Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1848. 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 16-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investiga tion\option 1 towards rest of molecule TS IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=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=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=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; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.61956 0.12149 -0.43759 O -1.88478 1.50935 -0.63202 O -0.7945 -0.81616 -1.21544 C 0.77486 0.80127 0.68234 C 1.41999 -0.00253 -0.38952 H -0.82138 0.69756 2.18107 C -0.27007 0.09672 1.45713 C 0.9052 -1.39061 -0.53629 C 0.39665 -2.05558 0.57692 C -0.21565 -1.28348 1.58549 H 1.19818 -1.93953 -1.43331 H 0.33383 -3.13796 0.59971 H -0.74532 -1.78523 2.39587 C 2.40587 0.44845 -1.17705 H 2.86274 -0.14204 -1.95829 H 2.82489 1.44231 -1.09681 C 1.11279 2.06997 0.95717 H 0.64183 2.654 1.73408 H 1.87459 2.61626 0.42165 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.619561 0.121486 -0.437588 2 8 0 -1.884778 1.509348 -0.632023 3 8 0 -0.794504 -0.816158 -1.215436 4 6 0 0.774864 0.801274 0.682336 5 6 0 1.419989 -0.002532 -0.389520 6 1 0 -0.821383 0.697561 2.181075 7 6 0 -0.270073 0.096720 1.457132 8 6 0 0.905200 -1.390605 -0.536290 9 6 0 0.396654 -2.055576 0.576915 10 6 0 -0.215652 -1.283482 1.585492 11 1 0 1.198180 -1.939533 -1.433310 12 1 0 0.333833 -3.137955 0.599705 13 1 0 -0.745322 -1.785233 2.395869 14 6 0 2.405874 0.448452 -1.177046 15 1 0 2.862740 -0.142037 -1.958292 16 1 0 2.824893 1.442311 -1.096809 17 6 0 1.112790 2.069971 0.957167 18 1 0 0.641829 2.654000 1.734078 19 1 0 1.874586 2.616263 0.421652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426291 0.000000 3 O 1.471374 2.633827 0.000000 4 C 2.729398 3.050017 2.946276 0.000000 5 C 3.042459 3.642262 2.499621 1.486999 0.000000 6 H 2.797561 3.115016 3.718650 2.192026 3.481643 7 C 2.326305 2.994555 2.872454 1.479391 2.505251 8 C 2.944585 4.025279 1.918391 2.511249 1.487715 9 C 3.135911 4.401721 2.483453 2.883704 2.489217 10 C 2.835092 3.937417 2.898044 2.478512 2.866501 11 H 3.630279 4.694835 2.297875 3.488148 2.211486 12 H 3.938995 5.294980 3.155729 3.964702 3.462539 13 H 3.525386 4.617440 3.739392 3.455022 3.952845 14 C 4.105829 4.453341 3.441385 2.498395 1.339982 15 H 4.740570 5.198556 3.792322 3.495995 2.135893 16 H 4.683196 4.733024 4.267879 2.789069 2.135787 17 C 3.634237 3.438784 4.085060 1.341387 2.490624 18 H 4.030341 3.645875 4.775425 2.134585 3.488891 19 H 4.378501 4.058116 4.646032 2.138114 2.778983 6 7 8 9 10 6 H 0.000000 7 C 1.090434 0.000000 8 C 3.837395 2.750842 0.000000 9 C 3.411262 2.419026 1.392850 0.000000 10 C 2.155495 1.387226 2.402029 1.410062 0.000000 11 H 4.908837 3.828413 1.091698 2.167237 3.397424 12 H 4.306558 3.400442 2.161059 1.084440 2.170894 13 H 2.493228 2.156116 3.387847 2.164668 1.090420 14 C 4.664142 3.771379 2.458602 3.658347 4.183732 15 H 5.604645 4.640759 2.722678 4.021254 4.830921 16 H 4.959285 4.232262 3.467682 4.575250 4.885652 17 C 2.668798 2.460893 3.774797 4.204471 3.661311 18 H 2.483636 2.729092 4.645725 4.855846 4.032507 19 H 3.747697 3.466970 4.232299 4.902496 4.575110 11 12 13 14 15 11 H 0.000000 12 H 2.513257 0.000000 13 H 4.296932 2.494121 0.000000 14 C 2.688246 4.506941 5.261664 0.000000 15 H 2.505466 4.681265 5.888711 1.080624 0.000000 16 H 3.767797 5.482917 5.946619 1.081559 1.803814 17 C 4.668811 5.277977 4.514980 2.975946 4.056502 18 H 5.607354 5.910026 4.697760 4.055976 5.136523 19 H 4.965248 5.959585 5.489501 2.745452 3.774758 16 17 18 19 16 H 0.000000 17 C 2.746647 0.000000 18 H 3.774636 1.080039 0.000000 19 H 2.141721 1.079604 1.800993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2954467 1.1018044 0.9363937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5511824712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953556768127E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0003 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=1.40D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.31D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.41D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=6.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. ********************************************************************** Alpha occ. eigenvalues -- -1.16843 -1.10719 -1.07138 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84809 -0.77212 -0.74852 -0.71660 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60122 -0.58667 -0.54653 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51870 -0.51035 -0.49100 Alpha occ. eigenvalues -- -0.47188 -0.45399 -0.44351 -0.43331 -0.42623 Alpha occ. eigenvalues -- -0.40270 -0.36914 -0.35008 -0.30768 Alpha virt. eigenvalues -- -0.03078 -0.01504 0.02236 0.02837 0.04468 Alpha virt. eigenvalues -- 0.08418 0.10161 0.13393 0.13872 0.15206 Alpha virt. eigenvalues -- 0.16633 0.17306 0.18841 0.19593 0.20802 Alpha virt. eigenvalues -- 0.20988 0.21169 0.21468 0.21973 0.22277 Alpha virt. eigenvalues -- 0.22700 0.22840 0.23893 0.27513 0.28511 Alpha virt. eigenvalues -- 0.29050 0.29779 0.32666 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.830091 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.612365 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.610722 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930618 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.021813 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832253 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.345546 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.877598 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.339587 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.005836 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856806 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833291 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.863378 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319895 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843397 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838876 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.357904 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838980 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841046 Mulliken charges: 1 1 S 1.169909 2 O -0.612365 3 O -0.610722 4 C 0.069382 5 C -0.021813 6 H 0.167747 7 C -0.345546 8 C 0.122402 9 C -0.339587 10 C -0.005836 11 H 0.143194 12 H 0.166709 13 H 0.136622 14 C -0.319895 15 H 0.156603 16 H 0.161124 17 C -0.357904 18 H 0.161020 19 H 0.158954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.169909 2 O -0.612365 3 O -0.610722 4 C 0.069382 5 C -0.021813 7 C -0.177799 8 C 0.265596 9 C -0.172878 10 C 0.130786 14 C -0.002167 17 C -0.037929 APT charges: 1 1 S 1.169909 2 O -0.612365 3 O -0.610722 4 C 0.069382 5 C -0.021813 6 H 0.167747 7 C -0.345546 8 C 0.122402 9 C -0.339587 10 C -0.005836 11 H 0.143194 12 H 0.166709 13 H 0.136622 14 C -0.319895 15 H 0.156603 16 H 0.161124 17 C -0.357904 18 H 0.161020 19 H 0.158954 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.169909 2 O -0.612365 3 O -0.610722 4 C 0.069382 5 C -0.021813 7 C -0.177799 8 C 0.265596 9 C -0.172878 10 C 0.130786 14 C -0.002167 17 C -0.037929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6184 Y= -1.0750 Z= 1.4849 Tot= 1.9346 N-N= 3.495511824712D+02 E-N=-6.274359207400D+02 KE=-3.453929317854D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.749 -17.962 123.312 -17.814 5.496 75.187 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000130069 0.000016673 -0.000033142 2 8 0.000013219 -0.000010461 0.000004009 3 8 0.000061488 0.000031572 0.000031892 4 6 -0.000000852 -0.000004641 -0.000024402 5 6 -0.000064329 0.000001193 -0.000031237 6 1 -0.000004095 0.000006943 -0.000005858 7 6 0.000043118 -0.000052760 0.000018453 8 6 0.000094877 -0.000058154 0.000098598 9 6 -0.000006015 0.000024821 -0.000080600 10 6 -0.000004732 0.000054873 0.000010633 11 1 -0.000017921 0.000006785 -0.000008910 12 1 -0.000001556 -0.000000269 0.000001332 13 1 0.000001601 -0.000001726 0.000001816 14 6 0.000002924 -0.000004703 0.000005013 15 1 -0.000001465 0.000000700 -0.000001406 16 1 0.000001702 -0.000000296 0.000001751 17 6 0.000012373 -0.000010542 0.000012566 18 1 -0.000000152 0.000000127 -0.000001026 19 1 -0.000000115 -0.000000137 0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130069 RMS 0.000034680 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3052 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.568007 0.122977 -0.414265 2 8 0 -1.834545 1.511325 -0.615728 3 8 0 -0.727357 -0.820614 -1.191441 4 6 0 0.822219 0.804660 0.698779 5 6 0 1.466778 0.001836 -0.374025 6 1 0 -0.779184 0.699136 2.190772 7 6 0 -0.235013 0.101867 1.458551 8 6 0 0.929214 -1.378297 -0.532586 9 6 0 0.440766 -2.052085 0.597068 10 6 0 -0.166670 -1.284657 1.599572 11 1 0 1.229893 -1.932913 -1.424296 12 1 0 0.396540 -3.135091 0.620216 13 1 0 -0.685898 -1.779510 2.421030 14 6 0 2.454694 0.449826 -1.159959 15 1 0 2.908908 -0.139874 -1.943366 16 1 0 2.878764 1.441503 -1.075401 17 6 0 1.161318 2.072587 0.974758 18 1 0 0.688983 2.656813 1.750588 19 1 0 1.925161 2.618059 0.441664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427985 0.000000 3 O 1.483596 2.644853 0.000000 4 C 2.723369 3.047244 2.935240 0.000000 5 C 3.037469 3.638092 2.481698 1.486907 0.000000 6 H 2.782162 3.106426 3.708328 2.191271 3.479764 7 C 2.298861 2.974510 2.848830 1.479497 2.502886 8 C 2.916151 3.999399 1.867974 2.508587 1.489592 9 C 3.128715 4.398387 2.465725 2.883894 2.492853 10 C 2.828555 3.937877 2.884348 2.480841 2.866758 11 H 3.615949 4.680527 2.263240 3.488259 2.214145 12 H 3.942664 5.300423 3.146752 3.963460 3.460381 13 H 3.526539 4.622865 3.737800 3.452318 3.952157 14 C 4.104268 4.452026 3.426435 2.499157 1.339539 15 H 4.738144 5.195135 3.775079 3.496762 2.136036 16 H 4.685017 4.736186 4.258491 2.789742 2.135011 17 C 3.630369 3.438001 4.078005 1.341190 2.490086 18 H 4.025037 3.644144 4.770121 2.134133 3.488244 19 H 4.377246 4.059351 4.639759 2.137991 2.778505 6 7 8 9 10 6 H 0.000000 7 C 1.090413 0.000000 8 C 3.827667 2.740609 0.000000 9 C 3.405494 2.416266 1.403100 0.000000 10 C 2.158732 1.395352 2.399131 1.401049 0.000000 11 H 4.902325 3.820614 1.092316 2.173209 3.393288 12 H 4.307003 3.402876 2.167722 1.084156 2.168052 13 H 2.491066 2.160843 3.390193 2.161136 1.090537 14 C 4.663423 3.769906 2.462259 3.660957 4.182701 15 H 5.603308 4.638504 2.728220 4.025181 4.829298 16 H 4.959796 4.232156 3.470831 4.576696 4.884884 17 C 2.670319 2.463237 3.772872 4.204137 3.664018 18 H 2.486317 2.732545 4.642490 4.854477 4.036103 19 H 3.749017 3.468665 4.232250 4.902839 4.576866 11 12 13 14 15 11 H 0.000000 12 H 2.513910 0.000000 13 H 4.298875 2.500441 0.000000 14 C 2.692110 4.500739 5.258967 0.000000 15 H 2.510680 4.674963 5.887189 1.080640 0.000000 16 H 3.771894 5.475561 5.941950 1.081855 1.804169 17 C 4.669496 5.275462 4.510273 2.977111 4.057647 18 H 5.606965 5.908419 4.692627 4.057069 5.137589 19 H 4.967550 5.955444 5.483989 2.747151 3.776549 16 17 18 19 16 H 0.000000 17 C 2.747915 0.000000 18 H 3.776021 1.079969 0.000000 19 H 2.143625 1.079437 1.800811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2978151 1.1075320 0.9394157 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8846340087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.090614 0.004635 0.031536 Rot= 1.000000 0.000007 -0.000038 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.908876347199E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0003 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=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.29D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.13D-06 Max=9.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001488058 -0.000026140 0.004262851 2 8 0.000654354 -0.000036891 -0.000074189 3 8 0.006123760 -0.002614368 0.001609145 4 6 -0.000021718 0.000186060 0.000028944 5 6 -0.000086164 0.000348858 -0.000244720 6 1 -0.000063525 -0.000018591 -0.000098433 7 6 -0.002819328 0.000983802 -0.003479002 8 6 -0.005253018 0.002504782 -0.003159185 9 6 -0.001050013 0.000039163 0.001184376 10 6 0.000254185 -0.001304053 -0.000529289 11 1 -0.000188061 0.000038563 -0.000108926 12 1 0.000314844 0.000081036 0.000073065 13 1 0.000279897 0.000106341 0.000124603 14 6 0.000152237 -0.000221902 0.000121973 15 1 -0.000029715 -0.000001347 -0.000021163 16 1 0.000087499 -0.000065140 0.000069256 17 6 0.000129627 0.000000448 0.000193431 18 1 -0.000011247 0.000006466 -0.000001071 19 1 0.000038326 -0.000007088 0.000048335 ------------------------------------------------------------------- Cartesian Forces: Max 0.006123760 RMS 0.001555041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006187 at pt 44 Maximum DWI gradient std dev = 0.036251319 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 0.30508 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.565320 0.122500 -0.407452 2 8 0 -1.832460 1.511506 -0.616008 3 8 0 -0.707588 -0.828669 -1.185789 4 6 0 0.822322 0.805375 0.698953 5 6 0 1.466446 0.003510 -0.374758 6 1 0 -0.782655 0.698108 2.185506 7 6 0 -0.247453 0.105060 1.443254 8 6 0 0.905571 -1.367918 -0.545734 9 6 0 0.436633 -2.051412 0.601446 10 6 0 -0.165577 -1.289189 1.597200 11 1 0 1.218373 -1.930042 -1.429649 12 1 0 0.412753 -3.134645 0.624307 13 1 0 -0.673315 -1.775761 2.430527 14 6 0 2.455539 0.449009 -1.159649 15 1 0 2.907545 -0.139943 -1.944911 16 1 0 2.883527 1.438998 -1.071749 17 6 0 1.161973 2.072771 0.975515 18 1 0 0.688399 2.657143 1.750393 19 1 0 1.927133 2.617786 0.444167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429753 0.000000 3 O 1.498745 2.658271 0.000000 4 C 2.718692 3.045588 2.926256 0.000000 5 C 3.034277 3.635249 2.465100 1.486855 0.000000 6 H 2.768993 3.100353 3.701664 2.190273 3.477912 7 C 2.272046 2.954809 2.827622 1.479474 2.500586 8 C 2.888905 3.974019 1.817344 2.505869 1.491519 9 C 3.122753 4.396062 2.449194 2.884353 2.497237 10 C 2.823257 3.939629 2.872435 2.483946 2.867610 11 H 3.606489 4.670529 2.231998 3.488597 2.216520 12 H 3.947948 5.307172 3.138333 3.961954 3.457805 13 H 3.528908 4.629375 3.738435 3.449281 3.951456 14 C 4.103623 4.450998 3.411527 2.499760 1.338966 15 H 4.737001 5.192389 3.757631 3.497399 2.136053 16 H 4.686864 4.738511 4.248697 2.790238 2.134137 17 C 3.626883 3.437236 4.072450 1.340949 2.489535 18 H 4.019945 3.642398 4.766637 2.133661 3.487606 19 H 4.375949 4.059847 4.634281 2.137840 2.778004 6 7 8 9 10 6 H 0.000000 7 C 1.090452 0.000000 8 C 3.818146 2.730422 0.000000 9 C 3.399378 2.413915 1.415305 0.000000 10 C 2.162461 1.405110 2.397024 1.391103 0.000000 11 H 4.897002 3.813641 1.093222 2.179724 3.389370 12 H 4.307707 3.406206 2.175589 1.083738 2.164878 13 H 2.488376 2.166461 3.393721 2.157198 1.090405 14 C 4.662404 3.768232 2.465871 3.664634 4.182320 15 H 5.601807 4.636129 2.733774 4.030267 4.828187 16 H 4.959790 4.231745 3.473871 4.579283 4.885010 17 C 2.671208 2.465187 3.770714 4.204157 3.667650 18 H 2.488200 2.735558 4.639018 4.853242 4.040579 19 H 3.749716 3.469984 4.231942 4.903849 4.579670 11 12 13 14 15 11 H 0.000000 12 H 2.513728 0.000000 13 H 4.301540 2.507696 0.000000 14 C 2.695063 4.494225 5.256300 0.000000 15 H 2.514607 4.668309 5.885823 1.080652 0.000000 16 H 3.775084 5.468047 5.937317 1.082117 1.804451 17 C 4.670172 5.272747 4.505168 2.978061 4.058573 18 H 5.606765 5.906680 4.686948 4.057954 5.138441 19 H 4.969534 5.951157 5.478249 2.748642 3.778091 16 17 18 19 16 H 0.000000 17 C 2.748946 0.000000 18 H 3.777162 1.079907 0.000000 19 H 2.145281 1.079278 1.800622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2995989 1.1126173 0.9419434 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1661561552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000198 0.000030 0.000089 Rot= 1.000000 0.000020 -0.000043 -0.000031 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.757080672139E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 1.0002 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=1.39D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.86D-05 Max=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.77D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.23D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.44D-09 Max=7.