 0.080395 0.001800 NO RMS Displacement 0.020890 0.001200 NO Predicted change in Energy=-1.151905D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.780346 -1.097720 -0.381316 2 6 0 -1.601601 -1.540232 0.116011 3 6 0 -0.583583 -0.615707 0.609114 4 6 0 -0.876753 0.813526 0.538203 5 6 0 -2.154663 1.224406 -0.034347 6 6 0 -3.066061 0.319939 -0.462714 7 1 0 1.310434 -0.511432 1.642610 8 1 0 -3.546089 -1.788778 -0.734188 9 1 0 -1.376862 -2.604080 0.182527 10 6 0 0.655020 -1.075811 0.985897 11 6 0 0.072484 1.748967 0.859279 12 1 0 -2.348943 2.296038 -0.092477 13 1 0 -4.025889 0.622777 -0.875351 14 1 0 -0.049000 2.798325 0.617063 15 1 0 0.934342 1.551194 1.486429 16 1 0 0.914059 -2.126005 0.963481 17 8 0 1.464104 1.186372 -0.596839 18 8 0 3.149970 -0.796919 -0.541605 19 16 0 1.885695 -0.183751 -0.790344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353732 0.000000 3 C 2.457449 1.460910 0.000000 4 C 2.849919 2.498765 1.460714 0.000000 5 C 2.429842 2.823421 2.503668 1.459346 0.000000 6 C 1.448453 2.437171 2.861284 2.457343 1.353590 7 H 4.601574 3.445124 2.160159 2.785501 4.222821 8 H 1.090157 2.136737 3.457889 3.939076 3.391919 9 H 2.134668 1.089360 2.182863 3.472268 3.912711 10 C 3.697498 2.462667 1.373972 2.473126 3.771765 11 C 4.216792 3.764815 2.466716 1.370835 2.456403 12 H 3.433239 3.913943 3.476635 2.182417 1.090651 13 H 2.180724 3.396848 3.948031 3.457106 2.137927 14 H 4.861705 4.635159 3.455642 2.151934 2.708390 15 H 4.929921 4.226815 2.787336 2.173327 3.458540 16 H 4.063801 2.718434 2.156271 3.468243 4.651663 17 O 4.824819 4.164261 2.982421 2.628107 3.662420 18 O 5.940102 4.854111 3.911062 4.469230 5.699315 19 S 4.772272 3.850033 2.870958 3.223463 4.344989 6 7 8 9 10 6 C 0.000000 7 H 4.927198 0.000000 8 H 2.179636 5.555771 0.000000 9 H 3.437967 3.705749 2.492113 0.000000 10 C 4.230016 1.085984 4.595251 2.666375 0.000000 11 C 3.693271 2.693609 5.305548 4.637630 2.886996 12 H 2.134550 4.927825 4.304727 5.003172 4.642849 13 H 1.087773 6.008569 2.462871 4.306862 5.316047 14 H 4.051046 3.722136 5.924274 5.580145 3.954821 15 H 4.617182 2.102443 6.013386 4.930327 2.688812 16 H 4.884468 1.795877 4.784216 2.467137 1.081902 17 O 4.614227 2.814478 5.828586 4.800627 2.877002 18 O 6.316062 2.869876 6.771859 4.927718 2.938676 19 S 4.988079 2.521421 5.664233 4.177170 2.337811 11 12 13 14 15 11 C 0.000000 12 H 2.658653 0.000000 13 H 4.590632 2.494964 0.000000 14 H 1.083780 2.458755 4.772416 0.000000 15 H 1.084080 3.718561 5.571701 1.810550 0.000000 16 H 3.966675 5.596132 5.944762 5.029564 3.714254 17 O 2.091268 4.003132 5.525869 2.522188 2.180310 18 O 4.232604 6.325041 7.322560 4.949919 3.812554 19 S 3.121600 4.956665 5.966954 3.823168 3.016422 16 17 18 19 16 H 0.000000 17 O 3.702565 0.000000 18 O 3.005170 2.603582 0.000000 19 S 2.791474 1.446519 1.426968 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 -2.691475 -1.177118 -0.437041 2 6 0 -1.538675 -1.558890 0.161199 3 6 0 -0.577434 -0.580878 0.664950 4 6 0 -0.898088 0.833642 0.491748 5 6 0 -2.144055 1.176915 -0.186057 6 6 0 -3.003727 0.225456 -0.619526 7 1 0 1.240451 -0.367321 1.812109 8 1 0 -3.415815 -1.907395 -0.798245 9 1 0 -1.294411 -2.610833 0.304228 10 6 0 0.643528 -0.985436 1.148046 11 6 0 0.005776 1.810946 0.819003 12 1 0 -2.358675 2.237920 -0.319197 13 1 0 -3.940591 0.478513 -1.110950 14 1 0 -0.123426 2.841237 0.508540 15 1 0 0.828171 1.672281 1.511583 16 1 0 0.927629 -2.027873 1.203928 17 8 0 1.504104 1.204266 -0.507780 18 8 0 3.227796 -0.726699 -0.226884 19 16 0 1.969148 -0.162805 -0.593038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9821074 0.6952272 0.5932640 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 337.2214247521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.007573 -0.000189 0.003601 Ang= -0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.348399541116E-02 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263130 0.000042350 -0.000145401 2 6 0.000378543 -0.000143422 0.000091815 3 6 0.002724605 -0.000920364 0.001126521 4 6 0.001273948 0.001190498 0.000543609 5 6 0.000328008 0.000177382 -0.000148455 6 6 -0.000307161 -0.000116122 -0.000062369 7 1 0.000209822 -0.000498494 -0.000050046 8 1 -0.000017102 -0.000013546 0.000012767 9 1 -0.000003696 -0.000005744 0.000012182 10 6 -0.003527535 0.001441940 -0.000020898 11 6 -0.001977737 -0.001328401 0.001395165 12 1 0.000001774 0.000010732 -0.000027322 13 1 -0.000004609 -0.000000759 0.000012421 14 1 0.000277144 -0.000212982 -0.000312497 15 1 -0.000122710 -0.000182440 0.000092078 16 1 -0.000595154 -0.000232381 0.000150105 17 8 -0.001215761 0.003974912 -0.001559967 18 8 -0.000329823 0.000374730 0.000116165 19 16 0.003170574 -0.003557887 -0.001225870 ------------------------------------------------------------------- Cartesian Forces: Max 0.003974912 RMS 0.001190243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003803534 RMS 0.000622238 Search for a saddle point. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04959 0.00166 0.00787 0.01065 0.01196 Eigenvalues --- 0.01402 0.01810 0.02030 0.02236 0.02548 Eigenvalues --- 0.02665 0.02840 0.03007 0.03141 0.03720 Eigenvalues --- 0.04391 0.05077 0.05337 0.06415 0.07007 Eigenvalues --- 0.07333 0.09625 0.10378 0.10949 0.11067 Eigenvalues --- 0.11144 0.11481 0.12722 0.13793 0.15102 Eigenvalues --- 0.15542 0.15933 0.16574 0.25307 0.25585 Eigenvalues --- 0.25869 0.26236 0.26475 0.27044 0.27280 Eigenvalues --- 0.27916 0.28040 0.29282 0.38907 0.40985 Eigenvalues --- 0.47113 0.48804 0.50933 0.52723 0.57375 Eigenvalues --- 0.68328 Eigenvectors required to have negative eigenvalues: R18 R15 R19 D20 D28 1 -0.74563 -0.33033 0.20900 0.15928 -0.15114 D17 D31 D38 D42 D45 1 0.14917 -0.13629 -0.13159 -0.12771 -0.12572 RFO step: Lambda0=1.189698754D-05 Lambda=-1.92250811D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00523963 RMS(Int)= 0.00005463 Iteration 2 RMS(Cart)= 0.00005626 RMS(Int)= 0.00001400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55818 0.00033 0.00000 0.00072 0.00072 2.55890 R2 2.73718 0.00004 0.00000 -0.00024 -0.00024 2.73694 R3 2.06010 0.00002 0.00000 0.00007 0.00007 2.06016 R4 2.76072 0.00001 0.00000 0.00004 0.00004 2.76076 R5 2.05859 0.00001 0.00000 -0.00006 -0.00006 2.05853 R6 2.76035 -0.00004 0.00000 -0.00035 -0.00035 2.76000 R7 2.59643 -0.00316 0.00000 -0.00700 -0.00700 2.58943 R8 2.75776 0.00006 0.00000 -0.00016 -0.00016 2.75760 R9 2.59050 -0.00186 0.00000 -0.00331 -0.00331 2.58719 R10 2.55791 0.00032 0.00000 0.00070 0.00070 2.55862 R11 2.06103 0.00001 0.00000 0.00003 0.00003 2.06107 R12 2.05559 0.00000 0.00000 -0.00009 -0.00009 2.05550 R13 2.05221 -0.00016 0.00000 -0.00049 -0.00049 2.05172 R14 2.04450 0.00008 0.00000 0.00067 0.00067 2.04517 R15 4.41782 0.00171 0.00000 -0.00237 -0.00237 4.41545 R16 2.04805 -0.00017 0.00000 0.00041 0.00041 2.04846 R17 2.04861 -0.00001 0.00000 -0.00007 -0.00007 2.04854 R18 3.95192 0.00116 0.00000 0.00667 0.00667 3.95860 R19 2.73353 0.00380 0.00000 0.01584 0.01583 2.74936 R20 2.69658 -0.00043 0.00000 -0.00075 -0.00075 2.69582 A1 2.10870 -0.00005 0.00000 0.00012 0.00012 2.10882 A2 2.12154 0.00002 0.00000 -0.00021 -0.00021 2.12133 A3 2.05295 0.00003 0.00000 0.00009 0.00009 2.05304 A4 2.12222 0.00002 0.00000 0.00005 0.00005 2.12226 A5 2.11917 -0.00001 0.00000 -0.00019 -0.00019 2.11897 A6 2.04165 -0.00001 0.00000 0.00013 0.00013 2.04179 A7 2.05213 0.00006 0.00000 -0.00033 -0.00033 2.05180 A8 2.10462 -0.00032 0.00000 0.00118 0.00121 2.10582 A9 2.11987 0.00028 0.00000 -0.00101 -0.00104 2.11883 A10 2.06040 -0.00001 0.00000 0.00049 0.00049 2.06089 A11 2.11453 0.00016 0.00000 -0.00220 -0.00223 2.11230 A12 2.10148 -0.00014 0.00000 0.00133 0.00135 2.10284 A13 2.12426 0.00005 0.00000 -0.00012 -0.00012 2.12414 A14 2.04153 -0.00002 0.00000 0.00013 0.00014 2.04166 A15 2.11734 -0.00003 0.00000 -0.00002 -0.00002 2.11732 A16 2.09832 -0.00007 0.00000 -0.00031 -0.00031 2.09800 A17 2.05766 0.00004 0.00000 0.00027 0.00027 2.05793 A18 2.12721 0.00004 0.00000 0.00004 0.00004 2.12725 A19 2.13632 0.00019 0.00000 0.00472 0.00470 2.14102 A20 2.13556 -0.00035 0.00000 -0.00266 -0.00265 2.13291 A21 1.70966 0.00060 0.00000 0.00482 0.00483 1.71449 A22 1.95249 0.00000 0.00000 -0.00344 -0.00343 1.94905 A23 1.51421 -0.00004 0.00000 -0.00061 -0.00064 1.51358 A24 1.80145 -0.00012 0.00000 -0.00034 -0.00033 1.80112 A25 2.13028 0.00001 0.00000 -0.00056 -0.00056 2.12972 A26 2.16701 -0.00010 0.00000 0.00098 0.00097 2.16798 A27 1.68517 0.00044 0.00000 -0.00081 -0.00086 1.68431 A28 1.97691 0.00009 0.00000 0.00007 0.00008 1.97700 A29 1.75123 -0.00082 0.00000 -0.00975 -0.00975 1.74148 A30 1.39458 0.00028 0.00000 0.00738 0.00741 1.40199 A31 2.14349 -0.00120 0.00000 -0.00954 -0.00958 2.13391 A32 1.67736 -0.00044 0.00000 0.00175 0.00170 1.67906 A33 1.74162 0.00034 0.00000 0.00061 0.00061 1.74223 A34 2.26778 0.00021 0.00000 -0.00671 -0.00668 2.26110 D1 0.01810 -0.00003 0.00000 0.00118 0.00118 0.01928 D2 3.14065 -0.00003 0.00000 0.00042 0.00042 3.14106 D3 -3.12405 0.00000 0.00000 0.00122 0.00122 -3.12283 D4 -0.00150 0.00000 0.00000 0.00046 0.00045 -0.00105 D5 -0.00517 -0.00001 0.00000 -0.00090 -0.00089 -0.00606 D6 3.13591 0.00002 0.00000 -0.00168 -0.00168 3.13423 D7 3.13695 -0.00003 0.00000 -0.00093 -0.00093 3.13603 D8 -0.00515 -0.00001 0.00000 -0.00171 -0.00171 -0.00686 D9 -0.00806 0.00007 0.00000 0.00153 0.00153 -0.00653 D10 -3.02846 -0.00008 0.00000 0.00310 0.00309 -3.02537 D11 -3.13142 0.00007 0.00000 0.00226 0.00226 -3.12915 D12 0.13137 -0.00008 0.00000 0.00383 0.00383 0.13520 D13 -0.01378 -0.00007 0.00000 -0.00439 -0.00438 -0.01817 D14 -3.03108 -0.00017 0.00000 -0.00104 -0.00103 -3.03211 D15 3.00549 0.00003 0.00000 -0.00581 -0.00580 2.99970 D16 -0.01180 -0.00007 0.00000 -0.00246 -0.00245 -0.01425 D17 -2.78412 0.00012 0.00000 0.00072 0.00073 -2.78339 D18 -0.03383 -0.00040 0.00000 -0.00442 -0.00441 -0.03825 D19 1.90719 -0.00024 0.00000 -0.00235 -0.00234 1.90485 D20 0.48343 -0.00001 0.00000 0.00229 0.00230 0.48573 D21 -3.04947 -0.00054 0.00000 -0.00284 -0.00284 -3.05231 D22 -1.10844 -0.00038 0.00000 -0.00078 -0.00077 -1.10921 D23 0.02693 0.00004 0.00000 0.00485 0.00484 0.03177 D24 -3.12594 0.00000 0.00000 0.00443 0.00443 -3.12151 D25 3.04519 0.00016 0.00000 0.00126 0.00125 3.04644 D26 -0.10768 0.00012 0.00000 0.00085 0.00084 -0.10684 D27 2.91125 0.00002 0.00000 -0.00395 -0.00395 2.90729 D28 -0.38371 0.00009 0.00000 0.00025 0.00026 -0.38345 D29 1.05137 0.00072 0.00000 0.00866 0.00867 1.06004 D30 -0.10314 -0.00009 0.00000 -0.00046 -0.00046 -0.10360 D31 2.88508 -0.00002 0.00000 0.00375 0.00376 2.88885 D32 -1.96302 0.00061 0.00000 0.01216 0.01217 -1.95085 D33 -0.01778 0.00000 0.00000 -0.00220 -0.00220 -0.01998 D34 3.12434 -0.00003 0.00000 -0.00138 -0.00138 3.12296 D35 3.13557 0.00005 0.00000 -0.00176 -0.00177 3.13381 D36 -0.00549 0.00002 0.00000 -0.00095 -0.00095 -0.00644 D37 0.96843 -0.00032 0.00000 -0.00839 -0.00842 0.96001 D38 -3.00495 -0.00014 0.00000 -0.01472 -0.01474 -3.01969 D39 -1.16572 -0.00052 0.00000 -0.01317 -0.01319 -1.17891 D40 1.14409 -0.00034 0.00000 -0.01951 -0.01952 1.12458 D41 -3.11545 -0.00050 0.00000 -0.00949 -0.00950 -3.12496 D42 -0.80564 -0.00032 0.00000 -0.01583 -0.01583 -0.82147 D43 -0.87108 -0.00009 0.00000 -0.01773 -0.01771 -0.88879 D44 -3.04111 -0.00002 0.00000 -0.01433 -0.01434 -3.05545 D45 1.28645 -0.00025 0.00000 -0.01647 -0.01645 1.27000 D46 -0.05701 0.00046 0.00000 0.01561 0.01556 -0.04145 D47 -1.94565 0.00032 0.00000 0.01578 0.01577 -1.92987 Item Value Threshold Converged? Maximum Force 0.003804 0.000450 NO RMS Force 0.000622 0.000300 NO Maximum Displacement 0.023916 0.001800 NO RMS Displacement 0.005261 0.001200 NO Predicted change in Energy=-9.046020D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.781204 -1.097355 -0.379756 2 6 0 -1.602254 -1.540502 0.117555 3 6 0 -0.583541 -0.616439 0.610144 4 6 0 -0.877061 0.812597 0.540513 5 6 0 -2.153129 1.224473 -0.035207 6 6 0 -3.065691 0.320319 -0.462927 7 1 0 1.312141 -0.513609 1.638960 8 1 0 -3.547761 -1.788321 -0.731144 9 1 0 -1.378572 -2.604488 0.184911 10 6 0 0.653208 -1.073911 0.982709 11 6 0 0.072768 1.744589 0.862392 12 1 0 -2.345546 2.296309 -0.096056 13 1 0 -4.024749 0.623751 -0.876794 14 1 0 -0.045759 2.794078 0.618307 15 1 0 0.934806 1.545200 1.488715 16 1 0 0.910010 -2.125035 0.961057 17 8 0 1.456723 1.191055 -0.609495 18 8 0 3.155125 -0.784854 -0.530150 19 16 0 1.886803 -0.186746 -0.792304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354112 0.000000 3 C 2.457826 1.460929 0.000000 4 C 2.849661 2.498374 1.460529 0.000000 5 C 2.429831 2.823453 2.503805 1.459261 0.000000 6 C 1.448326 2.437470 2.861829 2.457505 1.353961 7 H 4.601244 3.444254 2.159316 2.785322 4.222779 8 H 1.090192 2.136984 3.458174 3.938848 3.392088 9 H 2.134872 1.089329 2.182943 3.471950 3.912715 10 C 3.694867 2.460347 1.370267 2.469043 3.767525 11 C 4.214823 3.761955 2.463498 1.369084 2.455773 12 H 3.433255 3.913979 3.476705 2.182445 1.090669 13 H 2.180746 3.397234 3.948540 3.457218 2.138246 14 H 4.860251 4.632711 3.452665 2.150205 2.707720 15 H 4.927779 4.223542 2.783872 2.172247 3.458402 16 H 4.059429 2.713788 2.151673 3.464125 4.646995 17 O 4.821787 4.165015 2.986173 2.629125 3.655401 18 O 5.946451 4.860368 3.912321 4.467291 5.697361 19 S 4.773855 3.851495 2.872994 3.227077 4.345777 6 7 8 9 10 6 C 0.000000 7 H 4.927351 0.000000 8 H 2.179609 5.555262 0.000000 9 H 3.438104 3.704858 2.492121 0.000000 10 C 4.226577 1.085724 4.593018 2.665948 0.000000 11 C 3.692552 2.690458 5.303682 4.634635 2.880161 12 H 2.134887 4.927940 4.304982 5.003179 4.638387 13 H 1.087726 6.008744 2.463092 4.307087 5.312540 14 H 4.050746 3.718389 5.923126 5.577521 3.947490 15 H 4.616624 2.098488 6.011119 4.926615 2.682365 16 H 4.879927 1.793866 4.780026 2.463714 1.082256 17 O 4.607808 2.825303 5.825491 4.803762 2.882850 18 O 6.318582 2.859231 6.780562 4.937285 2.938007 19 S 4.989268 2.519548 5.665975 4.178887 2.336555 11 12 13 14 15 11 C 0.000000 12 H 2.659183 0.000000 13 H 4.590282 2.495341 0.000000 14 H 1.083998 2.459087 4.772631 0.000000 15 H 1.084041 3.719727 5.571524 1.810749 0.000000 16 H 3.960391 5.591459 5.940148 5.022812 3.708054 17 O 2.094799 3.992800 5.517229 2.516869 2.190959 18 O 4.223527 6.319761 7.324951 4.936938 3.799313 19 S 3.123907 4.956117 5.967452 3.822293 3.018109 16 17 18 19 16 H 0.000000 17 O 3.709714 0.000000 18 O 3.010037 2.606738 0.000000 19 S 2.790226 1.454897 1.426569 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 -2.693589 -1.173332 -0.438548 2 6 0 -1.540947 -1.558556 0.158644 3 6 0 -0.577952 -0.583386 0.664607 4 6 0 -0.897588 0.831795 0.496555 5 6 0 -2.141191 1.179074 -0.183366 6 6 0 -3.003061 0.230007 -0.618868 7 1 0 1.242183 -0.376495 1.807826 8 1 0 -3.419600 -1.901722 -0.800315 9 1 0 -1.298867 -2.611257 0.299558 10 6 0 0.640979 -0.988169 1.142090 11 6 0 0.007900 1.803885 0.827494 12 1 0 -2.352689 2.240764 -0.316189 13 1 0 -3.938839 0.485919 -1.110778 14 1 0 -0.117180 2.835261 0.518184 15 1 0 0.830440 1.660824 1.518947 16 1 0 0.921749 -2.031991 1.195773 17 8 0 1.498779 1.207302 -0.517702 18 8 0 3.231228 -0.717200 -0.217716 19 16 0 1.970340 -0.166876 -0.595082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9834603 0.6948131 0.5933764 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 337.2144608621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000980 0.000013 0.000199 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.357797966979E-02 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094635 -0.000137699 0.000055055 2 6 -0.000228165 -0.000123175 -0.000051299 3 6 -0.000756897 0.000357944 -0.000080946 4 6 0.000076008 0.000284112 -0.000080145 5 6 -0.000133393 -0.000049561 -0.000152449 6 6 0.000043613 0.000172097 0.000031138 7 1 0.000251649 -0.000199144 0.000103749 8 1 0.000012223 -0.000005736 -0.000006906 9 1 -0.000011840 -0.000001245 -0.000009134 10 6 0.000187084 -0.000695884 0.001094557 11 6 -0.000546333 0.000328175 0.001074381 12 1 -0.000009673 -0.000003704 -0.000000751 13 1 0.000004768 0.000008237 -0.000000013 14 1 0.000266683 -0.000109054 -0.000097111 15 1 -0.000049096 -0.000182149 -0.000010309 16 1 -0.000332487 -0.000375481 0.000123960 17 8 0.000585279 -0.002369998 -0.001603382 18 8 0.000283997 0.000183875 0.000304570 19 16 0.000261945 0.002918390 -0.000694966 ------------------------------------------------------------------- Cartesian Forces: Max 0.002918390 RMS 0.000629266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002223456 RMS 0.000331066 Search for a saddle point. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03505 -0.00599 0.00646 0.01060 0.01190 Eigenvalues --- 0.01323 0.01412 0.01977 0.02132 0.02434 Eigenvalues --- 0.02551 0.02726 0.02850 0.03038 0.03721 Eigenvalues --- 0.04401 0.05041 0.05086 0.06422 0.07021 Eigenvalues --- 0.07389 0.09609 0.10330 0.10950 0.10957 Eigenvalues --- 0.11068 0.11155 0.12855 0.13747 0.15101 Eigenvalues --- 0.15542 0.15798 0.16573 0.25307 0.25587 Eigenvalues --- 0.25973 0.26236 0.26465 0.27074 0.27469 Eigenvalues --- 0.28038 0.28151 0.30732 0.40079 0.41084 Eigenvalues --- 0.47112 0.48810 0.51168 0.52940 0.57375 Eigenvalues --- 0.68336 Eigenvectors required to have negative eigenvalues: R18 R15 R19 D31 D28 1 0.81390 0.26680 -0.17398 0.15695 0.13959 D17 D20 R9 A23 D27 1 -0.12830 -0.12654 -0.12132 -0.09444 -0.08951 RFO step: Lambda0=5.477835169D-05 Lambda=-6.14442392D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07079390 RMS(Int)= 0.00967419 Iteration 2 RMS(Cart)= 0.01203433 RMS(Int)= 0.00171796 Iteration 3 RMS(Cart)= 0.00013659 RMS(Int)= 0.00171372 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00171372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55890 -0.00009 0.00000 0.00157 0.00180 2.56070 R2 2.73694 0.00014 0.00000 -0.00136 -0.00096 2.73598 R3 2.06016 0.00000 0.00000 0.00000 0.00000 2.06016 R4 2.76076 0.00019 0.00000 -0.00196 -0.00212 2.75863 R5 2.05853 0.00000 0.00000 -0.00036 -0.00036 2.05818 R6 2.76000 0.00012 0.00000 0.00212 0.00234 2.76234 R7 2.58943 0.00093 0.00000 0.02896 0.02965 2.61908 R8 2.75760 0.00011 0.00000 -0.00300 -0.00321 2.75439 R9 2.58719 -0.00002 0.00000 0.01084 0.01080 2.59799 R10 2.55862 -0.00008 0.00000 0.00149 0.00166 2.56028 R11 2.06107 0.00000 0.00000 -0.00010 -0.00010 2.06096 R12 2.05550 0.00000 0.00000 -0.00015 -0.00015 2.05535 R13 2.05172 0.00011 0.00000 -0.00574 -0.00574 2.04598 R14 2.04517 0.00028 0.00000 -0.00197 -0.00197 2.04319 R15 4.41545 0.00158 0.00000 -0.03364 -0.03311 4.38234 R16 2.04846 -0.00011 0.00000 -0.00119 -0.00119 2.04727 R17 2.04854 -0.00001 0.00000 -0.00053 -0.00053 2.04801 R18 3.95860 0.00092 0.00000 -0.01483 -0.01576 3.94284 R19 2.74936 -0.00222 0.00000 -0.04124 -0.04201 2.70735 R20 2.69582 0.00023 0.00000 0.01236 0.01236 2.70819 A1 2.10882 0.00002 0.00000 0.00096 0.00102 2.10984 A2 2.12133 -0.00002 0.00000 -0.00175 -0.00178 2.11955 A3 2.05304 0.00000 0.00000 0.00079 0.00076 2.05380 A4 2.12226 -0.00004 0.00000 -0.00061 -0.00110 2.12116 A5 2.11897 0.00001 0.00000 -0.00096 -0.00071 2.11826 A6 2.04179 0.00003 0.00000 0.00149 0.00173 2.04352 A7 2.05180 0.00002 0.00000 -0.00152 -0.00160 2.05020 A8 2.10582 0.00011 0.00000 -0.00242 -0.00070 2.10513 A9 2.11883 -0.00014 0.00000 0.00052 -0.00165 2.11717 A10 2.06089 -0.00005 0.00000 0.00204 0.00184 2.06274 A11 2.11230 -0.00003 0.00000 -0.01504 -0.01790 2.09440 A12 2.10284 0.00008 0.00000 0.00761 0.00953 2.11236 A13 2.12414 0.00000 0.00000 -0.00193 -0.00251 2.12163 A14 2.04166 0.00001 0.00000 0.00121 0.00150 2.04316 A15 2.11732 -0.00001 0.00000 0.00074 0.00103 2.11836 A16 2.09800 0.00004 0.00000 -0.00011 -0.00010 2.09791 A17 2.05793 -0.00001 0.00000 0.00127 0.00125 2.05918 A18 2.12725 -0.00003 0.00000 -0.00116 -0.00118 2.12607 A19 2.14102 0.00008 0.00000 0.01484 0.01427 2.15530 A20 2.13291 -0.00009 0.00000 -0.02022 -0.01948 2.11343 A21 1.71449 -0.00032 0.00000 0.01116 0.00838 1.72287 A22 1.94905 -0.00003 0.00000 -0.00051 -0.00048 1.94857 A23 1.51358 -0.00004 0.00000 -0.02349 -0.02303 1.49054 A24 1.80112 0.00052 0.00000 0.02990 0.03192 1.83304 A25 2.12972 0.00000 0.00000 0.01283 0.01333 2.14304 A26 2.16798 0.00000 0.00000 -0.01297 -0.01369 2.15430 A27 1.68431 0.00002 0.00000 -0.05422 -0.05868 1.62563 A28 1.97700 0.00001 0.00000 0.00194 0.00222 1.97921 A29 1.74148 -0.00024 0.00000 -0.03329 -0.03007 1.71141 A30 1.40199 0.00007 0.00000 0.07814 0.07856 1.48055 A31 2.13391 0.00014 0.00000 -0.02957 -0.04025 2.09367 A32 1.67906 0.00026 0.00000 0.04277 0.03508 1.71413 A33 1.74223 -0.00008 0.00000 -0.02001 -0.01728 1.72495 A34 2.26110 -0.00015 0.00000 -0.05356 -0.05159 2.20951 D1 0.01928 0.00001 0.00000 0.01028 0.01056 0.02984 D2 3.14106 0.00001 0.00000 0.00548 0.00576 -3.13636 D3 -3.12283 0.00000 0.00000 0.00911 0.00918 -3.11365 D4 -0.00105 0.00000 0.00000 0.00430 0.00438 0.00333 D5 -0.00606 0.00000 0.00000 -0.01633 -0.01636 -0.02242 D6 3.13423 -0.00001 0.00000 -0.02287 -0.02310 3.11113 D7 3.13603 0.00002 0.00000 -0.01520 -0.01503 3.12100 D8 -0.00686 0.00000 0.00000 -0.02174 -0.02177 -0.02863 D9 -0.00653 -0.00002 0.00000 0.02470 0.02448 0.01794 D10 -3.02537 0.00002 0.00000 0.05562 0.05623 -2.96914 D11 -3.12915 -0.00002 0.00000 0.02933 0.02910 -3.10005 D12 0.13520 0.00002 0.00000 0.06025 0.06085 0.19605 D13 -0.01817 0.00001 0.00000 -0.05254 -0.05277 -0.07093 D14 -3.03211 0.00004 0.00000 -0.00527 -0.00527 -3.03738 D15 2.99970 -0.00001 0.00000 -0.08392 -0.08468 2.91502 D16 -0.01425 0.00002 0.00000 -0.03665 -0.03718 -0.05143 D17 -2.78339 0.00003 0.00000 -0.00193 -0.00250 -2.78590 D18 -0.03825 -0.00010 0.00000 -0.02074 -0.02029 -0.05853 D19 1.90485 0.00028 0.00000 0.01664 0.01749 1.92234 D20 0.48573 0.00006 0.00000 0.03034 0.03047 0.51620 D21 -3.05231 -0.00007 0.00000 0.01153 0.01269 -3.03962 D22 -1.10921 0.00031 0.00000 0.04892 0.05047 -1.05875 D23 0.03177 0.00001 0.00000 0.04868 0.04914 0.08091 D24 -3.12151 0.00001 0.00000 0.05069 0.05115 -3.07036 D25 3.04644 -0.00003 0.00000 -0.00004 -0.00097 3.04547 D26 -0.10684 -0.00003 0.00000 0.00197 0.00104 -0.10580 D27 2.90729 -0.00015 0.00000 0.00966 0.00799 2.91528 D28 -0.38345 0.00003 0.00000 0.02557 0.02540 -0.35805 D29 1.06004 0.00012 0.00000 0.08335 0.08072 1.14076 D30 -0.10360 -0.00011 0.00000 0.05852 0.05750 -0.04610 D31 2.88885 0.00007 0.00000 0.07442 0.07491 2.96376 D32 -1.95085 0.00017 0.00000 0.13220 0.13023 -1.82062 D33 -0.01998 -0.00001 0.00000 -0.01410 -0.01444 -0.03442 D34 3.12296 0.00000 0.00000 -0.00730 -0.00743 3.11553 D35 3.13381 -0.00002 0.00000 -0.01620 -0.01653 3.11727 D36 -0.00644 0.00000 0.00000 -0.00940 -0.00952 -0.01596 D37 0.96001 -0.00015 0.00000 -0.15230 -0.15326 0.80675 D38 -3.01969 -0.00025 0.00000 -0.20091 -0.20182 3.06167 D39 -1.17891 -0.00022 0.00000 -0.16440 -0.16475 -1.34366 D40 1.12458 -0.00032 0.00000 -0.21301 -0.21331 0.91126 D41 -3.12496 -0.00019 0.00000 -0.15940 -0.15943 2.99879 D42 -0.82147 -0.00029 0.00000 -0.20801 -0.20800 -1.02947 D43 -0.88879 -0.00037 0.00000 -0.24241 -0.23904 -1.12783 D44 -3.05545 -0.00032 0.00000 -0.23187 -0.23215 2.99558 D45 1.27000 -0.00037 0.00000 -0.24676 -0.24578 1.02422 D46 -0.04145 0.00015 0.00000 0.21775 0.21607 0.17462 D47 -1.92987 0.00008 0.00000 0.22678 0.22858 -1.70129 Item Value Threshold Converged? Maximum Force 0.002223 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.452907 0.001800 NO RMS Displacement 0.077125 0.001200 NO Predicted change in Energy=-2.431674D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.796477 -1.091355 -0.359263 2 6 0 -1.626942 -1.546894 0.151491 3 6 0 -0.595493 -0.632000 0.631193 4 6 0 -0.879472 0.800246 0.562015 5 6 0 -2.127054 1.225477 -0.060242 6 6 0 -3.051009 0.328647 -0.481664 7 1 0 1.355000 -0.565427 1.600832 8 1 0 -3.576209 -1.776157 -0.693296 9 1 0 -1.425276 -2.613310 0.242666 10 6 0 0.666913 -1.100849 0.958907 11 6 0 0.098639 1.711282 0.883541 12 1 0 -2.289247 2.298981 -0.163797 13 1 0 -3.993650 0.641805 -0.924757 14 1 0 0.013831 2.767411 0.657524 15 1 0 0.966079 1.468367 1.486101 16 1 0 0.898480 -2.156191 0.918297 17 8 0 1.301221 1.162429 -0.730732 18 8 0 3.178931 -0.545186 -0.395102 19 16 0 1.858054 -0.156163 -0.792284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355064 0.000000 3 C 2.456897 1.459806 0.000000 4 C 2.846369 2.497260 1.461765 0.000000 5 C 2.430072 2.825063 2.504791 1.457562 0.000000 6 C 1.447817 2.438546 2.861966 2.455045 1.354840 7 H 4.620967 3.457723 2.179233 2.817280 4.253376 8 H 1.090190 2.136789 3.456593 3.935232 3.392730 9 H 2.135148 1.089140 2.182907 3.471635 3.914145 10 C 3.705770 2.472376 1.385960 2.482537 3.775805 11 C 4.216756 3.758888 2.456923 1.374797 2.465856 12 H 3.433638 3.915203 3.477278 2.181851 1.090615 13 H 2.181020 3.398532 3.948548 3.454519 2.138280 14 H 4.880754 4.643429 3.453688 2.162603 2.734252 15 H 4.910639 4.194847 2.753347 2.169419 3.466648 16 H 4.052005 2.708688 2.153496 3.468223 4.641882 17 O 4.691338 4.085693 2.944883 2.560819 3.493794 18 O 6.000424 4.939494 3.912428 4.381426 5.603646 19 S 4.767258 3.869114 2.876213 3.200452 4.280876 6 7 8 9 10 6 C 0.000000 7 H 4.954702 0.000000 8 H 2.179639 5.571869 0.000000 9 H 3.438426 3.710577 2.490655 0.000000 10 C 4.235758 1.082687 4.603248 2.679141 0.000000 11 C 3.700777 2.697471 5.305955 4.629810 2.869964 12 H 2.136244 4.959766 4.306204 5.004225 4.643079 13 H 1.087645 6.036892 2.464624 4.307574 5.320327 14 H 4.079039 3.714347 5.946185 5.585275 3.934563 15 H 4.616065 2.073822 5.992420 4.891299 2.639755 16 H 4.871630 1.790195 4.771216 2.462779 1.081212 17 O 4.438370 2.902511 5.694384 4.757888 2.894763 18 O 6.291520 2.703865 6.872854 5.087496 2.907290 19 S 4.942714 2.479428 5.671454 4.229533 2.319034 11 12 13 14 15 11 C 0.000000 12 H 2.672884 0.000000 13 H 4.600060 2.496054 0.000000 14 H 1.083367 2.489610 4.804344 0.000000 15 H 1.083761 3.742891 5.576231 1.811307 0.000000 16 H 3.949468 5.584003 5.929466 5.009238 3.669386 17 O 2.086461 3.808493 5.323941 2.482055 2.262801 18 O 4.026757 6.167962 7.289403 4.700976 3.534124 19 S 3.064519 4.860332 5.907347 3.748384 2.936963 16 17 18 19 16 H 0.000000 17 O 3.727564 0.000000 18 O 3.085581 2.560154 0.000000 19 S 2.801247 1.432667 1.433111 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 -2.729791 -1.089780 -0.455463 2 6 0 -1.593351 -1.547197 0.123737 3 6 0 -0.587195 -0.633833 0.657072 4 6 0 -0.860686 0.799131 0.564476 5 6 0 -2.068789 1.225956 -0.130358 6 6 0 -2.970888 0.330542 -0.599446 7 1 0 1.304854 -0.569783 1.736473 8 1 0 -3.492011 -1.773275 -0.830123 9 1 0 -1.401749 -2.613899 0.231723 10 6 0 0.652385 -1.105896 1.058921 11 6 0 0.101260 1.708008 0.936862 12 1 0 -2.220244 2.299525 -0.248480 13 1 0 -3.885284 0.645048 -1.097379 14 1 0 0.033998 2.763247 0.701002 15 1 0 0.931746 1.464886 1.589336 16 1 0 0.881431 -2.162342 1.036997 17 8 0 1.391950 1.145866 -0.603084 18 8 0 3.240126 -0.567314 -0.151806 19 16 0 1.945811 -0.175213 -0.625952 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0206208 0.7010595 0.6049413 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 338.3157183193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999730 -0.022049 -0.003824 0.006202 Ang= -2.