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003520266 -0.000327995 0.009553950 2 8 0.001398457 0.000119908 -0.000189366 3 8 0.013427062 -0.005806567 0.003355171 4 6 0.000113743 0.000388925 0.000124386 5 6 -0.000034500 0.000794887 -0.000356016 6 1 -0.000146639 -0.000056307 -0.000226117 7 6 -0.006362210 0.001854131 -0.007793683 8 6 -0.012037122 0.005429910 -0.006861696 9 6 -0.002041721 0.000088228 0.002267716 10 6 0.000410627 -0.002466659 -0.000961801 11 1 -0.000433977 0.000114776 -0.000188252 12 1 0.000719941 0.000101200 0.000168655 13 1 0.000595205 0.000213007 0.000349948 14 6 0.000395044 -0.000411269 0.000196406 15 1 -0.000063803 -0.000000030 -0.000057293 16 1 0.000195299 -0.000119720 0.000146076 17 6 0.000285560 0.000072088 0.000380935 18 1 -0.000029679 0.000021259 -0.000007589 19 1 0.000088447 -0.000009772 0.000098571 ------------------------------------------------------------------- Cartesian Forces: Max 0.013427062 RMS 0.003445524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004214 at pt 70 Maximum DWI gradient std dev = 0.011420280 at pt 14 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 0.61013 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.562796 0.122227 -0.400394 2 8 0 -1.830446 1.511855 -0.616303 3 8 0 -0.687956 -0.837265 -1.181156 4 6 0 0.822664 0.806058 0.699248 5 6 0 1.466433 0.005063 -0.375293 6 1 0 -0.785955 0.697051 2.180459 7 6 0 -0.259869 0.108455 1.427979 8 6 0 0.881966 -1.357389 -0.558966 9 6 0 0.432649 -2.050987 0.605895 10 6 0 -0.164679 -1.293858 1.595171 11 1 0 1.208615 -1.927482 -1.434072 12 1 0 0.429752 -3.134056 0.628376 13 1 0 -0.660251 -1.771653 2.440407 14 6 0 2.456369 0.448260 -1.159325 15 1 0 2.906164 -0.139974 -1.946401 16 1 0 2.888059 1.436616 -1.068428 17 6 0 1.162555 2.072986 0.976231 18 1 0 0.687703 2.657606 1.750087 19 1 0 1.928996 2.617565 0.446474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.431544 0.000000 3 O 1.515111 2.672584 0.000000 4 C 2.714269 3.044309 2.918630 0.000000 5 C 3.031598 3.632894 2.449556 1.486832 0.000000 6 H 2.755850 3.094632 3.696511 2.189412 3.476201 7 C 2.245164 2.935189 2.808066 1.479721 2.498519 8 C 2.862040 3.948801 1.767005 2.503422 1.493858 9 C 3.117255 4.394225 2.433605 2.885053 2.501756 10 C 2.818210 3.941753 2.861869 2.487402 2.868877 11 H 3.598682 4.661939 2.202162 3.488875 2.218606 12 H 3.953732 5.314340 3.130324 3.960290 3.454870 13 H 3.531505 4.636190 3.740264 3.446051 3.950655 14 C 4.103164 4.450044 3.397032 2.500261 1.338321 15 H 4.736084 5.189718 3.740256 3.497915 2.135940 16 H 4.688709 4.740714 4.239236 2.790724 2.133260 17 C 3.623272 3.436436 4.067957 1.340654 2.489029 18 H 4.014656 3.640553 4.764321 2.133239 3.487069 19 H 4.374530 4.060234 4.629630 2.137621 2.777487 6 7 8 9 10 6 H 0.000000 7 C 1.090614 0.000000 8 C 3.808823 2.720374 0.000000 9 C 3.393518 2.412176 1.428239 0.000000 10 C 2.166163 1.415449 2.395790 1.381562 0.000000 11 H 4.891964 3.806944 1.094311 2.186056 3.385813 12 H 4.308629 3.410106 2.184222 1.083306 2.162030 13 H 2.485533 2.172585 3.397983 2.153577 1.090094 14 C 4.661408 3.766637 2.469725 3.668471 4.182358 15 H 5.600297 4.633781 2.739426 4.035401 4.827449 16 H 4.959900 4.231490 3.477128 4.582114 4.885638 17 C 2.672088 2.467133 3.768691 4.204410 3.671549 18 H 2.490114 2.738579 4.635693 4.852327 4.045321 19 H 3.750472 3.471328 4.231719 4.905084 4.582817 11 12 13 14 15 11 H 0.000000 12 H 2.513193 0.000000 13 H 4.304478 2.515493 0.000000 14 C 2.697503 4.487320 5.253514 0.000000 15 H 2.517804 4.661183 5.884368 1.080659 0.000000 16 H 3.777748 5.460170 5.932573 1.082343 1.804660 17 C 4.670698 5.269847 4.499743 2.978974 4.059451 18 H 5.606536 5.904924 4.681011 4.058826 5.139265 19 H 4.971202 5.946593 5.472222 2.750018 3.779514 16 17 18 19 16 H 0.000000 17 C 2.750084 0.000000 18 H 3.778414 1.079870 0.000000 19 H 2.146945 1.079185 1.800505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011067 1.1173908 0.9442556 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4242111404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000227 0.000034 0.000099 Rot= 1.000000 0.000025 -0.000044 -0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.487550366597E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 1.0001 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=9.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.80D-05 Max=1.07D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.94D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.23D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.89D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.005157701 -0.000422145 0.015380573 2 8 0.002176203 0.000394249 -0.000336623 3 8 0.020829083 -0.009306425 0.004441402 4 6 0.000352562 0.000574071 0.000206944 5 6 0.000048707 0.001196041 -0.000435045 6 1 -0.000237918 -0.000079496 -0.000359415 7 6 -0.009945070 0.002671521 -0.012210276 8 6 -0.018776187 0.008333581 -0.010421485 9 6 -0.002937191 0.000099142 0.003171419 10 6 0.000447103 -0.003501153 -0.001217282 11 1 -0.000611162 0.000178648 -0.000243267 12 1 0.001173443 0.000127434 0.000264064 13 1 0.000942559 0.000337076 0.000614772 14 6 0.000657590 -0.000592203 0.000293219 15 1 -0.000101861 0.000002703 -0.000093835 16 1 0.000301918 -0.000177806 0.000216770 17 6 0.000437870 0.000138525 0.000596830 18 1 -0.000053384 0.000040336 -0.000019414 19 1 0.000138037 -0.000014097 0.000150648 ------------------------------------------------------------------- Cartesian Forces: Max 0.020829083 RMS 0.005354440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004281 at pt 26 Maximum DWI gradient std dev = 0.006985163 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 0.91522 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.560423 0.122033 -0.392998 2 8 0 -1.828368 1.512299 -0.616648 3 8 0 -0.668375 -0.846125 -1.177321 4 6 0 0.823159 0.806748 0.699499 5 6 0 1.466525 0.006547 -0.375779 6 1 0 -0.789646 0.696082 2.175002 7 6 0 -0.272419 0.111811 1.412551 8 6 0 0.858426 -1.346915 -0.572014 9 6 0 0.428939 -2.050709 0.609988 10 6 0 -0.164052 -1.298259 1.593540 11 1 0 1.200026 -1.924989 -1.437775 12 1 0 0.447645 -3.133186 0.632400 13 1 0 -0.646468 -1.767033 2.450761 14 6 0 2.457219 0.447514 -1.158956 15 1 0 2.904657 -0.139991 -1.947906 16 1 0 2.892660 1.434137 -1.065195 17 6 0 1.163111 2.073182 0.977001 18 1 0 0.686870 2.658191 1.749695 19 1 0 1.930999 2.617275 0.448857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.433406 0.000000 3 O 1.532398 2.687397 0.000000 4 C 2.709954 3.043131 2.911892 0.000000 5 C 3.029199 3.630651 2.434608 1.486763 0.000000 6 H 2.741944 3.088441 3.692043 2.188720 3.474515 7 C 2.217897 2.915475 2.789599 1.480430 2.496625 8 C 2.835610 3.923768 1.717064 2.501250 1.496714 9 C 3.111969 4.392619 2.418594 2.885911 2.506118 10 C 2.813079 3.943871 2.852445 2.490974 2.870457 11 H 3.591927 4.654071 2.173179 3.488890 2.220290 12 H 3.959826 5.321737 3.122697 3.958357 3.451444 13 H 3.534239 4.643264 3.743198 3.442538 3.949640 14 C 4.102935 4.449058 3.382776 2.500611 1.337644 15 H 4.735329 5.186891 3.722766 3.498243 2.135716 16 H 4.690780 4.742933 4.230028 2.791164 2.132409 17 C 3.619602 3.435587 4.064209 1.340310 2.488585 18 H 4.009183 3.638553 4.762807 2.132915 3.486648 19 H 4.373211 4.060679 4.625617 2.137320 2.776988 6 7 8 9 10 6 H 0.000000 7 C 1.090976 0.000000 8 C 3.799483 2.710201 0.000000 9 C 3.388079 2.410914 1.441150 0.000000 10 C 2.169531 1.425762 2.395298 1.373024 0.000000 11 H 4.886816 3.800133 1.095629 2.191738 3.382658 12 H 4.309733 3.414254 2.193198 1.082870 2.159842 13 H 2.482636 2.178955 3.402700 2.150678 1.089633 14 C 4.660385 3.765139 2.473988 3.672084 4.182705 15 H 5.598684 4.631403 2.745325 4.040155 4.827049 16 H 4.960139 4.231489 3.480746 4.584792 4.886548 17 C 2.672989 2.469297 3.766875 4.204781 3.675337 18 H 2.492159 2.741888 4.632562 4.851721 4.049932 19 H 3.751328 3.472910 4.231713 4.906345 4.585951 11 12 13 14 15 11 H 0.000000 12 H 2.512259 0.000000 13 H 4.307575 2.523864 0.000000 14 C 2.699452 4.479816 5.250442 0.000000 15 H 2.520361 4.653397 5.882689 1.080651 0.000000 16 H 3.779888 5.451639 5.927467 1.082509 1.804772 17 C 4.670961 5.266584 4.493751 2.979903 4.060320 18 H 5.606142 5.903017 4.674600 4.059738 5.140102 19 H 4.972511 5.941534 5.465630 2.751333 3.780873 16 17 18 19 16 H 0.000000 17 C 2.751415 0.000000 18 H 3.779870 1.079859 0.000000 19 H 2.148712 1.079178 1.800474 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3025085 1.1219420 0.9464266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6710443914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000252 0.000041 0.000106 Rot= 1.000000 0.000031 -0.000043 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111463760783E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0000 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=1.37D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.18D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=9.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.75D-06 Max=6.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.92D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.13D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.006392937 -0.000474227 0.020906434 2 8 0.002954553 0.000607415 -0.000529756 3 8 0.026649465 -0.012208799 0.004657269 4 6 0.000570820 0.000742778 0.000184849 5 6 0.000096744 0.001491665 -0.000514740 6 1 -0.000357231 -0.000087616 -0.000515537 7 6 -0.013046027 0.003267184 -0.015991218 8 6 -0.024092962 0.010581513 -0.013112262 9 6 -0.003463696 0.000075236 0.003603037 10 6 0.000302375 -0.004061410 -0.001215852 11 1 -0.000704925 0.000230670 -0.000263571 12 1 0.001593716 0.000174792 0.000336033 13 1 0.001267381 0.000471907 0.000855787 14 6 0.000906035 -0.000777940 0.000417191 15 1 -0.000143458 0.000002466 -0.000127668 16 1 0.000407253 -0.000238863 0.000280995 17 6 0.000554372 0.000170574 0.000851063 18 1 -0.000082174 0.000061280 -0.000034683 19 1 0.000194824 -0.000028624 0.000212628 ------------------------------------------------------------------- Cartesian Forces: Max 0.026649465 RMS 0.006914612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008453 at pt 27 Maximum DWI gradient std dev = 0.005800746 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 1.22031 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.558099 0.121846 -0.385108 2 8 0 -1.826115 1.512752 -0.617081 3 8 0 -0.648993 -0.855080 -1.174291 4 6 0 0.823722 0.807472 0.699620 5 6 0 1.466610 0.007989 -0.376276 6 1 0 -0.794201 0.695277 2.168643 7 6 0 -0.285311 0.115009 1.396760 8 6 0 0.835042 -1.336624 -0.584723 9 6 0 0.425590 -2.050482 0.613525 10 6 0 -0.163735 -1.302157 1.592283 11 1 0 1.192331 -1.922435 -1.440888 12 1 0 0.466615 -3.131876 0.636364 13 1 0 -0.631789 -1.761718 2.461628 14 6 0 2.458129 0.446715 -1.158516 15 1 0 2.902938 -0.140031 -1.949488 16 1 0 2.897599 1.431386 -1.061850 17 6 0 1.163654 2.073340 0.977892 18 1 0 0.685835 2.658909 1.749201 19 1 0 1.933344 2.616806 0.451572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.435362 0.000000 3 O 1.550376 2.702355 0.000000 4 C 2.705511 3.041834 2.905944 0.000000 5 C 3.026864 3.628269 2.420226 1.486617 0.000000 6 H 2.726538 3.081131 3.687805 2.188217 3.472786 7 C 2.189769 2.895396 2.771938 1.481710 2.494862 8 C 2.809644 3.898941 1.667884 2.499363 1.500105 9 C 3.106654 4.391037 2.404164 2.886836 2.510126 10 C 2.807510 3.945695 2.844167 2.494484 2.872234 11 H 3.585892 4.646523 2.144947 3.488558 2.221523 12 H 3.966053 5.329193 3.115583 3.956007 3.447344 13 H 3.536914 4.650485 3.747292 3.438593 3.948270 14 C 4.102899 4.447958 3.368846 2.500820 1.336970 15 H 4.734629 5.183718 3.705191 3.498381 2.135402 16 H 4.693199 4.745304 4.221242 2.791596 2.131619 17 C 3.615804 3.434663 4.061185 1.339930 2.488218 18 H 4.003399 3.636325 4.762005 2.132710 3.486350 19 H 4.372075 4.061341 4.622325 2.136933 2.776527 6 7 8 9 10 6 H 0.000000 7 C 1.091551 0.000000 8 C 3.789998 2.699760 0.000000 9 C 3.383117 2.410019 1.453630 0.000000 10 C 2.172423 1.435747 2.395432 1.365746 0.000000 11 H 4.881336 3.793000 1.097200 2.196565 3.379909 12 H 4.310990 3.418458 2.202208 1.082412 2.158470 13 H 2.479726 2.185427 3.407719 2.148702 1.089051 14 C 4.659337 3.763765 2.478699 3.675233 4.183254 15 H 5.596926 4.628969 2.751475 4.044269 4.826920 16 H 4.960577 4.231847 3.484778 4.587060 4.887580 17 C 2.673975 2.471844 3.765317 4.205165 3.678780 18 H 2.494451 2.745681 4.629660 4.851377 4.054188 19 H 3.752347 3.474882 4.231996 4.907457 4.588816 11 12 13 14 15 11 H 0.000000 12 H 2.510854 0.000000 13 H 4.310785 2.532866 0.000000 14 C 2.700898 4.471469 5.246924 0.000000 15 H 2.522264 4.644722 5.880655 1.080630 0.000000 16 H 3.781498 5.442148 5.921772 1.082616 1.804794 17 C 4.670925 5.262773 4.486954 2.980909 4.061240 18 H 5.605525 5.900818 4.667507 4.060744 5.141002 19 H 4.973451 5.935722 5.458178 2.752650 3.782241 16 17 18 19 16 H 0.000000 17 C 2.753038 0.000000 18 H 3.781629 1.079870 0.000000 19 H 2.150687 1.079255 1.800525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3039279 1.1263379 0.9485138 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9139575999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000276 0.000051 0.000110 Rot= 1.000000 0.000036 -0.000041 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340419937459E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-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 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=1.36D-02 Max=8.82D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.94D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.88D-06 Max=4.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=5.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.33D-09 Max=3.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007238443 -0.000623036 0.025510719 2 8 0.003713924 0.000637553 -0.000769708 3 8 0.029673359 -0.013836198 0.003951883 4 6 0.000662716 0.000882459 0.000021251 5 6 0.000037221 0.001654788 -0.000611633 6 1 -0.000508394 -0.000076815 -0.000693497 7 6 -0.015315180 0.003485877 -0.018706196 8 6 -0.026946785 0.011702337 -0.014388324 9 6 -0.003513885 0.000114454 0.003444542 10 6 0.000010430 -0.003954450 -0.001036933 11 1 -0.000719055 0.000268236 -0.000252984 12 1 0.001920221 0.000244743 0.000376346 13 1 0.001526794 0.000606824 0.001030050 14 6 0.001127100 -0.000975842 0.000561800 15 1 -0.000185784 -0.000002133 -0.000156875 16 1 0.000508209 -0.000301940 0.000339982 17 6 0.000625427 0.000148644 0.001142381 18 1 -0.000115467 0.000081047 -0.000052102 19 1 0.000260706 -0.000056547 0.000289295 ------------------------------------------------------------------- Cartesian Forces: Max 0.029673359 RMS 0.007871712 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010600 at pt 28 Maximum DWI gradient std dev = 0.004927645 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 1.52540 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.555735 0.121602 -0.376507 2 8 0 -1.823548 1.513118 -0.617648 3 8 0 -0.630089 -0.863949 -1.172196 4 6 0 0.824248 0.808253 0.699534 5 6 0 1.466596 0.009409 -0.376830 6 1 0 -0.800079 0.694718 2.160891 7 6 0 -0.298804 0.118002 1.380301 8 6 0 0.812101 -1.326654 -0.596953 9 6 0 0.422644 -2.050191 0.616438 10 6 0 -0.163730 -1.305403 1.591308 11 1 0 1.185423 -1.919781 -1.443511 12 1 0 0.486913 -3.129941 0.640315 13 1 0 -0.615978 -1.755466 2.473054 14 6 0 2.459144 0.445800 -1.157977 15 1 0 2.900928 -0.140135 -1.951207 16 1 0 2.903146 1.428185 -1.058186 17 6 0 1.164196 2.073435 0.978978 18 1 0 0.684513 2.659766 1.748581 19 1 0 1.936249 2.616036 0.454924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.437424 0.000000 3 O 1.568837 2.717041 0.000000 4 C 2.700681 3.040169 2.900815 0.000000 5 C 3.024413 3.625490 2.406543 1.486379 0.000000 6 H 2.708850 3.072058 3.683450 2.187897 3.470950 7 C 2.160154 2.874542 2.754854 1.483623 2.493179 8 C 2.784365 3.874452 1.620158 2.497771 1.503956 9 C 3.101066 4.389250 2.390529 2.887715 2.513637 10 C 2.801128 3.946966 2.837134 2.497780 2.874067 11 H 3.580460 4.639046 2.117659 3.487874 2.222305 12 H 3.972263 5.336544 3.109279 3.953060 3.442366 13 H 3.539283 4.657714 3.752712 3.433989 3.946358 14 C 4.103054 4.446636 3.355444 2.500921 1.336331 15 H 4.733923 5.179990 3.687662 3.498352 2.135025 16 H 4.696112 4.747939 4.213149 2.792080 2.130927 17 C 3.611788 3.433625 4.058969 1.339529 2.487944 18 H 3.997123 3.633760 4.761899 2.132633 3.486176 19 H 4.371205 4.062377 4.619946 2.136459 2.776129 6 7 8 9 10 6 H 0.000000 7 C 1.092336 0.000000 8 C 3.780314 2.688992 0.000000 9 C 3.378596 2.409364 1.465435 0.000000 10 C 2.174821 1.445285 2.396077 1.359749 0.000000 11 H 4.875401 3.785420 1.099013 2.200507 3.377545 12 H 4.312368 3.422582 2.210978 1.081925 2.157931 13 H 2.476841 2.191937 3.412951 2.147702 1.088375 14 C 4.658259 3.762524 2.483766 3.677751 4.183868 15 H 5.594978 4.626431 2.757722 4.047593 4.826944 16 H 4.961281 4.232645 3.489176 4.588721 4.888564 17 C 2.675099 2.474903 3.764058 4.205428 3.681695 18 H 2.497084 2.750110 4.627024 4.851187 4.057932 19 H 3.753569 3.477350 4.232607 4.908234 4.591183 11 12 13 14 15 11 H 0.000000 12 H 2.508932 0.000000 13 H 4.314108 2.542535 0.000000 14 C 2.701827 4.462004 5.242741 0.000000 15 H 2.523460 4.634911 5.878096 1.080604 0.000000 16 H 3.782582 5.431354 5.915195 1.082671 1.804749 17 C 4.670619 5.258187 4.479036 2.982057 4.062280 18 H 5.604696 5.898136 4.659443 4.061901 5.142020 19 H 4.974076 5.928845 5.449472 2.754051 3.783722 16 17 18 19 16 H 0.000000 17 C 2.755056 0.000000 18 H 3.783790 1.079893 0.000000 19 H 2.152994 1.079405 1.800640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3054891 1.1306284 0.9505610 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1580889267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000303 0.000063 0.000113 Rot= 1.000000 0.000041 -0.000037 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.826414008378E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9998 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=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.17D-06 Max=3.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=5.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007656285 -0.000913754 0.028857859 2 8 0.004444023 0.000435618 -0.001044916 3 8 0.029308311 -0.013875365 0.002355434 4 6 0.000556364 0.000980822 -0.000269171 5 6 -0.000131551 0.001687159 -0.000717326 6 1 -0.000676315 -0.000047551 -0.000875285 7 6 -0.016597810 0.003337602 -0.020205767 8 6 -0.026767651 0.011510092 -0.014094927 9 6 -0.003134107 0.000281297 0.002848500 10 6 -0.000334985 -0.003241517 -0.000834632 11 1 -0.000655505 0.000281645 -0.000219024 12 1 0.002116072 0.000331381 0.000389568 13 1 0.001693462 0.000732354 0.001111527 14 6 0.001314984 -0.001184556 0.000713313 15 1 -0.000222490 -0.000011783 -0.000178182 16 1 0.000596800 -0.000363095 0.000391662 17 6 0.000652664 0.000061249 0.001459207 18 1 -0.000151475 0.000095303 -0.000068965 19 1 0.000332923 -0.000096901 0.000381124 ------------------------------------------------------------------- Cartesian Forces: Max 0.029308311 RMS 0.008127611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011152 at pt 19 Maximum DWI gradient std dev = 0.004633721 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 1.83045 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.553270 0.121236 -0.366882 2 8 0 -1.820470 1.513289 -0.618411 3 8 0 -0.612133 -0.872503 -1.171334 4 6 0 0.824600 0.809121 0.699150 5 6 0 1.466407 0.010831 -0.377487 6 1 0 -0.807784 0.694508 2.151202 7 6 0 -0.313228 0.120794 1.362757 8 6 0 0.790164 -1.317206 -0.608536 9 6 0 0.420143 -2.049694 0.618748 10 6 0 -0.164027 -1.307866 1.590471 11 1 0 1.179402 -1.917085 -1.445711 12 1 0 0.508877 -3.127158 0.644401 13 1 0 -0.598724 -1.747928 2.485084 14 6 0 2.460326 0.444688 -1.157298 15 1 0 2.898563 -0.140367 -1.953113 16 1 0 2.909600 1.424328 -1.053989 17 6 0 1.164752 2.073420 0.980365 18 1 0 0.682781 2.660753 1.747810 19 1 0 1.939990 2.614801 0.459329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.439609 0.000000 3 O 1.587576 2.730898 0.000000 4 C 2.695158 3.037797 2.896683 0.000000 5 C 3.021713 3.622014 2.393909 1.486045 0.000000 6 H 2.687961 3.060505 3.678729 2.187755 3.468952 7 C 2.128228 2.852340 2.738175 1.486211 2.491515 8 C 2.760288 3.850611 1.575100 2.496496 1.508101 9 C 3.094957 4.386999 2.378186 2.888404 2.516529 10 C 2.793484 3.947388 2.831591 2.500694 2.875785 11 H 3.575768 4.631535 2.091897 3.486905 2.222686 12 H 3.978342 5.343622 3.104356 3.949300 3.436290 13 H 3.540994 4.664749 3.759780 3.428398 3.943642 14 C 4.103453 4.444943 3.342931 2.500962 1.335744 15 H 4.733221 5.175449 3.670448 3.498192 2.134602 16 H 4.699720 4.750916 4.206162 2.792704 2.130360 17 C 3.607456 3.432402 4.057781 1.339118 2.487777 18 H 3.990112 3.630694 4.762573 2.132684 3.486122 19 H 4.370738 4.063977 4.618839 2.135905 2.775824 6 7 8 9 10 6 H 0.000000 7 C 1.093333 0.000000 8 C 3.770488 2.677931 0.000000 9 C 3.374443 2.408818 1.476374 0.000000 10 C 2.176773 1.454367 2.397123 1.354921 0.000000 11 H 4.868994 3.777352 1.101010 2.203645 3.375552 12 H 4.313835 3.426527 2.219211 1.081415 2.158164 13 H 2.474000 2.198465 3.418335 2.147641 1.087634 14 C 4.657159 3.761408 2.488946 3.679488 4.184365 15 H 5.592801 4.623722 2.763727 4.050008 4.826956 16 H 4.962341 4.233968 3.493772 4.589583 4.889298 17 C 2.676408 2.478588 3.763145 4.205387 3.683881 18 H 2.500126 2.755302 4.624722 4.850987 4.061006 19 H 3.755026 3.480409 4.233569 4.908448 4.592786 11 12 13 14 15 11 H 0.000000 12 H 2.506481 0.000000 13 H 4.317579 2.552875 0.000000 14 C 2.702206 4.451107 5.237585 0.000000 15 H 2.523826 4.623700 5.874765 1.080584 0.000000 16 H 3.783130 5.418858 5.907332 1.082688 1.804665 17 C 4.670138 5.252528 4.469533 2.983435 4.063526 18 H 5.603731 5.894715 4.649978 4.063282 5.143228 19 H 4.974501 5.920509 5.438948 2.755653 3.785457 16 17 18 19 16 H 0.000000 17 C 2.757609 0.000000 18 H 3.786495 1.079920 0.000000 19 H 2.155806 1.079614 1.800797 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3073270 1.1348376 0.9525984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4058282654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000337 0.000077 0.000117 Rot= 1.000000 0.000048 -0.000031 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130308342591E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-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=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=5.