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.227284105682E-02 A.U. after 17 cycles NFock= 16 Conv=0.65D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094619 0.000233363 0.000374027 2 6 0.000445790 0.000475531 0.001660076 3 6 0.010294543 -0.001678441 0.000814402 4 6 0.005461473 -0.000213558 -0.000032124 5 6 -0.000732042 -0.000057222 0.002419211 6 6 0.000456696 -0.000146847 -0.000199038 7 1 -0.000674881 0.000376606 0.002090260 8 1 0.000053749 0.000039024 -0.000272352 9 1 0.000135509 -0.000006182 -0.000152969 10 6 -0.013198194 0.003674649 -0.003386918 11 6 -0.003290958 -0.002082926 -0.003714302 12 1 -0.000099944 0.000014554 0.000391676 13 1 0.000027597 -0.000055220 -0.000159235 14 1 -0.000919951 -0.000397047 0.000017508 15 1 -0.000305586 0.000719953 0.000673718 16 1 0.000265201 -0.000486414 -0.000080554 17 8 -0.008833103 0.019658742 0.002784491 18 8 -0.000900441 -0.001319093 -0.000912897 19 16 0.011909160 -0.018749474 -0.002314982 ------------------------------------------------------------------- Cartesian Forces: Max 0.019658742 RMS 0.004883790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020862583 RMS 0.002635314 Search for a saddle point. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03507 0.00389 0.00771 0.01025 0.01191 Eigenvalues --- 0.01221 0.01365 0.02005 0.02065 0.02293 Eigenvalues --- 0.02550 0.02643 0.02843 0.03032 0.03721 Eigenvalues --- 0.04392 0.04952 0.05083 0.06417 0.07021 Eigenvalues --- 0.07430 0.09612 0.10426 0.10931 0.10951 Eigenvalues --- 0.11069 0.11158 0.12937 0.13725 0.15097 Eigenvalues --- 0.15532 0.15773 0.16513 0.25310 0.25587 Eigenvalues --- 0.26013 0.26233 0.26467 0.27075 0.27499 Eigenvalues --- 0.28039 0.28161 0.31424 0.40590 0.41252 Eigenvalues --- 0.47117 0.48831 0.51234 0.53112 0.57367 Eigenvalues --- 0.68363 Eigenvectors required to have negative eigenvalues: R18 R15 R19 D31 D17 1 -0.78891 -0.28176 0.17834 -0.14324 0.14119 D20 D28 R9 D45 D27 1 0.13978 -0.12590 0.11485 -0.09691 0.09411 RFO step: Lambda0=2.091038582D-04 Lambda=-2.74222922D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03668629 RMS(Int)= 0.00129290 Iteration 2 RMS(Cart)= 0.00148858 RMS(Int)= 0.00031982 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00031982 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56070 -0.00025 0.00000 -0.00405 -0.00401 2.55669 R2 2.73598 -0.00065 0.00000 0.00276 0.00280 2.73878 R3 2.06016 0.00002 0.00000 0.00006 0.00006 2.06022 R4 2.75863 -0.00108 0.00000 0.00532 0.00532 2.76395 R5 2.05818 0.00002 0.00000 0.00036 0.00036 2.05853 R6 2.76234 -0.00092 0.00000 -0.00251 -0.00253 2.75981 R7 2.61908 -0.01169 0.00000 -0.03218 -0.03208 2.58701 R8 2.75439 -0.00051 0.00000 0.00545 0.00542 2.75981 R9 2.59799 -0.00456 0.00000 -0.01339 -0.01346 2.58453 R10 2.56028 -0.00041 0.00000 -0.00387 -0.00386 2.55641 R11 2.06096 -0.00001 0.00000 0.00020 0.00020 2.06116 R12 2.05535 0.00003 0.00000 0.00003 0.00003 2.05539 R13 2.04598 0.00100 0.00000 0.00452 0.00452 2.05050 R14 2.04319 0.00053 0.00000 0.00212 0.00212 2.04531 R15 4.38234 0.00188 0.00000 0.04946 0.04968 4.43202 R16 2.04727 -0.00032 0.00000 0.00035 0.00035 2.04762 R17 2.04801 -0.00003 0.00000 0.00018 0.00018 2.04819 R18 3.94284 -0.00109 0.00000 0.02407 0.02383 3.96667 R19 2.70735 0.02086 0.00000 0.04159 0.04152 2.74887 R20 2.70819 -0.00072 0.00000 -0.00945 -0.00945 2.69874 A1 2.10984 -0.00019 0.00000 -0.00103 -0.00103 2.10881 A2 2.11955 0.00017 0.00000 0.00260 0.00260 2.12215 A3 2.05380 0.00002 0.00000 -0.00157 -0.00157 2.05222 A4 2.12116 0.00030 0.00000 0.00250 0.00245 2.12361 A5 2.11826 -0.00010 0.00000 0.00083 0.00086 2.11912 A6 2.04352 -0.00020 0.00000 -0.00328 -0.00326 2.04026 A7 2.05020 -0.00001 0.00000 -0.00089 -0.00091 2.04929 A8 2.10513 -0.00205 0.00000 -0.00493 -0.00475 2.10038 A9 2.11717 0.00221 0.00000 0.00949 0.00900 2.12618 A10 2.06274 -0.00005 0.00000 -0.00165 -0.00165 2.06109 A11 2.09440 0.00196 0.00000 0.01643 0.01582 2.11022 A12 2.11236 -0.00177 0.00000 -0.01093 -0.01062 2.10174 A13 2.12163 0.00021 0.00000 0.00297 0.00287 2.12449 A14 2.04316 -0.00019 0.00000 -0.00304 -0.00299 2.04017 A15 2.11836 -0.00002 0.00000 0.00008 0.00013 2.11848 A16 2.09791 -0.00020 0.00000 -0.00051 -0.00053 2.09738 A17 2.05918 0.00004 0.00000 -0.00173 -0.00172 2.05746 A18 2.12607 0.00017 0.00000 0.00227 0.00228 2.12835 A19 2.15530 -0.00105 0.00000 -0.00531 -0.00540 2.14990 A20 2.11343 0.00004 0.00000 0.01205 0.01215 2.12558 A21 1.72287 0.00294 0.00000 0.00550 0.00505 1.72792 A22 1.94857 0.00028 0.00000 -0.00006 -0.00019 1.94838 A23 1.49054 0.00058 0.00000 -0.00257 -0.00251 1.48803 A24 1.83304 -0.00202 0.00000 -0.02333 -0.02299 1.81005 A25 2.14304 0.00041 0.00000 -0.00702 -0.00693 2.13611 A26 2.15430 -0.00067 0.00000 0.00782 0.00781 2.16211 A27 1.62563 0.00058 0.00000 0.03324 0.03227 1.65790 A28 1.97921 0.00015 0.00000 -0.00143 -0.00147 1.97774 A29 1.71141 0.00009 0.00000 0.00309 0.00389 1.71530 A30 1.48055 0.00013 0.00000 -0.03362 -0.03363 1.44692 A31 2.09367 -0.00139 0.00000 0.02007 0.01803 2.11170 A32 1.71413 -0.00382 0.00000 -0.01608 -0.01719 1.69694 A33 1.72495 0.00141 0.00000 0.00473 0.00518 1.73013 A34 2.20951 0.00257 0.00000 0.03334 0.03360 2.24310 D1 0.02984 -0.00050 0.00000 -0.01073 -0.01064 0.01920 D2 -3.13636 -0.00039 0.00000 -0.00827 -0.00817 3.13866 D3 -3.11365 -0.00031 0.00000 -0.00837 -0.00835 -3.12200 D4 0.00333 -0.00020 0.00000 -0.00591 -0.00588 -0.00254 D5 -0.02242 0.00006 0.00000 0.00258 0.00257 -0.01985 D6 3.11113 0.00027 0.00000 0.00658 0.00651 3.11763 D7 3.12100 -0.00012 0.00000 0.00030 0.00037 3.12137 D8 -0.02863 0.00008 0.00000 0.00430 0.00430 -0.02433 D9 0.01794 0.00027 0.00000 0.00258 0.00251 0.02045 D10 -2.96914 -0.00102 0.00000 -0.02468 -0.02445 -2.99359 D11 -3.10005 0.00016 0.00000 0.00017 0.00010 -3.09996 D12 0.19605 -0.00113 0.00000 -0.02709 -0.02686 0.16919 D13 -0.07093 0.00039 0.00000 0.01314 0.01306 -0.05788 D14 -3.03738 -0.00035 0.00000 -0.01009 -0.01024 -3.04761 D15 2.91502 0.00129 0.00000 0.03923 0.03913 2.95415 D16 -0.05143 0.00055 0.00000 0.01601 0.01584 -0.03559 D17 -2.78590 0.00189 0.00000 0.01296 0.01286 -2.77303 D18 -0.05853 -0.00023 0.00000 0.03313 0.03322 -0.02532 D19 1.92234 -0.00059 0.00000 0.01326 0.01342 1.93576 D20 0.51620 0.00077 0.00000 -0.01437 -0.01435 0.50185 D21 -3.03962 -0.00136 0.00000 0.00581 0.00600 -3.03362 D22 -1.05875 -0.00172 0.00000 -0.01407 -0.01379 -1.07254 D23 0.08091 -0.00083 0.00000 -0.02149 -0.02134 0.05957 D24 -3.07036 -0.00062 0.00000 -0.02102 -0.02088 -3.09125 D25 3.04547 0.00031 0.00000 0.00487 0.00460 3.05007 D26 -0.10580 0.00052 0.00000 0.00533 0.00506 -0.10074 D27 2.91528 0.00089 0.00000 -0.01119 -0.01158 2.90370 D28 -0.35805 -0.00023 0.00000 -0.01746 -0.01751 -0.37556 D29 1.14076 0.00030 0.00000 -0.03582 -0.03642 1.10435 D30 -0.04610 -0.00006 0.00000 -0.03613 -0.03641 -0.08251 D31 2.96376 -0.00118 0.00000 -0.04240 -0.04234 2.92141 D32 -1.82062 -0.00064 0.00000 -0.06076 -0.06125 -1.88186 D33 -0.03442 0.00063 0.00000 0.01384 0.01374 -0.02068 D34 3.11553 0.00042 0.00000 0.00970 0.00966 3.12519 D35 3.11727 0.00041 0.00000 0.01337 0.01327 3.13055 D36 -0.01596 0.00019 0.00000 0.00923 0.00919 -0.00677 D37 0.80675 -0.00166 0.00000 0.05054 0.05046 0.85721 D38 3.06167 0.00029 0.00000 0.08221 0.08213 -3.13938 D39 -1.34366 -0.00069 0.00000 0.05622 0.05624 -1.28742 D40 0.91126 0.00127 0.00000 0.08790 0.08791 0.99917 D41 2.99879 -0.00109 0.00000 0.05737 0.05732 3.05611 D42 -1.02947 0.00087 0.00000 0.08904 0.08898 -0.94048 D43 -1.12783 0.00260 0.00000 0.10663 0.10710 -1.02073 D44 2.99558 0.00205 0.00000 0.10643 0.10641 3.10199 D45 1.02422 0.00188 0.00000 0.11187 0.11183 1.13605 D46 0.17462 0.00069 0.00000 -0.08478 -0.08502 0.08960 D47 -1.70129 0.00101 0.00000 -0.09054 -0.09023 -1.79152 Item Value Threshold Converged? Maximum Force 0.020863 0.000450 NO RMS Force 0.002635 0.000300 NO Maximum Displacement 0.208392 0.001800 NO RMS Displacement 0.036059 0.001200 NO Predicted change in Energy=-1.406990D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.792951 -1.094980 -0.361807 2 6 0 -1.620788 -1.544523 0.142570 3 6 0 -0.586309 -0.625941 0.617242 4 6 0 -0.875235 0.804111 0.551506 5 6 0 -2.139041 1.223501 -0.048294 6 6 0 -3.057808 0.325627 -0.472255 7 1 0 1.333448 -0.558421 1.610915 8 1 0 -3.570377 -1.781124 -0.698563 9 1 0 -1.412703 -2.610009 0.232448 10 6 0 0.652499 -1.097045 0.960077 11 6 0 0.079455 1.729190 0.872958 12 1 0 -2.313503 2.296967 -0.131380 13 1 0 -4.006511 0.634001 -0.905708 14 1 0 -0.026503 2.780336 0.632222 15 1 0 0.943793 1.515663 1.491073 16 1 0 0.894580 -2.150938 0.913725 17 8 0 1.383997 1.193060 -0.681662 18 8 0 3.191665 -0.655462 -0.440111 19 16 0 1.898612 -0.162902 -0.793526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352942 0.000000 3 C 2.459229 1.462619 0.000000 4 C 2.849267 2.497831 1.460428 0.000000 5 C 2.429248 2.822583 2.504865 1.460429 0.000000 6 C 1.449301 2.437314 2.863703 2.457775 1.352795 7 H 4.605073 3.443246 2.162732 2.803056 4.241037 8 H 1.090224 2.136441 3.459834 3.938261 3.391069 9 H 2.133902 1.089329 2.183465 3.470863 3.911801 10 C 3.690327 2.456907 1.368985 2.472913 3.767551 11 C 4.213230 3.760518 2.460747 1.367676 2.454823 12 H 3.433406 3.913049 3.476640 2.182560 1.090720 13 H 2.181268 3.396546 3.950267 3.457932 2.137782 14 H 4.864094 4.635290 3.452004 2.152285 2.711025 15 H 4.920558 4.214295 2.773313 2.167478 3.458161 16 H 4.042267 2.699907 2.146288 3.463490 4.638446 17 O 4.773293 4.147584 2.979600 2.603097 3.579647 18 O 6.001245 4.928453 3.923258 4.433208 5.665726 19 S 4.802699 3.895039 2.894737 3.230860 4.333604 6 7 8 9 10 6 C 0.000000 7 H 4.940067 0.000000 8 H 2.179987 5.556635 0.000000 9 H 3.438159 3.694662 2.491865 0.000000 10 C 4.223974 1.085079 4.588217 2.661497 0.000000 11 C 3.690801 2.711133 5.302194 4.633081 2.885061 12 H 2.134565 4.948645 4.304911 5.002223 4.637647 13 H 1.087663 6.022492 2.462915 4.306604 5.308865 14 H 4.053922 3.735586 5.927644 5.580071 3.950015 15 H 4.613422 2.113768 6.003420 4.915118 2.681986 16 H 4.865767 1.792983 4.761521 2.449172 1.082332 17 O 4.530554 2.885506 5.778571 4.808374 2.911181 18 O 6.326095 2.769313 6.859965 5.047058 2.933068 19 S 4.990789 2.501436 5.704165 4.243320 2.345324 11 12 13 14 15 11 C 0.000000 12 H 2.656561 0.000000 13 H 4.588923 2.496260 0.000000 14 H 1.083554 2.459086 4.776238 0.000000 15 H 1.083854 3.721932 5.570224 1.810663 0.000000 16 H 3.965033 5.582822 5.923421 5.024451 3.712104 17 O 2.099073 3.897811 5.424050 2.497047 2.240230 18 O 4.134799 6.254521 7.327566 4.828169 3.673715 19 S 3.109102 4.922531 5.959707 3.794928 2.991430 16 17 18 19 16 H 0.000000 17 O 3.737259 0.000000 18 O 3.057109 2.596737 0.000000 19 S 2.806256 1.454639 1.428112 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 -2.725064 -1.123627 -0.452876 2 6 0 -1.584054 -1.553319 0.133566 3 6 0 -0.587007 -0.616923 0.651556 4 6 0 -0.880037 0.809158 0.536335 5 6 0 -2.106344 1.205950 -0.150381 6 6 0 -2.991212 0.292224 -0.610999 7 1 0 1.266285 -0.513472 1.761518 8 1 0 -3.475635 -1.822727 -0.822323 9 1 0 -1.375460 -2.615014 0.259775 10 6 0 0.630767 -1.071166 1.081452 11 6 0 0.046938 1.748132 0.896314 12 1 0 -2.281857 2.276023 -0.267888 13 1 0 -3.912779 0.583999 -1.109591 14 1 0 -0.050194 2.792993 0.626276 15 1 0 0.872157 1.554542 1.571796 16 1 0 0.881752 -2.123965 1.073599 17 8 0 1.449569 1.188291 -0.561530 18 8 0 3.249889 -0.640925 -0.166736 19 16 0 1.978509 -0.165868 -0.611052 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0021503 0.6927116 0.5946070 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 337.3866025471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.006910 0.003066 -0.002426 Ang= 0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.359809165349E-02 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000912248 0.000528463 -0.000174882 2 6 0.000771975 -0.000171054 0.000456925 3 6 -0.002391089 -0.000106279 -0.001069092 4 6 -0.000296002 -0.000069486 -0.001374548 5 6 0.000415882 0.000493746 0.001176590 6 6 -0.000369513 -0.000869088 -0.000412298 7 1 -0.000065246 0.000019409 0.000566091 8 1 0.000051955 0.000002593 -0.000063327 9 1 0.000053262 -0.000022258 -0.000190282 10 6 0.001270416 -0.000383937 0.001525941 11 6 0.000581948 0.000749995 0.000001492 12 1 -0.000094973 0.000005300 0.000157469 13 1 -0.000036754 0.000018872 0.000030790 14 1 -0.000270719 0.000047409 0.000211153 15 1 0.000072037 0.000165543 -0.000197221 16 1 0.000088237 -0.000386868 0.000316442 17 8 0.001163633 -0.002079474 0.000666337 18 8 0.000119870 -0.000000412 -0.000085879 19 16 -0.000152671 0.002057523 -0.001541702 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391089 RMS 0.000752982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002199503 RMS 0.000404791 Search for a saddle point. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03463 0.00259 0.00861 0.01053 0.01193 Eigenvalues --- 0.01248 0.01415 0.01999 0.02064 0.02275 Eigenvalues --- 0.02546 0.02613 0.02837 0.03032 0.03722 Eigenvalues --- 0.04376 0.04941 0.05092 0.06421 0.07028 Eigenvalues --- 0.07415 0.09621 0.10389 0.10866 0.10951 Eigenvalues --- 0.11068 0.11156 0.12858 0.13716 0.15099 Eigenvalues --- 0.15539 0.15751 0.16555 0.25309 0.25588 Eigenvalues --- 0.26036 0.26234 0.26474 0.27076 0.27517 Eigenvalues --- 0.28039 0.28202 0.31569 0.40791 0.41546 Eigenvalues --- 0.47120 0.48823 0.51336 0.53195 0.57373 Eigenvalues --- 0.68400 Eigenvectors required to have negative eigenvalues: R18 R15 R19 D20 D17 1 0.77254 0.31143 -0.17682 -0.14452 -0.14264 D31 D28 R9 A23 D45 1 0.13976 0.12157 -0.11643 -0.10326 0.09752 RFO step: Lambda0=5.253732383D-07 Lambda=-4.39328210D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03551432 RMS(Int)= 0.00107284 Iteration 2 RMS(Cart)= 0.00136893 RMS(Int)= 0.00035377 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00035377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55669 0.00082 0.00000 0.00621 0.00629 2.56298 R2 2.73878 -0.00029 0.00000 -0.00511 -0.00494 2.73384 R3 2.06022 -0.00002 0.00000 -0.00040 -0.00040 2.05982 R4 2.76395 -0.00010 0.00000 -0.00602 -0.00611 2.75784 R5 2.05853 0.00002 0.00000 -0.00032 -0.00032 2.05821 R6 2.75981 0.00023 0.00000 0.00168 0.00171 2.76152 R7 2.58701 0.00220 0.00000 0.00920 0.00923 2.59624 R8 2.75981 -0.00024 0.00000 -0.00666 -0.00673 2.75308 R9 2.58453 0.00092 0.00000 0.00830 0.00847 2.59300 R10 2.55641 0.00085 0.00000 0.00647 0.00656 2.56298 R11 2.06116 0.00001 0.00000 -0.00030 -0.00030 2.06086 R12 2.05539 0.00003 0.00000 0.00008 0.00008 2.05547 R13 2.05050 0.00031 0.00000 -0.00109 -0.00109 2.04941 R14 2.04531 0.00038 0.00000 -0.00030 -0.00030 2.04501 R15 4.43202 0.00143 0.00000 0.03159 0.03149 4.46351 R16 2.04762 0.00003 0.00000 0.00042 0.00042 2.04804 R17 2.04819 -0.00009 0.00000 -0.00015 -0.00015 2.04804 R18 3.96667 0.00026 0.00000 -0.04491 -0.04494 3.92174 R19 2.74887 -0.00167 0.00000 -0.00781 -0.00800 2.74087 R20 2.69874 0.00009 0.00000 -0.00340 -0.00340 2.69534 A1 2.10881 -0.00007 0.00000 -0.00001 -0.00002 2.10879 A2 2.12215 0.00002 0.00000 -0.00232 -0.00232 2.11983 A3 2.05222 0.00005 0.00000 0.00233 0.00233 2.05456 A4 2.12361 -0.00007 0.00000 -0.00238 -0.00264 2.12097 A5 2.11912 0.00000 0.00000 -0.00103 -0.00090 2.11822 A6 2.04026 0.00007 0.00000 0.00343 0.00356 2.04382 A7 2.04929 0.00014 0.00000 0.00369 0.00361 2.05290 A8 2.10038 0.00036 0.00000 0.00786 0.00858 2.10896 A9 2.12618 -0.00050 0.00000 -0.00991 -0.01066 2.11552 A10 2.06109 0.00001 0.00000 0.00075 0.00052 2.06161 A11 2.11022 -0.00005 0.00000 -0.00140 -0.00210 2.10812 A12 2.10174 0.00008 0.00000 0.00457 0.00510 2.10685 A13 2.12449 0.00000 0.00000 -0.00104 -0.00128 2.12322 A14 2.04017 0.00002 0.00000 0.00360 0.00372 2.04389 A15 2.11848 -0.00002 0.00000 -0.00257 -0.00245 2.11603 A16 2.09738 0.00001 0.00000 0.00121 0.00120 2.09858 A17 2.05746 0.00001 0.00000 0.00181 0.00180 2.05926 A18 2.12835 -0.00002 0.00000 -0.00300 -0.00300 2.12535 A19 2.14990 0.00005 0.00000 -0.00319 -0.00349 2.14640 A20 2.12558 -0.00009 0.00000 0.00521 0.00557 2.13114 A21 1.72792 -0.00017 0.00000 -0.02043 -0.02111 1.70681 A22 1.94838 -0.00008 0.00000 0.00146 0.00140 1.94978 A23 1.48803 0.00031 0.00000 0.01229 0.01239 1.50043 A24 1.81005 0.00024 0.00000 0.00037 0.00075 1.81080 A25 2.13611 -0.00023 0.00000 -0.00668 -0.00657 2.12954 A26 2.16211 0.00025 0.00000 0.00331 0.00302 2.16513 A27 1.65790 0.00009 0.00000 0.02455 0.02382 1.68172 A28 1.97774 -0.00003 0.00000 0.00090 0.00090 1.97864 A29 1.71530 0.00047 0.00000 0.01751 0.01790 1.73320 A30 1.44692 -0.00043 0.00000 -0.02426 -0.02404 1.42288 A31 2.11170 0.00085 0.00000 0.02980 0.02797 2.13967 A32 1.69694 -0.00032 0.00000 -0.02115 -0.02277 1.67418 A33 1.73013 0.00017 0.00000 0.00701 0.00758 1.73771 A34 2.24310 -0.00017 0.00000 0.01620 0.01680 2.25990 D1 0.01920 -0.00004 0.00000 -0.00178 -0.00178 0.01742 D2 3.13866 -0.00005 0.00000 -0.00029 -0.00028 3.13838 D3 -3.12200 0.00000 0.00000 -0.00051 -0.00051 -3.12251 D4 -0.00254 -0.00002 0.00000 0.00099 0.00099 -0.00155 D5 -0.01985 0.00009 0.00000 0.01396 0.01396 -0.00590 D6 3.11763 0.00011 0.00000 0.01816 0.01817 3.13580 D7 3.12137 0.00005 0.00000 0.01273 0.01273 3.13409 D8 -0.02433 0.00007 0.00000 0.01694 0.01694 -0.00739 D9 0.02045 -0.00019 0.00000 -0.02786 -0.02786 -0.00741 D10 -2.99359 -0.00027 0.00000 -0.04123 -0.04121 -3.03479 D11 -3.09996 -0.00017 0.00000 -0.02924 -0.02925 -3.12921 D12 0.16919 -0.00026 0.00000 -0.04262 -0.04260 0.12659 D13 -0.05788 0.00035 0.00000 0.04467 0.04472 -0.01315 D14 -3.04761 0.00010 0.00000 0.01507 0.01523 -3.03238 D15 2.95415 0.00050 0.00000 0.05966 0.05963 3.01378 D16 -0.03559 0.00025 0.00000 0.03006 0.03013 -0.00545 D17 -2.77303 0.00035 0.00000 -0.01677 -0.01689 -2.78993 D18 -0.02532 -0.00005 0.00000 -0.00535 -0.00528 -0.03060 D19 1.93576 0.00008 0.00000 -0.01770 -0.01751 1.91825 D20 0.50185 0.00021 0.00000 -0.03184 -0.03185 0.47000 D21 -3.03362 -0.00019 0.00000 -0.02042 -0.02024 -3.05386 D22 -1.07254 -0.00005 0.00000 -0.03277 -0.03247 -1.10501 D23 0.05957 -0.00032 0.00000 -0.03473 -0.03468 0.02489 D24 -3.09125 -0.00026 0.00000 -0.03523 -0.03518 -3.12643 D25 3.05007 -0.00008 0.00000 -0.00583 -0.00586 3.04421 D26 -0.10074 -0.00002 0.00000 -0.00632 -0.00636 -0.10710 D27 2.90370 0.00020 0.00000 0.00727 0.00707 2.91077 D28 -0.37556 0.00008 0.00000 -0.01601 -0.01596 -0.39152 D29 1.10435 -0.00036 0.00000 -0.02879 -0.02895 1.07539 D30 -0.08251 -0.00005 0.00000 -0.02267 -0.02278 -0.10529 D31 2.92141 -0.00017 0.00000 -0.04595 -0.04580 2.87561 D32 -1.88186 -0.00062 0.00000 -0.05873 -0.05880 -1.94066 D33 -0.02068 0.00010 0.00000 0.00500 0.00500 -0.01568 D34 3.12519 0.00008 0.00000 0.00061 0.00061 3.12580 D35 3.13055 0.00004 0.00000 0.00548 0.00548 3.13603 D36 -0.00677 0.00001 0.00000 0.00109 0.00110 -0.00567 D37 0.85721 0.00036 0.00000 0.08134 0.08069 0.93790 D38 -3.13938 0.00013 0.00000 0.09381 0.09340 -3.04599 D39 -1.28742 0.00027 0.00000 0.08299 0.08274 -1.20468 D40 0.99917 0.00004 0.00000 0.09546 0.09545 1.09462 D41 3.05611 0.00028 0.00000 0.07867 0.07840 3.13452 D42 -0.94048 0.00005 0.00000 0.09114 0.09111 -0.84937 D43 -1.02073 -0.00012 0.00000 0.08652 0.08735 -0.93338 D44 3.10199 0.00000 0.00000 0.08412 0.08413 -3.09707 D45 1.13605 0.00012 0.00000 0.08708 0.08737 1.22342 D46 0.08960 -0.00020 0.00000 -0.09236 -0.09281 -0.00321 D47 -1.79152 -0.00008 0.00000 -0.08948 -0.08915 -1.88067 Item Value Threshold Converged? Maximum Force 0.002200 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.156603 0.001800 NO RMS Displacement 0.035560 0.001200 NO Predicted change in Energy=-2.459223D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.787893 -1.096194 -0.379559 2 6 0 -1.607996 -1.543747 0.117443 3 6 0 -0.587187 -0.622290 0.605991 4 6 0 -0.875300 0.808512 0.533284 5 6 0 -2.150660 1.224151 -0.035189 6 6 0 -3.067644 0.320767 -0.462388 7 1 0 1.312691 -0.518292 1.638184 8 1 0 -3.556666 -1.785950 -0.727911 9 1 0 -1.389355 -2.608493 0.186574 10 6 0 0.649651 -1.080823 0.990047 11 6 0 0.084270 1.735357 0.854214 12 1 0 -2.342383 2.296073 -0.094789 13 1 0 -4.026355 0.628577 -0.873770 14 1 0 -0.027725 2.785758 0.611961 15 1 0 0.940217 1.528833 1.486093 16 1 0 0.904014 -2.132532 0.972694 17 8 0 1.433167 1.191541 -0.626184 18 8 0 3.173975 -0.738333 -0.507701 19 16 0 1.897496 -0.171805 -0.797562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356271 0.000000 3 C 2.457438 1.459388 0.000000 4 C 2.849421 2.498577 1.461332 0.000000 5 C 2.430773 2.824719 2.502979 1.456867 0.000000 6 C 1.446685 2.437866 2.860675 2.456753 1.356268 7 H 4.606522 3.448858 2.164665 2.787206 4.222687 8 H 1.090012 2.137897 3.457052 3.938473 3.393733 9 H 2.136227 1.089159 2.182747 3.472806 3.913812 10 C 3.700373 2.464286 1.373870 2.470566 3.769052 11 C 4.217724 3.762861 2.463934 1.372156 2.459122 12 H 3.433227 3.915174 3.476874 2.181661 1.090563 13 H 2.180108 3.398523 3.947435 3.455623 2.139196 14 H 4.865305 4.635345 3.453669 2.152691 2.713719 15 H 4.926483 4.219875 2.781164 2.173203 3.458417 16 H 4.066050 2.718146 2.153830 3.465369 4.649106 17 O 4.807484 4.157338 2.981622 2.611532 3.632376 18 O 5.973973 4.889452 3.924298 4.457915 5.694413 19 S 4.793964 3.874007 2.889039 3.228091 4.349422 6 7 8 9 10 6 C 0.000000 7 H 4.929885 0.000000 8 H 2.178967 5.560216 0.000000 9 H 3.437786 3.711760 2.492008 0.000000 10 C 4.229930 1.084502 4.598009 2.671495 0.000000 11 C 3.697171 2.683759 5.306519 4.635337 2.875583 12 H 2.136111 4.927820 4.305606 5.004218 4.640319 13 H 1.087708 6.010877 2.464107 4.307752 5.316098 14 H 4.058512 3.710337 5.928676 5.579690 3.943633 15 H 4.617246 2.086287 6.009290 4.922715 2.672227 16 H 4.883872 1.793227 4.786424 2.470640 1.082171 17 O 4.587198 2.839966 5.811561 4.802860 2.896505 18 O 6.331000 2.849143 6.815242 4.980311 2.955125 19 S 5.000759 2.528815 5.688427 4.208249 2.361986 11 12 13 14 15 11 C 0.000000 12 H 2.665268 0.000000 13 H 4.594359 2.494618 0.000000 14 H 1.083777 2.469195 4.780154 0.000000 15 H 1.083775 3.723346 5.571917 1.811320 0.000000 16 H 3.955577 5.593850 5.944889 5.018750 3.697362 17 O 2.075293 3.969528 5.494053 2.491734 2.195104 18 O 4.185718 6.309383 7.338065 4.891191 3.755653 19 S 3.106996 4.955894 5.978163 3.800054 3.003936 16 17 18 19 16 H 0.000000 17 O 3.726376 0.000000 18 O 3.047635 2.601704 0.000000 19 S 2.822280 1.450408 1.426314 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 -2.710280 -1.151822 -0.449363 2 6 0 -1.559005 -1.557029 0.142113 3 6 0 -0.586099 -0.597831 0.655150 4 6 0 -0.889904 0.823300 0.501595 5 6 0 -2.131274 1.191909 -0.165930 6 6 0 -3.004875 0.255198 -0.611863 7 1 0 1.240334 -0.416652 1.802795 8 1 0 -3.444322 -1.869172 -0.816400 9 1 0 -1.329680 -2.613864 0.271637 10 6 0 0.629550 -1.017812 1.138195 11 6 0 0.032803 1.779673 0.843322 12 1 0 -2.334471 2.256791 -0.284520 13 1 0 -3.939012 0.528339 -1.097551 14 1 0 -0.078563 2.816685 0.548743 15 1 0 0.848468 1.615290 1.537754 16 1 0 0.899990 -2.064677 1.183245 17 8 0 1.483662 1.197127 -0.521408 18 8 0 3.241246 -0.695086 -0.206296 19 16 0 1.978281 -0.163912 -0.602712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9925373 0.6920478 0.5925524 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 337.1894197048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.009137 0.000608 -0.001768 Ang= 1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.362787055116E-02 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001985044 -0.001286681 0.000900387 2 6 -0.001980197 0.000368636 -0.000987011 3 6 0.003616782 0.000375156 0.001970834 4 6 0.002099265 0.000225980 0.001229034 5 6 -0.001755906 -0.001138548 -0.001413224 6 6 0.001140354 0.002081582 0.000655335 7 1 -0.000057144 -0.000089190 0.000121147 8 1 0.000000060 -0.000009418 -0.000053935 9 1 0.000030591 0.000051224 -0.000032015 10 6 -0.003046713 0.000390603 -0.001660796 11 6 -0.002398261 -0.000831267 0.000208066 12 1 0.000018568 -0.000021820 0.000001806 13 1 0.000025269 -0.000022057 0.000049790 14 1 0.000128908 -0.000095535 -0.000131666 15 1 0.000051710 -0.000146960 0.000008877 16 1 -0.000357088 0.000057550 -0.000070013 17 8 -0.000385520 0.001530912 -0.001080792 18 8 0.000212019 -0.000027118 0.000115783 19 16 0.000672258 -0.001413050 0.000168392 ------------------------------------------------------------------- Cartesian Forces: Max 0.003616782 RMS 0.001124440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003582622 RMS 0.000581346 Search for a saddle point. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02876 0.00438 0.00765 0.00992 0.01193 Eigenvalues --- 0.01212 0.01464 0.01842 0.02016 0.02219 Eigenvalues --- 0.02543 0.02595 0.02835 0.03032 0.03718 Eigenvalues --- 0.04310 0.04832 0.05093 0.06422 0.07024 Eigenvalues --- 0.07374 0.09667 0.10285 0.10406 0.10950 Eigenvalues --- 0.11068 0.11153 0.12494 0.13674 0.15099 Eigenvalues --- 0.15531 0.15600 0.16563 0.25306 0.25588 Eigenvalues --- 0.26057 0.26233 0.26505 0.27068 0.27527 Eigenvalues --- 0.28039 0.28189 0.31636 0.40779 0.41541 Eigenvalues --- 0.47117 0.48812 0.51335 0.53178 0.57375 Eigenvalues --- 0.68439 Eigenvectors required to have negative eigenvalues: R18 R15 D20 D17 R19 1 0.67724 0.40307 -0.20660 -0.18439 -0.17504 A23 D27 D38 D30 A29 1 -0.14496 -0.13308 0.11889 -0.11871 -0.11250 RFO step: Lambda0=3.872617312D-05 Lambda=-2.34410585D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01546664 RMS(Int)= 0.00030582 Iteration 2 RMS(Cart)= 0.00036777 RMS(Int)= 0.00009168 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56298 -0.00204 0.00000 -0.00490 -0.00489 2.55809 R2 2.73384 0.00070 0.00000 0.00343 0.00345 2.73729 R3 2.05982 0.00002 0.00000 0.00026 0.00026 2.06009 R4 2.75784 0.00033 0.00000 0.00411 0.00410 2.76194 R5 2.05821 -0.00005 0.00000 0.00018 0.00018 2.05840 R6 2.76152 -0.00048 0.00000 -0.00268 -0.00264 2.75888 R7 2.59624 -0.00358 0.00000 -0.00598 -0.00594 2.59030 R8 2.75308 0.00063 0.00000 0.00435 0.00434 2.75741 R9 2.59300 -0.00210 0.00000 -0.00389 -0.00386 2.58914 R10 2.56298 -0.00210 0.00000 -0.00496 -0.00494 2.55803 R11 2.06086 -0.00002 0.00000 0.00013 0.00013 2.06100 R12 2.05547 -0.00005 0.00000 -0.00004 -0.00004 2.05543 R13 2.04941 -0.00001 0.00000 0.00111 0.00111 2.05052 R14 2.04501 -0.00014 0.00000 0.00027 0.00027 2.04527 R15 4.46351 0.00009 0.00000 -0.01605 -0.01610 4.44741 R16 2.04804 -0.00008 0.00000 -0.00014 -0.00014 2.04790 R17 2.04804 0.00007 0.00000 0.00044 0.00044 2.04848 R18 3.92174 0.00076 0.00000 0.01035 0.01035 3.93209 R19 2.74087 0.00154 0.00000 0.00639 0.00633 2.74720 R20 2.69534 0.00022 0.00000 0.00188 0.00188 2.69723 A1 2.10879 0.00019 0.00000 0.00005 0.00006 2.10885 A2 2.11983 -0.00009 0.00000 0.00168 0.00168 2.12151 A3 2.05456 -0.00010 0.00000 -0.00173 -0.00174 2.05282 A4 2.12097 0.00012 0.00000 0.00150 0.00148 2.12245 A5 2.11822 -0.00003 0.00000 0.00082 0.00083 2.11905 A6 2.04382 -0.00009 0.00000 -0.00231 -0.00230 2.04152 A7 2.05290 -0.00028 0.00000 -0.00184 -0.00184 2.05106 A8 2.10896 -0.00053 0.00000 -0.00509 -0.00498 2.10398 A9 2.11552 0.00080 0.00000 0.00617 0.00602 2.12154 A10 2.06161 -0.00009 0.00000 0.00005 0.00006 2.06167 A11 2.10812 0.00040 0.00000 0.00257 0.00240 2.11052 A12 2.10685 -0.00032 0.00000 -0.00378 -0.00368 2.10317 A13 2.12322 0.00002 0.00000 0.00082 0.00079 2.12401 A14 2.04389 -0.00003 0.00000 -0.00238 -0.00236 2.04153 A15 2.11603 0.00000 0.00000 0.00155 0.00156 2.11760 A16 2.09858 0.00004 0.00000 -0.00070 -0.00069 2.09789 A17 2.05926 -0.00003 0.00000 -0.00140 -0.00140 2.05786 A18 2.12535 -0.00001 0.00000 0.00210 0.00209 2.12744 A19 2.14640 -0.00028 0.00000 -0.00022 -0.00029 2.14612 A20 2.13114 0.00009 0.00000 -0.00235 -0.00230 2.12884 A21 1.70681 0.00015 0.00000 0.00970 0.00954 1.71635 A22 1.94978 0.00011 0.00000 -0.00061 -0.00063 1.94916 A23 1.50043 0.00011 0.00000 -0.00295 -0.00294 1.49749 A24 1.81080 -0.00006 0.00000 0.00140 0.00152 1.81232 A25 2.12954 0.00025 0.00000 0.00194 0.00202 2.13156 A26 2.16513 -0.00028 0.00000 -0.00072 -0.00080 2.16433 A27 1.68172 -0.00011 0.00000 -0.00876 -0.00894 1.67278 A28 1.97864 0.00005 0.00000 -0.00069 -0.00069 1.97795 A29 1.73320 -0.00026 0.00000 -0.00286 -0.00277 1.73042 A30 1.42288 0.00019 0.00000 0.00867 0.00873 1.43161 A31 2.13967 -0.00073 0.00000 -0.01079 -0.01129 2.12838 A32 1.67418 0.00004 0.00000 0.01103 0.01054 1.68472 A33 1.73771 0.00009 0.00000 -0.00314 -0.00294 1.73477 A34 2.25990 0.00031 0.00000 -0.00869 -0.00856 2.25134 D1 0.01742 0.00003 0.00000 0.00114 0.00114 0.01856 D2 3.13838 0.00005 0.00000 0.00137 0.00137 3.13974 D3 -3.12251 -0.00001 0.00000 -0.00067 -0.00067 -3.12318 D4 -0.00155 0.00000 0.00000 -0.00044 -0.00044 -0.00200 D5 -0.00590 0.00001 0.00000 -0.00144 -0.00144 -0.00733 D6 3.13580 -0.00001 0.00000 -0.00300 -0.00300 3.13280 D7 3.13409 0.00005 0.00000 0.00031 0.00031 3.13440 D8 -0.00739 0.00003 0.00000 -0.00125 -0.00126 -0.00865 D9 -0.00741 0.00000 0.00000 0.00292 0.00291 -0.00449 D10 -3.03479 0.00001 0.00000 0.01001 0.01000 -3.02479 D11 -3.12921 -0.00002 0.00000 0.00266 0.00266 -3.12655 D12 0.12659 -0.00001 0.00000 0.00976 0.00975 0.13634 D13 -0.01315 -0.00006 0.00000 -0.00649 -0.00647 -0.01962 D14 -3.03238 0.00005 0.00000 0.00456 0.00462 -3.02777 D15 3.01378 -0.00016 0.00000 -0.01439 -0.01440 2.99938 D16 -0.00545 -0.00006 0.00000 -0.00334 -0.00332 -0.00877 D17 -2.78993 0.00004 0.00000 0.00661 0.00659 -2.78334 D18 -0.03060 -0.00022 0.00000 -0.00401 -0.00398 -0.03458 D19 1.91825 -0.00015 0.00000 0.00388 0.00396 1.92221 D20 0.47000 0.00013 0.00000 0.01452 0.01452 0.48452 D21 -3.05386 -0.00014 0.00000 0.00390 0.00396 -3.04991 D22 -1.10501 -0.00006 0.00000 0.01179 0.01189 -1.09312 D23 0.02489 0.00010 0.00000 0.00645 0.00645 0.03134 D24 -3.12643 0.00004 0.00000 0.00590 0.00591 -3.12052 D25 3.04421 0.00005 0.00000 -0.00412 -0.00414 3.04007 D26 -0.10710 -0.00002 0.00000 -0.00467 -0.00469 -0.11179 D27 2.91077 -0.00008 0.00000 -0.00186 -0.00190 2.90887 D28 -0.39152 0.00008 0.00000 0.00240 0.00241 -0.38910 D29 1.07539 0.00023 0.00000 0.00699 0.00695 1.08235 D30 -0.10529 0.00001 0.00000 0.00919 0.00917 -0.09611 D31 2.87561 0.00017 0.00000 0.01345 0.01349 2.88910 D32 -1.94066 0.00032 0.00000 0.01804 0.01803 -1.92263 D33 -0.01568 -0.00008 0.00000 -0.00246 -0.00246 -0.01814 D34 3.12580 -0.00006 0.00000 -0.00084 -0.00083 3.12497 D35 3.13603 -0.00001 0.00000 -0.00186 -0.00187 3.13416 D36 -0.00567 0.00001 0.00000 -0.00024 -0.00024 -0.00592 D37 0.93790 -0.00067 0.00000 -0.04295 -0.04306 0.89485 D38 -3.04599 -0.00031 0.00000 -0.04951 -0.04958 -3.09557 D39 -1.20468 -0.00040 0.00000 -0.04242 -0.04246 -1.24714 D40 1.09462 -0.00004 0.00000 -0.04898 -0.04899 1.04563 D41 3.13452 -0.00054 0.00000 -0.04113 -0.04116 3.09336 D42 -0.84937 -0.00017 0.00000 -0.04769 -0.04768 -0.89706 D43 -0.93338 0.00035 0.00000 -0.04469 -0.04451 -0.97789 D44 -3.09707 0.00018 0.00000 -0.04363 -0.04356 -3.14063 D45 1.22342 0.00008 0.00000 -0.04420 -0.04412 1.17930 D46 -0.00321 0.00032 0.00000 0.05045 0.05039 0.04718 D47 -1.88067 0.00005 0.00000 0.04801 0.04814 -1.83253 Item Value Threshold Converged? Maximum Force 0.003583 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.085913 0.001800 NO RMS Displacement 0.015463 0.001200 NO Predicted change in Energy=-1.006789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.788762 -1.095021 -0.374434 2 6 0 -1.611392 -1.543043 0.121085 3 6 0 -0.586031 -0.622991 0.609235 4 6 0 -0.873782 0.806571 0.538805 5 6 0 -2.149057 1.224094 -0.034342 6 6 0 -3.066339 0.324084 -0.459724 7 1 0 1.317108 -0.536574 1.631720 8 1 0 -3.559761 -1.782592 -0.722623 9 1 0 -1.393371 -2.607956 0.191139 10 6 0 0.648990 -1.088762 0.978937 11 6 0 0.084876 1.734023 0.851875 12 1 0 -2.335967 2.296803 -0.096327 13 1 0 -4.024161 0.631494 -0.873410 14 1 0 -0.028072 2.784138 0.609152 15 1 0 0.946728 1.528049 1.476260 16 1 0 0.895381 -2.142346 0.953410 17 8 0 1.409763 1.186607 -0.656310 18 8 0 3.187758 -0.700961 -0.462238 19 16 0 1.902408 -0.174507 -0.790779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353685 0.000000 3 C 2.458138 1.461558 0.000000 4 C 2.849071 2.497848 1.459934 0.000000 5 C 2.429646 2.823170 2.503790 1.459161 0.000000 6 C 1.448511 2.437288 2.862089 2.457063 1.353651 7 H 4.603769 3.445448 2.162148 2.792579 4.229659 8 H 1.090151 2.136672 3.458553 3.938203 3.391751 9 H 2.134470 1.089257 2.183275 3.471288 3.912354 10 C 3.694563 2.460002 1.370729 2.470796 3.768966 11 C 4.214869 3.761721 2.462622 1.370112 2.456801 12 H 3.433196 3.913655 3.476391 2.182240 1.090634 13 H 2.180835 3.396923 3.948760 3.456862 2.138042 14 H 4.861761 4.633531 3.452513 2.151963 2.710424 15 H 4.925389 4.220437 2.779939 2.171085 3.458062 16 H 4.053760 2.708476 2.149762 3.463805 4.645124 17 O 4.786741 4.145203 2.976481 2.605245 3.612956 18 O 5.990141 4.907261 3.923725 4.446442 5.689511 19 S 4.798726 3.879585 2.890243 3.230717 4.352316 6 7 8 9 10 6 C 0.000000 7 H 4.932492 0.000000 8 H 2.179602 5.556919 0.000000 9 H 3.437921 3.703053 2.491873 0.000000 10 C 4.227239 1.085089 4.592417 2.664549 0.000000 11 C 3.693017 2.698548 5.303678 4.634066 2.881403 12 H 2.134741 4.935497 4.304809 5.002778 4.639850 13 H 1.087686 6.014085 2.462968 4.306780 5.313079 14 H 4.052829 3.725894 5.924649 5.577944 3.948988 15 H 4.615439 2.103335 6.008650 4.922819 2.680238 16 H 4.876008 1.793450 4.773552 2.456876 1.082312 17 O 4.562683 2.865836 5.789361 4.793166 2.903465 18 O 6.337543 2.812652 6.838621 5.005026 2.944948 19 S 5.004662 2.518366 5.694372 4.212838 2.353468 11 12 13 14 15 11 C 0.000000 12 H 2.660130 0.000000 13 H 4.590900 2.495418 0.000000 14 H 1.083703 2.462026 4.774996 0.000000 15 H 1.084006 3.720228 5.570862 1.811041 0.000000 16 H 3.961498 5.590134 5.935769 5.024094 3.707804 17 O 2.080771 3.946721 5.466517 2.494167 2.208809 18 O 4.157393 6.295397 7.345494 4.861621 3.707894 19 S 3.105515 4.955145 5.981696 3.800018 2.991904 16 17 18 19 16 H 0.000000 17 O 3.733324 0.000000 18 O 3.055592 2.600355 0.000000 19 S 2.815793 1.453758 1.427311 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 -2.715112 -1.141710 -0.451926 2 6 0 -1.565761 -1.555913 0.131076 3 6 0 -0.584862 -0.605398 0.651182 4 6 0 -0.885576 0.816708 0.514823 5 6 0 -2.127354 1.196449 -0.150710 6 6 0 -3.004604 0.269608 -0.602120 7 1 0 1.248822 -0.457574 1.787242 8 1 0 -3.453920 -1.851571 -0.824335 9 1 0 -1.339200 -2.614641 0.250428 10 6 0 0.630172 -1.040618 1.112891 11 6 0 0.039697 1.767898 0.855870 12 1 0 -2.323475 2.263690 -0.260329 13 1 0 -3.938247 0.549195 -1.085029 14 1 0 -0.070942 2.807718 0.571357 15 1 0 0.863014 1.595183 1.539528 16 1 0 0.890925 -2.090743 1.138296 17 8 0 1.463776 1.190823 -0.547195 18 8 0 3.249628 -0.663067 -0.178861 19 16 0 1.981011 -0.166591 -0.604702 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0027742 0.6918214 0.5927951 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 337.2986560829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003568 -0.000357 0.000209 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372474922870E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000357899 0.000198186 -0.000118899 2 6 0.000383066 -0.000083013 0.000209241 3 6 -0.000336322 0.000025314 -0.000079812 4 6 0.000066566 0.000287197 -0.000088586 5 6 0.000318088 0.000219196 0.000143409 6 6 -0.000241377 -0.000304778 -0.000097690 7 1 0.000006618 -0.000152867 0.000234631 8 1 0.000001564 -0.000008628 -0.000015505 9 1 0.000013169 -0.000010982 -0.000042695 10 6 0.000199286 -0.000069831 0.000246222 11 6 -0.000557409 -0.000011707 0.000428444 12 1 -0.000010993 0.000012880 0.000005915 13 1 -0.000012689 0.000003976 0.000016597 14 1 0.000053024 -0.000016432 -0.000085919 15 1 -0.000003838 -0.000002191 -0.000100448 16 1 -0.000040108 -0.000086206 -0.000015005 17 8 0.000512449 -0.000757263 -0.000340428 18 8 0.000098877 0.000058436 0.000032435 19 16 -0.000092071 0.000698714 -0.000331907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757263 RMS 0.000237252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000618945 RMS 0.000121495 Search for a saddle point. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02731 0.00298 0.00674 0.00934 0.01155 Eigenvalues --- 0.01197 0.01473 0.01823 0.02016 0.02203 Eigenvalues --- 0.02539 0.02580 0.02833 0.03032 0.03728 Eigenvalues --- 0.04259 0.04863 0.05102 0.06420 0.07026 Eigenvalues --- 0.07393 0.09681 0.10306 0.10420 0.10950 Eigenvalues --- 0.11069 0.11154 0.12485 0.13676 0.15098 Eigenvalues --- 0.15535 0.15601 0.16561 0.25307 0.25588 Eigenvalues --- 0.26081 0.26233 0.26512 0.27068 0.27546 Eigenvalues --- 0.28039 0.28251 0.31715 0.40835 0.41795 Eigenvalues --- 0.47121 0.48823 0.51391 0.53241 0.57375 Eigenvalues --- 0.68487 Eigenvectors required to have negative eigenvalues: R18 R15 D20 D17 R19 1 0.71765 0.39104 -0.22223 -0.19610 -0.17415 A23 D27 D30 R9 D38 1 -0.14887 -0.12487 -0.11755 -0.11025 0.09320 RFO step: Lambda0=8.696274102D-06 Lambda=-1.77822453D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00637373 RMS(Int)= 0.00003859 Iteration 2 RMS(Cart)= 0.00004540 RMS(Int)= 0.00000916 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55809 0.00039 0.00000 0.00223 0.00223 2.56032 R2 2.73729 -0.00008 0.00000 -0.00172 -0.00172 2.73557 R3 2.06009 0.00001 0.00000 0.00000 0.00000 2.06008 R4 2.76194 -0.00006 0.00000 -0.00175 -0.00175 2.76019 R5 2.05840 0.00001 0.00000 -0.00001 -0.00001 2.05838 R6 2.75888 0.00011 0.00000 -0.00027 -0.00027 2.75860 R7 2.59030 0.00037 0.00000 0.00297 0.00297 2.59328 R8 2.75741 -0.00006 0.00000 -0.00153 -0.00153 2.75588 R9 2.58914 -0.00024 0.00000 0.00042 0.00042 2.58956 R10 2.55803 0.00036 0.00000 0.00204 0.00204 2.56007 R11 2.06100 0.00001 0.00000 0.00002 0.00002 2.06102 R12 2.05543 0.00001 0.00000 -0.00002 -0.00002 2.05540 R13 2.05052 0.00007 0.00000 -0.00027 -0.00027 2.05025 R14 2.04527 0.00008 0.00000 0.00073 0.00073 2.04601 R15 4.44741 0.00042 0.00000 -0.00909 -0.00909 4.43832 R16 2.04790 0.00000 0.00000 0.00007 0.00007 2.04798 R17 2.04848 -0.00006 0.00000 -0.00028 -0.00028 2.04819 R18 3.93209 0.00047 0.00000 0.00002 0.00002 3.93211 R19 2.74720 -0.00062 0.00000 0.00000 -0.00001 2.74720 R20 2.69723 0.00007 0.00000 0.00104 0.00104 2.69827 A1 2.10885 -0.00002 0.00000 -0.00010 -0.00010 2.10875 A2 2.12151 0.00001 0.00000 -0.00076 -0.00076 2.12075 A3 2.05282 0.00001 0.00000 0.00086 0.00086 2.05368 A4 2.12245 0.00000 0.00000 -0.00003 -0.00003 2.12242 A5 2.11905 -0.00001 0.00000 -0.00092 -0.00092 2.11812 A6 2.04152 0.00001 0.00000 0.00095 0.00095 2.04247 A7 2.05106 0.00001 0.00000 0.00006 0.00006 2.05112 A8 2.10398 -0.00002 0.00000 -0.00074 -0.00073 2.10325 A9 2.12154 0.00002 0.00000 0.00066 0.00065 2.12219 A10 2.06167 0.00005 0.00000 0.00054 0.00054 2.06221 A11 2.11052 -0.00005 0.00000 -0.00074 -0.00075 2.10977 A12 2.10317 0.00000 0.00000 0.00024 0.00025 2.10341 A13 2.12401 -0.00001 0.00000 -0.00020 -0.00020 2.12381 A14 2.04153 0.00001 0.00000 0.00082 0.00083 2.04236 A15 2.11760 0.00000 0.00000 -0.00063 -0.00063 2.11697 A16 2.09789 -0.00003 0.00000 -0.00027 -0.00027 2.09762 A17 2.05786 0.00002 0.00000 0.00090 0.00090 2.05876 A18 2.12744 0.00001 0.00000 -0.00063 -0.00063 2.12680 A19 2.14612 0.00002 0.00000 0.00181 0.00178 2.14790 A20 2.12884 -0.00001 0.00000 -0.00361 -0.00362 2.12523 A21 1.71635 -0.00010 0.00000 0.00346 0.00344 1.71979 A22 1.94916 -0.00005 0.00000 -0.00145 -0.00147 1.94769 A23 1.49749 0.00016 0.00000 0.00568 0.00567 1.50316 A24 1.81232 0.00006 0.00000 0.00028 0.00030 1.81262 A25 2.13156 -0.00002 0.00000 0.00012 0.00013 2.13169 A26 2.16433 0.00003 0.00000 -0.00014 -0.00015 2.16418 A27 1.67278 0.00002 0.00000 -0.00196 -0.00198 1.67080 A28 1.97795 0.00000 0.00000 0.00033 0.00033 1.97828 A29 1.73042 -0.00002 0.00000 -0.00200 -0.00199 1.72843 A30 1.43161 -0.00009 0.00000 0.00200 0.00200 1.43362 A31 2.12838 0.00013 0.00000 -0.00187 -0.00192 2.12646 A32 1.68472 -0.00001 0.00000 0.00213 0.00209 1.68681 A33 1.73477 0.00001 0.00000 0.00001 0.00003 1.73480 A34 2.25134 -0.00002 0.00000 -0.00418 -0.00417 2.24718 D1 0.01856 0.00001 0.00000 0.00056 0.00056 0.01912 D2 3.13974 0.00001 0.00000 0.00075 0.00075 3.14049 D3 -3.12318 0.00001 0.00000 0.00026 0.00026 -3.12292 D4 -0.00200 0.00001 0.00000 0.00044 0.00044 -0.00156 D5 -0.00733 0.00002 0.00000 0.00086 0.00086 -0.00647 D6 3.13280 0.00001 0.00000 0.00051 0.00051 3.13332 D7 3.13440 0.00002 0.00000 0.00116 0.00116 3.13556 D8 -0.00865 0.00001 0.00000 0.00081 0.00081 -0.00784 D9 -0.00449 -0.00003 0.00000 -0.00160 -0.00160 -0.00609 D10 -3.02479 -0.00003 0.00000 -0.00146 -0.00146 -3.02626 D11 -3.12655 -0.00003 0.00000 -0.00175 -0.00175 -3.12830 D12 0.13634 -0.00003 0.00000 -0.00162 -0.00162 0.13472 D13 -0.01962 0.00003 0.00000 0.00124 0.00124 -0.01838 D14 -3.02777 0.00003 0.00000 0.00096 0.00096 -3.02681 D15 2.99938 0.00001 0.00000 0.00101 0.00100 3.00038 D16 -0.00877 0.00002 0.00000 0.00072 0.00072 -0.00805 D17 -2.78334 0.00013 0.00000 0.01163 0.01163 -2.77171 D18 -0.03458 0.00000 0.00000 0.00090 0.00090 -0.03367 D19 1.92221 0.00000 0.00000 0.00229 0.00230 1.92451 D20 0.48452 0.00014 0.00000 0.01182 0.01182 0.49634 D21 -3.04991 0.00001 0.00000 0.00108 0.00109 -3.04881 D22 -1.09312 0.00001 0.00000 0.00248 0.00249 -1.09063 D23 0.03134 0.00000 0.00000 0.00010 0.00010 0.03144 D24 -3.12052 -0.00001 0.00000 -0.00043 -0.00043 -3.12096 D25 3.04007 -0.00001 0.00000 0.00031 0.00031 3.04038 D26 -0.11179 -0.00002 0.00000 -0.00023 -0.00023 -0.11202 D27 2.90887 -0.00008 0.00000 -0.00367 -0.00368 2.90519 D28 -0.38910 0.00003 0.00000 -0.00105 -0.00105 -0.39015 D29 1.08235 -0.00006 0.00000 0.00005 0.00004 1.08238 D30 -0.09611 -0.00008 0.00000 -0.00399 -0.00399 -0.10010 D31 2.88910 0.00003 0.00000 -0.00137 -0.00136 2.88774 D32 -1.92263 -0.00006 0.00000 -0.00027 -0.00027 -1.92291 D33 -0.01814 -0.00002 0.00000 -0.00117 -0.00117 -0.01931 D34 3.12497 -0.00001 0.00000 -0.00081 -0.00081 3.12416 D35 3.13416 -0.00001 0.00000 -0.00062 -0.00062 3.13354 D36 -0.00592 0.00000 0.00000 -0.00026 -0.00026 -0.00617 D37 0.89485 -0.00002 0.00000 -0.01261 -0.01261 0.88224 D38 -3.09557 -0.00005 0.00000 -0.01633 -0.01633 -3.11190 D39 -1.24714 -0.00007 0.00000 -0.01519 -0.01519 -1.26234 D40 1.04563 -0.00009 0.00000 -0.01891 -0.01892 1.02671 D41 3.09336 -0.00006 0.00000 -0.01503 -0.01503 3.07833 D42 -0.89706 -0.00008 0.00000 -0.01876 -0.01876 -0.91581 D43 -0.97789 -0.00004 0.00000 -0.01492 -0.01491 -0.99280 D44 -3.14063 -0.00003 0.00000 -0.01407 -0.01407 3.12849 D45 1.17930 -0.00002 0.00000 -0.01481 -0.01480 1.16450 D46 0.04718 -0.00008 0.00000 0.01558 0.01558 0.06276 D47 -1.83253 -0.00007 0.00000 0.01526 0.01528 -1.81726 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.036404 0.001800 NO RMS Displacement 0.006366 0.001200 NO Predicted change in Energy=-4.572388D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.791002 -1.093894 -0.373115 2 6 0 -1.611309 -1.542230 0.119815 3 6 0 -0.586138 -0.622733 0.606637 4 6 0 -0.873968 0.806691 0.536706 5 6 0 -2.149646 1.224713 -0.033111 6 6 0 -3.069000 0.324306 -0.456606 7 1 0 1.316665 -0.544654 1.635337 8 1 0 -3.561934 -1.782132 -0.720128 9 1 0 -1.393359 -2.607300 0.187550 10 6 0 0.650506 -1.089892 0.974995 11 6 0 0.086171 1.733531 0.848023 12 1 0 -2.337116 2.297367 -0.094534 13 1 0 -4.027792 0.632692 -0.867276 14 1 0 -0.024885 2.783298 0.602762 15 1 0 0.948480 1.526947 1.471316 16 1 0 0.893020 -2.144700 0.946603 17 8 0 1.404909 1.182505 -0.664248 18 8 0 3.195541 -0.687151 -0.442974 19 16 0 1.907175 -0.176255 -0.786322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354865 0.000000 3 C 2.458319 1.460632 0.000000 4 C 2.848687 2.496978 1.459791 0.000000 5 C 2.429585 2.822971 2.503376 1.458351 0.000000 6 C 1.447600 2.437434 2.862163 2.457139 1.354730 7 H 4.605266 3.444560 2.164482 2.798571 4.234347 8 H 1.090149 2.137287 3.458305 3.937867 3.392295 9 H 2.134982 1.089250 2.183059 3.470881 3.912159 10 C 3.696132 2.460030 1.372302 2.472477 3.770215 11 C 4.214693 3.760629 2.462163 1.370335 2.456455 12 H 3.432823 3.913470 3.476284 2.182060 1.090644 13 H 2.180584 3.397650 3.948860 3.456595 2.138634 14 H 4.861724 4.632512 3.451966 2.152273 2.710743 15 H 4.924882 4.218877 2.779181 2.171078 3.457315 16 H 4.051896 2.705219 2.149388 3.464242 4.644416 17 O 4.782512 4.139626 2.972928 2.603229 3.610398 18 O 6.000751 4.914641 3.925166 4.444348 5.691593 19 S 4.804755 3.881585 2.890724 3.232853 4.357503 6 7 8 9 10 6 C 0.000000 7 H 4.936130 0.000000 8 H 2.179337 5.557004 0.000000 9 H 3.437590 3.700652 2.491485 0.000000 10 C 4.228967 1.084944 4.593178 2.664579 0.000000 11 C 3.693654 2.706309 5.303551 4.633363 2.882067 12 H 2.135350 4.941626 4.305097 5.002601 4.641477 13 H 1.087673 6.017678 2.463747 4.307023 5.314859 14 H 4.054077 3.733796 5.924854 5.577066 3.949217 15 H 4.615558 2.110449 6.008017 4.921815 2.680107 16 H 4.874689 1.792757 4.770331 2.453098 1.082700 17 O 4.560206 2.877318 5.784610 4.787325 2.901729 18 O 6.345684 2.805326 6.851223 5.014233 2.941094 19 S 5.012145 2.519693 5.700384 4.213304 2.348656 11 12 13 14 15 11 C 0.000000 12 H 2.660573 0.000000 13 H 4.591165 2.495327 0.000000 14 H 1.083742 2.463486 4.775917 0.000000 15 H 1.083857 3.720293 5.570636 1.811144 0.000000 16 H 3.962499 5.590144 5.934514 5.024534 3.709366 17 O 2.080784 3.945915 5.464225 2.492421 2.210792 18 O 4.146631 6.295955 7.355172 4.848579 3.689989 19 S 3.103936 4.960987 5.990391 3.797547 2.986122 16 17 18 19 16 H 0.000000 17 O 3.731912 0.000000 18 O 3.058918 2.598257 0.000000 19 S 2.811817 1.453755 1.427861 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 -2.719610 -1.138178 -0.451375 2 6 0 -1.567172 -1.555169 0.126263 3 6 0 -0.585020 -0.607398 0.646410 4 6 0 -0.885167 0.815166 0.515209 5 6 0 -2.128306 1.198231 -0.144074 6 6 0 -3.008974 0.272900 -0.595160 7 1 0 1.249816 -0.472218 1.786622 8 1 0 -3.459403 -1.847110 -0.823593 9 1 0 -1.341014 -2.614613 0.239828 10 6 0 0.632146 -1.046134 1.103827 11 6 0 0.042790 1.764130 0.856062 12 1 0 -2.324525 2.265866 -0.249712 13 1 0 -3.944324 0.555540 -1.072936 14 1 0 -0.065580 2.804459 0.572390 15 1 0 0.867541 1.588249 1.536942 16 1 0 0.888610 -2.097851 1.122677 17 8 0 1.458593 1.186530 -0.555157 18 8 0 3.254568 -0.650645 -0.167601 19 16 0 1.983717 -0.168168 -0.604570 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0102323 0.6908838 0.5921203 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 337.3071802280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000904 -0.000173 0.000014 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372511286088E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000575500 -0.000385804 0.000261599 2 6 -0.000664306 0.000075372 -0.000337154 3 6 0.000618175 0.000122831 0.000262971 4 6 0.000256493 -0.000202024 0.000109087 5 6 -0.000603103 -0.000324792 -0.000243588 6 6 0.000361707 0.000576434 0.000166648 7 1 -0.000057247 0.000061120 0.000040753 8 1 0.000007117 0.000001869 0.000000414 9 1 0.000005426 0.000011996 -0.000023905 10 6 -0.000602299 0.000003387 -0.000072507 11 6 -0.000025884 0.000026992 -0.000123240 12 1 -0.000000689 -0.000012545 0.000004075 13 1 0.000004212 -0.000000877 0.000015438 14 1 -0.000021255 0.000000744 0.000010447 15 1 0.000015402 0.000019396 -0.000005963 16 1 0.000040022 0.000041600 -0.000024316 17 8 0.000067934 -0.000047592 0.000113263 18 8 0.000035267 0.000012757 -0.000007880 19 16 -0.000012473 0.000019135 -0.000146141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664306 RMS 0.000235311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000617844 RMS 0.000111655 Search for a saddle point. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02612 0.00179 0.00628 0.00915 0.01159 Eigenvalues --- 0.01197 0.01425 0.01812 0.02027 0.02181 Eigenvalues --- 0.02534 0.02568 0.02833 0.03032 0.03735 Eigenvalues --- 0.04217 0.04873 0.05111 0.06419 0.07030 Eigenvalues --- 0.07406 0.09708 0.10316 0.10414 0.10951 Eigenvalues --- 0.11070 0.11156 0.12447 0.13678 0.15098 Eigenvalues --- 0.15536 0.15599 0.16565 0.25307 0.25589 Eigenvalues --- 0.26113 0.26234 0.26544 0.27067 0.27568 Eigenvalues --- 0.28039 0.28376 0.31801 0.40870 0.42045 Eigenvalues --- 0.47124 0.48832 0.51454 0.53301 0.57376 Eigenvalues --- 0.68575 Eigenvectors required to have negative eigenvalues: R18 R15 D20 D17 R19 1 0.74589 0.36963 -0.22492 -0.19173 -0.17161 A23 D30 D27 R9 D38 1 -0.14149 -0.13113 -0.12573 -0.10907 0.08904 RFO step: Lambda0=4.000187288D-07 Lambda=-8.70736830D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00546213 RMS(Int)= 0.00001155 Iteration 2 RMS(Cart)= 0.00001560 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56032 -0.00062 0.00000 -0.00250 -0.00249 2.55783 R2 2.73557 0.00021 0.00000 0.00180 0.00180 2.73737 R3 2.06008 -0.00001 0.00000 0.00005 0.00005 2.06013 R4 2.76019 0.00018 0.00000 0.00211 0.00211 2.76230 R5 2.05838 -0.00001 0.00000 0.00003 0.00003 2.05842 R6 2.75860 -0.00014 0.00000 -0.00126 -0.00127 2.75734 R7 2.59328 -0.00054 0.00000 -0.00239 -0.00239 2.59089 R8 2.75588 0.00020 0.00000 0.00171 0.00171 2.75760 R9 2.58956 -0.00002 0.00000 -0.00008 -0.00008 2.58948 R10 2.56007 -0.00059 0.00000 -0.00234 -0.00234 2.55773 R11 2.06102 -0.00001 0.00000 -0.00001 -0.00001 2.06101 R12 2.05540 -0.00001 0.00000 -0.00001 -0.00001 2.05539 R13 2.05025 0.00002 0.00000 0.00001 0.00001 2.05025 R14 2.04601 -0.00003 0.00000 -0.00033 -0.00033 2.04568 R15 4.43832 0.00011 0.00000 0.00487 0.00487 4.44318 R16 2.04798 0.00000 0.00000 0.00011 0.00011 2.04809 R17 2.04819 0.00001 0.00000 0.00006 0.00006 2.04825 R18 3.93211 -0.00003 0.00000 -0.00510 -0.00509 3.92702 R19 2.74720 -0.00005 0.00000 -0.00057 -0.00057 2.74663 R20 2.69827 0.00003 0.00000 -0.00005 -0.00005 2.69821 A1 2.10875 0.00005 0.00000 0.00012 0.00011 2.10887 A2 2.12075 -0.00003 0.00000 0.00073 0.00073 2.12149 A3 2.05368 -0.00002 0.00000 -0.00085 -0.00085 2.05283 A4 2.12242 0.00001 0.00000 0.00027 0.00027 2.12269 A5 2.11812 -0.00001 0.00000 0.00064 0.00065 2.11877 A6 2.04247 0.00000 0.00000 -0.00092 -0.00092 2.04156 A7 2.05112 -0.00006 0.00000 -0.00054 -0.00055 2.05058 A8 2.10325 -0.00001 0.00000 -0.00075 -0.00075 2.10250 A9 2.12219 0.00006 0.00000 0.00128 0.00128 2.12348 A10 2.06221 -0.00004 0.00000 0.00015 0.00015 2.06235 A11 2.10977 0.00004 0.00000 0.00062 0.00062 2.11039 A12 2.10341 0.00000 0.00000 -0.00079 -0.00078 2.10263 A13 2.12381 0.00000 0.00000 0.00013 0.00013 2.12393 A14 2.04236 0.00000 0.00000 -0.00081 -0.00081 2.04155 A15 2.11697 0.00000 0.00000 0.00067 0.00067 2.11764 A16 2.09762 0.00004 0.00000 -0.00008 -0.00008 2.09754 A17 2.05876 -0.00002 0.00000 -0.00074 -0.00074 2.05803 A18 2.12680 -0.00002 0.00000 0.00081 0.00082 2.12762 A19 2.14790 -0.00007 0.00000 -0.00055 -0.00055 2.14736 A20 2.12523 0.00005 0.00000 0.00096 0.00096 2.12619 A21 1.71979 0.00004 0.00000 -0.00067 -0.00068 1.71911 A22 1.94769 0.00002 0.00000 0.00035 0.00035 1.94804 A23 1.50316 0.00002 0.00000 -0.00088 -0.00088 1.50228 A24 1.81262 -0.00006 0.00000 -0.00064 -0.00063 1.81198 A25 2.13169 0.00002 0.00000 -0.00041 -0.00041 2.13128 A26 2.16418 -0.00002 0.00000 0.00023 0.00023 2.16441 A27 1.67080 -0.00002 0.00000 0.00124 0.00124 1.67203 A28 1.97828 -0.00001 0.00000 -0.00010 -0.00010 1.97818 A29 1.72843 0.00003 0.00000 -0.00027 -0.00027 1.72816 A30 1.43362 -0.00001 0.00000 0.00089 0.00089 1.43451 A31 2.12646 0.00002 0.00000 0.00100 0.00099 2.12745 A32 1.68681 -0.00006 0.00000 -0.00056 -0.00057 1.68624 A33 1.73480 0.00007 0.00000 0.00003 0.00003 1.73483 A34 2.24718 -0.00002 0.00000 -0.00064 -0.00064 2.24654 D1 0.01912 0.00001 0.00000 0.00154 0.00155 0.02067 D2 3.14049 0.00000 0.00000 0.00146 0.00146 -3.14124 D3 -3.12292 0.00001 0.00000 0.00112 0.00112 -3.12180 D4 -0.00156 0.00000 0.00000 0.00104 0.00104 -0.00052 D5 -0.00647 0.00001 0.00000 0.00306 0.00306 -0.00341 D6 3.13332 0.00001 0.00000 0.00312 0.00312 3.13643 D7 3.13556 0.00001 0.00000 0.00346 0.00346 3.13903 D8 -0.00784 0.00001 0.00000 0.00352 0.00352 -0.00432 D9 -0.00609 -0.00003 0.00000 -0.00685 -0.00685 -0.01295 D10 -3.02626 -0.00004 0.00000 -0.00686 -0.00686 -3.03312 D11 -3.12830 -0.00002 0.00000 -0.00678 -0.00678 -3.13508 D12 0.13472 -0.00003 0.00000 -0.00680 -0.00680 0.12793 D13 -0.01838 0.00004 0.00000 0.00763 0.00762 -0.01075 D14 -3.02681 0.00004 0.00000 0.00779 0.00779 -3.01903 D15 3.00038 0.00004 0.00000 0.00749 0.00748 3.00787 D16 -0.00805 0.00004 0.00000 0.00765 0.00765 -0.00040 D17 -2.77171 0.00002 0.00000 -0.00326 -0.00326 -2.77497 D18 -0.03367 0.00001 0.00000 -0.00079 -0.00079 -0.03446 D19 1.92451 -0.00002 0.00000 -0.00168 -0.00167 1.92283 D20 0.49634 0.00002 0.00000 -0.00314 -0.00314 0.49320 D21 -3.04881 0.00001 0.00000 -0.00067 -0.00067 -3.04948 D22 -1.09063 -0.00002 0.00000 -0.00155 -0.00155 -1.09218 D23 0.03144 -0.00002 0.00000 -0.00342 -0.00342 0.02802 D24 -3.12096 -0.00001 0.00000 -0.00396 -0.00396 -3.12491 D25 3.04038 -0.00002 0.00000 -0.00347 -0.00347 3.03690 D26 -0.11202 -0.00001 0.00000 -0.00400 -0.00401 -0.11603 D27 2.90519 0.00000 0.00000 -0.00350 -0.00351 2.90168 D28 -0.39015 0.00000 0.00000 -0.00581 -0.00581 -0.39597 D29 1.08238 -0.00002 0.00000 -0.00390 -0.00391 1.07848 D30 -0.10010 0.00001 0.00000 -0.00341 -0.00341 -0.10352 D31 2.88774 0.00001 0.00000 -0.00572 -0.00572 2.88202 D32 -1.92291 -0.00002 0.00000 -0.00381 -0.00382 -1.92672 D33 -0.01931 -0.00001 0.00000 -0.00201 -0.00201 -0.02132 D34 3.12416 0.00000 0.00000 -0.00207 -0.00207 3.12209 D35 3.13354 -0.00001 0.00000 -0.00144 -0.00144 3.13210 D36 -0.00617 -0.00001 0.00000 -0.00150 -0.00150 -0.00767 D37 0.88224 -0.00002 0.00000 -0.00556 -0.00556 0.87668 D38 -3.11190 -0.00004 0.00000 -0.00641 -0.00641 -3.11831 D39 -1.26234 0.00005 0.00000 -0.00488 -0.00488 -1.26722 D40 1.02671 0.00003 0.00000 -0.00573 -0.00573 1.02098 D41 3.07833 0.00003 0.00000 -0.00502 -0.00502 3.07331 D42 -0.91581 0.00000 0.00000 -0.00587 -0.00587 -0.92168 D43 -0.99280 0.00008 0.00000 -0.00428 -0.00428 -0.99709 D44 3.12849 0.00005 0.00000 -0.00412 -0.00412 3.12437 D45 1.16450 0.00006 0.00000 -0.00415 -0.00415 1.16036 D46 0.06276 0.00005 0.00000 0.00678 0.00678 0.06954 D47 -1.81726 0.00001 0.00000 0.00747 0.00748 -1.80978 Item Value Threshold Converged? Maximum Force 0.000618 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.020571 0.001800 NO RMS Displacement 0.005462 0.001200 NO Predicted change in Energy=-4.153020D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.790365 -1.093706 -0.374301 2 6 0 -1.610418 -1.541826 0.114573 3 6 0 -0.585663 -0.622465 0.605852 4 6 0 -0.873169 0.806330 0.535718 5 6 0 -2.151785 1.224681 -0.029578 6 6 0 -3.070957 0.325304 -0.451704 7 1 0 1.313571 -0.545381 1.638149 8 1 0 -3.561110 -1.781073 -0.723533 9 1 0 -1.389596 -2.606667 0.176664 10 6 0 0.648097 -1.090994 0.977420 11 6 0 0.088024 1.733755 0.841807 12 1 0 -2.339794 2.297436 -0.087364 13 1 0 -4.032236 0.632937 -0.857071 14 1 0 -0.023333 2.782648 0.592716 15 1 0 0.950424 1.529781 1.465885 16 1 0 0.890155 -2.145749 0.949830 17 8 0 1.403900 1.178471 -0.667688 18 8 0 3.199568 -0.683662 -0.432374 19 16 0 1.911005 -0.178711 -0.783570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353545 0.000000 3 C 2.458349 1.461747 0.000000 4 C 2.848493 2.496946 1.459121 0.000000 5 C 2.429308 2.822662 2.503689 1.459258 0.000000 6 C 1.448555 2.437216 2.862407 2.456961 1.353494 7 H 4.603575 3.444401 2.163022 2.797197 4.233571 8 H 1.090176 2.136553 3.458746 3.937688 3.391509 9 H 2.134190 1.089267 2.183476 3.470470 3.911866 10 C 3.694615 2.459399 1.371038 2.471678 3.770376 11 C 4.214092 3.760719 2.461971 1.370292 2.456666 12 H 3.432956 3.913145 3.476111 2.182342 1.090637 13 H 2.180964 3.396894 3.949056 3.456823 2.137991 14 H 4.859805 4.631257 3.451258 2.152046 2.710132 15 H 4.925695 4.221223 2.780536 2.171194 3.457339 16 H 4.050475 2.704670 2.148663 3.463462 4.644614 17 O 4.779197 4.134980 2.970461 2.602253 3.612785 18 O 6.004232 4.916458 3.925510 4.443475 5.695699 19 S 4.807036 3.881387 2.891499 3.234572 4.363975 6 7 8 9 10 6 C 0.000000 7 H 4.934537 0.000000 8 H 2.179671 5.555806 0.000000 9 H 3.437772 3.700263 2.491472 0.000000 10 C 4.228434 1.084948 4.592044 2.662830 0.000000 11 C 3.692704 2.707506 5.302874 4.633037 2.882929 12 H 2.134630 4.940251 4.304713 5.002281 4.641414 13 H 1.087666 6.015996 2.463176 4.306644 5.314397 14 H 4.051834 3.735776 5.922493 5.575346 3.950180 15 H 4.615128 2.113729 6.009096 4.924224 2.682995 16 H 4.874506 1.792830 4.769370 2.451019 1.082525 17 O 4.560580 2.880401 5.780427 4.779520 2.903118 18 O 6.351209 2.804135 6.855351 5.012913 2.943372 19 S 5.018377 2.521131 5.702211 4.208442 2.351231 11 12 13 14 15 11 C 0.000000 12 H 2.659962 0.000000 13 H 4.590700 2.495469 0.000000 14 H 1.083801 2.462506 4.774353 0.000000 15 H 1.083887 3.718523 5.570220 1.811160 0.000000 16 H 3.963033 5.590191 5.934300 5.025046 3.712070 17 O 2.078088 3.950204 5.466722 2.489779 2.209343 18 O 4.141153 6.300040 7.362933 4.842851 3.682576 19 S 3.102038 4.968431 5.998857 3.795455 2.983573 16 17 18 19 16 H 0.000000 17 O 3.732390 0.000000 18 O 3.062935 2.597563 0.000000 19 S 2.813547 1.453453 1.427833 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 -2.719559 -1.138307 -0.452214 2 6 0 -1.566037 -1.555187 0.120222 3 6 0 -0.584534 -0.607439 0.644749 4 6 0 -0.884964 0.814477 0.514639 5 6 0 -2.131948 1.197977 -0.139113 6 6 0 -3.012523 0.273717 -0.588866 7 1 0 1.247335 -0.473344 1.787090 8 1 0 -3.459056 -1.846435 -0.826623 9 1 0 -1.336193 -2.614522 0.227385 10 6 0 0.630081 -1.047371 1.104007 11 6 0 0.044257 1.763987 0.850318 12 1 0 -2.329403 2.265813 -0.240236 13 1 0 -3.951130 0.555723 -1.060574 14 1 0 -0.064767 2.803492 0.563669 15 1 0 0.869593 1.590552 1.531164 16 1 0 0.886446 -2.098936 1.122673 17 8 0 1.456249 1.183721 -0.559653 18 8 0 3.257274 -0.645067 -0.160686 19 16 0 1.986272 -0.168918 -0.604018 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0141504 0.6903078 0.5916281 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 337.3163808313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 -0.000003 -0.000163 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372424448454E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000602131 0.000382261 -0.000237044 2 6 0.000657852 -0.000100357 0.000300663 3 6 -0.000657917 -0.000181068 -0.000218477 4 6 -0.000271582 0.000296157 -0.000139415 5 6 0.000595828 0.000340205 0.000245936 6 6 -0.000370889 -0.000594198 -0.000155727 7 1 0.000018542 0.000017828 0.000083628 8 1 -0.000001588 0.000001737 -0.000009644 9 1 -0.000007016 -0.000012778 0.000021462 10 6 0.000477640 -0.000190840 0.000199439 11 6 -0.000055080 0.000098766 0.000087261 12 1 0.000001874 0.000010377 0.000001510 13 1 -0.000000893 -0.000001094 -0.000028300 14 1 -0.000029969 0.000004298 0.000059926 15 1 0.000032255 -0.000001820 -0.000067979 16 1 0.000079220 -0.000040370 -0.000020221 17 8 0.000082531 0.000179786 0.000017750 18 8 0.000020526 -0.000027177 -0.000027283 19 16 0.000030798 -0.000181714 -0.000113486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657917 RMS 0.000239857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000638497 RMS 0.000122470 Search for a saddle point. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02812 0.00075 0.00606 0.00940 0.01144 Eigenvalues --- 0.01200 0.01424 0.01807 0.02043 0.02163 Eigenvalues --- 0.02518 0.02559 0.02830 0.03032 0.03739 Eigenvalues --- 0.04241 0.04873 0.05116 0.06419 0.07032 Eigenvalues --- 0.07402 0.09861 0.10298 0.10409 0.10951 Eigenvalues --- 0.11073 0.11159 0.12449 0.13679 0.15099 Eigenvalues --- 0.15536 0.15592 0.16570 0.25306 0.25589 Eigenvalues --- 0.26167 0.26234 0.26675 0.27071 0.27611 Eigenvalues --- 0.28040 0.28784 0.32007 0.40906 0.42317 Eigenvalues --- 0.47126 0.48837 0.51570 0.53361 0.57376 Eigenvalues --- 0.68880 Eigenvectors required to have negative eigenvalues: R18 R15 D20 D17 R19 1 0.73782 0.35160 -0.21667 -0.18304 -0.17454 A23 D30 D38 D42 R9 1 -0.13388 -0.12064 0.11637 0.11082 -0.10927 RFO step: Lambda0=6.751762862D-08 Lambda=-8.53619467D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00817360 RMS(Int)= 0.00005321 Iteration 2 RMS(Cart)= 0.00006372 RMS(Int)= 0.00001261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55783 0.00063 0.00000 0.00036 0.00036 2.55819 R2 2.73737 -0.00020 0.00000 -0.00042 -0.00042 2.73695 R3 2.06013 0.00000 0.00000 0.00000 0.00000 2.06013 R4 2.76230 -0.00015 0.00000 -0.00080 -0.00080 2.76150 R5 2.05842 0.00001 0.00000 -0.00001 -0.00001 2.05841 R6 2.75734 0.00030 0.00000 -0.00045 -0.00045 2.75689 R7 2.59089 0.00064 0.00000 0.00116 0.00116 2.59205 R8 2.75760 -0.00018 0.00000 -0.00056 -0.00056 2.75703 R9 2.58948 0.00009 0.00000 0.00102 0.00103 2.59051 R10 2.55773 0.00062 0.00000 0.00036 0.00036 2.55809 R11 2.06101 0.00001 0.00000 0.00001 0.00001 2.06101 R12 2.05539 0.00001 0.00000 0.00003 0.00003 2.05542 R13 2.05025 0.00007 0.00000 0.00057 0.00057 2.05082 R14 2.04568 0.00006 0.00000 0.00042 0.00042 2.04609 R15 4.44318 0.00008 0.00000 -0.00847 -0.00847 4.43471 R16 2.04809 -0.00001 0.00000 -0.00015 -0.00015 2.04794 R17 2.04825 -0.00001 0.00000 0.00027 0.00027 2.04852 R18 3.92702 0.00012 0.00000 -0.00710 -0.00710 3.91992 R19 2.74663 0.00024 0.00000 0.00170 0.00169 2.74832 R20 2.69821 0.00002 0.00000 0.00001 0.00001 2.69822 A1 2.10887 -0.00004 0.00000 -0.00006 -0.00006 2.10881 A2 2.12149 0.00003 0.00000 -0.00015 -0.00015 2.12133 A3 2.05283 0.00002 0.00000 0.00021 0.00021 2.05305 A4 2.12269 -0.00001 0.00000 -0.00035 -0.00036 2.12233 A5 2.11877 0.00000 0.00000 0.00001 0.00001 2.11879 A6 2.04156 0.00001 0.00000 0.00034 0.00034 2.04190 A7 2.05058 0.00004 0.00000 0.00060 0.00059 2.05117 A8 2.10250 0.00001 0.00000 0.00105 0.00107 2.10357 A9 2.12348 -0.00005 0.00000 -0.00183 -0.00185 2.12163 A10 2.06235 0.00002 0.00000 -0.00015 -0.00015 2.06220 A11 2.11039 -0.00001 0.00000 -0.00011 -0.00012 2.11027 A12 2.10263 -0.00001 0.00000 0.00037 0.00038 2.10302 A13 2.12393 0.00000 0.00000 -0.00016 -0.00017 2.12377 A14 2.04155 -0.00001 0.00000 0.00030 0.00031 2.04186 A15 2.11764 0.00000 0.00000 -0.00014 -0.00013 2.11751 A16 2.09754 -0.00002 0.00000 0.00012 0.00012 2.09766 A17 2.05803 0.00000 0.00000 0.00013 0.00013 2.05815 A18 2.12762 0.00001 0.00000 -0.00025 -0.00025 2.12737 A19 2.14736 0.00001 0.00000 -0.00156 -0.00157 2.14579 A20 2.12619 0.00003 0.00000 0.00022 0.00023 2.12641 A21 1.71911 -0.00005 0.00000 -0.00013 -0.00016 1.71896 A22 1.94804 -0.00002 0.00000 -0.00069 -0.00070 1.94734 A23 1.50228 0.00005 0.00000 0.00375 0.00376 1.50604 A24 1.81198 -0.00002 0.00000 0.00185 0.00187 1.81385 A25 2.13128 -0.00001 0.00000 -0.00010 -0.00010 2.13118 A26 2.16441 0.00002 0.00000 -0.00037 -0.00037 2.16404 A27 1.67203 0.00001 0.00000 0.00204 0.00202 1.67405 A28 1.97818 -0.00001 0.00000 0.00014 0.00014 1.97832 A29 1.72816 0.00005 0.00000 0.00304 0.00306 1.73122 A30 1.43451 -0.00006 0.00000 -0.00302 -0.00302 1.43149 A31 2.12745 0.00006 0.00000 0.00154 0.00146 2.12891 A32 1.68624 0.00001 0.00000 -0.00049 -0.00055 1.68568 A33 1.73483 -0.00003 0.00000 0.00125 0.00127 1.73610 A34 2.24654 0.00000 0.00000 0.00146 0.00148 2.24802 D1 0.02067 0.00000 0.00000 -0.00143 -0.00142 0.01925 D2 -3.14124 0.00000 0.00000 -0.00139 -0.00139 3.14056 D3 -3.12180 -0.00001 0.00000 -0.00108 -0.00108 -3.12288 D4 -0.00052 -0.00001 0.00000 -0.00105 -0.00104 -0.00156 D5 -0.00341 -0.00001 0.00000 -0.00318 -0.00318 -0.00659 D6 3.13643 -0.00001 0.00000 -0.00328 -0.00328 3.13316 D7 3.13903 0.00000 0.00000 -0.00351 -0.00351 3.13552 D8 -0.00432 -0.00001 0.00000 -0.00361 -0.00361 -0.00793 D9 -0.01295 0.00001 0.00000 0.00644 0.00644 -0.00650 D10 -3.03312 0.00002 0.00000 0.00822 0.00823 -3.02489 D11 -3.13508 0.00001 0.00000 0.00642 0.00642 -3.12867 D12 0.12793 0.00002 0.00000 0.00819 0.00820 0.13613 D13 -0.01075 -0.00001 0.00000 -0.00695 -0.00695 -0.01770 D14 -3.01903 -0.00001 0.00000 -0.00791 -0.00791 -3.02693 D15 3.00787 -0.00002 0.00000 -0.00853 -0.00854 2.99933 D16 -0.00040 -0.00002 0.00000 -0.00949 -0.00950 -0.00990 D17 -2.77497 0.00002 0.00000 0.00508 0.00507 -2.76990 D18 -0.03446 0.00004 0.00000 -0.00142 -0.00142 -0.03588 D19 1.92283 -0.00001 0.00000 0.00089 0.00090 1.92373 D20 0.49320 0.00002 0.00000 0.00675 0.00675 0.49994 D21 -3.04948 0.00004 0.00000 0.00025 0.00026 -3.04922 D22 -1.09218 0.00000 0.00000 0.00256 0.00258 -1.08961 D23 0.02802 0.00000 0.00000 0.00272 0.00272 0.03074 D24 -3.12491 0.00001 0.00000 0.00343 0.00344 -3.12148 D25 3.03690 0.00000 0.00000 0.00364 0.00364 3.04054 D26 -0.11603 0.00001 0.00000 0.00436 0.00435 -0.11167 D27 2.90168 0.00004 0.00000 0.00752 0.00751 2.90919 D28 -0.39597 0.00004 0.00000 0.00478 0.00478 -0.39118 D29 1.07848 -0.00002 0.00000 0.00249 0.00247 1.08095 D30 -0.10352 0.00004 0.00000 0.00658 0.00657 -0.09695 D31 2.88202 0.00004 0.00000 0.00384 0.00384 2.88586 D32 -1.92672 -0.00002 0.00000 0.00154 0.00153 -1.92519 D33 -0.02132 0.00001 0.00000 0.00243 0.00243 -0.01890 D34 3.12209 0.00002 0.00000 0.00253 0.00253 3.12462 D35 3.13210 0.00000 0.00000 0.00168 0.00168 3.13377 D36 -0.00767 0.00001 0.00000 0.00178 0.00178 -0.00589 D37 0.87668 0.00003 0.00000 0.01484 0.01483 0.89151 D38 -3.11831 0.00003 0.00000 0.01660 0.01660 -3.10171 D39 -1.26722 0.00002 0.00000 0.01592 0.01592 -1.25130 D40 1.02098 0.00001 0.00000 0.01768 0.01768 1.03866 D41 3.07331 0.00004 0.00000 0.01570 0.01570 3.08900 D42 -0.92168 0.00003 0.00000 0.01746 0.01746 -0.90422 D43 -0.99709 -0.00002 0.00000 0.01781 0.01782 -0.97926 D44 3.12437 -0.00002 0.00000 0.01669 0.01669 3.14105 D45 1.16036 0.00000 0.00000 0.01715 0.01715 1.17751 D46 0.06954 -0.00009 0.00000 -0.01972 -0.01974 0.04980 D47 -1.80978 -0.00006 0.00000 -0.02151 -0.02150 -1.83129 Item Value Threshold Converged? Maximum Force 0.000638 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.041406 0.001800 NO RMS Displacement 0.008186 0.001200 NO Predicted change in Energy=-4.250577D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.789740 -1.094756 -0.373148 2 6 0 -1.611319 -1.542611 0.120160 3 6 0 -0.585905 -0.622459 0.607311 4 6 0 -0.873233 0.806078 0.536160 5 6 0 -2.149294 1.224052 -0.034389 6 6 0 -3.067723 0.324139 -0.457598 7 1 0 1.314529 -0.542048 1.636940 8 1 0 -3.560964 -1.782600 -0.720372 9 1 0 -1.392870 -2.607535 0.188789 10 6 0 0.650617 -1.088611 0.974933 11 6 0 0.086704 1.733809 0.847656 12 1 0 -2.336251 2.296778 -0.096077 13 1 0 -4.026409 0.631746 -0.869121 14 1 0 -0.026550 2.783795 0.604428 15 1 0 0.948121 1.528083 1.472759 16 1 0 0.894465 -2.143206 0.948394 17 8 0 1.408456 1.186427 -0.654407 18 8 0 3.190545 -0.695181 -0.454285 19 16 0 1.903139 -0.174791 -0.786701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353737 0.000000 3 C 2.457896 1.461324 0.000000 4 C 2.848335 2.496831 1.458882 0.000000 5 C 2.429362 2.822716 2.503112 1.458959 0.000000 6 C 1.448333 2.437144 2.861730 2.456748 1.353685 7 H 4.603364 3.444174 2.162926 2.795614 4.232082 8 H 1.090175 2.136634 3.458272 3.937515 3.391658 9 H 2.134367 1.089263 2.183318 3.470367 3.911911 10 C 3.695053 2.460306 1.371652 2.470725 3.769169 11 C 4.214863 3.761311 2.462147 1.370837 2.457141 12 H 3.432917 3.913207 3.475689 2.182277 1.090642 13 H 2.180859 3.396934 3.948411 3.456548 2.138028 14 H 4.861484 4.632903 3.451877 2.152416 2.710521 15 H 4.925268 4.220121 2.779760 2.171598 3.458021 16 H 4.052048 2.706592 2.149535 3.463086 4.644217 17 O 4.786204 4.143264 2.973462 2.601580 3.611567 18 O 5.994168 4.909788 3.923499 4.443990 5.689784 19 S 4.800050 3.878756 2.887736 3.228050 4.352580 6 7 8 9 10 6 C 0.000000 7 H 4.933710 0.000000 8 H 2.179607 5.555746 0.000000 9 H 3.437683 3.700457 2.491531 0.000000 10 C 4.227772 1.085248 4.592721 2.664768 0.000000 11 C 3.693409 2.703710 5.303709 4.633629 2.881015 12 H 2.134726 4.938671 4.304764 5.002340 4.639967 13 H 1.087682 6.015292 2.463297 4.306698 5.313636 14 H 4.052966 3.731729 5.924452 5.577278 3.948589 15 H 4.615492 2.108708 6.008518 4.922617 2.680191 16 H 4.874786 1.792834 4.771338 2.454486 1.082745 17 O 4.562724 2.871710 5.789180 4.790882 2.899114 18 O 6.340736 2.813558 6.843694 5.007827 2.940865 19 S 5.006667 2.520987 5.696128 4.211117 2.346750 11 12 13 14 15 11 C 0.000000 12 H 2.660503 0.000000 13 H 4.591249 2.495308 0.000000 14 H 1.083723 2.462236 4.775094 0.000000 15 H 1.084028 3.720113 5.570796 1.811297 0.000000 16 H 3.961549 5.589445 5.934536 5.024133 3.708934 17 O 2.074331 3.945559 5.467314 2.489075 2.203060 18 O 4.150767 6.294887 7.349642 4.855290 3.699306 19 S 3.100535 4.955607 5.984717 3.796337 2.986134 16 17 18 19 16 H 0.000000 17 O 3.730899 0.000000 18 O 3.055530 2.599296 0.000000 19 S 2.811163 1.454348 1.427837 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 -2.717532 -1.139899 -0.450078 2 6 0 -1.566613 -1.555282 0.129098 3 6 0 -0.584542 -0.605827 0.648274 4 6 0 -0.884149 0.815556 0.513205 5 6 0 -2.127367 1.197256 -0.148063 6 6 0 -3.006871 0.271558 -0.597527 7 1 0 1.247339 -0.466115 1.789738 8 1 0 -3.457394 -1.849178 -0.821572 9 1 0 -1.339984 -2.614320 0.245600 10 6 0 0.632369 -1.042660 1.106239 11 6 0 0.043365 1.766100 0.852876 12 1 0 -2.323091 2.264753 -0.255956 13 1 0 -3.941866 0.552458 -1.077038 14 1 0 -0.067281 2.806157 0.569157 15 1 0 0.866822 1.592417 1.536155 16 1 0 0.890117 -2.094032 1.129031 17 8 0 1.462155 1.190054 -0.546429 18 8 0 3.251026 -0.659017 -0.176001 19 16 0 1.980496 -0.167578 -0.603739 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0083733 0.6919255 0.5926344 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 337.3615968830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000487 -0.000015 0.000272 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372379488465E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000564968 0.000365160 -0.000216385 2 6 0.000623166 -0.000105246 0.000270294 3 6 -0.000417933 -0.000009400 -0.000326745 4 6 -0.000287407 0.000283827 0.000049850 5 6 0.000562180 0.000329248 0.000267807 6 6 -0.000362323 -0.000544457 -0.000173162 7 1 0.000048627 -0.000026526 -0.000050706 8 1 -0.000009176 0.000001715 -0.000008899 9 1 0.000021842 -0.000006735 -0.000019919 10 6 0.000374335 -0.000254950 0.000290471 11 6 0.000056546 -0.000103302 -0.000019597 12 1 0.000003942 0.000011140 0.000002238 13 1 -0.000015684 -0.000007039 0.000016762 14 1 0.000064520 -0.000005941 -0.000128726 15 1 -0.000076771 0.000046446 0.000125933 16 1 0.000018780 0.000053112 -0.000080983 17 8 -0.000082595 -0.000062028 -0.000062620 18 8 0.000021895 0.000035995 0.000037527 19 16 0.000021024 -0.000001021 0.000026861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623166 RMS 0.000219944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000604719 RMS 0.000108593 Search for a saddle point. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02321 0.00134 0.00459 0.00872 0.01180 Eigenvalues --- 0.01252 0.01325 0.01844 0.02046 0.02184 Eigenvalues --- 0.02519 0.02565 0.02831 0.03033 0.03739 Eigenvalues --- 0.04256 0.04907 0.05119 0.06418 0.07035 Eigenvalues --- 0.07396 0.09929 0.10357 0.10469 0.10952 Eigenvalues --- 0.11074 0.11161 0.12413 0.13682 0.15098 Eigenvalues --- 0.15539 0.15599 0.16572 0.25306 0.25590 Eigenvalues --- 0.26186 0.26235 0.26720 0.27097 0.27636 Eigenvalues --- 0.28040 0.29075 0.32141 0.40934 0.42609 Eigenvalues --- 0.47134 0.48856 0.51661 0.53418 0.57376 Eigenvalues --- 0.69084 Eigenvectors required to have negative eigenvalues: R18 R15 D20 D17 D28 1 0.73236 0.40448 -0.22760 -0.18869 0.15425 R19 A23 D31 R9 D38 1 -0.14418 -0.14002 0.11815 -0.10172 0.10110 RFO step: Lambda0=4.313098383D-07 Lambda=-9.76933842D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00551775 RMS(Int)= 0.00001377 Iteration 2 RMS(Cart)= 0.00001736 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55819 0.00060 0.00000 0.00158 0.00158 2.55977 R2 2.73695 -0.00019 0.00000 -0.00107 -0.00107 2.73588 R3 2.06013 0.00001 0.00000 -0.00003 -0.00003 2.06010 R4 2.76150 -0.00013 0.00000 -0.00085 -0.00086 2.76065 R5 2.05841 0.00001 0.00000 -0.00002 -0.00002 2.05839 R6 2.75689 0.00019 0.00000 0.00116 0.00116 2.75805 R7 2.59205 0.00049 0.00000 0.00086 0.00086 2.59291 R8 2.75703 -0.00018 0.00000 -0.00085 -0.00085 2.75618 R9 2.59051 -0.00003 0.00000 -0.00062 -0.00062 2.58989 R10 2.55809 0.00058 0.00000 0.00148 0.00148 2.55958 R11 2.06101 0.00001 0.00000 -0.00001 -0.00001 2.06101 R12 2.05542 0.00001 0.00000 -0.00003 -0.00003 2.05539 R13 2.05082 -0.00001 0.00000 -0.00039 -0.00039 2.05043 R14 2.04609 -0.00005 0.00000 -0.00029 -0.00029 2.04580 R15 4.43471 -0.00004 0.00000 0.00387 0.00387 4.43859 R16 2.04794 0.00002 0.00000 0.00017 0.00017 2.04811 R17 2.04852 0.00000 0.00000 -0.00021 -0.00021 2.04830 R18 3.91992 0.00002 0.00000 0.00647 0.00647 3.92639 R19 2.74832 -0.00002 0.00000 -0.00070 -0.00070 2.74761 R20 2.69822 0.00002 0.00000 0.00004 0.00004 2.69826 A1 2.10881 -0.00004 0.00000 -0.00005 -0.00005 2.10876 A2 2.12133 0.00003 0.00000 -0.00039 -0.00039 2.12095 A3 2.05305 0.00001 0.00000 0.00043 0.00043 2.05348 A4 2.12233 -0.00001 0.00000 0.00015 0.00015 2.12248 A5 2.11879 0.00001 0.00000 -0.00049 -0.00049 2.11829 A6 2.04190 -0.00001 0.00000 0.00034 0.00035 2.04225 A7 2.05117 0.00003 0.00000 -0.00015 -0.00015 2.05102 A8 2.10357 -0.00002 0.00000 -0.00069 -0.00068 2.10289 A9 2.12163 -0.00001 0.00000 0.00095 0.00094 2.12257 A10 2.06220 0.00005 0.00000 0.00008 0.00008 2.06228 A11 2.11027 -0.00004 0.00000 0.00005 0.00004 2.11032 A12 2.10302 -0.00001 0.00000 -0.00019 -0.00018 2.10284 A13 2.12377 0.00000 0.00000 0.00012 0.00011 2.12388 A14 2.04186 -0.00001 0.00000 0.00032 0.00032 2.04218 A15 2.11751 0.00000 0.00000 -0.00044 -0.00044 2.11707 A16 2.09766 -0.00004 0.00000 -0.00013 -0.00013 2.09753 A17 2.05815 0.00001 0.00000 0.00045 0.00045 2.05860 A18 2.12737 0.00003 0.00000 -0.00032 -0.00032 2.12705 A19 2.14579 0.00001 0.00000 0.00071 0.00071 2.14650 A20 2.12641 0.00004 0.00000 -0.00031 -0.00031 2.12610 A21 1.71896 -0.00006 0.00000 -0.00017 -0.00017 1.71878 A22 1.94734 -0.00001 0.00000 0.00080 0.00080 1.94814 A23 1.50604 -0.00001 0.00000 -0.00073 -0.00073 1.50531 A24 1.81385 -0.00003 0.00000 -0.00221 -0.00220 1.81165 A25 2.13118 -0.00004 0.00000 -0.00028 -0.00027 2.13091 A26 2.16404 0.00005 0.00000 0.00068 0.00068 2.16471 A27 1.67405 0.00002 0.00000 -0.00016 -0.00017 1.67388 A28 1.97832 -0.00001 0.00000 -0.00013 -0.00013 1.97819 A29 1.73122 -0.00006 0.00000 -0.00210 -0.00209 1.72913 A30 1.43149 0.00005 0.00000 0.00045 0.00045 1.43193 A31 2.12891 0.00008 0.00000 -0.00020 -0.00021 2.12870 A32 1.68568 0.00001 0.00000 0.00008 0.00007 1.68575 A33 1.73610 -0.00002 0.00000 -0.00030 -0.00029 1.73580 A34 2.24802 -0.00001 0.00000 -0.00075 -0.00074 2.24728 D1 0.01925 0.00001 0.00000 0.00125 0.00125 0.02050 D2 3.14056 0.00002 0.00000 0.00145 0.00145 -3.14118 D3 -3.12288 0.00001 0.00000 0.00062 0.00062 -3.12226 D4 -0.00156 0.00001 0.00000 0.00081 0.00081 -0.00075 D5 -0.00659 0.00000 0.00000 0.00283 0.00283 -0.00375 D6 3.13316 0.00000 0.00000 0.00287 0.00287 3.13603 D7 3.13552 0.00001 0.00000 0.00345 0.00345 3.13896 D8 -0.00793 0.00001 0.00000 0.00349 0.00349 -0.00444 D9 -0.00650 -0.00001 0.00000 -0.00560 -0.00560 -0.01211 D10 -3.02489 -0.00001 0.00000 -0.00664 -0.00664 -3.03153 D11 -3.12867 -0.00001 0.00000 -0.00578 -0.00578 -3.13445 D12 0.13613 -0.00001 0.00000 -0.00682 -0.00682 0.12931 D13 -0.01770 -0.00001 0.00000 0.00594 0.00594 -0.01176 D14 -3.02693 0.00003 0.00000 0.00646 0.00646 -3.02047 D15 2.99933 -0.00002 0.00000 0.00687 0.00687 3.00620 D16 -0.00990 0.00002 0.00000 0.00738 0.00739 -0.00251 D17 -2.76990 -0.00005 0.00000 -0.00337 -0.00337 -2.77327 D18 -0.03588 0.00006 0.00000 0.00051 0.00052 -0.03536 D19 1.92373 0.00000 0.00000 -0.00249 -0.00249 1.92124 D20 0.49994 -0.00004 0.00000 -0.00436 -0.00436 0.49558 D21 -3.04922 0.00006 0.00000 -0.00048 -0.00048 -3.04970 D22 -1.08961 0.00000 0.00000 -0.00349 -0.00349 -1.09309 D23 0.03074 0.00003 0.00000 -0.00217 -0.00217 0.02856 D24 -3.12148 0.00001 0.00000 -0.00308 -0.00308 -3.12455 D25 3.04054 -0.00001 0.00000 -0.00267 -0.00267 3.03787 D26 -0.11167 -0.00003 0.00000 -0.00357 -0.00357 -0.11525 D27 2.90919 -0.00012 0.00000 -0.00673 -0.00673 2.90246 D28 -0.39118 -0.00013 0.00000 -0.00446 -0.00446 -0.39564 D29 1.08095 -0.00005 0.00000 -0.00400 -0.00401 1.07694 D30 -0.09695 -0.00009 0.00000 -0.00622 -0.00622 -0.10317 D31 2.88586 -0.00009 0.00000 -0.00395 -0.00395 2.88191 D32 -1.92519 -0.00002 0.00000 -0.00350 -0.00350 -1.92869 D33 -0.01890 -0.00002 0.00000 -0.00229 -0.00229 -0.02118 D34 3.12462 -0.00002 0.00000 -0.00233 -0.00233 3.12229 D35 3.13377 -0.00001 0.00000 -0.00135 -0.00135 3.13242 D36 -0.00589 -0.00001 0.00000 -0.00139 -0.00139 -0.00728 D37 0.89151 -0.00004 0.00000 -0.00595 -0.00595 0.88556 D38 -3.10171 -0.00005 0.00000 -0.00680 -0.00680 -3.10852 D39 -1.25130 -0.00004 0.00000 -0.00657 -0.00657 -1.25787 D40 1.03866 -0.00005 0.00000 -0.00742 -0.00742 1.03124 D41 3.08900 -0.00003 0.00000 -0.00716 -0.00716 3.08184 D42 -0.90422 -0.00004 0.00000 -0.00801 -0.00801 -0.91224 D43 -0.97926 -0.00008 0.00000 -0.00666 -0.00666 -0.98592 D44 3.14105 -0.00003 0.00000 -0.00584 -0.00584 3.13521 D45 1.17751 -0.00004 0.00000 -0.00594 -0.00594 1.17157 D46 0.04980 -0.00002 0.00000 0.00784 0.00784 0.05764 D47 -1.83129 0.00000 0.00000 0.00845 0.00845 -1.82283 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.021713 0.001800 NO RMS Displacement 0.005515 0.001200 NO Predicted change in Energy=-4.675516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.790148 -1.093798 -0.374713 2 6 0 -1.609490 -1.541675 0.115514 3 6 0 -0.585926 -0.622069 0.606214 4 6 0 -0.873827 0.807020 0.535874 5 6 0 -2.151378 1.224740 -0.030362 6 6 0 -3.070710 0.324357 -0.453125 7 1 0 1.313393 -0.543052 1.639359 8 1 0 -3.560078 -1.782004 -0.724039 9 1 0 -1.388923 -2.606518 0.178190 10 6 0 0.649533 -1.089460 0.977516 11 6 0 0.086883 1.734749 0.843523 12 1 0 -2.340164 2.297320 -0.088894 13 1 0 -4.031479 0.632232 -0.859508 14 1 0 -0.025033 2.783710 0.594924 15 1 0 0.948725 1.531083 1.468519 16 1 0 0.892556 -2.144077 0.950483 17 8 0 1.408623 1.180749 -0.660857 18 8 0 3.195702 -0.693039 -0.442795 19 16 0 1.908060 -0.179157 -0.784391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354573 0.000000 3 C 2.458320 1.460871 0.000000 4 C 2.848607 2.496852 1.459497 0.000000 5 C 2.429449 2.822761 2.503313 1.458509 0.000000 6 C 1.447766 2.437332 2.862179 2.457107 1.354470 7 H 4.604221 3.444213 2.163573 2.797196 4.232931 8 H 1.090160 2.137147 3.458410 3.937812 3.392069 9 H 2.134819 1.089251 2.183127 3.470663 3.911953 10 C 3.695936 2.459823 1.372107 2.472309 3.770470 11 C 4.214509 3.760670 2.462434 1.370509 2.456338 12 H 3.432762 3.913253 3.476113 2.182080 1.090639 13 H 2.180622 3.397436 3.948854 3.456647 2.138534 14 H 4.860157 4.631339 3.451676 2.152033 2.709744 15 H 4.926122 4.221011 2.781149 2.171588 3.457041 16 H 4.052349 2.705605 2.149636 3.464243 4.645053 17 O 4.783839 4.138037 2.972179 2.604115 3.615669 18 O 5.999636 4.911391 3.925069 4.446239 5.695546 19 S 4.803911 3.878072 2.889623 3.233348 4.361023 6 7 8 9 10 6 C 0.000000 7 H 4.934698 0.000000 8 H 2.179365 5.556201 0.000000 9 H 3.437585 3.700732 2.491536 0.000000 10 C 4.229163 1.085039 4.593009 2.663773 0.000000 11 C 3.693358 2.706670 5.303313 4.633279 2.882827 12 H 2.135168 4.939945 4.304937 5.002381 4.641745 13 H 1.087664 6.016086 2.463556 4.306904 5.315144 14 H 4.052527 3.734914 5.923002 5.575700 3.950047 15 H 4.615708 2.112867 6.009423 4.924357 2.682881 16 H 4.875526 1.793024 4.770856 2.452638 1.082592 17 O 4.565192 2.876031 5.785316 4.782641 2.900747 18 O 6.348473 2.810863 6.848759 5.006577 2.942347 19 S 5.015118 2.522026 5.698534 4.205798 2.348799 11 12 13 14 15 11 C 0.000000 12 H 2.660159 0.000000 13 H 4.590944 2.495378 0.000000 14 H 1.083811 2.462522 4.774499 0.000000 15 H 1.083915 3.718797 5.570465 1.811201 0.000000 16 H 3.963059 5.590777 5.935493 5.025085 3.711916 17 O 2.077756 3.953135 5.471292 2.490349 2.206464 18 O 4.148918 6.301849 7.359493 4.851575 3.694421 19 S 3.103196 4.966293 5.995175 3.797096 2.986779 16 17 18 19 16 H 0.000000 17 O 3.730577 0.000000 18 O 3.057975 2.598516 0.000000 19 S 2.811039 1.453975 1.427860 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 -2.717845 -1.141086 -0.451020 2 6 0 -1.563670 -1.555451 0.124348 3 6 0 -0.584343 -0.605524 0.646559 4 6 0 -0.886212 0.816135 0.512808 5 6 0 -2.132030 1.196512 -0.143317 6 6 0 -3.011750 0.269504 -0.592026 7 1 0 1.246834 -0.465413 1.790327 8 1 0 -3.455759 -1.851481 -0.824210 9 1 0 -1.333337 -2.614344 0.234617 10 6 0 0.632077 -1.042291 1.107250 11 6 0 0.041504 1.767489 0.848314 12 1 0 -2.331001 2.263749 -0.247766 13 1 0 -3.949766 0.549909 -1.065853 14 1 0 -0.068780 2.806325 0.559689 15 1 0 0.866006 1.596588 1.530854 16 1 0 0.890189 -2.093438 1.129060 17 8 0 1.460206 1.186652 -0.554179 18 8 0 3.255106 -0.652116 -0.167462 19 16 0 1.984171 -0.168745 -0.603193 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113218 0.6907729 0.5917934 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 337.3028871574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000368 0.000044 -0.000420 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372705646151E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291576 -0.000192829 0.000104607 2 6 -0.000344765 0.000039893 -0.000129083 3 6 0.000278086 0.000059677 0.000076575 4 6 0.000075586 -0.000153266 0.000008277 5 6 -0.000297224 -0.000168878 -0.000141792 6 6 0.000175922 0.000281207 0.000103275 7 1 -0.000001152 -0.000003044 0.000005661 8 1 0.000005157 -0.000001721 0.000007489 9 1 -0.000016524 0.000002677 0.000018822 10 6 -0.000241746 0.000104904 -0.000062906 11 6 0.000075158 0.000030838 0.000030321 12 1 -0.000001518 -0.000005861 -0.000007269 13 1 0.000012040 0.000005236 -0.000014332 14 1 0.000007584 0.000004836 0.000021818 15 1 0.000000321 -0.000023243 -0.000013826 16 1 0.000026641 0.000015440 -0.000029138 17 8 -0.000028601 -0.000025341 -0.000012828 18 8 -0.000008303 0.000013505 0.000004889 19 16 -0.000008238 0.000015969 0.000029440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344765 RMS 0.000113344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310787 RMS 0.000055292 Search for a saddle point. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02387 0.00173 0.00547 0.00917 0.01189 Eigenvalues --- 0.01288 0.01319 0.01842 0.02051 0.02164 Eigenvalues --- 0.02505 0.02557 0.02829 0.03033 0.03742 Eigenvalues --- 0.04254 0.04907 0.05125 0.06417 0.07034 Eigenvalues --- 0.07377 0.10014 0.10373 0.10466 0.10952 Eigenvalues --- 0.11076 0.11165 0.12436 0.13683 0.15099 Eigenvalues --- 0.15539 0.15594 0.16576 0.25306 0.25590 Eigenvalues --- 0.26202 0.26236 0.26779 0.27103 0.27653 Eigenvalues --- 0.28040 0.29599 0.32451 0.41012 0.42832 Eigenvalues --- 0.47138 0.48866 0.51786 0.53499 0.57376 Eigenvalues --- 0.69426 Eigenvectors required to have negative eigenvalues: R18 R15 D20 D17 D28 1 0.73676 0.40432 -0.22323 -0.18417 0.15248 R19 A23 D31 R9 D38 1 -0.14675 -0.13833 0.11534 -0.10336 0.09838 RFO step: Lambda0=6.719924242D-09 Lambda=-1.43927590D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00134397 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55977 -0.00031 0.00000 -0.00068 -0.00068 2.55909 R2 2.73588 0.00010 0.00000 0.00050 0.00050 2.73639 R3 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76065 0.00009 0.00000 0.00051 0.00051 2.76115 R5 2.05839 0.00000 0.00000 0.00001 0.00001 2.05840 R6 2.75805 -0.00011 0.00000 -0.00026 -0.00026 2.75779 R7 2.59291 -0.00024 0.00000 -0.00055 -0.00055 2.59236 R8 2.75618 0.00010 0.00000 0.00044 0.00044 2.75662 R9 2.58989 0.00006 0.00000 0.00008 0.00008 2.58996 R10 2.55958 -0.00029 0.00000 -0.00064 -0.00064 2.55893 R11 2.06101 -0.00001 0.00000 0.00000 0.00000 2.06101 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.05043 0.00000 0.00000 0.00002 0.00002 2.05044 R14 2.04580 -0.00001 0.00000 0.00003 0.00003 2.04583 R15 4.43859 -0.00002 0.00000 0.00053 0.00053 4.43912 R16 2.04811 0.00000 0.00000 -0.00007 -0.00007 2.04803 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04831 R18 3.92639 -0.00004 0.00000 -0.00021 -0.00021 3.92618 R19 2.74761 -0.00005 0.00000 -0.00003 -0.00003 2.74758 R20 2.69826 -0.00001 0.00000 0.00000 0.00000 2.69827 A1 2.10876 0.00002 0.00000 0.00003 0.00003 2.10879 A2 2.12095 -0.00002 0.00000 0.00016 0.00016 2.12111 A3 2.05348 0.00000 0.00000 -0.00019 -0.00019 2.05329 A4 2.12248 0.00000 0.00000 0.00001 0.00001 2.12249 A5 2.11829 -0.00001 0.00000 0.00017 0.00017 2.11846 A6 2.04225 0.00000 0.00000 -0.00018 -0.00018 2.04206 A7 2.05102 -0.00002 0.00000 -0.00006 -0.00006 2.05096 A8 2.10289 0.00002 0.00000 0.00010 0.00010 2.10299 A9 2.12257 0.00001 0.00000 0.00001 0.00001 2.12258 A10 2.06228 -0.00002 0.00000 -0.00001 -0.00001 2.06226 A11 2.11032 -0.00001 0.00000 -0.00014 -0.00014 2.11017 A12 2.10284 0.00003 0.00000 0.00016 0.00016 2.10299 A13 2.12388 0.00000 0.00000 -0.00002 -0.00002 2.12386 A14 2.04218 0.00001 0.00000 -0.00017 -0.00017 2.04200 A15 2.11707 0.00000 0.00000 0.00020 0.00020 2.11727 A16 2.09753 0.00002 0.00000 0.00006 0.00006 2.09759 A17 2.05860 0.00000 0.00000 -0.00019 -0.00019 2.05841 A18 2.12705 -0.00002 0.00000 0.00014 0.00014 2.12718 A19 2.14650 0.00001 0.00000 0.00025 0.00025 2.14675 A20 2.12610 0.00000 0.00000 0.00010 0.00010 2.12620 A21 1.71878 0.00003 0.00000 0.00017 0.00017 1.71895 A22 1.94814 0.00000 0.00000 -0.00013 -0.00013 1.94801 A23 1.50531 -0.00001 0.00000 -0.00062 -0.00062 1.50469 A24 1.81165 -0.00004 0.00000 -0.00018 -0.00018 1.81148 A25 2.13091 0.00002 0.00000 0.00033 0.00033 2.13124 A26 2.16471 -0.00002 0.00000 -0.00034 -0.00034 2.16438 A27 1.67388 -0.00001 0.00000 -0.00092 -0.00093 1.67296 A28 1.97819 0.00000 0.00000 0.00001 0.00001 1.97821 A29 1.72913 -0.00001 0.00000 0.00032 0.00032 1.72945 A30 1.43193 0.00001 0.00000 0.00059 0.00059 1.43252 A31 2.12870 -0.00003 0.00000 -0.00060 -0.00060 2.12810 A32 1.68575 0.00000 0.00000 0.00021 0.00021 1.68596 A33 1.73580 0.00002 0.00000 -0.00022 -0.00022 1.73558 A34 2.24728 -0.00002 0.00000 -0.00031 -0.00031 2.24697 D1 0.02050 -0.00001 0.00000 -0.00043 -0.00043 0.02007 D2 -3.14118 -0.00001 0.00000 -0.00060 -0.00060 3.14140 D3 -3.12226 0.00000 0.00000 -0.00023 -0.00023 -3.12249 D4 -0.00075 -0.00001 0.00000 -0.00040 -0.00040 -0.00115 D5 -0.00375 0.00000 0.00000 -0.00070 -0.00070 -0.00445 D6 3.13603 -0.00001 0.00000 -0.00081 -0.00081 3.13522 D7 3.13896 -0.00001 0.00000 -0.00090 -0.00090 3.13807 D8 -0.00444 -0.00001 0.00000 -0.00101 -0.00101 -0.00545 D9 -0.01211 0.00001 0.00000 0.00149 0.00149 -0.01061 D10 -3.03153 0.00000 0.00000 0.00108 0.00108 -3.03045 D11 -3.13445 0.00002 0.00000 0.00165 0.00165 -3.13280 D12 0.12931 0.00001 0.00000 0.00124 0.00124 0.13055 D13 -0.01176 -0.00001 0.00000 -0.00144 -0.00144 -0.01320 D14 -3.02047 -0.00002 0.00000 -0.00145 -0.00145 -3.02193 D15 3.00620 0.00000 0.00000 -0.00102 -0.00102 3.00518 D16 -0.00251 -0.00001 0.00000 -0.00103 -0.00103 -0.00354 D17 -2.77327 0.00001 0.00000 0.00066 0.00066 -2.77261 D18 -0.03536 0.00003 0.00000 0.00132 0.00132 -0.03404 D19 1.92124 0.00000 0.00000 0.00126 0.00126 1.92250 D20 0.49558 0.00000 0.00000 0.00024 0.00024 0.49582 D21 -3.04970 0.00002 0.00000 0.00089 0.00089 -3.04881 D22 -1.09309 -0.00001 0.00000 0.00083 0.00083 -1.09226 D23 0.02856 0.00000 0.00000 0.00039 0.00039 0.02895 D24 -3.12455 0.00001 0.00000 0.00071 0.00071 -3.12385 D25 3.03787 0.00000 0.00000 0.00038 0.00038 3.03825 D26 -0.11525 0.00001 0.00000 0.00070 0.00070 -0.11455 D27 2.90246 0.00002 0.00000 0.00157 0.00157 2.90403 D28 -0.39564 0.00002 0.00000 0.00163 0.00163 -0.39401 D29 1.07694 0.00003 0.00000 0.00172 0.00172 1.07866 D30 -0.10317 0.00002 0.00000 0.00157 0.00157 -0.10160 D31 2.88191 0.00002 0.00000 0.00163 0.00163 2.88354 D32 -1.92869 0.00003 0.00000 0.00172 0.00172 -1.92698 D33 -0.02118 0.00001 0.00000 0.00071 0.00071 -0.02048 D34 3.12229 0.00001 0.00000 0.00082 0.00082 3.12311 D35 3.13242 0.00000 0.00000 0.00037 0.00037 3.13280 D36 -0.00728 0.00000 0.00000 0.00049 0.00049 -0.00680 D37 0.88556 0.00002 0.00000 -0.00189 -0.00189 0.88367 D38 -3.10852 0.00000 0.00000 -0.00221 -0.00221 -3.11073 D39 -1.25787 0.00001 0.00000 -0.00206 -0.00206 -1.25993 D40 1.03124 -0.00001 0.00000 -0.00239 -0.00239 1.02886 D41 3.08184 0.00002 0.00000 -0.00177 -0.00177 3.08007 D42 -0.91224 0.00000 0.00000 -0.00210 -0.00210 -0.91434 D43 -0.98592 0.00000 0.00000 -0.00315 -0.00315 -0.98907 D44 3.13521 -0.00002 0.00000 -0.00333 -0.00333 3.13189 D45 1.17157 -0.00002 0.00000 -0.00338 -0.00338 1.16819 D46 0.05764 0.00003 0.00000 0.00285 0.00285 0.06048 D47 -1.82283 0.00002 0.00000 0.00308 0.00308 -1.81975 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.005835 0.001800 NO RMS Displacement 0.001344 0.001200 NO Predicted change in Energy=-7.162714D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.790303 -1.093938 -0.374165 2 6 0 -1.610294 -1.541929 0.116518 3 6 0 -0.585901 -0.622291 0.606228 4 6 0 -0.873607 0.806695 0.535881 5 6 0 -2.151040 1.224633 -0.031060 6 6 0 -3.070161 0.324558 -0.453849 7 1 0 1.313773 -0.543641 1.638517 8 1 0 -3.560729 -1.781883 -0.722916 9 1 0 -1.390376 -2.606820 0.180718 10 6 0 0.649407 -1.089726 0.976900 11 6 0 0.087184 1.734189 0.844166 12 1 0 -2.339258 2.297281 -0.090143 13 1 0 -4.030446 0.632410 -0.861412 14 1 0 -0.024671 2.783475 0.597082 15 1 0 0.949310 1.529497 1.468439 16 1 0 0.892624 -2.144295 0.949123 17 8 0 1.406744 1.181084 -0.662299 18 8 0 3.196077 -0.689951 -0.441565 19 16 0 1.907986 -0.178238 -0.784732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354211 0.000000 3 C 2.458253 1.461140 0.000000 4 C 2.848562 2.496919 1.459357 0.000000 5 C 2.429433 2.822773 2.503382 1.458742 0.000000 6 C 1.448033 2.437274 2.862138 2.457004 1.354130 7 H 4.604036 3.444303 2.163462 2.797114 4.233108 8 H 1.090162 2.136919 3.458451 3.937757 3.391906 9 H 2.134597 1.089256 2.183254 3.470630 3.911968 10 C 3.695538 2.459877 1.371816 2.471939 3.770244 11 C 4.214566 3.760831 2.462246 1.370550 2.456688 12 H 3.432852 3.913263 3.476074 2.182174 1.090638 13 H 2.180743 3.397239 3.948815 3.456651 2.138313 14 H 4.860696 4.631874 3.451710 2.152231 2.710350 15 H 4.925678 4.220535 2.780372 2.171436 3.457399 16 H 4.051949 2.705674 2.149444 3.463911 4.644817 17 O 4.782671 4.138099 2.971860 2.603037 3.613610 18 O 6.000374 4.913097 3.925022 4.444960 5.694365 19 S 4.804268 3.879459 2.889883 3.232858 4.360247 6 7 8 9 10 6 C 0.000000 7 H 4.934637 0.000000 8 H 2.179484 5.556111 0.000000 9 H 3.437635 3.700582 2.491487 0.000000 10 C 4.228762 1.085047 4.592788 2.663869 0.000000 11 C 3.693336 2.706294 5.303375 4.633326 2.882396 12 H 2.134979 4.940014 4.304878 5.002395 4.641391 13 H 1.087671 6.016097 2.463458 4.306811 5.314713 14 H 4.052867 3.734397 5.923563 5.576181 3.949725 15 H 4.615541 2.111791 6.008970 4.923563 2.681768 16 H 4.875165 1.792965 4.770682 2.452848 1.082609 17 O 4.562868 2.876990 5.784344 4.783594 2.901225 18 O 6.347843 2.809130 6.850248 5.009708 2.942343 19 S 5.014403 2.521656 5.699329 4.208242 2.349080 11 12 13 14 15 11 C 0.000000 12 H 2.660381 0.000000 13 H 4.591056 2.495350 0.000000 14 H 1.083773 2.462920 4.774989 0.000000 15 H 1.083917 3.719321 5.570543 1.811178 0.000000 16 H 3.962624 5.590414 5.935044 5.024767 3.710748 17 O 2.077643 3.950416 5.468430 2.490511 2.206962 18 O 4.146658 6.299761 7.358502 4.849401 3.690803 19 S 3.102581 4.964849 5.993998 3.796883 2.985331 16 17 18 19 16 H 0.000000 17 O 3.730837 0.000000 18 O 3.058598 2.598309 0.000000 19 S 2.811156 1.453956 1.427863 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 -2.718507 -1.139824 -0.451193 2 6 0 -1.565197 -1.555323 0.124240 3 6 0 -0.584489 -0.606279 0.646214 4 6 0 -0.885449 0.815534 0.513576 5 6 0 -2.130937 1.197241 -0.142920 6 6 0 -3.010929 0.271334 -0.592339 7 1 0 1.247204 -0.468361 1.789213 8 1 0 -3.457324 -1.849289 -0.824372 9 1 0 -1.336135 -2.614429 0.235167 10 6 0 0.631613 -1.044079 1.105895 11 6 0 0.042800 1.765947 0.850435 12 1 0 -2.328774 2.264719 -0.247057 13 1 0 -3.948262 0.552524 -1.067069 14 1 0 -0.067006 2.805432 0.564119 15 1 0 0.867577 1.593062 1.532146 16 1 0 0.889434 -2.095345 1.126156 17 8 0 1.459108 1.186276 -0.554789 18 8 0 3.255144 -0.650827 -0.166828 19 16 0 1.984116 -0.168702 -0.603675 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115808 0.6908177 0.5919083 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 337.3151550960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000368 -0.000024 0.000137 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372773510702E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037530 0.000024820 -0.000021004 2 6 0.000044372 -0.000009208 0.000016384 3 6 -0.000023214 -0.000009117 -0.000006902 4 6 -0.000004786 0.000046470 0.000016146 5 6 0.000041646 0.000024342 0.000012986 6 6 -0.000027073 -0.000036238 -0.000010271 7 1 0.000001062 0.000003388 0.000012715 8 1 -0.000003227 0.000000212 0.000004057 9 1 -0.000001048 -0.000000639 0.000005452 10 6 0.000003872 -0.000026875 -0.000000097 11 6 -0.000020352 -0.000025022 -0.000000718 12 1 0.000002463 0.000001070 -0.000003189 13 1 0.000000340 -0.000000865 -0.000002614 14 1 0.000000310 -0.000001906 -0.000006599 15 1 -0.000004692 0.000004444 0.000006607 16 1 0.000017809 0.000006774 -0.000006554 17 8 0.000018880 -0.000024777 -0.000002702 18 8 0.000006932 0.000000605 0.000001231 19 16 -0.000015763 0.000022523 -0.000014928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046470 RMS 0.000017335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044536 RMS 0.000009285 Search for a saddle point. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02470 0.00230 0.00569 0.00943 0.01189 Eigenvalues --- 0.01282 0.01322 0.01863 0.02069 0.02152 Eigenvalues --- 0.02490 0.02552 0.02828 0.03034 0.03734 Eigenvalues --- 0.04236 0.04911 0.05117 0.06415 0.07026 Eigenvalues --- 0.07334 0.10098 0.10377 0.10453 0.10953 Eigenvalues --- 0.11078 0.11169 0.12448 0.13683 0.15099 Eigenvalues --- 0.15539 0.15592 0.16579 0.25307 0.25591 Eigenvalues --- 0.26214 0.26237 0.26820 0.27110 0.27667 Eigenvalues --- 0.28040 0.30217 0.32809 0.41090 0.43128 Eigenvalues --- 0.47140 0.48878 0.51984 0.53554 0.57376 Eigenvalues --- 0.69919 Eigenvectors required to have negative eigenvalues: R18 R15 D20 D17 D28 1 0.74052 0.39848 -0.21931 -0.17600 0.15744 R19 A23 D31 R9 D38 1 -0.14727 -0.13350 0.11534 -0.10189 0.09790 RFO step: Lambda0=2.406187289D-09 Lambda=-9.24013592D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062076 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55909 0.00004 0.00000 0.00009 0.00009 2.55918 R2 2.73639 -0.00001 0.00000 -0.00007 -0.00007 2.73632 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76115 -0.00001 0.00000 -0.00006 -0.00006 2.76110 R5 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75779 0.00002 0.00000 0.00003 0.00003 2.75781 R7 2.59236 0.00003 0.00000 0.00005 0.00005 2.59241 R8 2.75662 -0.00001 0.00000 -0.00006 -0.00006 2.75657 R9 2.58996 -0.00003 0.00000 -0.00006 -0.00006 2.58990 R10 2.55893 0.00004 0.00000 0.00009 0.00009 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 -0.00001 -0.00001 2.05540 R13 2.05044 0.00001 0.00000 0.00002 0.00002 2.05046 R14 2.04583 0.00000 0.00000 -0.00001 -0.00001 2.04583 R15 4.43912 0.00001 0.00000 0.00013 0.00013 4.43925 R16 2.04803 0.00000 0.00000 0.00002 0.00002 2.04805 R17 2.04831 0.00000 0.00000 0.00000 0.00000 2.04830 R18 3.92618 0.00001 0.00000 -0.00033 -0.00033 3.92584 R19 2.74758 -0.00002 0.00000 -0.00013 -0.00013 2.74745 R20 2.69827 0.00001 0.00000 0.00001 0.00001 2.69828 A1 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12111 0.00000 0.00000 -0.00002 -0.00002 2.12109 A3 2.05329 0.00000 0.00000 0.00002 0.00002 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11845 A6 2.04206 0.00000 0.00000 0.00001 0.00001 2.04207 A7 2.05096 0.00000 0.00000 0.00000 0.00000 2.05096 A8 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A9 2.12258 0.00000 0.00000 -0.00001 -0.00001 2.12257 A10 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A11 2.11017 0.00000 0.00000 0.00000 0.00000 2.11018 A12 2.10299 0.00000 0.00000 -0.00003 -0.00003 2.10296 A13 2.12386 0.00000 0.00000 0.00001 0.00001 2.12387 A14 2.04200 0.00000 0.00000 0.00002 0.00002 2.04202 A15 2.11727 0.00000 0.00000 -0.00002 -0.00002 2.11724 A16 2.09759 0.00000 0.00000 -0.00001 -0.00001 2.09758 A17 2.05841 0.00000 0.00000 0.00002 0.00002 2.05843 A18 2.12718 0.00000 0.00000 -0.00001 -0.00001 2.12717 A19 2.14675 -0.00001 0.00000 0.00000 0.00000 2.14675 A20 2.12620 0.00001 0.00000 0.00004 0.00004 2.12624 A21 1.71895 -0.00001 0.00000 0.00012 0.00012 1.71907 A22 1.94801 -0.00001 0.00000 -0.00010 -0.00010 1.94792 A23 1.50469 0.00001 0.00000 -0.00003 -0.00003 1.50465 A24 1.81148 -0.00001 0.00000 0.00003 0.00003 1.81150 A25 2.13124 -0.00001 0.00000 -0.00004 -0.00004 2.13120 A26 2.16438 0.00000 0.00000 0.00002 0.00002 2.16440 A27 1.67296 0.00000 0.00000 0.00013 0.00013 1.67309 A28 1.97821 0.00000 0.00000 0.00002 0.00002 1.97823 A29 1.72945 0.00000 0.00000 -0.00064 -0.00064 1.72881 A30 1.43252 0.00001 0.00000 0.00053 0.00053 1.43305 A31 2.12810 0.00001 0.00000 0.00003 0.00003 2.12814 A32 1.68596 0.00000 0.00000 0.00004 0.00004 1.68600 A33 1.73558 0.00000 0.00000 -0.00004 -0.00004 1.73553 A34 2.24697 0.00000 0.00000 0.00000 0.00000 2.24697 D1 0.02007 0.00000 0.00000 0.00007 0.00007 0.02013 D2 3.14140 0.00000 0.00000 -0.00004 -0.00004 3.14137 D3 -3.12249 0.00000 0.00000 0.00015 0.00015 -3.12234 D4 -0.00115 0.00000 0.00000 0.00005 0.00005 -0.00110 D5 -0.00445 0.00000 0.00000 -0.00038 -0.00038 -0.00483 D6 3.13522 0.00000 0.00000 -0.00040 -0.00040 3.13482 D7 3.13807 0.00000 0.00000 -0.00046 -0.00046 3.13760 D8 -0.00545 0.00000 0.00000 -0.00048 -0.00048 -0.00593 D9 -0.01061 0.00000 0.00000 0.00059 0.00059 -0.01002 D10 -3.03045 0.00001 0.00000 0.00068 0.00068 -3.02978 D11 -3.13280 0.00000 0.00000 0.00069 0.00069 -3.13211 D12 0.13055 0.00001 0.00000 0.00078 0.00078 0.13132 D13 -0.01320 -0.00001 0.00000 -0.00092 -0.00092 -0.01413 D14 -3.02193 0.00000 0.00000 -0.00067 -0.00067 -3.02260 D15 3.00518 -0.00001 0.00000 -0.00101 -0.00101 3.00417 D16 -0.00354 0.00000 0.00000 -0.00076 -0.00076 -0.00430 D17 -2.77261 0.00000 0.00000 0.00054 0.00054 -2.77206 D18 -0.03404 0.00001 0.00000 0.00037 0.00037 -0.03367 D19 1.92250 0.00000 0.00000 0.00051 0.00051 1.92301 D20 0.49582 0.00001 0.00000 0.00063 0.00063 0.49645 D21 -3.04881 0.00001 0.00000 0.00046 0.00046 -3.04834 D22 -1.09226 0.00000 0.00000 0.00060 0.00060 -1.09166 D23 0.02895 0.00001 0.00000 0.00065 0.00065 0.02960 D24 -3.12385 0.00001 0.00000 0.00065 0.00065 -3.12320 D25 3.03825 0.00000 0.00000 0.00040 0.00040 3.03865 D26 -0.11455 0.00000 0.00000 0.00040 0.00040 -0.11415 D27 2.90403 -0.00001 0.00000 -0.00034 -0.00034 2.90369 D28 -0.39401 -0.00001 0.00000 -0.00038 -0.00038 -0.39439 D29 1.07866 0.00000 0.00000 0.00035 0.00035 1.07901 D30 -0.10160 0.00000 0.00000 -0.00009 -0.00009 -0.10169 D31 2.88354 0.00000 0.00000 -0.00012 -0.00012 2.88342 D32 -1.92698 0.00000 0.00000 0.00061 0.00061 -1.92637 D33 -0.02048 0.00000 0.00000 0.00001 0.00001 -0.02047 D34 3.12311 0.00000 0.00000 0.00002 0.00002 3.12314 D35 3.13280 0.00000 0.00000 0.00001 0.00001 3.13281 D36 -0.00680 0.00000 0.00000 0.00002 0.00002 -0.00677 D37 0.88367 0.00000 0.00000 0.00022 0.00022 0.88389 D38 -3.11073 -0.00001 0.00000 0.00022 0.00022 -3.11051 D39 -1.25993 0.00000 0.00000 0.00022 0.00021 -1.25971 D40 1.02886 0.00000 0.00000 0.00022 0.00022 1.02907 D41 3.08007 0.00001 0.00000 0.00032 0.00032 3.08039 D42 -0.91434 0.00000 0.00000 0.00033 0.00033 -0.91401 D43 -0.98907 0.00000 0.00000 0.00048 0.00048 -0.98859 D44 3.13189 0.00000 0.00000 0.00064 0.00064 3.13253 D45 1.16819 0.00000 0.00000 0.00050 0.00050 1.16869 D46 0.06048 -0.00001 0.00000 -0.00052 -0.00052 0.05996 D47 -1.81975 0.00000 0.00000 -0.00050 -0.00050 -1.82026 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002162 0.001800 NO RMS Displacement 0.000621 0.001200 YES Predicted change in Energy=-4.499775D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.790477 -1.093970 -0.373847 2 6 0 -1.610535 -1.542027 0.117074 3 6 0 -0.585947 -0.622422 0.606347 4 6 0 -0.873619 0.806585 0.536021 5 6 0 -2.150720 1.224582 -0.031546 6 6 0 -3.069953 0.324524 -0.454275 7 1 0 1.313992 -0.544040 1.638241 8 1 0 -3.561109 -1.781915 -0.722144 9 1 0 -1.390919 -2.606943 0.181862 10 6 0 0.649534 -1.089887 0.976506 11 6 0 0.087067 1.734028 0.844650 12 1 0 -2.338664 2.297249 -0.091180 13 1 0 -4.030002 0.632450 -0.862331 14 1 0 -0.024612 2.783283 0.597313 15 1 0 0.948835 1.529392 1.469431 16 1 0 0.892875 -2.144412 0.948318 17 8 0 1.406816 1.181740 -0.661705 18 8 0 3.195927 -0.689590 -0.442337 19 16 0 1.907830 -0.177518 -0.784964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354261 0.000000 3 C 2.458270 1.461110 0.000000 4 C 2.848564 2.496906 1.459371 0.000000 5 C 2.429432 2.822766 2.503366 1.458712 0.000000 6 C 1.447998 2.437284 2.862151 2.457021 1.354176 7 H 4.604084 3.444239 2.163496 2.797270 4.233254 8 H 1.090162 2.136955 3.458454 3.937756 3.391924 9 H 2.134634 1.089255 2.183230 3.470620 3.911959 10 C 3.695557 2.459871 1.371843 2.471968 3.770193 11 C 4.214566 3.760818 2.462233 1.370518 2.456613 12 H 3.432841 3.913257 3.476066 2.182159 1.090639 13 H 2.180726 3.397265 3.948827 3.456656 2.138346 14 H 4.860684 4.631855 3.451667 2.152186 2.710230 15 H 4.925663 4.220528 2.780427 2.171415 3.457323 16 H 4.051991 2.705715 2.149491 3.463939 4.644752 17 O 4.783198 4.138817 2.972214 2.603012 3.613170 18 O 6.000437 4.913416 3.925152 4.444877 5.693807 19 S 4.804476 3.880006 2.890088 3.232633 4.359512 6 7 8 9 10 6 C 0.000000 7 H 4.934775 0.000000 8 H 2.179466 5.556111 0.000000 9 H 3.437633 3.700426 2.491511 0.000000 10 C 4.228743 1.085056 4.592802 2.663901 0.000000 11 C 3.693330 2.706423 5.303385 4.633331 2.882403 12 H 2.135009 4.940215 4.304888 5.002386 4.641332 13 H 1.087669 6.016250 2.463467 4.306828 5.314680 14 H 4.052830 3.734498 5.923581 5.576193 3.949646 15 H 4.615519 2.112098 6.008940 4.923571 2.682010 16 H 4.875132 1.792909 4.770726 2.452979 1.082605 17 O 4.562818 2.876923 5.785083 4.784668 2.901293 18 O 6.347426 2.809211 6.850475 5.010491 2.942358 19 S 5.013953 2.521687 5.699766 4.209347 2.349149 11 12 13 14 15 11 C 0.000000 12 H 2.660295 0.000000 13 H 4.591026 2.495366 0.000000 14 H 1.083783 2.462740 4.774912 0.000000 15 H 1.083915 3.719243 5.570498 1.811197 0.000000 16 H 3.962621 5.590327 5.934992 5.024656 3.711000 17 O 2.077466 3.949492 5.468177 2.489790 2.207340 18 O 4.146718 6.298906 7.357869 4.849082 3.691634 19 S 3.102391 4.963721 5.993320 3.796231 2.985885 16 17 18 19 16 H 0.000000 17 O 3.730897 0.000000 18 O 3.058508 2.598253 0.000000 19 S 2.811240 1.453888 1.427867 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 -2.718877 -1.139385 -0.451175 2 6 0 -1.565769 -1.555261 0.124508 3 6 0 -0.584676 -0.606536 0.646255 4 6 0 -0.885304 0.815381 0.513821 5 6 0 -2.130304 1.197480 -0.143305 6 6 0 -3.010574 0.271834 -0.592858 7 1 0 1.247265 -0.469431 1.789018 8 1 0 -3.458050 -1.848634 -0.824059 9 1 0 -1.337268 -2.614441 0.235870 10 6 0 0.631511 -1.044693 1.105450 11 6 0 0.042994 1.765512 0.851210 12 1 0 -2.327609 2.265018 -0.247838 13 1 0 -3.947554 0.553346 -1.068086 14 1 0 -0.066390 2.805025 0.564793 15 1 0 0.867304 1.592428 1.533432 16 1 0 0.889264 -2.095982 1.125174 17 8 0 1.459443 1.186572 -0.553912 18 8 0 3.254943 -0.651295 -0.167465 19 16 0 1.983997 -0.168472 -0.603795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113824 0.6908410 0.5919270 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 337.3151165464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000131 0.000005 0.000066 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777064916E-02 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004367 -0.000003572 0.000002127 2 6 -0.000005476 0.000000606 -0.000005320 3 6 -0.000001441 -0.000002200 -0.000004897 4 6 -0.000018559 -0.000007873 -0.000000145 5 6 -0.000005306 -0.000002206 -0.000000724 6 6 0.000003476 0.000003151 0.000001302 7 1 0.000000006 0.000008293 -0.000000249 8 1 0.000000480 -0.000000107 0.000000320 9 1 -0.000000856 -0.000000211 0.000000657 10 6 -0.000005150 -0.000008751 0.000008067 11 6 0.000023490 0.000018397 -0.000004270 12 1 0.000000092 -0.000000250 -0.000000945 13 1 0.000000267 0.000000414 -0.000000639 14 1 -0.000001567 0.000002351 0.000005323 15 1 0.000000422 -0.000001242 -0.000000961 16 1 0.000009666 0.000004521 -0.000006670 17 8 -0.000018815 0.000033738 0.000012775 18 8 0.000002097 -0.000000779 -0.000000435 19 16 0.000012806 -0.000044281 -0.000005315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044281 RMS 0.000010043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039761 RMS 0.000005487 Search for a saddle point. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02676 0.00251 0.00542 0.01000 0.01196 Eigenvalues --- 0.01281 0.01467 0.01878 0.02113 0.02136 Eigenvalues --- 0.02464 0.02549 0.02827 0.03035 0.03724 Eigenvalues --- 0.04238 0.04912 0.05112 0.06413 0.06994 Eigenvalues --- 0.07207 0.10131 0.10384 0.10442 0.10953 Eigenvalues --- 0.11079 0.11171 0.12438 0.13680 0.15099 Eigenvalues --- 0.15539 0.15589 0.16580 0.25305 0.25592 Eigenvalues --- 0.26217 0.26239 0.26844 0.27112 0.27671 Eigenvalues --- 0.28040 0.30517 0.33210 0.41153 0.43336 Eigenvalues --- 0.47144 0.48888 0.52105 0.53618 0.57376 Eigenvalues --- 0.70224 Eigenvectors required to have negative eigenvalues: R18 R15 D20 D17 D28 1 0.74189 0.38943 -0.22588 -0.18256 0.15743 R19 A23 A30 D31 R9 1 -0.15212 -0.12282 -0.11017 0.10658 -0.10554 RFO step: Lambda0=5.550534974D-09 Lambda=-2.33744809D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015191 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 -0.00001 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75781 0.00001 0.00000 0.00004 0.00004 2.75785 R7 2.59241 0.00001 0.00000 0.00000 0.00000 2.59240 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58990 0.00002 0.00000 0.00003 0.00003 2.58993 R10 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05046 0.00000 0.00000 0.00002 0.00002 2.05047 R14 2.04583 0.00000 0.00000 -0.00002 -0.00002 2.04581 R15 4.43925 -0.00001 0.00000 0.00006 0.00006 4.43931 R16 2.04805 0.00000 0.00000 -0.00001 -0.00001 2.04804 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 3.92584 -0.00001 0.00000 0.00025 0.00025 3.92609 R19 2.74745 0.00004 0.00000 0.00009 0.00009 2.74754 R20 2.69828 0.00000 0.00000 -0.00001 -0.00001 2.69827 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 -0.00001 -0.00001 2.12249 A5 2.11845 0.00000 0.00000 0.00001 0.00001 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05096 0.00000 0.00000 0.00001 0.00001 2.05097 A8 2.10299 0.00000 0.00000 0.00003 0.00003 2.10302 A9 2.12257 0.00000 0.00000 -0.00003 -0.00003 2.12254 A10 2.06226 0.00000 0.00000 -0.00001 -0.00001 2.06225 A11 2.11018 0.00000 0.00000 -0.00001 -0.00001 2.11016 A12 2.10296 0.00000 0.00000 0.00002 0.00002 2.10298 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A17 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05842 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14675 0.00000 0.00000 -0.00007 -0.00007 2.14668 A20 2.12624 0.00001 0.00000 0.00010 0.00010 2.12634 A21 1.71907 0.00000 0.00000 -0.00007 -0.00007 1.71900 A22 1.94792 0.00000 0.00000 0.00007 0.00007 1.94799 A23 1.50465 0.00000 0.00000 -0.00005 -0.00005 1.50461 A24 1.81150 -0.00001 0.00000 -0.00016 -0.00016 1.81135 A25 2.13120 0.00000 0.00000 0.00003 0.00003 2.13123 A26 2.16440 0.00000 0.00000 -0.00002 -0.00002 2.16438 A27 1.67309 0.00000 0.00000 -0.00007 -0.00007 1.67302 A28 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97822 A29 1.72881 0.00001 0.00000 0.00023 0.00023 1.72905 A30 1.43305 0.00000 0.00000 -0.00018 -0.00018 1.43287 A31 2.12814 0.00000 0.00000 0.00004 0.00004 2.12817 A32 1.68600 -0.00001 0.00000 -0.00008 -0.00008 1.68592 A33 1.73553 0.00000 0.00000 0.00004 0.00004 1.73557 A34 2.24697 0.00000 0.00000 0.00003 0.00003 2.24700 D1 0.02013 0.00000 0.00000 -0.00002 -0.00002 0.02011 D2 3.14137 0.00000 0.00000 -0.00004 -0.00004 3.14133 D3 -3.12234 0.00000 0.00000 -0.00001 -0.00001 -3.12235 D4 -0.00110 0.00000 0.00000 -0.00003 -0.00003 -0.00113 D5 -0.00483 0.00000 0.00000 -0.00004 -0.00004 -0.00488 D6 3.13482 0.00000 0.00000 -0.00005 -0.00005 3.13477 D7 3.13760 0.00000 0.00000 -0.00005 -0.00005 3.13755 D8 -0.00593 0.00000 0.00000 -0.00006 -0.00006 -0.00599 D9 -0.01002 0.00000 0.00000 0.00006 0.00006 -0.00996 D10 -3.02978 0.00000 0.00000 0.00000 0.00000 -3.02977 D11 -3.13211 0.00000 0.00000 0.00008 0.00008 -3.13203 D12 0.13132 0.00000 0.00000 0.00002 0.00002 0.13134 D13 -0.01413 0.00000 0.00000 -0.00004 -0.00004 -0.01416 D14 -3.02260 0.00000 0.00000 0.00000 0.00000 -3.02260 D15 3.00417 0.00000 0.00000 0.00002 0.00002 3.00420 D16 -0.00430 0.00000 0.00000 0.00007 0.00007 -0.00424 D17 -2.77206 0.00000 0.00000 -0.00026 -0.00026 -2.77232 D18 -0.03367 0.00000 0.00000 0.00005 0.00005 -0.03362 D19 1.92301 0.00000 0.00000 -0.00015 -0.00015 1.92286 D20 0.49645 0.00000 0.00000 -0.00033 -0.00033 0.49613 D21 -3.04834 0.00000 0.00000 -0.00001 -0.00001 -3.04836 D22 -1.09166 -0.00001 0.00000 -0.00021 -0.00021 -1.09188 D23 0.02960 0.00000 0.00000 -0.00002 -0.00002 0.02958 D24 -3.12320 0.00000 0.00000 0.00004 0.00004 -3.12316 D25 3.03865 0.00000 0.00000 -0.00007 -0.00007 3.03858 D26 -0.11415 0.00000 0.00000 -0.00001 -0.00001 -0.11416 D27 2.90369 0.00000 0.00000 0.00022 0.00022 2.90391 D28 -0.39439 0.00000 0.00000 0.00024 0.00024 -0.39415 D29 1.07901 0.00000 0.00000 -0.00002 -0.00002 1.07898 D30 -0.10169 0.00000 0.00000 0.00027 0.00027 -0.10142 D31 2.88342 0.00000 0.00000 0.00029 0.00029 2.88371 D32 -1.92637 0.00000 0.00000 0.00002 0.00002 -1.92635 D33 -0.02047 0.00000 0.00000 0.00006 0.00006 -0.02041 D34 3.12314 0.00000 0.00000 0.00007 0.00007 3.12321 D35 3.13281 0.00000 0.00000 0.00000 0.00000 3.13281 D36 -0.00677 0.00000 0.00000 0.00001 0.00001 -0.00676 D37 0.88389 0.00000 0.00000 0.00021 0.00021 0.88410 D38 -3.11051 0.00000 0.00000 0.00023 0.00023 -3.11028 D39 -1.25971 0.00001 0.00000 0.00030 0.00030 -1.25942 D40 1.02907 0.00000 0.00000 0.00032 0.00032 1.02939 D41 3.08039 0.00001 0.00000 0.00024 0.00024 3.08062 D42 -0.91401 0.00000 0.00000 0.00026 0.00026 -0.91376 D43 -0.98859 0.00000 0.00000 0.00010 0.00010 -0.98849 D44 3.13253 0.00000 0.00000 0.00004 0.00004 3.13256 D45 1.16869 0.00000 0.00000 0.00008 0.00008 1.16877 D46 0.05996 0.00000 0.00000 -0.00016 -0.00016 0.05979 D47 -1.82026 0.00000 0.00000 -0.00015 -0.00015 -1.82041 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000647 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-8.912058D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0826 -DE/DX = 0.0 ! ! R15 R(10,19) 2.3491 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0839 -DE/DX = 0.0 ! ! R18 R(11,17) 2.0775 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4539 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.646 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6099 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3783 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0021 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5116 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4923 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6142 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1589 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9041 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4909 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6887 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.999 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1824 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9395 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.878 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9999 -DE/DX = 0.0 ! ! A20 A(3,10,16) 121.8248 -DE/DX = 0.0 ! ! A21 A(3,10,19) 98.4953 -DE/DX = 0.0 ! ! A22 A(7,10,16) 111.6074 -DE/DX = 0.0 ! ! A23 A(7,10,19) 86.2103 -DE/DX = 0.0 ! ! A24 A(16,10,19) 103.7914 -DE/DX = 0.0 ! ! A25 A(4,11,14) 122.1086 -DE/DX = 0.0 ! ! A26 A(4,11,15) 124.0108 -DE/DX = 0.0 ! ! A27 A(4,11,17) 95.861 -DE/DX = 0.0 ! ! A28 A(14,11,15) 113.3441 -DE/DX = 0.0 ! ! A29 A(14,11,17) 99.0537 -DE/DX = 0.0 ! ! A30 A(15,11,17) 82.1078 -DE/DX = 0.0 ! ! A31 A(11,17,19) 121.9333 -DE/DX = 0.0 ! ! A32 A(10,19,17) 96.6008 -DE/DX = 0.0 ! ! A33 A(10,19,18) 99.4388 -DE/DX = 0.0 ! ! A34 A(17,19,18) 128.7418 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1534 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9871 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8968 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0631 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.277 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.612 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7713 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3397 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5744 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5933 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4568 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5242 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8093 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1823 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1264 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2465 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -158.8275 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -1.9294 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 110.1803 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 28.4446 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -174.6573 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) -62.5476 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.696 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -178.946 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 174.1017 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -6.5403 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 166.3692 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -22.5966 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 61.8226 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -5.8262 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 165.2079 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -110.3729 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.173 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 178.9425 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.4966 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.388 -DE/DX = 0.0 ! ! D37 D(3,10,19,17) 50.6432 -DE/DX = 0.0 ! ! D38 D(3,10,19,18) -178.219 -DE/DX = 0.0 ! ! D39 D(7,10,19,17) -72.1762 -DE/DX = 0.0 ! ! D40 D(7,10,19,18) 58.9616 -DE/DX = 0.0 ! ! D41 D(16,10,19,17) 176.4932 -DE/DX = 0.0 ! ! D42 D(16,10,19,18) -52.369 -DE/DX = 0.0 ! ! D43 D(4,11,17,19) -56.6421 -DE/DX = 0.0 ! ! D44 D(14,11,17,19) 179.4805 -DE/DX = 0.0 ! ! D45 D(15,11,17,19) 66.9609 -DE/DX = 0.0 ! ! D46 D(11,17,19,10) 3.4353 -DE/DX = 0.0 ! ! D47 D(11,17,19,18) -104.2931 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.790477 -1.093970 -0.373847 2 6 0 -1.610535 -1.542027 0.117074 3 6 0 -0.585947 -0.622422 0.606347 4 6 0 -0.873619 0.806585 0.536021 5 6 0 -2.150720 1.224582 -0.031546 6 6 0 -3.069953 0.324524 -0.454275 7 1 0 1.313992 -0.544040 1.638241 8 1 0 -3.561109 -1.781915 -0.722144 9 1 0 -1.390919 -2.606943 0.181862 10 6 0 0.649534 -1.089887 0.976506 11 6 0 0.087067 1.734028 0.844650 12 1 0 -2.338664 2.297249 -0.091180 13 1 0 -4.030002 0.632450 -0.862331 14 1 0 -0.024612 2.783283 0.597313 15 1 0 0.948835 1.529392 1.469431 16 1 0 0.892875 -2.144412 0.948318 17 8 0 1.406816 1.181740 -0.661705 18 8 0 3.195927 -0.689590 -0.442337 19 16 0 1.907830 -0.177518 -0.784964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354261 0.000000 3 C 2.458270 1.461110 0.000000 4 C 2.848564 2.496906 1.459371 0.000000 5 C 2.429432 2.822766 2.503366 1.458712 0.000000 6 C 1.447998 2.437284 2.862151 2.457021 1.354176 7 H 4.604084 3.444239 2.163496 2.797270 4.233254 8 H 1.090162 2.136955 3.458454 3.937756 3.391924 9 H 2.134634 1.089255 2.183230 3.470620 3.911959 10 C 3.695557 2.459871 1.371843 2.471968 3.770193 11 C 4.214566 3.760818 2.462233 1.370518 2.456613 12 H 3.432841 3.913257 3.476066 2.182159 1.090639 13 H 2.180726 3.397265 3.948827 3.456656 2.138346 14 H 4.860684 4.631855 3.451667 2.152186 2.710230 15 H 4.925663 4.220528 2.780427 2.171415 3.457323 16 H 4.051991 2.705715 2.149491 3.463939 4.644752 17 O 4.783198 4.138817 2.972214 2.603012 3.613170 18 O 6.000437 4.913416 3.925152 4.444877 5.693807 19 S 4.804476 3.880006 2.890088 3.232633 4.359512 6 7 8 9 10 6 C 0.000000 7 H 4.934775 0.000000 8 H 2.179466 5.556111 0.000000 9 H 3.437633 3.700426 2.491511 0.000000 10 C 4.228743 1.085056 4.592802 2.663901 0.000000 11 C 3.693330 2.706423 5.303385 4.633331 2.882403 12 H 2.135009 4.940215 4.304888 5.002386 4.641332 13 H 1.087669 6.016250 2.463467 4.306828 5.314680 14 H 4.052830 3.734498 5.923581 5.576193 3.949646 15 H 4.615519 2.112098 6.008940 4.923571 2.682010 16 H 4.875132 1.792909 4.770726 2.452979 1.082605 17 O 4.562818 2.876923 5.785083 4.784668 2.901293 18 O 6.347426 2.809211 6.850475 5.010491 2.942358 19 S 5.013953 2.521687 5.699766 4.209347 2.349149 11 12 13 14 15 11 C 0.000000 12 H 2.660295 0.000000 13 H 4.591026 2.495366 0.000000 14 H 1.083783 2.462740 4.774912 0.000000 15 H 1.083915 3.719243 5.570498 1.811197 0.000000 16 H 3.962621 5.590327 5.934992 5.024656 3.711000 17 O 2.077466 3.949492 5.468177 2.489790 2.207340 18 O 4.146718 6.298906 7.357869 4.849082 3.691634 19 S 3.102391 4.963721 5.993320 3.796231 2.985885 16 17 18 19 16 H 0.000000 17 O 3.730897 0.000000 18 O 3.058508 2.598253 0.000000 19 S 2.811240 1.453888 1.427867 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 -2.718877 -1.139385 -0.451175 2 6 0 -1.565769 -1.555261 0.124508 3 6 0 -0.584676 -0.606536 0.646255 4 6 0 -0.885304 0.815381 0.513821 5 6 0 -2.130304 1.197480 -0.143305 6 6 0 -3.010574 0.271834 -0.592858 7 1 0 1.247265 -0.469431 1.789018 8 1 0 -3.458050 -1.848634 -0.824059 9 1 0 -1.337268 -2.614441 0.235870 10 6 0 0.631511 -1.044693 1.105450 11 6 0 0.042994 1.765512 0.851210 12 1 0 -2.327609 2.265018 -0.247838 13 1 0 -3.947554 0.553346 -1.068086 14 1 0 -0.066390 2.805025 0.564793 15 1 0 0.867304 1.592428 1.533432 16 1 0 0.889264 -2.095982 1.125174 17 8 0 1.459443 1.186572 -0.553912 18 8 0 3.254943 -0.651295 -0.167465 19 16 0 1.983997 -0.168472 -0.603795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113824 0.6908410 0.5919270 ********************************************************************** 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 -- -1.16875 -1.10168 -1.08058 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44368 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13865 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18987 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27923 0.28863 Alpha virt. eigenvalues -- 0.29453 0.29987 0.33108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055113 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259785 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795505 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142546 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069783 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221135 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821417 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858727 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839417 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543443 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089186 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856678 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845515 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852229 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852408 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823313 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638769 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.633178 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.801854 Mulliken charges: 1 1 C -0.055113 2 C -0.259785 3 C 0.204495 4 C -0.142546 5 C -0.069783 6 C -0.221135 7 H 0.178583 8 H 0.141273 9 H 0.160583 10 C -0.543443 11 C -0.089186 12 H 0.143322 13 H 0.154485 14 H 0.147771 15 H 0.147592 16 H 0.176687 17 O -0.638769 18 O -0.633178 19 S 1.198146 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086160 2 C -0.099201 3 C 0.204495 4 C -0.142546 5 C 0.073539 6 C -0.066650 10 C -0.188173 11 C 0.206178 17 O -0.638769 18 O -0.633178 19 S 1.198146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8201 Y= 0.5586 Z= -0.3805 Tot= 2.9000 N-N= 3.373151165464D+02 E-N=-6.031468712835D+02 KE=-3.430477760369D+01 1|1| IMPERIAL COLLEGE-CHWS-141|FTS|RPM6|ZDO|C8H8O2S1|SJP115|11-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.7904770682,-1.093969699,-0. 