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.01D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.36D-09 Max=4.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007533833 -0.001333563 0.030767751 2 8 0.005137118 0.000014196 -0.001338886 3 8 0.025571420 -0.012330632 0.000003189 4 6 0.000221008 0.001033612 -0.000652677 5 6 -0.000357823 0.001607393 -0.000810881 6 1 -0.000833837 -0.000003610 -0.001031238 7 6 -0.016839471 0.002934254 -0.020468104 8 6 -0.023503197 0.010056122 -0.012391111 9 6 -0.002423760 0.000582066 0.002068451 10 6 -0.000639813 -0.002103574 -0.000743236 11 1 -0.000519083 0.000261038 -0.000169781 12 1 0.002160488 0.000423099 0.000388552 13 1 0.001748735 0.000838836 0.001086915 14 6 0.001469584 -0.001391156 0.000857749 15 1 -0.000244901 -0.000026907 -0.000186584 16 1 0.000661421 -0.000415404 0.000429500 17 6 0.000640449 -0.000098632 0.001787201 18 1 -0.000187525 0.000099638 -0.000082004 19 1 0.000405355 -0.000146777 0.000485195 ------------------------------------------------------------------- Cartesian Forces: Max 0.030767751 RMS 0.007723475 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0008948570 Current lowest Hessian eigenvalue = 0.0001211443 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010587 at pt 19 Maximum DWI gradient std dev = 0.005026173 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30495 NET REACTION COORDINATE UP TO THIS POINT = 2.13540 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.550700 0.120656 -0.355812 2 8 0 -1.816581 1.513118 -0.619470 3 8 0 -0.595922 -0.880385 -1.172232 4 6 0 0.824570 0.810117 0.698324 5 6 0 1.465985 0.012279 -0.378292 6 1 0 -0.817887 0.694802 2.138982 7 6 0 -0.328942 0.123431 1.343659 8 6 0 0.770206 -1.308624 -0.619215 9 6 0 0.418194 -2.048808 0.620519 10 6 0 -0.164613 -1.309350 1.589563 11 1 0 1.174609 -1.914525 -1.447503 12 1 0 0.532827 -3.123251 0.648917 13 1 0 -0.579747 -1.738613 2.497664 14 6 0 2.461770 0.443272 -1.156416 15 1 0 2.895820 -0.140832 -1.955216 16 1 0 2.917289 1.419572 -1.049040 17 6 0 1.165338 2.073211 0.982214 18 1 0 0.680455 2.661834 1.746870 19 1 0 1.944957 2.612856 0.465403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441928 0.000000 3 O 1.606308 2.743066 0.000000 4 C 2.688580 3.034216 2.893885 0.000000 5 C 3.018714 3.617447 2.382992 1.485617 0.000000 6 H 2.662828 3.045667 3.673502 2.187797 3.466781 7 C 2.093060 2.828104 2.721881 1.489491 2.489826 8 C 2.738399 3.828014 1.534771 2.495581 1.512262 9 C 3.088097 4.383960 2.368037 2.888710 2.518644 10 C 2.783997 3.946536 2.827994 2.502984 2.877152 11 H 3.572262 4.624023 2.068816 3.485795 2.222765 12 H 3.984156 5.350181 3.101791 3.944482 3.428919 13 H 3.541463 4.671193 3.768947 3.421367 3.939767 14 C 4.104262 4.442653 3.331936 2.501012 1.335224 15 H 4.732653 5.169766 3.654075 3.497950 2.134142 16 H 4.704324 4.754240 4.200908 2.793598 2.129944 17 C 3.602728 3.430880 4.058005 1.338703 2.487731 18 H 3.982073 3.626886 4.764201 2.132856 3.486188 19 H 4.370935 4.066392 4.619594 2.135273 2.775651 6 7 8 9 10 6 H 0.000000 7 C 1.094563 0.000000 8 C 3.760772 2.666793 0.000000 9 C 3.370611 2.408270 1.486178 0.000000 10 C 2.178360 1.462988 2.398455 1.351114 0.000000 11 H 4.862252 3.768888 1.103049 2.206108 3.373947 12 H 4.315350 3.430198 2.226518 1.080914 2.159045 13 H 2.471209 2.204958 3.423770 2.148437 1.086854 14 C 4.656078 3.760419 2.493815 3.680240 4.184492 15 H 5.590380 4.620768 2.768911 4.051347 4.826711 16 H 4.963900 4.235918 3.498252 4.589397 4.889515 17 C 2.677929 2.482973 3.762647 4.204770 3.685018 18 H 2.503597 2.761331 4.622872 4.850525 4.063150 19 H 3.756741 3.484134 4.234908 4.907767 4.593225 11 12 13 14 15 11 H 0.000000 12 H 2.503574 0.000000 13 H 4.321233 2.563768 0.000000 14 C 2.701984 4.438483 5.231038 0.000000 15 H 2.523158 4.610864 5.870316 1.080581 0.000000 16 H 3.783108 5.404253 5.897669 1.082677 1.804571 17 C 4.669651 5.245415 4.457793 2.985160 4.065101 18 H 5.602790 5.890204 4.638506 4.064994 5.144727 19 H 4.974919 5.910221 5.425818 2.757624 3.787655 16 17 18 19 16 H 0.000000 17 C 2.760900 0.000000 18 H 3.789954 1.079947 0.000000 19 H 2.159373 1.079869 1.800977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3095992 1.1389405 0.9546415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6556478978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000381 0.000091 0.000126 Rot= 1.000000 0.000057 -0.000022 -0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173369317940E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9995 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=1.33D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.29D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.43D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.006698231 -0.001857974 0.031057413 2 8 0.005774908 -0.000567159 -0.001635353 3 8 0.019204021 -0.009511629 -0.002749366 4 6 -0.000327275 0.001045888 -0.001093026 5 6 -0.000564220 0.001435433 -0.000872077 6 1 -0.000943597 0.000049089 -0.001121481 7 6 -0.015999532 0.002423036 -0.019465481 8 6 -0.017798276 0.007640984 -0.009713713 9 6 -0.001480706 0.000976011 0.001330737 10 6 -0.000835666 -0.000746540 -0.000831958 11 1 -0.000329213 0.000204624 -0.000113849 12 1 0.002042897 0.000503612 0.000388023 13 1 0.001676128 0.000913274 0.000952117 14 6 0.001595569 -0.001568582 0.000982792 15 1 -0.000242337 -0.000047813 -0.000175180 16 1 0.000687711 -0.000449000 0.000442904 17 6 0.000592453 -0.000331286 0.002109817 18 1 -0.000219644 0.000089987 -0.000087109 19 1 0.000468548 -0.000201957 0.000594791 ------------------------------------------------------------------- Cartesian Forces: Max 0.031057413 RMS 0.006834763 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008979 at pt 33 Maximum DWI gradient std dev = 0.005880989 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30471 NET REACTION COORDINATE UP TO THIS POINT = 2.44011 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.548179 0.119719 -0.342917 2 8 0 -1.811456 1.512394 -0.620979 3 8 0 -0.582654 -0.887024 -1.175576 4 6 0 0.823837 0.811298 0.696829 5 6 0 1.465291 0.013753 -0.379296 6 1 0 -0.830776 0.695826 2.123877 7 6 0 -0.346059 0.125995 1.322829 8 6 0 0.753659 -1.301443 -0.628627 9 6 0 0.417049 -2.047286 0.621833 10 6 0 -0.165459 -1.309518 1.588298 11 1 0 1.171584 -1.912411 -1.448874 12 1 0 0.558682 -3.117941 0.654339 13 1 0 -0.559195 -1.727006 2.510371 14 6 0 2.463618 0.441422 -1.155244 15 1 0 2.892834 -0.141716 -1.957392 16 1 0 2.926461 1.413705 -1.043207 17 6 0 1.165960 2.072662 0.984764 18 1 0 0.677298 2.662893 1.745801 19 1 0 1.951644 2.609854 0.474016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444360 0.000000 3 O 1.624528 2.752223 0.000000 4 C 2.680636 3.028683 2.892820 0.000000 5 C 3.015551 3.611288 2.374771 1.485122 0.000000 6 H 2.632800 3.027004 3.667883 2.188046 3.464538 7 C 2.054225 2.801406 2.706328 1.493376 2.488135 8 C 2.720256 3.807565 1.502208 2.495081 1.516023 9 C 3.080385 4.379742 2.361418 2.888357 2.519713 10 C 2.772043 3.943780 2.826934 2.504253 2.877815 11 H 3.570687 4.616624 2.050235 3.484761 2.222694 12 H 3.989464 5.355744 3.102939 3.938404 3.420212 13 H 3.539737 4.676241 3.780520 3.412433 3.934332 14 C 4.105835 4.439445 3.323395 2.501173 1.334786 15 H 4.732597 5.162598 3.639469 3.497695 2.133644 16 H 4.710330 4.757717 4.198186 2.794933 2.129709 17 C 3.597676 3.428894 4.060106 1.338280 2.487844 18 H 3.972810 3.622043 4.766952 2.133125 3.486390 19 H 4.372289 4.069933 4.622983 2.134572 2.775684 6 7 8 9 10 6 H 0.000000 7 C 1.096055 0.000000 8 C 3.751772 2.656151 0.000000 9 C 3.367175 2.407671 1.494403 0.000000 10 C 2.179655 1.470982 2.399917 1.348211 0.000000 11 H 4.855605 3.760409 1.104875 2.208018 3.372771 12 H 4.316822 3.433447 2.232416 1.080471 2.160337 13 H 2.468451 2.211176 3.428994 2.149932 1.086068 14 C 4.655146 3.759604 2.497772 3.679690 4.183881 15 H 5.587800 4.617569 2.772481 4.051310 4.825851 16 H 4.966146 4.238598 3.502138 4.587807 4.888838 17 C 2.679591 2.487971 3.762660 4.203161 3.684572 18 H 2.507306 2.768035 4.621656 4.849415 4.063877 19 H 3.758644 3.488478 4.236654 4.905689 4.591865 11 12 13 14 15 11 H 0.000000 12 H 2.500491 0.000000 13 H 4.324997 2.574724 0.000000 14 C 2.701129 4.424075 5.222664 0.000000 15 H 2.521240 4.596446 5.864346 1.080610 0.000000 16 H 3.782486 5.387379 5.885727 1.082640 1.804494 17 C 4.669415 5.236442 4.443097 2.987390 4.067167 18 H 5.602113 5.884165 4.624359 4.067178 5.146656 19 H 4.975628 5.897499 5.409197 2.760200 3.790610 16 17 18 19 16 H 0.000000 17 C 2.765187 0.000000 18 H 3.794440 1.079972 0.000000 19 H 2.164026 1.080157 1.801169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3124702 1.1428139 0.9566875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.9005240271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000430 0.000105 0.000142 Rot= 1.000000 0.000067 -0.000006 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.209673362093E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9994 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=1.32D-02 Max=8.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.02D-05 Max=4.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.38D-08 Max=5.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.004989625 -0.002474895 0.029479388 2 8 0.006308025 -0.001204343 -0.001921830 3 8 0.011926644 -0.006104173 -0.005182247 4 6 -0.000992801 0.001030327 -0.001543307 5 6 -0.000680855 0.001186996 -0.000898231 6 1 -0.000958899 0.000102610 -0.001098111 7 6 -0.014056055 0.001958625 -0.017147238 8 6 -0.011272242 0.004907237 -0.006817843 9 6 -0.000425785 0.001396744 0.000775186 10 6 -0.000879478 0.000600087 -0.001079845 11 1 -0.000135814 0.000127334 -0.000063988 12 1 0.001773175 0.000552366 0.000394819 13 1 0.001466742 0.000934710 0.000721597 14 6 0.001697177 -0.001679529 0.001079211 15 1 -0.000203711 -0.000074241 -0.000136924 16 1 0.000661980 -0.000452212 0.000421386 17 6 0.000515607 -0.000616037 0.002400627 18 1 -0.000240962 0.000063462 -0.000078820 19 1 0.000507626 -0.000255069 0.000696171 ------------------------------------------------------------------- Cartesian Forces: Max 0.029479388 RMS 0.005744439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006633 at pt 33 Maximum DWI gradient std dev = 0.006673455 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30432 NET REACTION COORDINATE UP TO THIS POINT = 2.74444 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.546172 0.118203 -0.328251 2 8 0 -1.804624 1.510863 -0.623153 3 8 0 -0.573392 -0.891750 -1.181749 4 6 0 0.822036 0.812726 0.694377 5 6 0 1.464334 0.015197 -0.380571 6 1 0 -0.845907 0.697839 2.106591 7 6 0 -0.363913 0.128642 1.301080 8 6 0 0.741668 -1.296122 -0.636555 9 6 0 0.417094 -2.044839 0.622778 10 6 0 -0.166467 -1.307961 1.586363 11 1 0 1.170593 -1.911054 -1.449923 12 1 0 0.585427 -3.111086 0.661150 13 1 0 -0.538251 -1.713008 2.522116 14 6 0 2.466038 0.439032 -1.153678 15 1 0 2.890119 -0.143302 -1.959223 16 1 0 2.937002 1.406740 -1.036616 17 6 0 1.166611 2.071578 0.988296 18 1 0 0.673148 2.663647 1.744828 19 1 0 1.960415 2.605461 0.486071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446813 0.000000 3 O 1.641574 2.756903 0.000000 4 C 2.671430 3.020368 2.893494 0.000000 5 C 3.012722 3.603048 2.369972 1.484626 0.000000 6 H 2.599001 3.005270 3.662545 2.188511 3.462541 7 C 2.013098 2.772879 2.692494 1.497509 2.486625 8 C 2.707319 3.789848 1.479911 2.495012 1.518991 9 C 3.072071 4.373945 2.359448 2.887002 2.519358 10 C 2.757404 3.938438 2.828651 2.504015 2.877340 11 H 3.571672 4.609228 2.037739 3.484034 2.222665 12 H 3.993862 5.359495 3.108792 3.931080 3.410469 13 H 3.534661 4.678649 3.793984 3.401520 3.927165 14 C 4.108782 4.434956 3.318117 2.501539 1.334444 15 H 4.733829 5.153830 3.627747 3.497507 2.133103 16 H 4.718152 4.760758 4.198450 2.796832 2.129680 17 C 3.592793 3.426282 4.064237 1.337844 2.488200 18 H 3.962616 3.616020 4.770699 2.133430 3.486773 19 H 4.375583 4.074806 4.629502 2.133822 2.776082 6 7 8 9 10 6 H 0.000000 7 C 1.097794 0.000000 8 C 3.744479 2.647015 0.000000 9 C 3.364395 2.407090 1.500615 0.000000 10 C 2.180713 1.477904 2.401294 1.346116 0.000000 11 H 4.849885 3.752743 1.106203 2.209468 3.372015 12 H 4.318092 3.436072 2.236636 1.080135 2.161625 13 H 2.465663 2.216528 3.433538 2.151808 1.085320 14 C 4.654601 3.759095 2.500326 3.677442 4.182092 15 H 5.585361 4.614353 2.773858 4.049497 4.823933 16 H 4.969174 4.241980 3.504997 4.584421 4.886833 17 C 2.681039 2.493058 3.763260 4.200031 3.681856 18 H 2.510539 2.774646 4.621196 4.847102 4.062479 19 H 3.760392 3.493046 4.238866 4.901613 4.587934 11 12 13 14 15 11 H 0.000000 12 H 2.497824 0.000000 13 H 4.328563 2.584660 0.000000 14 C 2.699786 4.408360 5.212340 0.000000 15 H 2.518154 4.581015 5.856628 1.080676 0.000000 16 H 3.781373 5.368711 5.871523 1.082575 1.804448 17 C 4.669720 5.225400 4.425183 2.990279 4.069895 18 H 5.601944 5.876189 4.607252 4.069976 5.149167 19 H 4.977027 5.882189 5.388690 2.763665 3.794669 16 17 18 19 16 H 0.000000 17 C 2.770661 0.000000 18 H 3.800168 1.079997 0.000000 19 H 2.170076 1.080456 1.801363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3160252 1.1462122 0.9587299 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1305398956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000472 0.000112 0.000173 Rot= 1.000000 0.000074 0.000017 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.238930283933E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9993 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=1.31D-02 Max=9.00D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.42D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002452989 -0.003157051 0.025917895 2 8 0.006639905 -0.001767004 -0.002197906 3 8 0.005990599 -0.003036571 -0.006410770 4 6 -0.001561009 0.001001965 -0.001920352 5 6 -0.000692339 0.000897939 -0.000919013 6 1 -0.000842540 0.000147015 -0.000930460 7 6 -0.011162443 0.001662793 -0.013621619 8 6 -0.006073831 0.002704940 -0.004560951 9 6 0.000537118 0.001774311 0.000418953 10 6 -0.000752661 0.001664716 -0.001347724 11 1 -0.000010825 0.000059462 -0.000039679 12 1 0.001407354 0.000552685 0.000394181 13 1 0.001145639 0.000876289 0.000450071 14 6 0.001768973 -0.001698655 0.001144537 15 1 -0.000125264 -0.000104106 -0.000071323 16 1 0.000583175 -0.000418421 0.000366231 17 6 0.000433001 -0.000888737 0.002613799 18 1 -0.000240875 0.000020926 -0.000050943 19 1 0.000503033 -0.000292497 0.000765073 ------------------------------------------------------------------- Cartesian Forces: Max 0.025917895 RMS 0.004673637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004282 at pt 33 Maximum DWI gradient std dev = 0.006752614 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30411 NET REACTION COORDINATE UP TO THIS POINT = 3.04855 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.545482 0.115801 -0.312475 2 8 0 -1.795652 1.508272 -0.626316 3 8 0 -0.568000 -0.894235 -1.190290 4 6 0 0.818998 0.814470 0.690729 5 6 0 1.463129 0.016550 -0.382264 6 1 0 -0.861316 0.701057 2.089295 7 6 0 -0.381042 0.131659 1.280338 8 6 0 0.733676 -1.292436 -0.643451 9 6 0 0.418628 -2.041152 0.623400 10 6 0 -0.167410 -1.304460 1.583609 11 1 0 1.170859 -1.910421 -1.451127 12 1 0 0.611648 -3.102684 0.669423 13 1 0 -0.518786 -1.697332 2.531595 14 6 0 2.469232 0.436018 -1.151590 15 1 0 2.888647 -0.145959 -1.959958 16 1 0 2.948456 1.398937 -1.029543 17 6 0 1.167317 2.069797 0.993090 18 1 0 0.668126 2.663612 1.744515 19 1 0 1.971218 2.599607 0.502150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.449157 0.000000 3 O 1.657167 2.756308 0.000000 4 C 2.661826 3.008714 2.895110 0.000000 5 C 3.011057 3.592277 2.368105 1.484215 0.000000 6 H 2.564976 2.983139 3.658779 2.189133 3.461242 7 C 1.973126 2.744361 2.681681 1.501321 2.485651 8 C 2.699488 3.773825 1.466955 2.495269 1.521107 9 C 3.063663 4.366146 2.361848 2.884338 2.517237 10 C 2.740685 3.930191 2.832538 2.502019 2.875479 11 H 3.574998 4.600866 2.030838 3.483731 2.222861 12 H 3.996996 5.360499 3.118870 3.922696 3.400102 13 H 3.525661 4.677465 3.807862 3.389336 3.918667 14 C 4.113949 4.428868 3.315999 2.502126 1.334188 15 H 4.737532 5.143708 3.619490 3.497429 2.132517 16 H 4.728224 4.762469 4.201183 2.799201 2.129826 17 C 3.589134 3.423007 4.069885 1.337384 2.488961 18 H 3.952545 3.609134 4.774868 2.133672 3.487428 19 H 4.381790 4.080901 4.638847 2.133046 2.777143 6 7 8 9 10 6 H 0.000000 7 C 1.099677 0.000000 8 C 3.739774 2.640380 0.000000 9 C 3.362561 2.406687 1.504906 0.000000 10 C 2.181587 1.483256 2.402477 1.344677 0.000000 11 H 4.846044 3.746917 1.106967 2.210567 3.371614 12 H 4.319040 3.437968 2.239537 1.079919 2.162470 13 H 2.462768 2.220320 3.437080 2.153640 1.084662 14 C 4.654689 3.759118 2.501583 3.673138 4.178811 15 H 5.583556 4.611665 2.773355 4.045552 4.820630 16 H 4.972781 4.245833 3.506823 4.578915 4.883190 17 C 2.681505 2.497260 3.764429 4.194891 3.676387 18 H 2.511909 2.779749 4.621363 4.842929 4.058276 19 H 3.761219 3.497066 4.241687 4.895087 4.580941 11 12 13 14 15 11 H 0.000000 12 H 2.496186 0.000000 13 H 4.331557 2.592408 0.000000 14 C 2.698383 4.391939 5.200508 0.000000 15 H 2.514563 4.565150 5.847341 1.080770 0.000000 16 H 3.780137 5.348996 5.855796 1.082480 1.804426 17 C 4.670798 5.212302 4.404680 2.993973 4.073456 18 H 5.602379 5.865935 4.587602 4.073522 5.152429 19 H 4.979580 5.864515 5.364927 2.768391 3.800234 16 17 18 19 16 H 0.000000 17 C 2.777329 0.000000 18 H 3.807192 1.080022 0.000000 19 H 2.177771 1.080730 1.801559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3202051 1.1488604 0.9608087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3426818651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000497 0.000110 0.000224 Rot= 1.000000 0.000071 0.000042 -0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.261800070090E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9992 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=1.30D-02 Max=9.09D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.41D-07 Max=2.