3738474939|C,-1.6105346895,-1.5420265801,0.1170738163|C,-0.585946729,- 0.6224216428,0.6063465724|C,-0.8736188004,0.8065854978,0.5360211982|C, -2.1507197121,1.2245818302,-0.0315463943|C,-3.0699530216,0.32452371,-0 .4542750037|H,1.3139919528,-0.5440404307,1.6382408525|H,-3.5611093852, -1.7819145656,-0.7221444235|H,-1.3909190658,-2.6069429918,0.1818618197 |C,0.6495337625,-1.0898865799,0.9765055446|C,0.0870672465,1.7340275959 ,0.8446504416|H,-2.338664391,2.2972488168,-0.0911799713|H,-4.030002061 3,0.6324502669,-0.8623312519|H,-0.0246124682,2.7832833393,0.5973127091 |H,0.9488354486,1.5293916501,1.4694311325|H,0.8928750154,-2.1444117374 ,0.9483176016|O,1.4068161963,1.1817401251,-0.661704979|O,3.1959268321, -0.6895904727,-0.4423370611|S,1.9078299379,-0.1775181318,-0.78496411|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=6.302e-009|RMSF= 1.004e-005|Dipole=-1.1133138,0.2381867,-0.074593|PG=C01 [X(C8H8O2S1)]| |@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 10:18:23 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7904770682,-1.093969699,-0.3738474939 C,0,-1.6105346895,-1.5420265801,0.1170738163 C,0,-0.585946729,-0.6224216428,0.6063465724 C,0,-0.8736188004,0.8065854978,0.5360211982 C,0,-2.1507197121,1.2245818302,-0.0315463943 C,0,-3.0699530216,0.32452371,-0.4542750037 H,0,1.3139919528,-0.5440404307,1.6382408525 H,0,-3.5611093852,-1.7819145656,-0.7221444235 H,0,-1.3909190658,-2.6069429918,0.1818618197 C,0,0.6495337625,-1.0898865799,0.9765055446 C,0,0.0870672465,1.7340275959,0.8446504416 H,0,-2.338664391,2.2972488168,-0.0911799713 H,0,-4.0300020613,0.6324502669,-0.8623312519 H,0,-0.0246124682,2.7832833393,0.5973127091 H,0,0.9488354486,1.5293916501,1.4694311325 H,0,0.8928750154,-2.1444117374,0.9483176016 O,0,1.4068161963,1.1817401251,-0.661704979 O,0,3.1959268321,-0.6895904727,-0.4423370611 S,0,1.9078299379,-0.1775181318,-0.78496411 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(10,19) 2.3491 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(11,17) 2.0775 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8243 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5297 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.646 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6099 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3783 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0021 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5116 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4923 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6142 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1589 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9041 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4909 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6887 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.999 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1824 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9395 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.878 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9999 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 121.8248 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 98.4953 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 111.6074 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 86.2103 calculate D2E/DX2 analytically ! ! A24 A(16,10,19) 103.7914 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 122.1086 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 124.0108 calculate D2E/DX2 analytically ! ! A27 A(4,11,17) 95.861 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 113.3441 calculate D2E/DX2 analytically ! ! A29 A(14,11,17) 99.0537 calculate D2E/DX2 analytically ! ! A30 A(15,11,17) 82.1078 calculate D2E/DX2 analytically ! ! A31 A(11,17,19) 121.9333 calculate D2E/DX2 analytically ! ! A32 A(10,19,17) 96.6008 calculate D2E/DX2 analytically ! ! A33 A(10,19,18) 99.4388 calculate D2E/DX2 analytically ! ! A34 A(17,19,18) 128.7418 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1534 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9871 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8968 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0631 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.277 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.612 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7713 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3397 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5744 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.5933 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4568 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5242 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8093 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.1823 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1264 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2465 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -158.8275 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -1.9294 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) 110.1803 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 28.4446 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -174.6573 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) -62.5476 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.696 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -178.946 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 174.1017 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -6.5403 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 166.3692 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -22.5966 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) 61.8226 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -5.8262 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 165.2079 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) -110.3729 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.173 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 178.9425 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.4966 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.388 calculate D2E/DX2 analytically ! ! D37 D(3,10,19,17) 50.6432 calculate D2E/DX2 analytically ! ! D38 D(3,10,19,18) -178.219 calculate D2E/DX2 analytically ! ! D39 D(7,10,19,17) -72.1762 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,18) 58.9616 calculate D2E/DX2 analytically ! ! D41 D(16,10,19,17) 176.4932 calculate D2E/DX2 analytically ! ! D42 D(16,10,19,18) -52.369 calculate D2E/DX2 analytically ! ! D43 D(4,11,17,19) -56.6421 calculate D2E/DX2 analytically ! ! D44 D(14,11,17,19) 179.4805 calculate D2E/DX2 analytically ! ! D45 D(15,11,17,19) 66.9609 calculate D2E/DX2 analytically ! ! D46 D(11,17,19,10) 3.4353 calculate D2E/DX2 analytically ! ! D47 D(11,17,19,18) -104.2931 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.790477 -1.093970 -0.373847 2 6 0 -1.610535 -1.542027 0.117074 3 6 0 -0.585947 -0.622422 0.606347 4 6 0 -0.873619 0.806585 0.536021 5 6 0 -2.150720 1.224582 -0.031546 6 6 0 -3.069953 0.324524 -0.454275 7 1 0 1.313992 -0.544040 1.638241 8 1 0 -3.561109 -1.781915 -0.722144 9 1 0 -1.390919 -2.606943 0.181862 10 6 0 0.649534 -1.089887 0.976506 11 6 0 0.087067 1.734028 0.844650 12 1 0 -2.338664 2.297249 -0.091180 13 1 0 -4.030002 0.632450 -0.862331 14 1 0 -0.024612 2.783283 0.597313 15 1 0 0.948835 1.529392 1.469431 16 1 0 0.892875 -2.144412 0.948318 17 8 0 1.406816 1.181740 -0.661705 18 8 0 3.195927 -0.689590 -0.442337 19 16 0 1.907830 -0.177518 -0.784964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354261 0.000000 3 C 2.458270 1.461110 0.000000 4 C 2.848564 2.496906 1.459371 0.000000 5 C 2.429432 2.822766 2.503366 1.458712 0.000000 6 C 1.447998 2.437284 2.862151 2.457021 1.354176 7 H 4.604084 3.444239 2.163496 2.797270 4.233254 8 H 1.090162 2.136955 3.458454 3.937756 3.391924 9 H 2.134634 1.089255 2.183230 3.470620 3.911959 10 C 3.695557 2.459871 1.371843 2.471968 3.770193 11 C 4.214566 3.760818 2.462233 1.370518 2.456613 12 H 3.432841 3.913257 3.476066 2.182159 1.090639 13 H 2.180726 3.397265 3.948827 3.456656 2.138346 14 H 4.860684 4.631855 3.451667 2.152186 2.710230 15 H 4.925663 4.220528 2.780427 2.171415 3.457323 16 H 4.051991 2.705715 2.149491 3.463939 4.644752 17 O 4.783198 4.138817 2.972214 2.603012 3.613170 18 O 6.000437 4.913416 3.925152 4.444877 5.693807 19 S 4.804476 3.880006 2.890088 3.232633 4.359512 6 7 8 9 10 6 C 0.000000 7 H 4.934775 0.000000 8 H 2.179466 5.556111 0.000000 9 H 3.437633 3.700426 2.491511 0.000000 10 C 4.228743 1.085056 4.592802 2.663901 0.000000 11 C 3.693330 2.706423 5.303385 4.633331 2.882403 12 H 2.135009 4.940215 4.304888 5.002386 4.641332 13 H 1.087669 6.016250 2.463467 4.306828 5.314680 14 H 4.052830 3.734498 5.923581 5.576193 3.949646 15 H 4.615519 2.112098 6.008940 4.923571 2.682010 16 H 4.875132 1.792909 4.770726 2.452979 1.082605 17 O 4.562818 2.876923 5.785083 4.784668 2.901293 18 O 6.347426 2.809211 6.850475 5.010491 2.942358 19 S 5.013953 2.521687 5.699766 4.209347 2.349149 11 12 13 14 15 11 C 0.000000 12 H 2.660295 0.000000 13 H 4.591026 2.495366 0.000000 14 H 1.083783 2.462740 4.774912 0.000000 15 H 1.083915 3.719243 5.570498 1.811197 0.000000 16 H 3.962621 5.590327 5.934992 5.024656 3.711000 17 O 2.077466 3.949492 5.468177 2.489790 2.207340 18 O 4.146718 6.298906 7.357869 4.849082 3.691634 19 S 3.102391 4.963721 5.993320 3.796231 2.985885 16 17 18 19 16 H 0.000000 17 O 3.730897 0.000000 18 O 3.058508 2.598253 0.000000 19 S 2.811240 1.453888 1.427867 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 -2.718877 -1.139385 -0.451175 2 6 0 -1.565769 -1.555261 0.124508 3 6 0 -0.584676 -0.606536 0.646255 4 6 0 -0.885304 0.815381 0.513821 5 6 0 -2.130304 1.197480 -0.143305 6 6 0 -3.010574 0.271834 -0.592858 7 1 0 1.247265 -0.469431 1.789018 8 1 0 -3.458050 -1.848634 -0.824059 9 1 0 -1.337268 -2.614441 0.235870 10 6 0 0.631511 -1.044693 1.105450 11 6 0 0.042994 1.765512 0.851210 12 1 0 -2.327609 2.265018 -0.247838 13 1 0 -3.947554 0.553346 -1.068086 14 1 0 -0.066390 2.805025 0.564793 15 1 0 0.867304 1.592428 1.533432 16 1 0 0.889264 -2.095982 1.125174 17 8 0 1.459443 1.186572 -0.553912 18 8 0 3.254943 -0.651295 -0.167465 19 16 0 1.983997 -0.168472 -0.603795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113824 0.6908410 0.5919270 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 337.3151165464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777065121E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9999 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=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16875 -1.10168 -1.08058 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44368 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13865 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18987 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27923 0.28863 Alpha virt. eigenvalues -- 0.29453 0.29987 0.33108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055113 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259785 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795505 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142546 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069783 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221135 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821417 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858727 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839417 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543443 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089186 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856678 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845515 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852229 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852408 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823313 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638769 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.633178 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.801854 Mulliken charges: 1 1 C -0.055113 2 C -0.259785 3 C 0.204495 4 C -0.142546 5 C -0.069783 6 C -0.221135 7 H 0.178583 8 H 0.141273 9 H 0.160583 10 C -0.543443 11 C -0.089186 12 H 0.143322 13 H 0.154485 14 H 0.147771 15 H 0.147592 16 H 0.176687 17 O -0.638769 18 O -0.633178 19 S 1.198146 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086160 2 C -0.099201 3 C 0.204495 4 C -0.142546 5 C 0.073539 6 C -0.066650 10 C -0.188173 11 C 0.206178 17 O -0.638769 18 O -0.633178 19 S 1.198146 APT charges: 1 1 C 0.118554 2 C -0.407770 3 C 0.488876 4 C -0.430109 5 C 0.039166 6 C -0.438961 7 H 0.186833 8 H 0.172898 9 H 0.183922 10 C -0.885504 11 C 0.039346 12 H 0.161255 13 H 0.201003 14 H 0.185748 15 H 0.129425 16 H 0.227707 17 O -0.536307 18 O -0.835858 19 S 1.399756 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291452 2 C -0.223848 3 C 0.488876 4 C -0.430109 5 C 0.200422 6 C -0.237957 10 C -0.470965 11 C 0.354519 17 O -0.536307 18 O -0.835858 19 S 1.399756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8201 Y= 0.5586 Z= -0.3805 Tot= 2.9000 N-N= 3.373151165464D+02 E-N=-6.031468712846D+02 KE=-3.430477760195D+01 Exact polarizability: 159.967 -11.123 117.257 17.457 0.062 47.186 Approx polarizability: 127.258 -14.941 106.599 18.813 -1.834 37.923 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 --- -351.6165 -2.0765 -1.4459 -0.9614 0.0452 0.2938 Low frequencies --- 0.4911 66.0696 95.9929 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2744022 37.4308457 41.2807786 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 -- -351.6165 66.0696 95.9929 Red. masses -- 7.2556 7.5137 5.8457 Frc consts -- 0.5285 0.0193 0.0317 IR Inten -- 33.3475 3.0363 0.9182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 8 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 9 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 10 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 11 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 12 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 13 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 14 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 15 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 16 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 17 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.16 18 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.02 19 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 4 5 6 A A A Frequencies -- 107.7501 158.3349 218.2585 Red. masses -- 5.0002 13.1338 5.5482 Frc consts -- 0.0342 0.1940 0.1557 IR Inten -- 3.9379 6.9514 38.8056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.05 -0.05 0.08 0.02 -0.01 0.06 2 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 0.03 0.05 0.09 3 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 0.05 0.10 -0.06 4 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 -0.09 0.09 0.07 5 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 -0.06 0.03 -0.03 6 6 0.14 0.07 -0.16 0.09 -0.05 0.04 0.03 -0.02 -0.10 7 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 0.15 0.08 -0.22 8 1 -0.11 0.09 0.08 0.00 -0.05 0.16 0.01 -0.05 0.16 9 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 0.03 0.06 0.21 10 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 0.18 0.13 -0.32 11 6 0.07 -0.10 0.12 0.07 -0.03 0.05 -0.18 0.11 0.22 12 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 -0.09 0.02 -0.07 13 1 0.24 0.12 -0.33 0.08 -0.04 0.04 0.08 -0.08 -0.25 14 1 0.11 -0.09 0.17 0.04 -0.01 0.13 -0.22 0.13 0.33 15 1 0.06 -0.16 0.12 0.11 -0.06 0.00 -0.12 0.06 0.13 16 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 0.18 0.13 -0.37 17 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 -0.04 -0.13 0.09 18 8 0.03 0.25 0.04 -0.47 -0.23 0.49 0.04 0.00 0.08 19 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 0.01 -0.13 -0.06 7 8 9 A A A Frequencies -- 239.2732 291.7684 303.9352 Red. masses -- 3.7029 10.5402 10.9009 Frc consts -- 0.1249 0.5287 0.5933 IR Inten -- 8.3022 42.1316 109.5738 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 0.01 0.02 0.01 2 6 -0.12 0.00 0.18 0.00 0.00 -0.01 0.04 0.02 -0.05 3 6 -0.09 0.00 0.13 -0.05 0.02 0.06 -0.01 0.03 0.03 4 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 -0.04 0.01 -0.02 5 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 0.01 0.03 -0.07 6 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 -0.04 0.02 0.04 7 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 -0.02 0.30 -0.02 8 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 0.02 0.02 0.00 9 1 -0.22 0.00 0.38 0.04 0.00 -0.05 0.10 0.03 -0.16 10 6 0.00 0.00 -0.08 -0.09 0.06 0.19 -0.05 0.12 0.18 11 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 0.05 -0.07 0.01 12 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 0.05 0.03 -0.16 13 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 -0.08 0.00 0.11 14 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 0.19 -0.07 -0.04 15 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 -0.14 -0.14 0.24 16 1 0.00 0.00 -0.16 -0.11 0.08 0.44 0.03 0.15 0.34 17 8 0.05 0.03 -0.01 0.26 0.00 0.39 -0.47 -0.19 0.20 18 8 0.02 -0.06 0.02 0.00 0.31 0.11 -0.01 -0.22 0.09 19 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 0.25 0.13 -0.20 10 11 12 A A A Frequencies -- 348.0186 419.6463 436.5541 Red. masses -- 2.7376 2.6535 2.5807 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.5845 4.4550 8.3303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 -0.03 -0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.08 0.07 0.15 5 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.12 7 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 8 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 9 1 -0.04 -0.03 0.03 0.12 0.06 0.14 0.23 0.04 -0.29 10 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 11 6 0.10 -0.21 0.11 0.13 -0.01 0.09 0.09 -0.01 -0.03 12 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 13 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 14 1 0.29 -0.14 0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 15 1 0.06 -0.48 0.10 0.04 -0.28 0.13 0.11 -0.07 -0.06 16 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 17 8 0.05 0.04 -0.09 -0.01 0.00 -0.03 0.02 0.01 0.00 18 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 19 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 13 14 15 A A A Frequencies -- 448.2477 489.3868 558.2193 Red. masses -- 2.8233 4.8026 6.7801 Frc consts -- 0.3342 0.6777 1.2448 IR Inten -- 7.6079 0.5107 1.3802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 8 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 9 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 10 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 11 6 -0.03 -0.03 -0.02 -0.08 -0.20 -0.04 0.12 0.08 0.09 12 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 13 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 14 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 15 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 16 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 17 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 18 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 19 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 707.5416 712.6853 747.4553 Red. masses -- 1.4224 1.7259 1.1258 Frc consts -- 0.4195 0.5165 0.3706 IR Inten -- 21.3458 0.7118 7.5409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 -0.01 2 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 -0.05 -0.01 0.10 -0.07 -0.01 0.16 -0.03 0.00 0.05 4 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 0.02 -0.01 -0.05 5 6 0.01 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.01 6 6 0.03 0.00 -0.04 0.01 0.00 -0.03 0.01 0.00 -0.01 7 1 0.02 -0.03 0.01 0.23 0.07 -0.29 -0.29 -0.19 0.47 8 1 -0.08 0.01 0.14 0.06 0.01 -0.12 -0.05 0.00 0.09 9 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 -0.04 -0.01 0.08 10 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 0.04 0.04 11 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 -0.17 0.00 0.37 -0.04 0.00 0.09 -0.05 0.00 0.10 13 1 -0.02 0.01 0.08 0.10 0.00 -0.21 -0.05 0.01 0.10 14 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 -0.15 0.05 0.24 15 1 -0.40 0.08 0.52 0.20 -0.09 -0.27 0.13 -0.04 -0.18 16 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 0.28 0.09 -0.62 17 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 -0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 19 20 21 A A A Frequencies -- 813.7892 822.3784 855.4891 Red. masses -- 1.2854 5.2322 2.8850 Frc consts -- 0.5015 2.0849 1.2440 IR Inten -- 51.7264 5.3774 28.5596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 7 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 8 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 9 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 10 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 