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.64D-08 Max=4.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000478824 -0.003784428 0.020741735 2 8 0.006644435 -0.002171902 -0.002479923 3 8 0.002419958 -0.000873856 -0.006129332 4 6 -0.001781977 0.000967564 -0.002101118 5 6 -0.000652603 0.000653844 -0.000973969 6 1 -0.000608721 0.000172912 -0.000650246 7 6 -0.007783843 0.001531632 -0.009384277 8 6 -0.003176278 0.001478556 -0.003241205 9 6 0.001171985 0.002044528 0.000165226 10 6 -0.000465140 0.002222618 -0.001417539 11 1 0.000012084 0.000024788 -0.000052048 12 1 0.001032863 0.000510698 0.000353522 13 1 0.000789428 0.000726846 0.000216371 14 6 0.001799461 -0.001633782 0.001181212 15 1 -0.000020386 -0.000132669 0.000009114 16 1 0.000473435 -0.000356061 0.000297479 17 6 0.000391666 -0.001053641 0.002692260 18 1 -0.000208494 -0.000031061 0.000000403 19 1 0.000440951 -0.000296584 0.000772334 ------------------------------------------------------------------- Cartesian Forces: Max 0.020741735 RMS 0.003655090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002944 at pt 28 Maximum DWI gradient std dev = 0.007025601 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30416 NET REACTION COORDINATE UP TO THIS POINT = 3.35271 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.547090 0.112131 -0.296524 2 8 0 -1.784105 1.504300 -0.631066 3 8 0 -0.565554 -0.894504 -1.200114 4 6 0 0.814948 0.816630 0.685818 5 6 0 1.461596 0.017929 -0.384679 6 1 0 -0.874285 0.705636 2.074791 7 6 0 -0.395824 0.135392 1.262894 8 6 0 0.727782 -1.289436 -0.650244 9 6 0 0.421663 -2.035861 0.623576 10 6 0 -0.167864 -1.299133 1.580276 11 1 0 1.170660 -1.909954 -1.453393 12 1 0 0.636535 -3.092651 0.678389 13 1 0 -0.502038 -1.681456 2.538155 14 6 0 2.473522 0.432250 -1.148777 15 1 0 2.889697 -0.150158 -1.958637 16 1 0 2.960587 1.390483 -1.021983 17 6 0 1.168252 2.067276 0.999468 18 1 0 0.662857 2.662106 1.745966 19 1 0 1.983507 2.592713 0.522305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.451286 0.000000 3 O 1.671287 2.750081 0.000000 4 C 2.653401 2.993685 2.896637 0.000000 5 C 3.011451 3.578349 2.367870 1.483927 0.000000 6 H 2.535359 2.964338 3.657973 2.189766 3.460964 7 C 1.938489 2.718147 2.675052 1.504351 2.485619 8 C 2.695283 3.756981 1.459811 2.495630 1.522566 9 C 3.055559 4.355718 2.367095 2.880148 2.513183 10 C 2.723290 3.919376 2.837684 2.498485 2.872427 11 H 3.579572 4.589552 2.027246 3.483821 2.223404 12 H 3.998661 5.357810 3.131395 3.913357 3.389180 13 H 3.513473 4.672976 3.820731 3.377284 3.909824 14 C 4.122394 4.420940 3.316459 2.502869 1.333980 15 H 4.745155 5.132651 3.614993 3.497485 2.131917 16 H 4.741268 4.762129 4.205540 2.801724 2.130032 17 C 3.588212 3.419356 4.076320 1.336905 2.490329 18 H 3.944364 3.602558 4.778898 2.133736 3.488453 19 H 4.391911 4.087763 4.650282 2.132308 2.779303 6 7 8 9 10 6 H 0.000000 7 C 1.101490 0.000000 8 C 3.738013 2.636801 0.000000 9 C 3.361742 2.406523 1.507805 0.000000 10 C 2.182355 1.486795 2.403642 1.343721 0.000000 11 H 4.844708 3.743732 1.107354 2.211482 3.371632 12 H 4.319664 3.439138 2.241690 1.079805 2.162675 13 H 2.459977 2.222276 3.439771 2.155096 1.084148 14 C 4.655528 3.759977 2.502068 3.666461 4.174008 15 H 5.582874 4.610255 2.771953 4.039170 4.815883 16 H 4.976471 4.249872 3.507929 4.570977 4.877806 17 C 2.679988 2.499580 3.766042 4.187412 3.668140 18 H 2.509722 2.781807 4.621766 4.836200 4.050798 19 H 3.760086 3.499731 4.245326 4.886033 4.571014 11 12 13 14 15 11 H 0.000000 12 H 2.495708 0.000000 13 H 4.333889 2.597412 0.000000 14 C 2.697436 4.374698 5.187985 0.000000 15 H 2.511422 4.548506 5.836942 1.080867 0.000000 16 H 3.779263 5.328317 5.839621 1.082367 1.804416 17 C 4.672782 5.197178 4.382969 2.998666 4.078085 18 H 5.603347 5.853003 4.566299 4.078027 5.156717 19 H 4.983785 5.844832 5.339486 2.774929 3.807834 16 17 18 19 16 H 0.000000 17 C 2.785100 0.000000 18 H 3.815512 1.080049 0.000000 19 H 2.187434 1.080930 1.801743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3248497 1.1504602 0.9629815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5385933737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000523 0.000097 0.000304 Rot= 1.000000 0.000052 0.000065 -0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279007944380E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9992 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=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003025297 -0.004112638 0.014869902 2 8 0.006197588 -0.002413226 -0.002771378 3 8 0.000529830 0.000395765 -0.004793642 4 6 -0.001563047 0.000923924 -0.001967623 5 6 -0.000610340 0.000554941 -0.001054699 6 1 -0.000335643 0.000172534 -0.000351806 7 6 -0.004589600 0.001418079 -0.005295291 8 6 -0.001941995 0.001051207 -0.002503441 9 6 0.001361767 0.002135753 -0.000085503 10 6 -0.000046673 0.002211998 -0.001155483 11 1 -0.000031868 0.000026260 -0.000085764 12 1 0.000705094 0.000443480 0.000256109 13 1 0.000490578 0.000512315 0.000070197 14 6 0.001783568 -0.001499739 0.001188070 15 1 0.000081903 -0.000152554 0.000083495 16 1 0.000366353 -0.000285407 0.000238205 17 6 0.000439530 -0.001045099 0.002589847 18 1 -0.000138887 -0.000080889 0.000072486 19 1 0.000327139 -0.000256706 0.000696321 ------------------------------------------------------------------- Cartesian Forces: Max 0.014869902 RMS 0.002726607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001978 at pt 33 Maximum DWI gradient std dev = 0.008005502 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30386 NET REACTION COORDINATE UP TO THIS POINT = 3.65657 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.551719 0.106994 -0.281641 2 8 0 -1.770058 1.498585 -0.638288 3 8 0 -0.565769 -0.892744 -1.209730 4 6 0 0.810602 0.819299 0.680100 5 6 0 1.459580 0.019775 -0.388146 6 1 0 -0.882471 0.711347 2.065379 7 6 0 -0.406792 0.139852 1.250786 8 6 0 0.722320 -1.285943 -0.657505 9 6 0 0.425789 -2.028815 0.622927 10 6 0 -0.167076 -1.292614 1.577144 11 1 0 1.168239 -1.908584 -1.457627 12 1 0 0.659085 -3.081170 0.686039 13 1 0 -0.487901 -1.667592 2.542076 14 6 0 2.479305 0.427664 -1.144989 15 1 0 2.894443 -0.156278 -1.954378 16 1 0 2.973622 1.381423 -1.013559 17 6 0 1.169841 2.064214 1.007589 18 1 0 0.658968 2.658422 1.750892 19 1 0 1.995939 2.585958 0.545100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.453063 0.000000 3 O 1.683129 2.737756 0.000000 4 C 2.648185 2.976471 2.897748 0.000000 5 C 3.014444 3.560900 2.368487 1.483766 0.000000 6 H 2.514287 2.952519 3.660567 2.190239 3.461684 7 C 1.913184 2.696896 2.673138 1.506445 2.486736 8 C 2.693103 3.737100 1.455587 2.495802 1.523485 9 C 3.048026 4.342229 2.373284 2.874562 2.507531 10 C 2.707623 3.907490 2.843505 2.494137 2.868926 11 H 3.583807 4.573151 2.024887 3.484126 2.224239 12 H 3.998555 5.350581 3.143790 3.903415 3.377947 13 H 3.500606 4.667260 3.831775 3.367149 3.902062 14 C 4.134895 4.411429 3.319660 2.503777 1.333801 15 H 4.757701 5.121350 3.615238 3.497802 2.131410 16 H 4.758002 4.759943 4.211604 2.804125 2.130153 17 C 3.591617 3.416409 4.083191 1.336456 2.492340 18 H 3.940573 3.599107 4.782891 2.133532 3.489831 19 H 4.406205 4.094572 4.662954 2.131744 2.782790 6 7 8 9 10 6 H 0.000000 7 C 1.102923 0.000000 8 C 3.738799 2.636164 0.000000 9 C 3.361651 2.406348 1.509733 0.000000 10 C 2.183122 1.488601 2.405145 1.343134 0.000000 11 H 4.845722 3.743303 1.107575 2.212328 3.372287 12 H 4.319972 3.439478 2.243200 1.079750 2.162300 13 H 2.458104 2.222805 3.442035 2.156025 1.083804 14 C 4.657089 3.761931 2.502216 3.657423 4.168056 15 H 5.583574 4.610739 2.770585 4.030279 4.809969 16 H 4.979790 4.253934 3.508558 4.560621 4.870955 17 C 2.676033 2.499617 3.767807 4.177854 3.657873 18 H 2.503206 2.780134 4.621948 4.826683 4.040201 19 H 3.756415 3.500648 4.249704 4.875198 4.559284 11 12 13 14 15 11 H 0.000000 12 H 2.495896 0.000000 13 H 4.335724 2.599741 0.000000 14 C 2.697164 4.356349 5.175795 0.000000 15 H 2.509406 4.530300 5.826013 1.080944 0.000000 16 H 3.778988 5.306642 5.824189 1.082257 1.804421 17 C 4.675513 5.180661 4.362240 3.004428 4.083882 18 H 5.604596 5.837536 4.544852 4.083630 5.162258 19 H 4.989681 5.824378 5.315079 2.783572 3.817664 16 17 18 19 16 H 0.000000 17 C 2.793720 0.000000 18 H 3.824988 1.080080 0.000000 19 H 2.199133 1.080995 1.801854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3296583 1.1506235 0.9651693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7093323429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000563 0.000071 0.000397 Rot= 1.000000 0.000012 0.000078 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291595181544E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9992 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=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.99D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004320620 -0.003873228 0.009632283 2 8 0.005251718 -0.002495614 -0.003013749 3 8 -0.000609332 0.000917584 -0.003109362 4 6 -0.001068972 0.000866296 -0.001514680 5 6 -0.000556190 0.000627170 -0.001083953 6 1 -0.000126304 0.000140850 -0.000138424 7 6 -0.002252282 0.001177255 -0.002331198 8 6 -0.001457857 0.001040017 -0.001960975 9 6 0.001180581 0.001978476 -0.000337478 10 6 0.000422410 0.001778766 -0.000674332 11 1 -0.000082164 0.000051720 -0.000112724 12 1 0.000444292 0.000350818 0.000126453 13 1 0.000309852 0.000298915 0.000016674 14 6 0.001703663 -0.001299582 0.001171214 15 1 0.000145448 -0.000154665 0.000131889 16 1 0.000288405 -0.000226277 0.000199946 17 6 0.000568406 -0.000883981 0.002308694 18 1 -0.000044624 -0.000112003 0.000147914 19 1 0.000203570 -0.000182518 0.000541810 ------------------------------------------------------------------- Cartesian Forces: Max 0.009632283 RMS 0.002000401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001010 at pt 33 Maximum DWI gradient std dev = 0.008718733 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30336 NET REACTION COORDINATE UP TO THIS POINT = 3.95993 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.558852 0.100925 -0.268930 2 8 0 -1.754931 1.491085 -0.648637 3 8 0 -0.569062 -0.889755 -1.217462 4 6 0 0.806867 0.822470 0.674717 5 6 0 1.457023 0.022705 -0.392574 6 1 0 -0.885782 0.717084 2.061166 7 6 0 -0.413557 0.144406 1.244230 8 6 0 0.716452 -1.281076 -0.665096 9 6 0 0.430196 -2.020678 0.621029 10 6 0 -0.164219 -1.286060 1.575063 11 1 0 1.162968 -1.905093 -1.464056 12 1 0 0.677738 -3.069383 0.689859 13 1 0 -0.474540 -1.657408 2.544604 14 6 0 2.486634 0.422531 -1.140049 15 1 0 2.902721 -0.164022 -1.947125 16 1 0 2.988091 1.371766 -1.003700 17 6 0 1.172621 2.061090 1.017074 18 1 0 0.658784 2.652578 1.760552 19 1 0 2.006892 2.580694 0.567198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.454362 0.000000 3 O 1.691403 2.719971 0.000000 4 C 2.647210 2.959918 2.899178 0.000000 5 C 3.019422 3.540954 2.370241 1.483724 0.000000 6 H 2.502403 2.949158 3.664921 2.190527 3.462909 7 C 1.898221 2.682494 2.674621 1.507830 2.488575 8 C 2.691447 3.713877 1.452855 2.495632 1.523995 9 C 3.041306 4.326582 2.378562 2.868494 2.501436 10 C 2.696116 3.897145 2.849413 2.489886 2.865814 11 H 3.586187 4.551161 2.022782 3.484359 2.225073 12 H 3.996557 5.339224 3.153278 3.894024 3.367485 13 H 3.490479 4.663603 3.840751 3.359803 3.896246 14 C 4.150691 4.401609 3.326465 2.504984 1.333671 15 H 4.774115 5.110692 3.621101 3.498547 2.131089 16 H 4.778034 4.757789 4.220605 2.806519 2.130167 17 C 3.599582 3.416147 4.090733 1.336100 2.494595 18 H 3.943049 3.602677 4.787932 2.133134 3.491328 19 H 4.422996 4.100831 4.675956 2.131425 2.786902 6 7 8 9 10 6 H 0.000000 7 C 1.103785 0.000000 8 C 3.740628 2.637128 0.000000 9 C 3.361715 2.405802 1.510984 0.000000 10 C 2.183926 1.489246 2.407056 1.342823 0.000000 11 H 4.847719 3.744421 1.107750 2.213119 3.373555 12 H 4.320001 3.438995 2.243979 1.079720 2.161647 13 H 2.457853 2.222886 3.444163 2.156537 1.083609 14 C 4.659155 3.764737 2.502280 3.646862 4.161507 15 H 5.585293 4.612762 2.769690 4.019449 4.803218 16 H 4.982861 4.258029 3.508927 4.548763 4.863241 17 C 2.670861 2.498247 3.769332 4.167598 3.647177 18 H 2.494432 2.776226 4.621767 4.815609 4.027978 19 H 3.751339 3.500349 4.254063 4.864308 4.547670 11 12 13 14 15 11 H 0.000000 12 H 2.496071 0.000000 13 H 4.337296 2.600288 0.000000 14 C 2.697204 4.337526 5.164433 0.000000 15 H 2.508272 4.510583 5.814785 1.080993 0.000000 16 H 3.778996 5.284853 5.810006 1.082172 1.804434 17 C 4.678323 5.164661 4.344388 3.010762 4.090336 18 H 5.605771 5.821304 4.524946 4.089943 5.168690 19 H 4.996047 5.805606 5.294256 2.793297 3.828550 16 17 18 19 16 H 0.000000 17 C 2.802612 0.000000 18 H 3.835002 1.080114 0.000000 19 H 2.211782 1.080919 1.801848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3342600 1.1492325 0.9671150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8400977735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000610 0.000036 0.000463 Rot= 1.000000 -0.000041 0.000076 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.300924332731E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.28D-02 Max=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.52D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.45D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004183584 -0.003059199 0.006015089 2 8 0.003978894 -0.002394042 -0.003100931 3 8 -0.001317314 0.000836650 -0.001679714 4 6 -0.000607468 0.000790003 -0.000946902 5 6 -0.000477222 0.000749439 -0.000991102 6 1 -0.000026074 0.000091247 -0.000037452 7 6 -0.000976654 0.000840681 -0.000832348 8 6 -0.001218388 0.001098117 -0.001509911 9 6 0.000868436 0.001604990 -0.000526124 10 6 0.000788499 0.001234803 -0.000277445 11 1 -0.000103567 0.000080236 -0.000119486 12 1 0.000265015 0.000242830 0.000017016 13 1 0.000238851 0.000155837 0.000011644 14 6 0.001519695 -0.001055844 0.001153344 15 1 0.000152852 -0.000135348 0.000147757 16 1 0.000239094 -0.000187892 0.000182108 17 6 0.000692665 -0.000669644 0.001936284 18 1 0.000040200 -0.000115795 0.000192590 19 1 0.000126070 -0.000107070 0.000365584 ------------------------------------------------------------------- Cartesian Forces: Max 0.006015089 RMS 0.001489026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000402 at pt 27 Maximum DWI gradient std dev = 0.008814528 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30356 NET REACTION COORDINATE UP TO THIS POINT = 4.26349 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.566947 0.095031 -0.258363 2 8 0 -1.740788 1.482246 -0.662120 3 8 0 -0.575485 -0.887014 -1.222497 4 6 0 0.804096 0.826081 0.670607 5 6 0 1.453949 0.026909 -0.397380 6 1 0 -0.886246 0.721589 2.060271 7 6 0 -0.417197 0.148424 1.241296 8 6 0 0.710003 -1.274778 -0.672756 9 6 0 0.434395 -2.012594 0.617742 10 6 0 -0.159029 -1.280308 1.573975 11 1 0 1.155670 -1.898990 -1.472270 12 1 0 0.692291 -3.058625 0.689007 13 1 0 -0.459635 -1.650462 2.546900 14 6 0 2.495000 0.417302 -1.133794 15 1 0 2.912857 -0.172371 -1.937717 16 1 0 3.004267 1.361455 -0.991671 17 6 0 1.176875 2.058271 1.027310 18 1 0 0.663384 2.645560 1.774387 19 1 0 2.016253 2.577040 0.586315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455199 0.000000 3 O 1.696161 2.699138 0.000000 4 C 2.649389 2.946718 2.902030 0.000000 5 C 3.024859 3.520573 2.373747 1.483772 0.000000 6 H 2.496396 2.953007 3.668888 2.190740 3.463977 7 C 1.890438 2.674690 2.677212 1.508795 2.490223 8 C 2.689349 3.688857 1.450881 2.495413 1.524361 9 C 3.035624 4.310844 2.381862 2.863137 2.495904 10 C 2.689099 3.890216 2.854535 2.486073 2.862998 11 H 3.586409 4.525325 2.020738 3.484471 2.225634 12 H 3.993396 5.325873 3.158638 3.886358 3.358702 13 H 3.484593 4.664013 3.847678 3.354215 3.891550 14 C 4.167690 4.393004 3.337212 2.506415 1.333603 15 H 4.791699 5.101110 3.631913 3.499591 2.130907 16 H 4.799746 4.758019 4.233618 2.809011 2.130183 17 C 3.610515 3.420341 4.099646 1.335849 2.496586 18 H 3.951157 3.615233 4.795330 2.132752 3.492692 19 H 4.439951 4.107617 4.689198 2.131264 2.790521 6 7 8 9 10 6 H 0.000000 7 C 1.104194 0.000000 8 C 3.742049 2.638121 0.000000 9 C 3.361657 2.405001 1.511859 0.000000 10 C 2.184701 1.489497 2.408952 1.342676 0.000000 11 H 4.849299 3.745565 1.107918 2.213887 3.375028 12 H 4.319972 3.438189 2.244287 1.079707 2.161093 13 H 2.458746 2.223149 3.446067 2.156868 1.083494 14 C 4.661272 3.767524 2.502380 3.635706 4.154246 15 H 5.587151 4.615008 2.769115 4.007439 4.795414 16 H 4.985967 4.261925 3.509285 4.536370 4.854677 17 C 2.666494 2.496872 3.770598 4.158240 3.637250 18 H 2.486914 2.772639 4.621659 4.805066 4.016088 19 H 3.746965 3.499836 4.257705 4.854689 4.537230 11 12 13 14 15 11 H 0.000000 12 H 2.496116 0.000000 13 H 4.338744 2.600311 0.000000 14 C 2.696957 4.319077 5.152962 0.000000 15 H 2.507102 4.490106 5.802607 1.081024 0.000000 16 H 3.778728 5.263745 5.795838 1.082117 1.804434 17 C 4.680626 5.150911 4.329205 3.016720 4.096435 18 H 5.606787 5.806600 4.507077 4.096030 5.174996 19 H 5.001322 5.790003 5.276901 2.802221 3.838476 16 17 18 19 16 H 0.000000 17 C 2.810907 0.000000 18 H 3.844442 1.080142 0.000000 19 H 2.223479 1.080812 1.801795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3384917 1.1466825 0.9685846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9278990277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000662 0.000003 0.000487 Rot= 1.000000 -0.000089 0.000065 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308049479171E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.28D-02 Max=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.24D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003318718 -0.002007549 0.003874927 2 8 0.002693770 -0.002115588 -0.002966670 3 8 -0.001603007 0.000440514 -0.000740686 4 6 -0.000315344 0.000695684 -0.000494992 5 6 -0.000392749 0.000773382 -0.000806467 6 1 0.000005055 0.000048265 0.000000162 7 6 -0.000392654 0.000551926 -0.000263072 8 6 -0.001020116 0.001032348 -0.001167370 9 6 0.000632793 0.001172805 -0.000607677 10 6 0.000951435 0.000801539 -0.000118752 11 1 -0.000098155 0.000094243 -0.000111605 12 1 0.000161499 0.000154545 -0.000042697 13 1 0.000212743 0.000085557 0.000007534 14 6 0.001232470 -0.000811235 0.001131952 15 1 0.000126188 -0.000103271 0.000139937 16 1 0.000194555 -0.000164328 0.000174384 17 6 0.000745504 -0.000485952 0.001568543 18 1 0.000090505 -0.000102970 0.000188647 19 1 0.000094225 -0.000059914 0.000233902 ------------------------------------------------------------------- Cartesian Forces: Max 0.003874927 RMS 0.001115689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000222 at pt 26 Maximum DWI gradient std dev = 0.009930840 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30406 NET REACTION COORDINATE UP TO THIS POINT = 4.56755 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.574836 0.090207 -0.249292 2 8 0 -1.729075 1.472699 -0.678241 3 8 0 -0.584428 -0.885768 -1.225009 4 6 0 0.802161 0.830037 0.667917 5 6 0 1.450380 0.031977 -0.402022 6 1 0 -0.885445 0.724439 2.061154 7 6 0 -0.418924 0.151856 1.240102 8 6 0 0.703184 -1.267668 -0.680486 9 6 0 0.438601 -2.005257 0.613247 10 6 0 -0.151897 -1.275480 1.573113 11 1 0 1.147529 -1.890755 -1.481826 12 1 0 0.704204 -3.049343 0.684554 13 1 0 -0.442518 -1.645498 2.549025 14 6 0 2.503693 0.412288 -1.126107 15 1 0 2.923382 -0.180277 -1.926971 16 1 0 3.021576 1.350606 -0.976890 17 6 0 1.182584 2.055771 1.037929 18 1 0 0.672063 2.638333 1.790726 19 1 0 2.025177 2.574124 0.602776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455704 0.000000 3 O 1.698664 2.677973 0.000000 4 C 2.653062 2.938080 2.906851 0.000000 5 C 3.029628 3.501559 2.379077 1.483865 0.000000 6 H 2.493126 2.962414 3.671818 2.190953 3.464508 7 C 1.886327 2.672296 2.679707 1.509429 2.491032 8 C 2.686843 3.664082 1.449240 2.495666 1.524769 9 C 3.031315 4.296853 2.383071 2.859031 2.490942 10 C 2.685333 3.886975 2.858049 2.482501 2.859702 11 H 3.585333 4.498158 2.018818 3.484735 2.225891 12 H 3.990346 5.312901 3.160388 3.880652 3.351411 13 H 3.482154 4.668365 3.852358 3.349040 3.886600 14 C 4.184129 4.386500 3.351302 2.507638 1.333568 15 H 4.808506 5.092840 3.646258 3.500536 2.130788 16 H 4.821308 4.761595 4.250435 2.811082 2.130238 17 C 3.622671 3.429719 4.110459 1.335685 2.498182 18 H 3.962723 3.635927 4.805488 2.132501 3.493853 19 H 4.456002 4.116862 4.703370 2.131161 2.793299 6 7 8 9 10 6 H 0.000000 7 C 1.104364 0.000000 8 C 3.742836 2.638718 0.000000 9 C 3.361662 2.404461 1.512544 0.000000 10 C 2.185395 1.489794 2.410380 1.342611 0.000000 11 H 4.850250 3.746321 1.108073 2.214728 3.376348 12 H 4.320120 3.437692 2.244482 1.079696 2.160795 13 H 2.459838 2.223582 3.447481 2.157089 1.083410 14 C 4.662867 3.769411 2.502531 3.624153 4.145662 15 H 5.588454 4.616457 2.768650 3.994672 4.786168 16 H 4.988648 4.264868 3.509723 4.523507 4.844562 17 C 2.663865 2.496116 3.772004 4.150399 3.628290 18 H 2.482328 2.770561 4.622196 4.796237 4.005520 19 H 3.744318 3.499599 4.260726 4.846449 4.527765 11 12 13 14 15 11 H 0.000000 12 H 2.496410 0.000000 13 H 4.340064 2.600385 0.000000 14 C 2.696242 4.301109 5.140159 0.000000 15 H 2.505502 4.469491 5.788842 1.081044 0.000000 16 H 3.778019 5.243106 5.780022 1.082086 1.804411 17 C 4.682462 5.139640 4.315525 3.021492 4.101332 18 H 5.607878 5.794334 4.490936 4.100983 5.180181 19 H 5.005094 5.777113 5.261426 2.809190 3.846182 16 17 18 19 16 H 0.000000 17 C 2.817560 0.000000 18 H 3.852032 1.080145 0.000000 19 H 2.232745 1.080746 1.801740 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3423796 1.1434531 0.9694646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9774747677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000716 -0.000018 0.000494 Rot= 1.000000 -0.000125 0.000054 0.000066 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.313544616977E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.27D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.60D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.02D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002384005 -0.001067801 0.002580270 2 8 0.001622916 -0.001737684 -0.002609759 3 8 -0.001550019 0.000041232 -0.000206970 4 6 -0.000147633 0.000584877 -0.000219333 5 6 -0.000303890 0.000681797 -0.000610973 6 1 0.000012619 0.000020970 0.000012665 7 6 -0.000134066 0.000364731 -0.000078042 8 6 -0.000808171 0.000847647 -0.000903061 9 6 0.000508094 0.000808732 -0.000583147 10 6 0.000921004 0.000512342 -0.000113196 11 1 -0.000081451 0.000090821 -0.000095898 12 1 0.000108069 0.000099125 -0.000060174 13 1 0.000183978 0.000053094 -0.000004605 14 6 0.000909212 -0.000592527 0.001062770 15 1 0.000094225 -0.000070259 0.000120338 16 1 0.000142823 -0.000144773 0.000162622 17 6 0.000720921 -0.000365758 0.001235960 18 1 0.000106079 -0.000086390 0.000154527 19 1 0.000079295 -0.000040176 0.000156005 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609759 RMS 0.000829302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000155 at pt 25 Maximum DWI gradient std dev = 0.012669440 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30439 NET REACTION COORDINATE UP TO THIS POINT = 4.87194 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.582121 0.086808 -0.241250 2 8 0 -1.720404 1.462966 -0.696211 3 8 0 -0.595054 -0.886470 -1.225444 4 6 0 0.800890 0.834160 0.666322 5 6 0 1.446445 0.037361 -0.406312 6 1 0 -0.884004 0.725916 2.062979 7 6 0 -0.419531 0.154941 1.239565 8 6 0 0.696338 -1.260404 -0.688293 9 6 0 0.443290 -1.998753 0.607960 10 6 0 -0.143533 -1.271354 1.571844 11 1 0 1.139256 -1.881247 -1.492339 12 1 0 0.715273 -3.041242 0.678150 13 1 0 -0.424060 -1.641632 2.550527 14 6 0 2.512245 0.407643 -1.117139 15 1 0 2.933810 -0.187133 -1.915386 16 1 0 3.039018 1.339591 -0.959455 17 6 0 1.189629 2.053327 1.048817 18 1 0 0.683632 2.631179 1.808235 19 1 0 2.034731 2.571057 0.617880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455995 0.000000 3 O 1.700062 2.658261 0.000000 4 C 2.657247 2.934078 2.913419 0.000000 5 C 3.033464 3.485014 2.385825 1.483972 0.000000 6 H 2.491044 2.975892 3.673828 2.191173 3.464463 7 C 1.883898 2.674028 2.681719 1.509760 2.490904 8 C 2.684436 3.641077 1.447774 2.496620 1.525243 9 C 3.028698 4.285549 2.382583 2.855991 2.486127 10 C 2.683551 3.886785 2.859516 2.478930 2.855497 11 H 3.583902 4.471603 2.017088 3.485362 2.225955 12 H 3.988485 5.301818 3.159695 3.876366 3.344916 13 H 3.481757 4.675504 3.854539 3.343693 3.880812 14 C 4.199279 4.382488 3.367754 2.508263 1.333534 15 H 4.824044 5.086346 3.663055 3.501086 2.130717 16 H 4.841509 4.768292 4.269962 2.812086 2.130272 17 C 3.635116 3.444116 4.123077 1.335585 2.499495 18 H 3.975908 3.662834 4.817894 2.132367 3.494852 19 H 4.471154 4.129859 4.718910 2.131085 2.795473 6 7 8 9 10 6 H 0.000000 7 C 1.104427 0.000000 8 C 3.743321 2.639129 0.000000 9 C 3.361937 2.404535 1.513098 0.000000 10 C 2.186001 1.490269 2.411167 1.342589 0.000000 11 H 4.850895 3.746890 1.108203 2.215724 3.377387 12 H 4.320524 3.437813 2.244752 1.079669 2.160728 13 H 2.460597 2.224032 3.448273 2.157174 1.083339 14 C 4.663578 3.770043 2.502759 3.612102 4.135555 15 H 5.588985 4.616885 2.768383 3.981448 4.775599 16 H 4.990171 4.266222 3.510221 4.509893 4.832508 17 C 2.662800 2.495927 3.773817 4.143758 3.619997 18 H 2.480404 2.769857 4.623551 4.789018 3.996228 19 H 3.743244 3.499645 4.263505 4.839003 4.518739 11 12 13 14 15 11 H 0.000000 12 H 2.497273 0.000000 13 H 4.341215 2.600536 0.000000 14 C 2.695346 4.283337 5.125738 0.000000 15 H 2.503879 4.449075 5.773668 1.081052 0.000000 16 H 3.777150 5.222378 5.761994 1.082073 1.804373 17 C 4.684110 5.130014 4.302540 3.024723 4.104671 18 H 5.609222 5.783982 4.476035 4.104357 5.183776 19 H 5.007786 5.765632 5.246669 2.814013 3.851415 16 17 18 19 16 H 0.000000 17 C 2.821845 0.000000 18 H 3.856961 1.080121 0.000000 19 H 2.238992 1.080716 1.801673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3460453 1.1398074 0.9697266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9946363970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000764 -0.000032 0.000502 Rot= 1.000000 -0.000152 0.000049 0.000071 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317706137385E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.27D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001625085 -0.000407536 0.001683229 2 8 0.000842712 -0.001338321 -0.002074635 3 8 -0.001285396 -0.000198561 0.000067384 4 6 -0.000047995 0.000463338 -0.000078320 5 6 -0.000198860 0.000536363 -0.000450564 6 1 0.000012991 0.000007031 0.000013021 7 6 -0.000028181 0.000247361 -0.000034498 8 6 -0.000591301 0.000623961 -0.000668904 9 6 0.000433217 0.000543234 -0.000479878 10 6 0.000757934 0.000329915 -0.000135874 11 1 -0.000063398 0.000076257 -0.000074643 12 1 0.000079477 0.000066993 -0.000053820 13 1 0.000143420 0.000036434 -0.000015930 14 6 0.000613345 -0.000409135 0.000911455 15 1 0.000067147 -0.000043164 0.000095864 16 1 0.000089938 -0.000123413 0.000138324 17 6 0.000634433 -0.000304963 0.000935425 18 1 0.000098931 -0.000071880 0.000113092 19 1 0.000066671 -0.000033915 0.000109274 ------------------------------------------------------------------- Cartesian Forces: Max 0.002074635 RMS 0.000599113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.016978110 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30462 NET REACTION COORDINATE UP TO THIS POINT = 5.17656 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.588894 0.084719 -0.234089 2 8 0 -1.714870 1.453331 -0.715147 3 8 0 -0.606592 -0.888922 -1.224204 4 6 0 0.800172 0.838253 0.665383 5 6 0 1.442398 0.042744 -0.410355 6 1 0 -0.882266 0.726619 2.065059 7 6 0 -0.419573 0.157930 1.239037 8 6 0 0.689759 -1.253324 -0.696056 9 6 0 0.448808 -1.992803 0.602393 10 6 0 -0.134639 -1.267591 1.569971 11 1 0 1.131111 -1.871200 -1.503377 12 1 0 0.726852 -3.033732 0.671221 13 1 0 -0.405435 -1.638228 2.551185 14 6 0 2.520529 0.403398 -1.107327 15 1 0 2.944194 -0.192872 -1.903341 16 1 0 3.055923 1.328755 -0.940138 17 6 0 1.198007 2.050514 1.060083 18 1 0 0.697386 2.623773 1.826456 19 1 0 2.045648 2.567135 0.632841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456154 0.000000 3 O 1.700947 2.640751 0.000000 4 C 2.661672 2.934215 2.921071 0.000000 5 C 3.036703 3.471454 2.393473 1.484082 0.000000 6 H 2.489466 2.991803 3.674944 2.191381 3.464017 7 C 1.882226 2.678561 2.682989 1.509866 2.490120 8 C 2.682542 3.620578 1.446463 2.498079 1.525741 9 C 3.027876 4.277061 2.380941 2.853472 2.481196 10 C 2.682952 3.888741 2.858941 2.475222 2.850564 11 H 3.582616 4.446730 2.015544 3.486283 2.225933 12 H 3.988359 5.293180 3.157676 3.872683 3.338641 13 H 3.482366 4.684152 3.854282 3.338067 3.874387 14 C 4.213248 4.381183 3.385651 2.508232 1.333495 15 H 4.838630 5.082191 3.681548 3.501198 2.130707 16 H 4.860088 4.777720 4.291014 2.811886 2.130248 17 C 3.647745 3.463079 4.137007 1.335529 2.500610 18 H 3.989952 3.694409 4.831760 2.132308 3.495722 19 H 4.485961 4.147182 4.735749 2.131033 2.797269 6 7 8 9 10 6 H 0.000000 7 C 1.104447 0.000000 8 C 3.743686 2.639477 0.000000 9 C 3.362500 2.405214 1.513557 0.000000 10 C 2.186533 1.490910 2.411371 1.342591 0.000000 11 H 4.851399 3.747375 1.108300 2.216887 3.378155 12 H 4.321144 3.438519 2.245145 1.079620 2.160827 13 H 2.460931 2.224436 3.448503 2.157139 1.083274 14 C 4.663423 3.769600 2.503116 3.599576 4.124324 15 H 5.588868 4.616550 2.768497 3.968048 4.764255 16 H 4.990301 4.265995 3.510761 4.495464 4.818853 17 C 2.662744 2.496089 3.775935 4.137534 3.611889 18 H 2.480207 2.770025 4.625473 4.782561 3.987576 19 H 3.743184 3.499865 4.266182 4.831548 4.509654 11 12 13 14 15 11 H 0.000000 12 H 2.498756 0.000000 13 H 4.342202 2.600725 0.000000 14 C 2.694649 4.265486 5.110207 0.000000 15 H 2.502804 4.428935 5.757766 1.081049 0.000000 16 H 3.776487 5.201187 5.742240 1.082075 1.804326 17 C 4.685684 5.120816 4.289664 3.026503 4.106559 18 H 5.610765 5.774322 4.461625 4.106215 5.185847 19 H 5.009852 5.754164 5.231914 2.816994 3.854509 16 17 18 19 16 H 0.000000 17 C 2.823769 0.000000 18 H 3.859250 1.080081 0.000000 19 H 2.242432 1.080708 1.801592 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3496819 1.1357709 0.9693948 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9849475899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000807 -0.000041 0.000515 Rot= 1.000000 -0.000170 0.000049 0.000075 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320686962670E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.27D-02 Max=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001045464 -0.000038396 0.000981434 2 8 0.000329499 -0.000956070 -0.001429347 3 8 -0.000904617 -0.000261971 0.000170338 4 6 0.000012842 0.000347414 -0.000014724 5 6 -0.000081486 0.000385096 -0.000325604 6 1 0.000009715 0.000002168 0.000007014 7 6 0.000001265 0.000166517 -0.000039059 8 6 -0.000386007 0.000410776 -0.000443184 9 6 0.000347919 0.000354826 -0.000333471 10 6 0.000528402 0.000215705 -0.000127147 11 1 -0.000046153 0.000056330 -0.000049412 12 1 0.000058314 0.000047384 -0.000037630 13 1 0.000097400 0.000027096 -0.000020851 14 6 0.000359011 -0.000262323 0.000683253 15 1 0.000043382 -0.000023854 0.000069039 16 1 0.000042608 -0.000099845 0.000101302 17 6 0.000501493 -0.000278224 0.000658746 18 1 0.000080088 -0.000060438 0.000072873 19 1 0.000051788 -0.000032191 0.000076431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001429347 RMS 0.000401139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024075918 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30478 NET REACTION COORDINATE UP TO THIS POINT = 5.48134 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.595427 0.083510 -0.227932 2 8 0 -1.712658 1.443851 -0.734201 3 8 0 -0.618294 -0.892631 -1.221736 4 6 0 0.799999 0.842194 0.664743 5 6 0 1.438529 0.048058 -0.414356 6 1 0 -0.880654 0.727390 2.066585 7 6 0 -0.419516 0.161152 1.238005 8 6 0 0.683684 -1.246518 -0.703521 9 6 0 0.455232 -1.986934 0.597116 10 6 0 -0.125800 -1.263680 1.567637 11 1 0 1.123264 -1.861196 -1.514332 12 1 0 0.739634 -3.026141 0.664952 13 1 0 -0.387563 -1.634498 2.551162 14 6 0 2.528523 0.399512 -1.097364 15 1 0 2.954493 -0.197789 -1.891352 16 1 0 3.071975 1.318317 -0.920258 17 6 0 1.208134 2.046745 1.072231 18 1 0 0.713474 2.615410 1.845799 19 1 0 2.058938 2.561508 0.649042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456221 0.000000 3 O 1.701554 2.625732 0.000000 4 C 2.666558 2.938108 2.929159 0.000000 5 C 3.039884 3.461289 2.401516 1.484192 0.000000 6 H 2.488029 3.008313 3.675099 2.191560 3.463404 7 C 1.880894 2.684609 2.683337 1.509856 2.489059 8 C 2.681326 3.602983 1.445314 2.499678 1.526215 9 C 3.028637 4.271117 2.378693 2.850860 2.476114 10 C 2.683056 3.891953 2.856716 2.471240 2.845360 11 H 3.581618 4.424296 2.014139 3.487289 2.225890 12 H 3.989947 5.286983 3.155222 3.868805 3.332274 13 H 3.483368 4.693157 3.852060 3.332100 3.867804 14 C 4.226433 4.382939 3.404051 2.507745 1.333458 15 H 4.852615 5.080973 3.700811 3.501005 2.130753 16 H 4.877367 4.789895 4.312455 2.810836 2.130174 17 C 3.661238 3.486790 4.151874 1.335502 2.501554 18 H 4.005234 3.730290 4.846621 2.132294 3.496470 19 H 4.501548 4.169827 4.753784 2.131013 2.798778 6 7 8 9 10 6 H 0.000000 7 C 1.104454 0.000000 8 C 3.743922 2.639717 0.000000 9 C 3.363256 2.406283 1.513956 0.000000 10 C 2.187033 1.491668 2.411165 1.342612 0.000000 11 H 4.851745 3.747722 1.108365 2.218172 3.378715 12 H 4.321909 3.439601 2.245641 1.079554 2.161038 13 H 2.460990 2.224807 3.448342 2.157038 1.083212 14 C 4.662678 3.768514 2.503590 3.586771 4.112648 15 H 5.588343 4.615805 2.768998 3.954722 4.752782 16 H 4.989360 4.264697 3.511308 4.480453 4.804383 17 C 2.663170 2.496435 3.778085 4.130759 3.603293 18 H 2.480849 2.770643 4.627571 4.775717 3.978580 19 H 3.743610 3.500189 4.268702 4.823163 4.499884 11 12 13 14 15 11 H 0.000000 12 H 2.500709 0.000000 13 H 4.343067 2.600967 0.000000 14 C 2.694331 4.247468 5.094360 0.000000 15 H 2.502492 4.409066 5.741900 1.081035 0.000000 16 H 3.776202 5.179480 5.721738 1.082085 1.804273 17 C 4.687165 5.110727 4.276101 3.027201 4.107375 18 H 5.612344 5.763869 4.446521 4.106923 5.186768 19 H 5.011585 5.741309 5.216311 2.818629 3.856079 16 17 18 19 16 H 0.000000 17 C 2.823920 0.000000 18 H 3.859541 1.080036 0.000000 19 H 2.243764 1.080711 1.801501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3535100 1.1311546 0.9685131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9511774881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000854 -0.000049 0.000540 Rot= 1.000000 -0.000181 0.000050 0.000082 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322565702618E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.27D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000570990 0.000101494 0.000412636 2 8 0.000026027 -0.000600684 -0.000751338 3 8 -0.000472962 -0.000195265 0.000147258 4 6 0.000054400 0.000257216 0.000019909 5 6 0.000030024 0.000243644 -0.000215700 6 1 0.000004436 0.000002629 -0.000000502 7 6 -0.000000984 0.000106059 -0.000047601 8 6 -0.000202482 0.000219166 -0.000226248 9 6 0.000220306 0.000209542 -0.000175380 10 6 0.000280589 0.000139123 -0.000080133 11 1 -0.000028773 0.000033953 -0.000022665 12 1 0.000034863 0.000033354 -0.000019633 13 1 0.000052357 0.000021337 -0.000019573 14 6 0.000132831 -0.000143320 0.000406019 15 1 0.000019922 -0.000010687 