11 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 12 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 13 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 14 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 15 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 16 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 17 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 19 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 22 23 24 A A A Frequencies -- 893.4095 897.8449 945.4726 Red. masses -- 4.4321 1.6034 1.5383 Frc consts -- 2.0843 0.7616 0.8102 IR Inten -- 84.1094 16.6358 6.3089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 -0.03 -0.02 0.01 2 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 -0.02 -0.10 -0.03 3 6 0.02 -0.05 0.00 -0.04 -0.01 0.08 0.03 0.02 -0.02 4 6 -0.04 0.06 0.05 0.03 0.00 -0.06 0.02 0.00 0.01 5 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 -0.03 0.04 -0.05 6 6 -0.01 0.00 -0.07 -0.04 0.00 0.06 -0.04 0.02 0.00 7 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 0.46 -0.40 0.05 8 1 -0.08 0.06 -0.08 -0.20 0.03 0.33 -0.02 0.06 -0.18 9 1 0.03 -0.13 -0.33 -0.31 -0.04 0.53 -0.08 -0.09 0.02 10 6 0.10 -0.07 0.04 0.02 0.01 0.00 0.05 0.11 0.05 11 6 0.06 0.11 0.02 0.00 0.03 0.00 0.06 -0.04 0.06 12 1 -0.25 0.07 0.10 0.22 0.00 -0.42 -0.10 0.04 0.12 13 1 -0.21 -0.10 0.26 0.16 0.01 -0.32 -0.01 -0.03 -0.11 14 1 -0.05 0.17 0.29 0.03 0.06 0.10 -0.23 -0.12 -0.20 15 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 0.17 0.38 -0.02 16 1 0.03 -0.09 0.35 -0.10 -0.02 0.02 -0.42 -0.05 -0.18 17 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 0.01 -0.02 0.00 18 8 0.19 -0.09 0.06 0.04 -0.02 0.01 -0.01 0.01 0.00 19 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 955.6283 962.5816 985.6924 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8310 0.8256 0.9627 IR Inten -- 3.0130 1.4722 3.7755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 -0.04 -0.08 0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 0.03 0.01 -0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 -0.03 0.01 0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 0.03 -0.08 0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 0.03 0.02 -0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.26 -0.27 0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 8 1 -0.10 0.11 0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 9 1 0.04 -0.08 -0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 10 6 0.02 0.08 0.03 0.00 0.01 0.00 0.01 0.01 0.00 11 6 -0.06 0.06 -0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 12 1 0.21 -0.06 -0.17 -0.23 -0.03 0.55 -0.13 -0.01 0.27 13 1 -0.10 0.15 0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 14 1 0.34 0.14 0.21 0.20 0.10 0.17 0.04 0.01 0.01 15 1 -0.21 -0.45 0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 16 1 -0.30 -0.03 -0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 17 8 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 18 8 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 19 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1040.5385 1058.0265 1106.3798 Red. masses -- 1.3834 1.2669 1.7928 Frc consts -- 0.8825 0.8356 1.2930 IR Inten -- 122.4805 19.8610 4.0098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 5 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 -0.13 0.05 7 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 0.06 -0.02 -0.02 8 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 -0.07 0.29 -0.03 9 1 -0.07 -0.02 0.07 0.01 0.00 0.01 -0.53 -0.07 -0.28 10 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 0.02 0.01 11 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 0.01 -0.01 0.01 12 1 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.49 -0.18 -0.27 13 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.04 -0.34 0.02 14 1 -0.06 0.04 0.11 -0.38 0.10 0.47 -0.05 -0.02 -0.02 15 1 -0.07 0.02 0.10 -0.43 0.16 0.56 0.02 0.05 0.01 16 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 -0.05 0.00 -0.05 17 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 18 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 19 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9223 1178.5792 1194.4473 Red. masses -- 1.3699 11.5608 1.0587 Frc consts -- 1.0990 9.4614 0.8900 IR Inten -- 11.9671 266.7219 1.8178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 3 6 0.02 0.08 0.02 0.01 0.02 0.01 0.01 0.04 0.01 4 6 -0.05 0.06 -0.04 0.00 0.04 0.01 0.03 -0.03 0.01 5 6 0.01 -0.07 0.01 0.00 -0.04 0.00 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.05 -0.01 -0.11 -0.12 0.20 -0.03 0.03 -0.01 8 1 -0.34 0.45 -0.17 -0.13 0.19 -0.07 -0.36 0.48 -0.18 9 1 0.29 0.02 0.15 0.11 0.02 0.06 0.24 0.08 0.12 10 6 0.01 -0.05 0.00 0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 0.04 -0.05 -0.06 -0.01 0.00 0.00 12 1 -0.28 -0.13 -0.15 -0.18 -0.07 -0.10 0.27 0.05 0.14 13 1 0.13 0.53 0.07 0.05 0.21 0.02 -0.14 -0.63 -0.08 14 1 -0.16 -0.07 -0.08 -0.18 -0.02 0.14 0.03 0.00 0.01 15 1 0.02 0.05 -0.01 -0.19 0.09 0.24 0.00 -0.04 -0.01 16 1 0.18 0.01 0.07 0.03 0.01 0.25 0.02 0.01 0.00 17 8 0.00 0.01 0.00 0.11 -0.30 -0.01 0.00 0.00 0.00 18 8 -0.02 0.01 -0.01 0.47 -0.18 0.16 0.00 0.00 0.00 19 16 0.01 -0.01 0.00 -0.29 0.24 -0.07 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4444 1301.9248 1322.5873 Red. masses -- 1.3233 1.1477 1.2030 Frc consts -- 1.2604 1.1461 1.2398 IR Inten -- 1.0007 27.1133 23.0226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 -0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 -0.01 0.03 0.02 0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 0.05 -0.03 0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 0.03 -0.04 0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 -0.03 0.03 -0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.06 0.01 7 1 0.11 -0.13 0.01 -0.33 0.51 -0.10 0.11 -0.16 0.02 8 1 0.05 -0.05 0.03 -0.13 0.15 -0.06 -0.08 0.14 -0.04 9 1 0.60 0.19 0.30 -0.06 -0.01 -0.03 0.07 0.05 0.04 10 6 -0.01 0.03 0.00 0.03 0.00 0.01 -0.02 0.02 0.00 11 6 -0.01 0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 12 1 -0.57 -0.11 -0.29 -0.12 0.00 -0.06 0.21 0.05 0.11 13 1 -0.03 -0.08 -0.02 0.02 0.16 0.01 0.08 0.23 0.04 14 1 0.10 0.04 0.03 0.15 0.04 0.09 0.52 0.14 0.33 15 1 -0.01 -0.08 -0.01 0.01 0.09 0.01 0.12 0.61 -0.01 16 1 -0.05 0.01 0.00 -0.57 -0.16 -0.36 0.10 0.04 0.07 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.6702 1382.1878 1448.1080 Red. masses -- 1.9050 1.9546 6.5208 Frc consts -- 2.0749 2.2001 8.0566 IR Inten -- 7.2076 14.5355 16.7532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 8 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 9 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 10 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 11 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 12 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 13 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 14 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 15 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 16 1 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 17 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1572.7688 1651.1174 1658.7953 Red. masses -- 8.3361 9.6258 9.8551 Frc consts -- 12.1491 15.4612 15.9771 IR Inten -- 140.3628 98.4518 18.0159 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 8 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 9 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 10 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 0.18 -0.06 0.08 11 6 -0.15 -0.24 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 12 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 13 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 14 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 15 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 16 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 17 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.2575 2707.7627 2709.9446 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0368 4.7355 4.7332 IR Inten -- 48.6855 34.7730 63.6457 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.01 0.01 0.07 0.06 0.07 0.49 0.40 0.53 8 1 -0.02 0.27 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 9 1 0.04 0.18 0.02 0.00 -0.01 0.00 0.01 -0.05 0.01 10 6 -0.02 0.01 -0.01 0.00 -0.01 -0.01 -0.03 -0.07 -0.04 11 6 0.01 0.02 0.01 0.05 -0.05 0.05 -0.01 0.01 -0.01 12 1 -0.11 0.14 -0.05 0.01 -0.05 0.00 0.00 0.00 0.00 13 1 -0.09 0.25 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 0.02 0.00 -0.03 0.59 -0.14 0.00 -0.09 0.02 15 1 0.01 0.01 -0.01 -0.59 0.08 -0.49 0.08 -0.01 0.07 16 1 0.00 0.02 0.00 -0.02 0.08 0.00 -0.16 0.52 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.8966 2746.8356 2756.4947 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5906 50.2000 71.8677 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 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 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 8 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 9 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 13 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 15 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 16 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.2269 2765.5663 2776.0122 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1261 209.4492 111.9603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 6 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 7 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 8 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 9 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 10 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 11 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 12 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 13 1 0.18 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 14 1 -0.07 0.69 -0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 15 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 16 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 16 and mass 31.97207 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.264102612.382943048.92530 X 0.99981 0.00227 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01138 0.69084 0.59193 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.5 (Joules/Mol) 82.76780 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.06 138.11 155.03 227.81 314.02 (Kelvin) 344.26 419.79 437.29 500.72 603.78 628.10 644.93 704.12 803.15 1017.99 1025.39 1075.42 1170.86 1183.22 1230.86 1285.42 1291.80 1360.32 1374.93 1384.94 1418.19 1497.10 1522.26 1591.83 1678.94 1695.71 1718.54 1829.32 1873.18 1902.91 1956.26 1988.66 2083.50 2262.86 2375.59 2386.63 2495.21 3895.86 3899.00 3947.85 3952.08 3965.98 3972.78 3979.03 3994.06 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095804 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092076 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.482 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.869 Vibration 1 0.597 1.970 4.267 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857847D-44 -44.066590 -101.467073 Total V=0 0.400457D+17 16.602556 38.228799 Vib (Bot) 0.104712D-57 -57.980002 -133.503889 Vib (Bot) 1 0.312322D+01 0.494603 1.138865 Vib (Bot) 2 0.213957D+01 0.330327 0.760606 Vib (Bot) 3 0.190170D+01 0.279143 0.642750 Vib (Bot) 4 0.127747D+01 0.106352 0.244884 Vib (Bot) 5 0.906941D+00 -0.042421 -0.097678 Vib (Bot) 6 0.819756D+00 -0.086315 -0.198748 Vib (Bot) 7 0.654795D+00 -0.183895 -0.423433 Vib (Bot) 8 0.624322D+00 -0.204591 -0.471089 Vib (Bot) 9 0.530823D+00 -0.275050 -0.633326 Vib (Bot) 10 0.418536D+00 -0.378268 -0.870994 Vib (Bot) 11 0.397074D+00 -0.401129 -0.923633 Vib (Bot) 12 0.383116D+00 -0.416670 -0.959417 Vib (Bot) 13 0.338985D+00 -0.469820 -1.081800 Vib (Bot) 14 0.278908D+00 -0.554539 -1.276873 Vib (V=0) 0.488814D+03 2.689144 6.191983 Vib (V=0) 1 0.366299D+01 0.563836 1.298280 Vib (V=0) 2 0.269722D+01 0.430916 0.992221 Vib (V=0) 3 0.246634D+01 0.392052 0.902734 Vib (V=0) 4 0.187184D+01 0.272268 0.626920 Vib (V=0) 5 0.153564D+01 0.186288 0.428945 Vib (V=0) 6 0.146021D+01 0.164415 0.378579 Vib (V=0) 7 0.132387D+01 0.121844 0.280557 Vib (V=0) 8 0.129986D+01 0.113897 0.262258 Vib (V=0) 9 0.122923D+01 0.089632 0.206386 Vib (V=0) 10 0.115205D+01 0.061472 0.141545 Vib (V=0) 11 0.113849D+01 0.056329 0.129702 Vib (V=0) 12 0.112990D+01 0.053041 0.122132 Vib (V=0) 13 0.110408D+01 0.043000 0.099011 Vib (V=0) 14 0.107253D+01 0.030409 0.070020 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956970D+06 5.980898 13.771527 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004369 -0.000003575 0.000002127 2 6 -0.000005478 0.000000605 -0.000005322 3 6 -0.000001436 -0.000002203 -0.000004896 4 6 -0.000018556 -0.000007868 -0.000000143 5 6 -0.000005309 -0.000002206 -0.000000724 6 6 0.000003476 0.000003154 0.000001303 7 1 0.000000006 0.000008293 -0.000000250 8 1 0.000000479 -0.000000107 0.000000320 9 1 -0.000000856 -0.000000211 0.000000657 10 6 -0.000005155 -0.000008751 0.000008069 11 6 0.000023486 0.000018396 -0.000004269 12 1 0.000000092 -0.000000250 -0.000000945 13 1 0.000000267 0.000000414 -0.000000639 14 1 -0.000001567 0.000002351 0.000005322 15 1 0.000000422 -0.000001242 -0.000000962 16 1 0.000009666 0.000004521 -0.000006670 17 8 -0.000018813 0.000033736 0.000012775 18 8 0.000002097 -0.000000779 -0.000000436 19 16 0.000012807 -0.000044278 -0.000005318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044278 RMS 0.000010043 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039759 RMS 0.000005487 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02670 0.00293 0.00636 0.00849 0.01084 Eigenvalues --- 0.01255 0.01589 0.01883 0.02046 0.02171 Eigenvalues --- 0.02279 0.02373 0.02423 0.02886 0.03047 Eigenvalues --- 0.03226 0.03927 0.04592 0.04706 0.05516 Eigenvalues --- 0.05718 0.05927 0.06532 0.07017 0.10319 Eigenvalues --- 0.10940 0.11007 0.11114 0.11246 0.14342 Eigenvalues --- 0.14807 0.15019 0.16421 0.25915 0.25980 Eigenvalues --- 0.26167 0.26246 0.27269 0.27556 0.27791 Eigenvalues --- 0.28035 0.32284 0.36420 0.39746 0.42078 Eigenvalues --- 0.44614 0.51095 0.61548 0.63330 0.64079 Eigenvalues --- 0.70797 Eigenvectors required to have negative eigenvalues: R18 R15 D28 D20 D31 1 0.71391 0.48735 0.21611 -0.19369 0.18161 D17 A30 R19 A23 R9 1 -0.16441 -0.14181 -0.10596 -0.09746 -0.08543 Angle between quadratic step and forces= 69.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015874 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 -0.00001 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75781 0.00001 0.00000 0.00004 0.00004 2.75785 R7 2.59241 0.00001 0.00000 0.00000 0.00000 2.59240 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58990 0.00002 0.00000 0.00003 0.00003 2.58993 R10 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05046 0.00000 0.00000 0.00003 0.00003 2.05049 R14 2.04583 0.00000 0.00000 -0.00002 -0.00002 2.04580 R15 4.43925 -0.00001 0.00000 -0.00003 -0.00003 4.43921 R16 2.04805 0.00000 0.00000 -0.00001 -0.00001 2.04805 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 3.92584 -0.00001 0.00000 0.00018 0.00018 3.92602 R19 2.74745 0.00004 0.00000 0.00008 0.00008 2.74753 R20 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 -0.00001 -0.00001 2.12249 A5 2.11845 0.00000 0.00000 0.00001 0.00001 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05096 0.00000 0.00000 0.00001 0.00001 2.05097 A8 2.10299 0.00000 0.00000 0.00004 0.00004 2.10303 A9 2.12257 0.00000 0.00000 -0.00005 -0.00005 2.12252 A10 2.06226 0.00000 0.00000 -0.00001 -0.00001 2.06225 A11 2.11018 0.00000 0.00000 -0.00002 -0.00002 2.11016 A12 2.10296 0.00000 0.00000 0.00002 0.00002 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A17 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12717 0.00000 0.00000 -0.00001 -0.00001 2.12717 A19 2.14675 0.00000 0.00000 -0.00011 -0.00011 2.14664 A20 2.12624 0.00001 0.00000 0.00014 0.00014 2.12638 A21 1.71907 0.00000 0.00000 -0.00004 -0.00004 1.71902 A22 1.94792 0.00000 0.00000 0.00006 0.00006 1.94797 A23 1.50465 0.00000 0.00000 0.00008 0.00008 1.50473 A24 1.81150 -0.00001 0.00000 -0.00028 -0.00028 1.81122 A25 2.13120 0.00000 0.00000 0.00002 0.00002 2.13122 A26 2.16440 0.00000 0.00000 -0.00002 -0.00002 2.16438 A27 1.67309 0.00000 0.00000 -0.00004 -0.00004 1.67305 A28 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A29 1.72881 0.00001 0.00000 0.00021 0.00021 1.72903 A30 1.43305 0.00000 0.00000 -0.00016 -0.00016 1.43289 A31 2.12814 0.00000 0.00000 0.00010 0.00010 2.12823 A32 1.68600 -0.00001 0.00000 -0.00013 -0.00013 1.68587 A33 1.73553 0.00000 0.00000 0.00007 0.00007 1.73560 A34 2.24697 0.00000 0.00000 0.00000 0.00000 2.24697 D1 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D2 3.14137 0.00000 0.00000 -0.00003 -0.00003 3.14134 D3 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00110 0.00000 0.00000 -0.00003 -0.00003 -0.00113 D5 -0.00483 0.00000 0.00000 -0.00001 -0.00001 -0.00484 D6 3.13482 0.00000 0.00000 -0.00001 -0.00001 3.13481 D7 3.13760 0.00000 0.00000 -0.00001 -0.00001 3.13759 D8 -0.00593 0.00000 0.00000 -0.00002 -0.00002 -0.00595 D9 -0.01002 0.00000 0.00000 -0.00002 -0.00002 -0.01004 D10 -3.02978 0.00000 0.00000 -0.00005 -0.00005 -3.02983 D11 -3.13211 0.00000 0.00000 0.00001 0.00001 -3.13211 D12 0.13132 0.00000 0.00000 -0.00003 -0.00003 0.13130 D13 -0.01413 0.00000 0.00000 0.00005 0.00005 -0.01407 D14 -3.02260 0.00000 0.00000 0.00011 0.00011 -3.02249 D15 3.00417 0.00000 0.00000 0.00009 0.00009 3.00427 D16 -0.00430 0.00000 0.00000 0.00015 0.00015 -0.00415 D17 -2.77206 0.00000 0.00000 -0.00019 -0.00019 -2.77225 D18 -0.03367 0.00000 0.00000 0.00009 0.00009 -0.03359 D19 1.92301 0.00000 0.00000 -0.00024 -0.00024 1.92277 D20 0.49645 0.00000 0.00000 -0.00023 -0.00023 0.49622 D21 -3.04834 0.00000 0.00000 0.00005 0.00005 -3.04830 D22 -1.09166 -0.00001 0.00000 -0.00027 -0.00027 -1.09194 D23 0.02960 0.00000 0.00000 -0.00007 -0.00007 0.02953 D24 -3.12320 0.00000 0.00000 -0.00002 -0.00002 -3.12322 D25 3.03865 0.00000 0.00000 -0.00013 -0.00013 3.03852 D26 -0.11415 0.00000 0.00000 -0.00008 -0.00008 -0.11423 D27 2.90369 0.00000 0.00000 0.00011 0.00011 2.90380 D28 -0.39439 0.00000 0.00000 0.00011 0.00011 -0.39428 D29 1.07901 0.00000 0.00000 -0.00012 -0.00012 1.07889 D30 -0.10169 0.00000 0.00000 0.00017 0.00017 -0.10151 D31 2.88342 0.00000 0.00000 0.00017 0.00017 2.88359 D32 -1.92637 0.00000 0.00000 -0.00006 -0.00006 -1.92643 D33 -0.02047 0.00000 0.00000 0.00004 0.00004 -0.02043 D34 3.12314 0.00000 0.00000 0.00005 0.00005 3.12319 D35 3.13281 0.00000 0.00000 0.00000 0.00000 3.13280 D36 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D37 0.88389 0.00000 0.00000 0.00024 0.00024 0.88413 D38 -3.11051 0.00000 0.00000 0.00022 0.00022 -3.11029 D39 -1.25971 0.00001 0.00000 0.00034 0.00034 -1.25937 D40 1.02907 0.00000 0.00000 0.00032 0.00032 1.02939 D41 3.08039 0.00001 0.00000 0.00027 0.00027 3.08066 D42 -0.91401 0.00000 0.00000 0.00025 0.00025 -0.91376 D43 -0.98859 0.00000 0.00000 0.00014 0.00014 -0.98845 D44 3.13253 0.00000 0.00000 0.00008 0.00008 3.13261 D45 1.16869 0.00000 0.00000 0.00012 0.00012 1.16881 D46 0.05996 0.00000 0.00000 -0.00018 -0.00018 0.05978 D47 -1.82026 0.00000 0.00000 -0.00016 -0.00016 -1.82042 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000672 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-1.064845D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0826 -DE/DX = 0.0 ! ! R15 R(10,19) 2.3491 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0839 -DE/DX = 0.0 ! ! R18 R(11,17) 2.0775 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4539 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.646 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6099 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3783 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0021 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5116 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4923 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6142 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1589 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9041 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4909 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6887 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.999 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1824 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9395 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.878 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9999 -DE/DX = 0.0 ! ! A20 A(3,10,16) 121.8248 -DE/DX = 0.0 ! ! A21 A(3,10,19) 98.4953 -DE/DX = 0.0 ! ! A22 A(7,10,16) 111.6074 -DE/DX = 0.0 ! ! A23 A(7,10,19) 86.2103 -DE/DX = 0.0 ! ! A24 A(16,10,19) 103.7914 -DE/DX = 0.0 ! ! A25 A(4,11,14) 122.1086 -DE/DX = 0.0 ! ! A26 A(4,11,15) 124.0108 -DE/DX = 0.0 ! ! A27 A(4,11,17) 95.861 -DE/DX = 0.0 ! ! A28 A(14,11,15) 113.3441 -DE/DX = 0.0 ! ! A29 A(14,11,17) 99.0537 -DE/DX = 0.0 ! ! A30 A(15,11,17) 82.1078 -DE/DX = 0.0 ! ! A31 A(11,17,19) 121.9333 -DE/DX = 0.0 ! ! A32 A(10,19,17) 96.6008 -DE/DX = 0.0 ! ! A33 A(10,19,18) 99.4388 -DE/DX = 0.0 ! ! A34 A(17,19,18) 128.7418 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1534 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9871 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8968 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0631 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.277 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.612 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7713 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3397 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5744 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5933 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4568 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5242 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8093 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1823 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1264 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2465 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -158.8275 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -1.9294 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 110.1803 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 28.4446 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -174.6573 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) -62.5476 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.696 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -178.946 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 174.1017 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -6.5403 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 166.3692 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -22.5966 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 61.8226 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -5.8262 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 165.2079 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -110.3729 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.173 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 178.9425 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.4966 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.388 -DE/DX = 0.0 ! ! D37 D(3,10,19,17) 50.6432 -DE/DX = 0.0 ! ! D38 D(3,10,19,18) -178.219 -DE/DX = 0.0 ! ! D39 D(7,10,19,17) -72.1762 -DE/DX = 0.0 ! ! D40 D(7,10,19,18) 58.9616 -DE/DX = 0.0 ! ! D41 D(16,10,19,17) 176.4932 -DE/DX = 0.0 ! ! D42 D(16,10,19,18) -52.369 -DE/DX = 0.0 ! ! D43 D(4,11,17,19) -56.6421 -DE/DX = 0.0 ! ! D44 D(14,11,17,19) 179.4805 -DE/DX = 0.0 ! ! D45 D(15,11,17,19) 66.9609 -DE/DX = 0.0 ! ! D46 D(11,17,19,10) 3.4353 -DE/DX = 0.0 ! ! 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KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 10:18:27 2018.