0.000040669 16 1 0.000002726 -0.000074284 0.000056047 17 6 0.000330053 -0.000260743 0.000393399 18 1 0.000055386 -0.000050951 0.000033854 19 1 0.000032272 -0.000031585 0.000048982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751338 RMS 0.000223194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039618955 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30469 NET REACTION COORDINATE UP TO THIS POINT = 5.78603 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.601776 0.082284 -0.223558 2 8 0 -1.715626 1.434317 -0.752213 3 8 0 -0.628514 -0.896773 -1.219039 4 6 0 0.800907 0.845858 0.664422 5 6 0 1.435309 0.053270 -0.418391 6 1 0 -0.880076 0.730167 2.065966 7 6 0 -0.419875 0.165522 1.235758 8 6 0 0.678705 -1.240237 -0.709810 9 6 0 0.461840 -1.980466 0.593341 10 6 0 -0.118171 -1.258461 1.565444 11 1 0 1.116672 -1.852468 -1.523395 12 1 0 0.752774 -3.017776 0.661349 13 1 0 -0.372295 -1.628650 2.551129 14 6 0 2.535382 0.396464 -1.089240 15 1 0 2.963208 -0.201722 -1.881544 16 1 0 3.085754 1.309409 -0.903447 17 6 0 1.222084 2.040701 1.087000 18 1 0 0.734140 2.604629 1.868207 19 1 0 2.077878 2.551952 0.669611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456170 0.000000 3 O 1.701992 2.614138 0.000000 4 C 2.672908 2.947215 2.937249 0.000000 5 C 3.043466 3.456460 2.408938 1.484299 0.000000 6 H 2.486468 3.022600 3.674436 2.191669 3.462835 7 C 1.879740 2.690881 2.682915 1.509831 2.488075 8 C 2.680690 3.589966 1.444335 2.501047 1.526609 9 C 3.029979 4.267625 2.376549 2.847477 2.471301 10 C 2.683134 3.895440 2.853877 2.466719 2.840693 11 H 3.580894 4.406766 2.012873 3.488153 2.225848 12 H 3.992160 5.283208 3.153169 3.863935 3.326111 13 H 3.483935 4.700891 3.849086 3.325546 3.861908 14 C 4.238419 4.388826 3.420460 2.507128 1.333410 15 H 4.865044 5.083650 3.717859 3.500702 2.130801 16 H 4.892957 4.805385 4.331584 2.809559 2.130055 17 C 3.677927 3.518600 4.167887 1.335520 2.502309 18 H 4.024202 3.773272 4.862893 2.132330 3.497085 19 H 4.520715 4.202542 4.773390 2.131066 2.800010 6 7 8 9 10 6 H 0.000000 7 C 1.104470 0.000000 8 C 3.743958 2.639749 0.000000 9 C 3.364059 2.407361 1.514323 0.000000 10 C 2.187616 1.492463 2.410835 1.342642 0.000000 11 H 4.851857 3.747824 1.108405 2.219406 3.379142 12 H 4.322757 3.440704 2.246154 1.079481 2.161278 13 H 2.461146 2.225201 3.448070 2.156963 1.083141 14 C 4.661763 3.767293 2.503998 3.574976 4.102129 15 H 5.587672 4.614942 2.769554 3.942820 4.742712 16 H 4.988060 4.263111 3.511706 4.466384 4.791087 17 C 2.663635 2.496889 3.779992 4.122070 3.593002 18 H 2.481614 2.771459 4.629497 4.766816 3.967564 19 H 3.744089 3.500620 4.270970 4.812506 4.488251 11 12 13 14 15 11 H 0.000000 12 H 2.502693 0.000000 13 H 4.343830 2.601292 0.000000 14 C 2.694238 4.230755 5.080153 0.000000 15 H 2.502584 4.391183 5.728027 1.081021 0.000000 16 H 3.776120 5.159062 5.703016 1.082080 1.804219 17 C 4.688500 5.098002 4.260265 3.027257 4.107581 18 H 5.613823 5.750504 4.428457 4.106940 5.187001 19 H 5.013193 5.725194 5.198163 2.819396 3.856801 16 17 18 19 16 H 0.000000 17 C 2.823107 0.000000 18 H 3.858724 1.079995 0.000000 19 H 2.243711 1.080729 1.801400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576593 1.1253253 0.9671531 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8844253207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000900 -0.000046 0.000589 Rot= 1.000000 -0.000182 0.000044 0.000107 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323419261578E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.27D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000151157 0.000097813 0.000008066 2 8 -0.000089338 -0.000270216 -0.000155024 3 8 -0.000069889 -0.000060631 0.000046491 4 6 0.000095998 0.000229628 0.000067377 5 6 0.000089831 0.000111077 -0.000091345 6 1 -0.000000438 0.000004522 -0.000004290 7 6 -0.000001301 0.000055360 -0.000032150 8 6 -0.000050478 0.000052615 -0.000035046 9 6 0.000053663 0.000075522 -0.000035474 10 6 0.000051415 0.000066995 -0.000013316 11 1 -0.000009993 0.000010652 -0.000000135 12 1 0.000006949 0.000019235 -0.000004831 13 1 0.000012440 0.000014434 -0.000013219 14 6 -0.000049569 -0.000032347 0.000112068 15 1 -0.000001452 -0.000000354 0.000011046 16 1 -0.000023112 -0.000040475 0.000010489 17 6 0.000109045 -0.000254814 0.000113909 18 1 0.000026816 -0.000044201 -0.000006933 19 1 0.000000571 -0.000034816 0.000022316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270216 RMS 0.000082206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.101590246 at pt 149 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30123 NET REACTION COORDINATE UP TO THIS POINT = 6.08726 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001327 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.575336 0.124865 -0.427581 2 8 0 -1.839233 1.512241 -0.614989 3 8 0 -0.765872 -0.806832 -1.206101 4 6 0 0.823288 0.802758 0.699223 5 6 0 1.468978 -0.002030 -0.371686 6 1 0 -0.767804 0.700856 2.204707 7 6 0 -0.209354 0.096443 1.489042 8 6 0 0.976965 -1.398043 -0.506665 9 6 0 0.448321 -2.054197 0.590092 10 6 0 -0.168856 -1.277438 1.604741 11 1 0 1.262246 -1.941284 -1.408994 12 1 0 0.366905 -3.135949 0.612523 13 1 0 -0.708968 -1.786086 2.404037 14 6 0 2.452833 0.451948 -1.160804 15 1 0 2.912351 -0.139331 -1.939889 16 1 0 2.866800 1.447989 -1.084888 17 6 0 1.160041 2.072224 0.972906 18 1 0 0.690454 2.656057 1.750898 19 1 0 1.919789 2.619336 0.434969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.424631 0.000000 3 O 1.459241 2.622902 0.000000 4 C 2.735438 3.052791 2.957443 0.000000 5 C 3.047471 3.646433 2.517640 1.487093 0.000000 6 H 2.812973 3.123618 3.729174 2.192815 3.483539 7 C 2.353754 3.014620 2.896449 1.479542 2.507749 8 C 2.973171 4.051229 1.968813 2.514220 1.486320 9 C 3.143113 4.405065 2.501298 2.883522 2.485587 10 C 2.841650 3.936961 2.911827 2.476192 2.866257 11 H 3.644724 4.709187 2.332683 3.488126 2.208948 12 H 3.935356 5.289565 3.164706 3.966007 3.464777 13 H 3.524258 4.612047 3.741026 3.457790 3.953598 14 C 4.107401 4.454656 3.456392 2.497636 1.340438 15 H 4.743017 5.201980 3.809636 3.495229 2.135752 16 H 4.681376 4.729871 4.277291 2.788425 2.136614 17 C 3.638112 3.439568 4.092210 1.341585 2.491165 18 H 4.035654 3.647608 4.780829 2.135037 3.489540 19 H 4.379758 4.056885 4.652367 2.138248 2.779476 6 7 8 9 10 6 H 0.000000 7 C 1.090577 0.000000 8 C 3.847223 2.761102 0.000000 9 C 3.417054 2.421962 1.383068 0.000000 10 C 2.152287 1.379338 2.405304 1.419076 0.000000 11 H 4.915367 3.836215 1.091189 2.161381 3.401668 12 H 4.306238 3.398340 2.155243 1.085043 2.173845 13 H 2.495611 2.151916 3.386020 2.168317 1.090559 14 C 4.664881 3.772971 2.455311 3.655744 4.184766 15 H 5.605990 4.643080 2.717389 4.017332 4.832548 16 H 4.958829 4.232555 3.464927 4.573828 4.886436 17 C 2.667315 2.458730 3.776957 4.204812 3.658609 18 H 2.480982 2.725775 4.649129 4.857220 4.028915 19 H 3.746424 3.465446 4.232603 4.902162 4.573363 11 12 13 14 15 11 H 0.000000 12 H 2.513045 0.000000 13 H 4.295227 2.487801 0.000000 14 C 2.684521 4.513179 5.264396 0.000000 15 H 2.500346 4.687624 5.890283 1.080620 0.000000 16 H 3.763882 5.490279 5.951298 1.081309 1.803520 17 C 4.668205 5.280531 4.519722 2.974781 4.055359 18 H 5.607798 5.911676 4.702936 4.054883 5.135457 19 H 4.963045 5.963747 5.495029 2.743756 3.772979 16 17 18 19 16 H 0.000000 17 C 2.745399 0.000000 18 H 3.773273 1.080112 0.000000 19 H 2.139825 1.079780 1.801189 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2930898 1.0960074 0.9333028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2172936666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= -0.009999 -0.000698 -0.005707 Rot= 1.000000 0.000132 -0.000191 0.000388 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916911281149E-02 A.U. after 19 cycles NFock= 18 Conv=0.44D-08 -V/T= 1.0003 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=1.41D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.73D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.15D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.95D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002389329 0.001017278 -0.002744623 2 8 -0.000591495 0.000209292 0.000128332 3 8 -0.003957764 0.000960086 -0.002249202 4 6 0.000183387 -0.000204406 0.000141338 5 6 0.000360571 -0.000418214 0.000232451 6 1 0.000137307 0.000008278 0.000137771 7 6 0.002249289 -0.000019945 0.002525767 8 6 0.004176848 -0.001336556 0.001876522 9 6 0.000347046 -0.000365437 -0.000042880 10 6 -0.000123367 -0.000002461 0.000406121 11 1 0.000350473 -0.000102730 0.000143301 12 1 -0.000176375 0.000068615 -0.000053386 13 1 -0.000105199 -0.000005475 -0.000156268 14 6 -0.000219263 0.000197462 -0.000052074 15 1 0.000030209 0.000007300 0.000036547 16 1 -0.000113205 0.000046391 -0.000088752 17 6 -0.000118434 -0.000065523 -0.000181622 18 1 0.000014822 -0.000008524 0.000003733 19 1 -0.000055523 0.000014570 -0.000063076 ------------------------------------------------------------------- Cartesian Forces: Max 0.004176848 RMS 0.001122767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002967 at pt 30 Maximum DWI gradient std dev = 0.050712326 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 0.30504 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.580153 0.126359 -0.434205 2 8 0 -1.841980 1.513530 -0.614450 3 8 0 -0.784348 -0.801386 -1.215184 4 6 0 0.824737 0.801440 0.700110 5 6 0 1.471165 -0.004280 -0.369833 6 1 0 -0.758849 0.701331 2.214126 7 6 0 -0.196050 0.094198 1.504076 8 6 0 1.000712 -1.407152 -0.493983 9 6 0 0.451487 -2.055636 0.587884 10 6 0 -0.169838 -1.275104 1.607384 11 1 0 1.283851 -1.947106 -1.398532 12 1 0 0.353903 -3.136455 0.609123 13 1 0 -0.719256 -1.788915 2.396819 14 6 0 2.451777 0.453387 -1.161444 15 1 0 2.914544 -0.138654 -1.938021 16 1 0 2.859105 1.452324 -1.091055 17 6 0 1.159436 2.072095 0.971666 18 1 0 0.691396 2.655650 1.750894 19 1 0 1.916026 2.620537 0.430335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.423126 0.000000 3 O 1.450498 2.615015 0.000000 4 C 2.743337 3.057208 2.970952 0.000000 5 C 3.054791 3.652467 2.537190 1.487223 0.000000 6 H 2.831746 3.135870 3.744192 2.193173 3.485354 7 C 2.381954 3.035085 2.922763 1.479378 2.510147 8 C 3.002681 4.077474 2.018297 2.516883 1.484853 9 C 3.151718 4.409597 2.520215 2.883538 2.482947 10 C 2.849766 3.938157 2.927273 2.474744 2.866578 11 H 3.664928 4.728806 2.371442 3.488493 2.206327 12 H 3.933835 5.285962 3.174313 3.966986 3.466577 13 H 3.524786 4.608079 3.745133 3.460156 3.954394 14 C 4.110022 4.456395 3.471289 2.496754 1.340786 15 H 4.746998 5.206350 3.826683 3.494396 2.135559 16 H 4.679385 4.725579 4.285949 2.787575 2.137342 17 C 3.642487 3.440387 4.100915 1.341764 2.491611 18 H 4.041275 3.649285 4.788166 2.135421 3.490093 19 H 4.380824 4.054584 4.659325 2.138412 2.779899 6 7 8 9 10 6 H 0.000000 7 C 1.090653 0.000000 8 C 3.856891 2.771016 0.000000 9 C 3.422052 2.424974 1.375723 0.000000 10 C 2.149736 1.373443 2.409018 1.426414 0.000000 11 H 4.923224 3.844757 1.090838 2.156491 3.405925 12 H 4.306141 3.397132 2.150743 1.085423 2.176111 13 H 2.497253 2.148686 3.385375 2.171181 1.090445 14 C 4.665197 3.774255 2.452081 3.654655 4.186520 15 H 5.607112 4.645218 2.712395 4.015179 4.834752 16 H 4.957600 4.232397 3.462184 4.573974 4.888244 17 C 2.665055 2.456193 3.778687 4.205549 3.657164 18 H 2.477328 2.722043 4.652043 4.858638 4.026555 19 H 3.744358 3.463550 4.232546 4.902682 4.572996 11 12 13 14 15 11 H 0.000000 12 H 2.511978 0.000000 13 H 4.294432 2.482617 0.000000 14 C 2.680043 4.519176 5.267315 0.000000 15 H 2.494134 4.693787 5.892258 1.080619 0.000000 16 H 3.759267 5.497594 5.956137 1.081085 1.803229 17 C 4.667686 5.282927 4.524152 2.973300 4.053898 18 H 5.608498 5.913208 4.707581 4.053469 5.134064 19 H 4.960621 5.967844 5.500459 2.741775 3.770847 16 17 18 19 16 H 0.000000 17 C 2.743685 0.000000 18 H 3.771423 1.080183 0.000000 19 H 2.137463 1.079933 1.801341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2900807 1.0895360 0.9296485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8246923406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= -0.000012 -0.000031 -0.000004 Rot= 1.000000 0.000008 0.000028 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.826653878443E-02 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 1.0002 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=1.41D-02 Max=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.94D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.19D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.06D-07 Max=5.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003682928 0.001432613 -0.004584313 2 8 -0.001042993 0.000506441 0.000229972 3 8 -0.006446838 0.001543671 -0.003605392 4 6 0.000456403 -0.000388172 0.000368563 5 6 0.000796153 -0.000666817 0.000567099 6 1 0.000247098 0.000004371 0.000251313 7 6 0.003559297 -0.000268139 0.003942471 8 6 0.006278855 -0.002119270 0.003084773 9 6 0.000612272 -0.000484930 -0.000066531 10 6 -0.000165476 0.000104445 0.000588804 11 1 0.000589204 -0.000176311 0.000254222 12 1 -0.000265101 0.000050851 -0.000076696 13 1 -0.000193674 -0.000033203 -0.000193475 14 6 -0.000336015 0.000406696 -0.000164118 15 1 0.000052870 0.000020705 0.000049996 16 1 -0.000198111 0.000088637 -0.000153642 17 6 -0.000183305 -0.000039343 -0.000377403 18 1 0.000023477 -0.000010627 -0.000002226 19 1 -0.000101188 0.000028381 -0.000113415 ------------------------------------------------------------------- Cartesian Forces: Max 0.006446838 RMS 0.001781424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005546 at pt 14 Maximum DWI gradient std dev = 0.024910221 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.61003 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.585288 0.128177 -0.440889 2 8 0 -1.845072 1.515267 -0.613768 3 8 0 -0.802694 -0.796896 -1.225232 4 6 0 0.826872 0.799849 0.701645 5 6 0 1.474252 -0.006733 -0.367320 6 1 0 -0.747668 0.701336 2.225365 7 6 0 -0.182603 0.092097 1.518841 8 6 0 1.023730 -1.415598 -0.481575 9 6 0 0.454324 -2.057192 0.586568 10 6 0 -0.170695 -1.273587 1.609897 11 1 0 1.308765 -1.953980 -1.386209 12 1 0 0.342336 -3.137007 0.606104 13 1 0 -0.728878 -1.791520 2.390296 14 6 0 2.450625 0.455101 -1.162254 15 1 0 2.916886 -0.137566 -1.936263 16 1 0 2.850317 1.457329 -1.098061 17 6 0 1.158773 2.072085 0.970115 18 1 0 0.692286 2.655422 1.750524 19 1 0 1.911491 2.622105 0.424757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421757 0.000000 3 O 1.443402 2.608934 0.000000 4 C 2.752280 3.062910 2.986292 0.000000 5 C 3.063396 3.659936 2.558291 1.487402 0.000000 6 H 2.852899 3.150787 3.762227 2.193309 3.487164 7 C 2.410263 3.055690 2.950383 1.479108 2.512476 8 C 3.031810 4.103348 2.066795 2.519320 1.483552 9 C 3.160937 4.414804 2.539894 2.883526 2.480834 10 C 2.858626 3.940296 2.943572 2.473702 2.867082 11 H 3.688435 4.751739 2.413092 3.489260 2.203926 12 H 3.933619 5.283606 3.184494 3.967712 3.468054 13 H 3.526229 4.604903 3.750570 3.462239 3.955211 14 C 4.112887 4.458453 3.486480 2.495906 1.341087 15 H 4.751456 5.211246 3.843898 3.493633 2.135390 16 H 4.676870 4.720654 4.294437 2.786674 2.137993 17 C 3.646859 3.441194 4.110712 1.341945 2.491935 18 H 4.046801 3.650755 4.796727 2.135745 3.490531 19 H 4.381379 4.051591 4.666780 2.138616 2.780171 6 7 8 9 10 6 H 0.000000 7 C 1.090710 0.000000 8 C 3.866108 2.780296 0.000000 9 C 3.426357 2.427808 1.369962 0.000000 10 C 2.147562 1.368768 2.412690 1.432441 0.000000 11 H 4.931845 3.853560 1.090625 2.152341 3.410042 12 H 4.306158 3.396433 2.147229 1.085782 2.177873 13 H 2.498377 2.146128 3.385350 2.173473 1.090342 14 C 4.665370 3.775438 2.449259 3.654478 4.188616 15 H 5.608197 4.647292 2.708048 4.014206 4.837246 16 H 4.956025 4.232096 3.459796 4.574999 4.890547 17 C 2.662541 2.453720 3.780155 4.206457 3.656546 18 H 2.473336 2.718408 4.654603 4.860056 4.025124 19 H 3.742014 3.461674 4.232328 4.903604 4.573453 11 12 13 14 15 11 H 0.000000 12 H 2.510548 0.000000 13 H 4.294226 2.478139 0.000000 14 C 2.675382 4.524954 5.270404 0.000000 15 H 2.487563 4.699849 5.894597 1.080622 0.000000 16 H 3.754523 5.504731 5.961065 1.080896 1.802971 17 C 4.667329 5.285235 4.528530 2.971618 4.052228 18 H 5.609432 5.914760 4.712145 4.051845 5.132449 19 H 4.958168 5.971809 5.505904 2.739557 3.768424 16 17 18 19 16 H 0.000000 17 C 2.741641 0.000000 18 H 3.769212 1.080246 0.000000 19 H 2.134730 1.080056 1.801452 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2867471 1.0827571 0.9256981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4023551870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000050 -0.000031 0.000024 Rot= 1.000000 0.000018 0.000020 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.706313749936E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0002 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=1.42D-02 Max=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.05D-06 Max=7.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.87D-06 Max=1.99D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.19D-07 Max=4.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.15D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.88D-09 Max=3.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004649210 0.001847172 -0.005574609 2 8 -0.001377776 0.000815431 0.000333450 3 8 -0.007561687 0.001538259 -0.004556475 4 6 0.000789500 -0.000551022 0.000630338 5 6 0.001197090 -0.000827336 0.000880792 6 1 0.000345454 -0.000004607 0.000337878 7 6 0.004271976 -0.000441280 0.004576239 8 6 0.007181955 -0.002406075 0.003716096 9 6 0.000674924 -0.000560848 0.000029063 10 6 -0.000177708 0.000043496 0.000681252 11 1 0.000752899 -0.000221040 0.000350575 12 1 -0.000276818 0.000037063 -0.000078390 13 1 -0.000219618 -0.000042568 -0.000192051 14 6 -0.000418213 0.000581781 -0.000261673 15 1 0.000064359 0.000038193 0.000051148 16 1 -0.000262803 0.000121479 -0.000201170 17 6 -0.000218867 -0.000003751 -0.000548600 18 1 0.000025529 -0.000006782 -0.000014971 19 1 -0.000140986 0.000042438 -0.000158891 ------------------------------------------------------------------- Cartesian Forces: Max 0.007561687 RMS 0.002125000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003894 at pt 67 Maximum DWI gradient std dev = 0.014348169 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 0.91506 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.590820 0.130273 -0.447695 2 8 0 -1.848494 1.517460 -0.612919 3 8 0 -0.820684 -0.793259 -1.236020 4 6 0 0.829791 0.797967 0.703841 5 6 0 1.478215 -0.009356 -0.364164 6 1 0 -0.734333 0.700881 2.238183 7 6 0 -0.169027 0.089992 1.533210 8 6 0 1.045917 -1.423411 -0.469313 9 6 0 0.456800 -2.058845 0.586015 10 6 0 -0.171431 -1.272790 1.612300 11 1 0 1.336402 -1.961689 -1.372141 12 1 0 0.332295 -3.137646 0.603531 13 1 0 -0.737666 -1.793881 2.384616 14 6 0 2.449356 0.457099 -1.163256 15 1 0 2.919223 -0.135956 -1.934786 16 1 0 2.840472 1.462952 -1.105809 17 6 0 1.158085 2.072182 0.968246 18 1 0 0.693069 2.655417 1.749684 19 1 0 1.906200 2.624016 0.418214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.420557 0.000000 3 O 1.437873 2.604625 0.000000 4 C 2.762464 3.069974 3.003187 0.000000 5 C 3.073345 3.668793 2.580615 1.487569 0.000000 6 H 2.876300 3.168112 3.782856 2.193197 3.488842 7 C 2.438667 3.076385 2.978829 1.478756 2.514618 8 C 3.060520 4.128797 2.114032 2.521413 1.482393 9 C 3.170732 4.420609 2.559977 2.883467 2.479221 10 C 2.868245 3.943303 2.960475 2.473010 2.867753 11 H 3.714772 4.777495 2.456985 3.490281 2.201757 12 H 3.934811 5.282575 3.195224 3.968200 3.469260 13 H 3.528771 4.602623 3.757279 3.464044 3.956065 14 C 4.116049 4.460802 3.501692 2.495042 1.341358 15 H 4.756344 5.216536 3.860988 3.492892 2.135272 16 H 4.673917 4.715116 4.302500 2.785655 2.138568 17 C 3.651352 3.441993 4.121294 1.342128 2.492107 18 H 4.052280 3.651901 4.806167 2.136024 3.490819 19 H 4.381518 4.047893 4.674415 2.138853 2.780276 6 7 8 9 10 6 H 0.000000 7 C 1.090754 0.000000 8 C 3.874590 2.788651 0.000000 9 C 3.429949 2.430296 1.365486 0.000000 10 C 2.145686 1.365077 2.416141 1.437295 0.000000 11 H 4.940816 3.862224 1.090515 2.148840 3.413947 12 H 4.306283 3.396067 2.144493 1.086102 2.179229 13 H 2.499058 2.144113 3.385754 2.175298 1.090243 14 C 4.665307 3.776457 2.446940 3.655161 4.191032 15 H 5.609139 4.649230 2.704520 4.014408 4.840078 16 H 4.954015 4.231610 3.457839 4.576813 4.893257 17 C 2.659784 2.451426 3.781313 4.207527 3.656673 18 H 2.469072 2.715046 4.656746 4.861503 4.024555 19 H 3.739405 3.459922 4.231957 4.904907 4.574657 11 12 13 14 15 11 H 0.000000 12 H 2.508862 0.000000 13 H 4.294548 2.474426 0.000000 14 C 2.670736 4.530527 5.273653 0.000000 15 H 2.480966 4.705889 5.897354 1.080624 0.000000 16 H 3.749844 5.511651 5.965995 1.080747 1.802751 17 C 4.667046 5.287461 4.532815 2.969709 4.050318 18 H 5.610466 5.916367 4.716608 4.049983 5.130579 19 H 4.955677 5.975639 5.511313 2.737078 3.765670 16 17 18 19 16 H 0.000000 17 C 2.739213 0.000000 18 H 3.766583 1.080300 0.000000 19 H 2.131567 1.080154 1.801523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2831653 1.0757245 0.9214750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9564128560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000106 -0.000028 0.000049 Rot= 1.000000 0.000029 0.000011 -0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.572087508402E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0002 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=1.42D-02 Max=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.04D-07 Max=8.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.005194763 0.002119227 -0.006067858 2 8 -0.001602578 0.001058678 0.000427811 3 8 -0.007884405 0.001332534 -0.005059426 4 6 0.001111843 -0.000674474 0.000884651 5 6 0.001548833 -0.000915437 0.001149074 6 1 0.000419439 -0.000018410 0.000395396 7 6 0.004551675 -0.000570525 0.004704573 8 6 0.007283501 -0.002399944 0.003960184 9 6 0.000653536 -0.000592652 0.000164986 10 6 -0.000163885 -0.000072908 0.000701994 11 1 0.000848742 -0.000243333 0.000426557 12 1 -0.000251175 0.000023585 -0.000069828 13 1 -0.000215343 -0.000043596 -0.000170886 14 6 -0.000478121 0.000712831 -0.000345199 15 1 0.000064931 0.000056691 0.000042498 16 1 -0.000306613 0.000140172 -0.000230140 17 6 -0.000237514 0.000034868 -0.000689830 18 1 0.000022220 0.000000798 -0.000031382 19 1 -0.000170324 0.000051895 -0.000193173 ------------------------------------------------------------------- Cartesian Forces: Max 0.007884405 RMS 0.002258748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002568 at pt 45 Maximum DWI gradient std dev = 0.009791526 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 1.22012 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.596660 0.132591 -0.454671 2 8 0 -1.852228 1.520033 -0.611890 3 8 0 -0.838340 -0.790320 -1.247319 4 6 0 0.833515 0.795809 0.706700 5 6 0 1.483025 -0.012119 -0.360376 6 1 0 -0.719155 0.699952 2.252273 7 6 0 -0.155397 0.087785 1.547113 8 6 0 1.067170 -1.430627 -0.457144 9 6 0 0.458988 -2.060569 0.586092 10 6 0 -0.172049 -1.272587 1.614605 11 1 0 1.366068 -1.969984 -1.356529 12 1 0 0.323741 -3.138394 0.601404 13 1 0 -0.745645 -1.796021 2.379742 14 6 0 2.447955 0.459349 -1.164453 15 1 0 2.921357 -0.133779 -1.933758 16 1 0 2.829732 1.469043 -1.114122 17 6 0 1.157366 2.072386 0.966064 18 1 0 0.693638 2.655710 1.748261 19 1 0 1.900254 2.626187 0.410793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.419517 0.000000 3 O 1.433565 2.601821 0.000000 4 C 2.773877 3.078375 3.021439 0.000000 5 C 3.084526 3.678949 2.604036 1.487703 0.000000 6 H 2.901630 3.187447 3.805556 2.192890 3.490354 7 C 2.467060 3.097073 3.007712 1.478357 2.516530 8 C 3.088632 4.153700 2.159939 2.523122 1.481373 9 C 3.181011 4.426917 2.580308 2.883351 2.478024 10 C 2.878532 3.947025 2.977773 2.472592 2.868554 11 H 3.743251 4.805427 2.502588 3.491438 2.199827 12 H 3.937332 5.282790 3.206503 3.968490 3.470239 13 H 3.532374 4.601152 3.765049 3.465602 3.956959 14 C 4.119402 4.463401 3.516855 2.494160 1.341607 15 H 4.761422 5.222025 3.877830 3.492168 2.135212 16 H 4.670539 4.709096 4.310129 2.784514 2.139063 17 C 3.655948 3.442773 4.132432 1.342311 2.492119 18 H 4.057648 3.652603 4.816179 2.136269 3.490958 19 H 4.381262 4.043584 4.682067 2.139106 2.780186 6 7 8 9 10 6 H 0.000000 7 C 1.090789 0.000000 8 C 3.882172 2.795942 0.000000 9 C 3.432879 2.432377 1.362004 0.000000 10 C 2.144028 1.362147 2.419253 1.441167 0.000000 11 H 4.949764 3.870453 1.090476 2.145874 3.417573 12 H 4.306495 3.395905 2.142354 1.086385 2.180280 13 H 2.499365 2.142519 3.386405 2.176765 1.090151 14 C 4.665028 3.777312 2.445170 3.656554 4.193708 15 H 5.609928 4.651018 2.701890 4.015648 4.843235 16 H 4.951638 4.230962 3.456346 4.579227 4.896241 17 C 2.656923 2.449409 3.782163 4.208733 3.657430 18 H 2.464752 2.712113 4.658485 4.863022 4.024773 19 H 3.736674 3.458382 4.231439 4.906492 4.576466 11 12 13 14 15 11 H 0.000000 12 H 2.507016 0.000000 13 H 4.295267 2.471445 0.000000 14 C 2.666276 4.535889 5.277034 0.000000 15 H 2.474625 4.711939 5.900528 1.080620 0.000000 16 H 3.745394 5.518288 5.970850 1.080634 1.802564 17 C 4.666771 5.289625 4.537015 2.967593 4.048184 18 H 5.611499 5.918086 4.721039 4.047905 5.128474 19 H 4.953137 5.979308 5.516653 2.734330 3.762576 16 17 18 19 16 H 0.000000 17 C 2.736422 0.000000 18 H 3.763551 1.080344 0.000000 19 H 2.127975 1.080233 1.801559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794248 1.0685141 0.9170309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4942004674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000150 -0.000024 0.000067 Rot= 1.000000 0.000038 0.000002 -0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.434182656551E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 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=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=8.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.91D-08 Max=8.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.005404401 0.002260727 -0.006253976 2 8 -0.001734108 0.001210651 0.000506686 3 8 -0.007763716 0.001088711 -0.005214237 4 6 0.001384433 -0.000753999 0.001099069 5 6 0.001818832 -0.000946798 0.001351529 6 1 0.000464212 -0.000033050 0.000423020 7 6 0.004554944 -0.000667999 0.004546470 8 6 0.006954345 -0.002250674 0.003972896 9 6 0.000605757 -0.000594678 0.000288580 10 6 -0.000135513 -0.000183953 0.000684127 11 1 0.000882236 -0.000245641 0.000477439 12 1 -0.000211763 0.000011943 -0.000057410 13 1 -0.000197285 -0.000040710 -0.000144275 14 6 -0.000523008 0.000792118 -0.000408120 15 1 0.000055849 0.000073070 0.000026855 16 1 -0.000330072 0.000146036 -0.000241933 17 6 -0.000246828 0.000068149 -0.000792867 18 1 0.000014256 0.000010369 -0.000049337 19 1 -0.000188170 0.000055728 -0.000214517 ------------------------------------------------------------------- Cartesian Forces: Max 0.007763716 RMS 0.002265503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0004228775 Current lowest Hessian eigenvalue = 0.0000522234 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001586 at pt 45 Maximum DWI gradient std dev = 0.007467717 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.52519 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.602729 0.135087 -0.461845 2 8 0 -1.856242 1.522898 -0.610680 3 8 0 -0.855709 -0.787919 -1.258941 4 6 0 0.838017 0.793410 0.710191 5 6 0 1.488614 -0.014988 -0.355997 6 1 0 -0.702548 0.698567 2.267268 7 6 0 -0.141776 0.085427 1.560528 8 6 0 1.087496 -1.437306 -0.445031 9 6 0 0.460980 -2.062346 0.586681 10 6 0 -0.172548 -1.272854 1.616828 11 1 0 1.397012 -1.978603 -1.339656 12 1 0 0.316531 -3.139257 0.599687 13 1 0 -0.752904 -1.797971 2.375566 14 6 0 2.446409 0.461794 -1.165835 15 1 0 2.923086 -0.131053 -1.933318 16 1 0 2.818309 1.475415 -1.122802 17 6 0 1.156611 2.072689 0.963599 18 1 0 0.693882 2.656350 1.746183 19 1 0 1.893793 2.628515 0.402647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.418605 0.000000 3 O 1.430154 2.600227 0.000000 4 C 2.786449 3.088023 3.040853 0.000000 5 C 3.096794 3.690260 2.628418 1.487798 0.000000 6 H 2.928463 3.208289 3.829784 2.192446 3.491686 7 C 2.495364 3.117669 3.036748 1.477940 2.518199 8 C 3.116089 4.178019 2.204586 2.524455 1.480477 9 C 3.191710 4.433640 2.600798 2.883184 2.477165 10 C 2.889394 3.951309 2.995316 2.472383 2.869447 11 H 3.773153 4.834830 2.549313 3.492622 2.198126 12 H 3.941032 5.284091 3.218297 3.968630 3.471047 13 H 3.536922 4.600347 3.773648 3.466952 3.957887 14 C 4.122846 4.466200 3.531917 2.493265 1.341838 15 H 4.766452 5.227514 3.894297 3.491459 2.135210 16 H 4.666790 4.702760 4.317363 2.783263 2.139482 17 C 3.660622 3.443532 4.143935 1.342488 2.491979 18 H 4.062829 3.652759 4.826489 2.136493 3.490962 19 H 4.380661 4.038809 4.689632 2.139359 2.779895 6 7 8 9 10 6 H 0.000000 7 C 1.090820 0.000000 8 C 3.888801 2.802158 0.000000 9 C 3.435231 2.434054 1.359274 0.000000 10 C 2.142539 1.359795 2.421986 1.444250 0.000000 11 H 4.958356 3.878035 1.090485 2.143349 3.420877 12 H 4.306766 3.395857 2.140667 1.086633 2.181108 13 H 2.499393 2.141250 3.387169 2.177962 1.090066 14 C 4.664567 3.778016 2.443929 3.658487 4.196564 15 H 5.610562 4.652655 2.700128 4.017743 4.846668 16 H 4.948990 4.230181 3.455291 4.582040 4.899366 17 C 2.654098 2.447722 3.782734 4.210046 3.658692 18 H 2.460582 2.709694 4.659868 4.864646 4.025677 19 H 3.733965 3.457098 4.230788 4.908258 4.578720 11 12 13 14 15 11 H 0.000000 12 H 2.505116 0.000000 13 H 4.296236 2.469106 0.000000 14 C 2.662140 4.541037 5.280498 0.000000 15 H 2.468761 4.718001 5.904066 1.080610 0.000000 16 H 3.741304 5.524587 5.975550 1.080550 1.802402 17 C 4.666449 5.291743 4.541135 2.965308 4.045867 18 H 5.612450 5.919958 4.725493 4.045649 5.126177 19 H 4.950550 5.982789 5.521883 2.731336 3.759174 16 17 18 19 16 H 0.000000 17 C 2.733322 0.000000 18 H 3.760170 1.080378 0.000000 19 H 2.123997 1.080300 1.801569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2756047 1.0611868 0.9124140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0220192918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000180 -0.000020 0.000079 Rot= 1.000000 0.000046 -0.000006 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.298608144419E-02 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 1.0001 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=1.42D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.97D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.005380888 0.002304022 -0.006243195 2 8 -0.001792359 0.001278763 0.000566047 3 8 -0.007416225 0.000873471 -0.005136983 4 6 0.001588230 -0.000791713 0.001258784 5 6 0.001999237 -0.000938075 0.001484552 6 1 0.000482187 -0.000046064 0.000426096 7 6 0.004393276 -0.000734318 0.004246207 8 6 0.006434557 -0.002046934 0.003853907 9 6 0.000562661 -0.000578145 0.000382176 10 6 -0.000097589 -0.000266415 0.000647929 11 1 0.000868569 -0.000233908 0.000503947 12 1 -0.000171357 0.000003007 -0.000044994 13 1 -0.000174978 -0.000036267 -0.000119341 14 6 -0.000555794 0.000819916 -0.000448349 15 1 0.000040210 0.000084973 0.000007993 16 1 -0.000336353 0.000141928 -0.000240255 17 6 -0.000251172 0.000091255 -0.000854509 18 1 0.000003347 0.000019877 -0.000066411 19 1 -0.000195560 0.000054626 -0.000223599 ------------------------------------------------------------------- Cartesian Forces: Max 0.007416225 RMS 0.002199780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000929 at pt 45 Maximum DWI gradient std dev = 0.005961713 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 1.83027 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.608964 0.137726 -0.469225 2 8 0 -1.860506 1.525971 -0.609297 3 8 0 -0.872851 -0.785917 -1.270757 4 6 0 0.843233 0.790814 0.714261 5 6 0 1.494892 -0.017936 -0.351090 6 1 0 -0.684930 0.696764 2.282822 7 6 0 -0.128219 0.082904 1.573460 8 6 0 1.106973 -1.443524 -0.432950 9 6 0 0.462873 -2.064162 0.587684 10 6 0 -0.172911 -1.273480 1.618985 11 1 0 1.428578 -1.987326 -1.321819 12 1 0 0.310487 -3.140223 0.598327 13 1 0 -0.759545 -1.799759 2.371955 14 6 0 2.444715 0.464360 -1.167380 15 1 0 2.924249 -0.127855 -1.933548 16 1 0 2.806423 1.481882 -1.131666 17 6 0 1.155814 2.073072 0.960900 18 1 0 0.693711 2.657348 1.743430 19 1 0 1.886965 2.630900 0.393962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.417786 0.000000 3 O 1.427387 2.599580 0.000000 4 C 2.800077 3.098785 3.061262 0.000000 5 C 3.110001 3.702569 2.653637 1.487853 0.000000 6 H 2.956370 3.230157 3.855072 2.191920 3.492837 7 C 2.523524 3.138103 3.065762 1.477525 2.519633 8 C 3.142926 4.201777 2.248126 2.525454 1.479690 9 C 3.202791 4.440709 2.621425 2.882981 2.476570 10 C 2.900754 3.956027 3.013013 2.472324 2.870393 11 H 3.803870 4.865082 2.596646 3.493753 2.196636 12 H 3.945746 5.286296 3.230560 3.968666 3.471726 13 H 3.542269 4.600050 3.782865 3.468129 3.958832 14 C 4.126308 4.469161 3.546847 2.492366 1.342052 15 H 4.771246 5.232844 3.910282 3.490769 2.135255 16 H 4.662749 4.696280 4.324271 2.781930 2.139829 17 C 3.665354 3.444274 4.155671 1.342656 2.491708 18 H 4.067757 3.652310 4.836892 2.136702 3.490852 19 H 4.379786 4.033725 4.697075 2.139599 2.779416 6 7 8 9 10 6 H 0.000000 7 C 1.090846 0.000000 8 C 3.894505 2.807377 0.000000 9 C 3.437100 2.435371 1.357111 0.000000 10 C 2.141192 1.357884 2.424347 1.446714 0.000000 11 H 4.966356 3.884856 1.090522 2.141189 3.423839 12 H 4.307070 3.395864 2.139325 1.086850 2.181776 13 H 2.499227 2.140230 3.387962 2.178954 1.089987 14 C 4.663966 3.778585 2.443146 3.660788 4.199510 15 H 5.611055 4.654147 2.699123 4.020480 4.850293 16 H 4.946179 4.229299 3.454611 4.585065 4.902503 17 C 2.651422 2.446373 3.783075 4.211432 3.660328 18 H 2.456722 2.707808 4.660962 4.866384 4.027150 19 H 3.731396 3.456077 4.230024 4.910109 4.581261 11 12 13 14 15 11 H 0.000000 12 H 2.503249 0.000000 13 H 4.297329 2.467301 0.000000 14 C 2.658411 4.545951 5.283977 0.000000 15 H 2.463509 4.724034 5.907872 1.080594 0.000000 16 H 3.737649 5.530500 5.980022 1.080490 1.802263 17 C 4.666052 5.293816 4.545162 2.962904 4.043423 18 H 5.613268 5.921989 4.729989 4.043270 5.123751 19 H 4.947933 5.986060 5.526953 2.728144 3.755528 16 17 18 19 16 H 0.000000 17 C 2.729991 0.000000 18 H 3.756521 1.080403 0.000000 19 H 2.119714 1.080357 1.801560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2717692 1.0537832 0.9076628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5445626342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000197 -0.000016 0.000084 Rot= 1.000000 0.000052 -0.000013 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.168711614788E-02 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 1.0000 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=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.005212813 0.002280165 -0.006100006 2 8 -0.001796007 0.001283546 0.000604354 3 8 -0.006967401 0.000704529 -0.004925279 4 6 0.001719293 -0.000793970 0.001361104 5 6 0.002096985 -0.000902876 0.001554460 6 1 0.000479044 -0.000056215 0.000411896 7 6 0.004139841 -0.000770139 0.003888604 8 6 0.005859217 -0.001834522 0.003663389 9 6 0.000537215 -0.000549998 0.000445851 10 6 -0.000051999 -0.000316192 0.000604209 11 1 0.000824368 -0.000214297 0.000509852 12 1 -0.000135098 -0.000003118 -0.000034091 13 1 -0.000152658 -0.000031330 -0.000098704 14 6 -0.000576588 0.000802146 -0.000466720 15 1 0.000021635 0.000091251 -0.000010512 16 1 -0.000329734 0.000131011 -0.000229520 17 6 -0.000252154 0.000102309 -0.000876036 18 1 -0.000008564 0.000027658 -0.000080441 19 1 -0.000194582 0.000050044 -0.000222410 ------------------------------------------------------------------- Cartesian Forces: Max 0.006967401 RMS 0.002095006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000512 at pt 34 Maximum DWI gradient std dev = 0.005102486 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.13538 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.615325 0.140485 -0.476800 2 8 0 -1.864988 1.529187 -0.607757 3 8 0 -0.889833 -0.784200 -1.282697 4 6 0 0.849080 0.788071 0.718839 5 6 0 1.501760 -0.020936 -0.345721 6 1 0 -0.666672 0.694591 2.298646 7 6 0 -0.114770 0.080230 1.585933 8 6 0 1.125716 -1.449353 -0.420892 9 6 0 0.464769 -2.066001 0.589031 10 6 0 -0.173111 -1.274371 1.621092 11 1 0 1.460266 -1.995991 -1.303283 12 1 0 0.305452 -3.141273 0.597280 13 1 0 -0.765656 -1.801404 2.368780 14 6 0 2.442878 0.466961 -1.169060 15 1 0 2.924749 -0.124313 -1.934457 16 1 0 2.794271 1.488274 -1.140574 17 6 0 1.154972 2.073513 0.958030 18 1 0 0.693073 2.658672 1.740044 19 1 0 1.879907 2.633260 0.384937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.417031 0.000000 3 O 1.425079 2.599660 0.000000 4 C 2.814643 3.110511 3.082531 0.000000 5 C 3.124013 3.715715 2.679592 1.487875 0.000000 6 H 2.984976 3.252644 3.881062 2.191354 3.493817 7 C 2.551503 3.158325 3.094673 1.477125 2.520852 8 C 3.169229 4.225036 2.290759 2.526179 1.478998 9 C 3.214244 4.448084 2.642220 2.882754 2.476168 10 C 2.912551 3.961080 3.030834 2.472367 2.871350 11 H 3.834953 4.895708 2.644207 3.494786 2.195334 12 H 3.951324 5.289246 3.243272 3.968633 3.472306 13 H 3.548266 4.600124 3.792547 3.469158 3.959767 14 C 4.129748 4.472259 3.561639 2.491479 1.342249 15 H 4.775684 5.237918 3.925720 3.490104 2.135338 16 H 4.658505 4.689804 4.330930 2.780552 2.140114 17 C 3.670134 3.445016 4.167566 1.342812 2.491334 18 H 4.072392 3.651244 4.847260 2.136902 3.490658 19 H 4.378717 4.028480 4.704412 2.139817 2.778779 6 7 8 9 10 6 H 0.000000 7 C 1.090870 0.000000 8 C 3.899364 2.811721 0.000000 9 C 3.438578 2.436388 1.355378 0.000000 10 C 2.139975 1.356312 2.426370 1.448696 0.000000 11 H 4.973630 3.890887 1.090574 2.139338 3.426460 12 H 4.307380 3.395894 2.138246 1.087041 2.182324 13 H 2.498942 2.139403 3.388730 2.179785 1.089913 14 C 4.663272 3.779036 2.442730 3.663290 4.202450 15 H 5.611424 4.655498 2.698728 4.023636 4.853999 16 H 4.943308 4.228351 3.454225 4.588136 4.905544 17 C 2.648974 2.445340 3.783235 4.212852 3.662210 18 H 2.453275 2.706423 4.661834 4.868213 4.029051 19 H 3.729046 3.455299 4.229172 4.911958 4.583944 11 12 13 14 15 11 H 0.000000 12 H 2.501480 0.000000 13 H 4.298446 2.465914 0.000000 14 C 2.655122 4.550592 5.287388 0.000000 15 H 2.458917 4.729953 5.911816 1.080573 0.000000 16 H 3.734454 5.535978 5.984198 1.080449 1.802141 17 C 4.665577 5.295830 4.549067 2.960444 4.040920 18 H 5.613940 5.924147 4.734499 4.040830 5.121264 19 H 4.945317 5.989092 5.531806 2.724830 3.751732 16 17 18 19 16 H 0.000000 17 C 2.726526 0.000000 18 H 3.752709 1.080420 0.000000 19 H 2.115240 1.080408 1.801537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2679679 1.0463248 0.9028057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0649547868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000204 -0.000014 0.000085 Rot= 1.000000 0.000057 -0.000019 -0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.462272611458E-03 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0000 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=1.43D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.87D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004965262 0.002212256 -0.005865960 2 8 -0.001760465 0.001246193 0.000622082 3 8 -0.006487444 0.000580215 -0.004648353 4 6 0.001783208 -0.000768860 0.001410316 5 6 0.002125404 -0.000851327 0.001571618 6 1 0.000461005 -0.000063183 0.000387001 7 6 0.003840389 -0.000778559 0.003519113 8 6 0.005295119 -0.001633753 0.003436873 9 6 0.000532353 -0.000514508 0.000486087 10 6 0.000000181 -0.000337476 0.000558833 11 1 0.000763485 -0.000191489 0.000500191 12 1 -0.000103949 -0.000006863 -0.000024778 13 1 -0.000131672 -0.000026400 -0.000082455 14 6 -0.000584281 0.000748073 -0.000465686 15 1 0.000003285 0.000091847 -0.000026052 16 1 -0.000314381 0.000116027 -0.000213637 17 6 -0.000249659 0.000101586 -0.000861706 18 1 -0.000019761 0.000032699 -0.000090141 19 1 -0.000187556 0.000043521 -0.000213346 ------------------------------------------------------------------- Cartesian Forces: Max 0.006487444 RMS 0.001970987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000255 at pt 34 Maximum DWI gradient std dev = 0.004732612 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.44049 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.621793 0.143343 -0.484550 2 8 0 -1.869659 1.532500 -0.606083 3 8 0 -0.906725 -0.782672 -1.294738 4 6 0 0.855461 0.785229 0.723846 5 6 0 1.509121 -0.023964 -0.339965 6 1 0 -0.648082 0.692101 2.314514 7 6 0 -0.101466 0.077431 1.597972 8 6 0 1.143844 -1.454859 -0.408854 9 6 0 0.466768 -2.067852 0.590676 10 6 0 -0.173110 -1.275445 1.623162 11 1 0 1.491733 -2.004494 -1.284269 12 1 0 0.301322 -3.142382 0.596524 13 1 0 -0.771285 -1.802920 2.365937 14 6 0 2.440917 0.469510 -1.170840 15 1 0 2.924565 -0.120582 -1.935992 16 1 0 2.782018 1.494450 -1.149432 17 6 0 1.154089 2.073983 0.955063 18 1 0 0.691956 2.660258 1.736118 19 1 0 1.872737 2.635535 0.375764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.416322 0.000000 3 O 1.423106 2.600291 0.000000 4 C 2.830022 3.123044 3.104560 0.000000 5 C 3.138713 3.729551 2.706204 1.487870 0.000000 6 H 3.013969 3.275425 3.907500 2.190786 3.494644 7 C 2.579270 3.178300 3.123459 1.476748 2.521879 8 C 3.195110 4.247872 2.332693 2.526690 1.478388 9 C 3.226078 4.455744 2.663260 2.882513 2.475897 10 C 2.924738 3.966405 3.048796 2.472469 2.872276 11 H 3.866109 4.926380 2.691757 3.495701 2.194200 12 H 3.957661 5.292821 3.256453 3.968553 3.472797 13 H 3.554796 4.600473 3.802603 3.470054 3.960661 14 C 4.133157 4.475485 3.576313 2.490619 1.342428 15 H 4.779719 5.242702 3.940603 3.489473 2.135444 16 H 4.654149 4.683457 4.337421 2.779170 2.140347 17 C 3.674966 3.445785 4.179598 1.342955 2.490889 18 H 4.076722 3.649604 4.857534 2.137092 3.490405 19 H 4.377545 4.023212 4.711701 2.140011 2.778025 6 7 8 9 10 6 H 0.000000 7 C 1.090889 0.000000 8 C 3.903482 2.815326 0.000000 9 C 3.439746 2.437166 1.353976 0.000000 10 C 2.138879 1.355006 2.428095 1.450304 0.000000 11 H 4.980128 3.896154 1.090632 2.137752 3.428757 12 H 4.307682 3.395930 2.137373 1.087209 2.182780 13 H 2.498590 2.138725 3.389443 2.180485 1.089843 14 C 4.662527 3.779386 2.442584 3.665843 4.205289 15 H 5.611690 4.656714 2.698780 4.026993 4.857662 16 H 4.940473 4.227369 3.454055 4.591117 4.908398 17 C 2.646795 2.444580 3.783265 4.214259 3.664216 18 H 2.450282 2.705475 4.662541 4.870089 4.031234 19 H 3.726958 3.454731 4.228266 4.913734 4.586639 11 12 13 14 15 11 H 0.000000 12 H 2.499850 0.000000 13 H 4.299521 2.464846 0.000000 14 C 2.652266 4.554911 5.290649 0.000000 15 H 2.454970 4.735644 5.915755 1.080548 0.000000 16 H 3.731706 5.540978 5.988023 1.080421 1.802034 17 C 4.665039 5.297757 4.552802 2.957993 4.038428 18 H 5.614472 5.926373 4.738955 4.038396 5.118790 19 H 4.942747 5.991862 5.536382 2.721484 3.747898 16 17 18 19 16 H 0.000000 17 C 2.723033 0.000000 18 H 3.748848 1.080431 0.000000 19 H 2.110707 1.080455 1.801505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2642386 1.0388178 0.8978617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5850397979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000204 -0.000014 0.000085 Rot= 1.000000 0.000061 -0.000024 -0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680675844592E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 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=1.43D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004681755 0.002116000 -0.005571068 2 8 -0.001697630 0.001183405 0.000621188 3 8 -0.006014513 0.000493369 -0.004349877 4 6 0.001790231 -0.000724513 0.001414027 5 6 0.002099166 -0.000790442 0.001546958 6 1 0.000433389 -0.000067146 0.000356307 7 6 0.003522788 -0.000764444 0.003159946 8 6 0.004770364 -0.001451604 0.003195235 9 6 0.000546165 -0.000474876 0.000510537 10 6 0.000057674 -0.000337286 0.000515505 11 1 0.000695687 -0.000168397 0.000479874 12 1 -0.000077163 -0.000008892 -0.000016548 13 1 -0.000112101 -0.000021744 -0.000069655 14 6 -0.000577794 0.000668211 -0.000448421 15 1 -0.000012569 0.000087524 -0.000037199 16 1 -0.000293701 0.000099051 -0.000195485 17 6 -0.000242693 0.000090854 -0.000817576 18 1 -0.000029033 0.000034683 -0.000095023 19 1 -0.000176508 0.000036246 -0.000198723 ------------------------------------------------------------------- Cartesian Forces: Max 0.006014513 RMS 0.001839355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000098 at pt 33 Maximum DWI gradient std dev = 0.004684710 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 2.74561 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.628362 0.146285 -0.492447 2 8 0 -1.874491 1.535876 -0.604300 3 8 0 -0.923603 -0.781256 -1.306890 4 6 0 0.862277 0.782332 0.729199 5 6 0 1.516881 -0.027002 -0.333892 6 1 0 -0.629409 0.689345 2.330250 7 6 0 -0.088344 0.074542 1.609598 8 6 0 1.161467 -1.460095 -0.396838 9 6 0 0.468970 -2.069701 0.592595 10 6 0 -0.172863 -1.276638 1.625212 11 1 0 1.522760 -2.012775 -1.264950 12 1 0 0.298050 -3.143535 0.596069 13 1 0 -0.776444 -1.804315 2.363360 14 6 0 2.438864 0.471928 -1.172680 15 1 0 2.923738 -0.116829 -1.938048 16 1 0 2.769797 1.500299 -1.158181 17 6 0 1.153178 2.074451 0.952080 18 1 0 0.690384 2.662016 1.731781 19 1 0 1.865558 2.637683 0.366622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415646 0.000000 3 O 1.421385 2.601331 0.000000 4 C 2.846096 3.136232 3.127272 0.000000 5 C 3.154001 3.743943 2.733420 1.487847 0.000000 6 H 3.043098 3.298246 3.934210 2.190238 3.495336 7 C 2.606799 3.197994 3.152134 1.476398 2.522739 8 C 3.220675 4.270354 2.374139 2.527044 1.477849 9 C 3.238319 4.463692 2.684658 2.882263 2.475705 10 C 2.937289 3.971964 3.066959 2.472593 2.873138 11 H 3.897162 4.956884 2.739177 3.496496 2.193216 12 H 3.964699 5.296952 3.270175 3.968438 3.473205 13 H 3.561774 4.601042 3.813009 3.470826 3.961483 14 C 4.136555 4.478847 3.590914 2.489803 1.342590 15 H 4.783368 5.247220 3.954979 3.488884 2.135563 16 H 4.649770 4.677335 4.343825 2.777825 2.140537 17 C 3.679870 3.446616 4.191781 1.343083 2.490403 18 H 4.080769 3.647472 4.867710 2.137272 3.490118 19 H 4.376362 4.018039 4.719026 2.140178 2.777201 6 7 8 9 10 6 H 0.000000 7 C 1.090905 0.000000 8 C 3.906961 2.818319 0.000000 9 C 3.440671 2.437759 1.352830 0.000000 10 C 2.137897 1.353911 2.429564 1.451619 0.000000 11 H 4.985855 3.900714 1.090691 2.136396 3.430754 12 H 4.307961 3.395962 2.136662 1.087357 2.183162 13 H 2.498211 2.138163 3.390085 2.181076 1.089777 14 C 4.661769 3.779652 2.442619 3.668318 4.207946 15 H 5.611875 4.657795 2.699128 4.030354 4.861165 16 H 4.937753 4.226388 3.454026 4.593900 4.910999 17 C 2.644898 2.444042 3.783208 4.215609 3.666237 18 H 2.447744 2.704879 4.663125 4.871951 4.033553 19 H 3.725146 3.454333 4.227340 4.915382 4.589240 11 12 13 14 15 11 H 0.000000 12 H 2.498385 0.000000 13 H 4.300514 2.464013 0.000000 14 C 2.649813 4.558852 5.293682 0.000000 15 H 2.451614 4.740985 5.919549 1.080521 0.000000 16 H 3.729368 5.545459 5.991456 1.080404 1.801941 17 C 4.664464 5.299562 4.556311 2.955617 4.036016 18 H 5.614883 5.928590 4.743268 4.036033 5.116394 19 H 4.940273 5.994348 5.540621 2.718203 3.744140 16 17 18 19 16 H 0.000000 17 C 2.719616 0.000000 18 H 3.745054 1.080437 0.000000 19 H 2.106257 1.080498 1.801467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2606096 1.0312572 0.8928416 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1057068665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000203 -0.000017 0.000085 Rot= 1.000000 0.000063 -0.000028 -0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173959101971E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-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 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=1.43D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.41D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004389592 0.002001964 -0.005238376 2 8 -0.001616526 0.001106943 0.000604487 3 8 -0.005568032 0.000436151 -0.004054845 4 6 0.001752093 -0.000668141 0.001380992 5 6 0.002031909 -0.000724985 0.001490568 6 1 0.000400184 -0.000068510 0.000323062 7 6 0.003203640 -0.000733202 0.002820757 8 6 0.004293276 -0.001288821 0.002950727 9 6 0.000574821 -0.000433883 0.000525897 10 6 0.000118861 -0.000322905 0.000476846 11 1 0.000627056 -0.000146558 0.000452927 12 1 -0.000053660 -0.000009880 -0.000008820 13 1 -0.000093706 -0.000017565 -0.000059139 14 6 -0.000556806 0.000572848 -0.000418292 15 1 -0.000024639 0.000079478 -0.000043603 16 1 -0.000270164 0.000081551 -0.000176849 17 6 -0.000230063 0.000072596 -0.000750528 18 1 -0.000035705 0.000033858 -0.000095287 19 1 -0.000162948 0.000029059 -0.000180526 ------------------------------------------------------------------- Cartesian Forces: Max 0.005568032 RMS 0.001706975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 18 Maximum DWI gradient std dev = 0.004816528 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 3.05073 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.635041 0.149296 -0.500464 2 8 0 -1.879460 1.539290 -0.602438 3 8 0 -0.940547 -0.779886 -1.319185 4 6 0 0.869432 0.779419 0.734812 5 6 0 1.524953 -0.030030 -0.327576 6 1 0 -0.610860 0.686376 2.345710 7 6 0 -0.075436 0.071593 1.620821 8 6 0 1.178678 -1.465104 -0.384852 9 6 0 0.471470 -2.071540 0.594785 10 6 0 -0.172321 -1.277904 1.627265 11 1 0 1.553216 -2.020801 -1.245460 12 1 0 0.295643 -3.144719 0.595952 13 1 0 -0.781106 -1.805601 2.361019 14 6 0 2.436763 0.474143 -1.174539 15 1 0 2.922362 -0.113210 -1.940488 16 1 0 2.757722 1.505732 -1.166787 17 6 0 1.152260 2.074885 0.949160 18 1 0 0.688417 2.663848 1.727185 19 1 0 1.858461 2.639678 0.357679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414999 0.000000 3 O 1.419861 2.602665 0.000000 4 C 2.862751 3.149928 3.150613 0.000000 5 C 3.169796 3.758769 2.761207 1.487812 0.000000 6 H 3.072150 3.320902 3.961070 2.189729 3.495911 7 C 2.634057 3.217377 3.180735 1.476077 2.523455 8 C 3.246023 4.292544 2.415288 2.527283 1.477370 9 C 3.251011 4.471947 2.706556 2.882004 2.475548 10 C 2.950200 3.977749 3.085412 2.472711 2.873906 11 H 3.928017 4.987082 2.786424 3.497180 2.192368 12 H 3.972431 5.301618 3.284563 3.968296 3.473528 13 H 3.569162 4.601821 3.823796 3.471477 3.962210 14 C 4.139987 4.482368 3.605514 2.489045 1.342734 15 H 4.786700 5.251536 3.968947 3.488343 2.135686 16 H 4.645457 4.671517 4.350226 2.776554 2.140692 17 C 3.684881 3.447557 4.204159 1.343194 2.489905 18 H 4.084587 3.644964 4.877828 2.137439 3.489816 19 H 4.375268 4.013070 4.726493 2.140321 2.776355 6 7 8 9 10 6 H 0.000000 7 C 1.090917 0.000000 8 C 3.909895 2.820809 0.000000 9 C 3.441406 2.438212 1.351886 0.000000 10 C 2.137024 1.352986 2.430814 1.452701 0.000000 11 H 4.990845 3.904637 1.090745 2.135240 3.432481 12 H 4.308212 3.395986 2.136079 1.087488 2.183483 13 H 2.497832 2.137691 3.390649 2.181572 1.089715 14 C 4.661031 3.779845 2.442757 3.670611 4.210356 15 H 5.611995 4.658741 2.699640 4.033552 4.864406 16 H 4.935213 4.225435 3.454080 4.596407 4.913300 17 C 2.643275 2.443674 3.783095 4.216859 3.668179 18 H 2.445627 2.704546 4.663614 4.873735 4.035872 19 H 3.723602 3.454062 4.226428 4.916863 4.591664 11 12 13 14 15 11 H 0.000000 12 H 2.497095 0.000000 13 H 4.301403 2.463350 0.000000 14 C 2.647722 4.562368 5.296423 0.000000 15 H 2.448781 4.745865 5.923076 1.080494 0.000000 16 H 3.727393 5.549395 5.994469 1.080394 1.801858 17 C 4.663879 5.301209 4.559542 2.953375 4.033744 18 H 5.615197 5.930718 4.747338 4.033798 5.114136 19 H 4.937944 5.996535 5.544475 2.715082 3.740568 16 17 18 19 16 H 0.000000 17 C 2.716372 0.000000 18 H 3.741435 1.080440 0.000000 19 H 2.102023 1.080538 1.801426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2571014 1.0236307 0.8877496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6271649737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000202 -0.000023 0.000087 Rot= 1.000000 0.000065 -0.000030 -0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.271565043892E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-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 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=1.43D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004104774 0.001877392 -0.004885986 2 8 -0.001524030 0.001024590 0.000575190 3 8 -0.005156419 0.000401535 -0.003775817 4 6 0.001680171 -0.000605671 0.001319940 5 6 0.001935345 -0.000658249 0.001411309 6 1 0.000364148 -0.000067718 0.000289280 7 6 0.002892636 -0.000689890 0.002504938 8 6 0.003863075 -0.001143677 0.002710445 9 6 0.000613963 -0.000393960 0.000537285 10 6 0.000181951 -0.000300752 0.000444656 11 1 0.000560978 -0.000126629 0.000422283 12 1 -0.000032568 -0.000010385 -0.000001171 13 1 -0.000076278 -0.000014006 -0.000049971 14 6 -0.000522022 0.000471069 -0.000378541 15 1 -0.000032477 0.000069037 -0.000045678 16 1 -0.000245404 0.000064535 -0.000158668 17 6 -0.000210832 0.000049534 -0.000667557 18 1 -0.000039564 0.000030818 -0.000091588 19 1 -0.000147900 0.000022428 -0.000160348 ------------------------------------------------------------------- Cartesian Forces: Max 0.005156419 RMS 0.001577938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 70 Maximum DWI gradient std dev = 0.005029581 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 3.35586 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.641843 0.152364 -0.508575 2 8 0 -1.884542 1.542728 -0.600527 3 8 0 -0.957636 -0.778502 -1.331669 4 6 0 0.876833 0.776523 0.740605 5 6 0 1.533257 -0.033031 -0.321087 6 1 0 -0.592614 0.683244 2.360767 7 6 0 -0.062778 0.068618 1.631641 8 6 0 1.195543 -1.469915 -0.372905 9 6 0 0.474363 -2.073366 0.597260 10 6 0 -0.171429 -1.279208 1.629351 11 1 0 1.583016 -2.028554 -1.225911 12 1 0 0.294153 -3.145937 0.596236 13 1 0 -0.785221 -1.806789 2.358919 14 6 0 2.434670 0.476098 -1.176373 15 1 0 2.920569 -0.109862 -1.943161 16 1 0 2.745892 1.510688 -1.175223 17 6 0 1.151370 2.075258 0.946382 18 1 0 0.686141 2.665658 1.722489 19 1 0 1.851537 2.641504 0.349082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414379 0.000000 3 O 1.418498 2.604195 0.000000 4 C 2.879887 3.164000 3.174538 0.000000 5 C 3.186030 3.773918 2.789543 1.487770 0.000000 6 H 3.100941 3.343210 3.987985 2.189269 3.496386 7 C 2.661011 3.236417 3.209297 1.475785 2.524045 8 C 3.271232 4.314481 2.456310 2.527442 1.476946 9 C 3.264211 4.480543 2.729113 2.881735 2.475396 10 C 2.963485 3.983771 3.104265 2.472802 2.874564 11 H 3.958623 5.016883 2.833501 3.497761 2.191641 12 H 3.980889 5.306838 3.299778 3.968129 3.473765 13 H 3.576955 4.602835 3.835041 3.472011 3.962826 14 C 4.143515 4.486077 3.620204 2.488356 1.342860 15 H 4.789823 5.255741 3.982647 3.487855 2.135805 16 H 4.641302 4.666071 4.356717 2.775387 2.140818 17 C 3.690049 3.448663 4.216796 1.343291 2.489418 18 H 4.088252 3.642223 4.887957 2.137591 3.489518 19 H 4.374368 4.008410 4.734218 2.140443 2.775531 6 7 8 9 10 6 H 0.000000 7 C 1.090924 0.000000 8 C 3.912360 2.822882 0.000000 9 C 3.441990 2.438557 1.351102 0.000000 10 C 2.136254 1.352200 2.431874 1.453598 0.000000 11 H 4.995144 3.907988 1.090794 2.134261 3.433965 12 H 4.308428 3.396002 2.135601 1.087605 2.183752 13 H 2.497472 2.137290 3.391132 2.181985 1.089657 14 C 4.660334 3.779977 2.442941 3.672648 4.212474 15 H 5.612065 4.659552 2.700215 4.036461 4.867306 16 H 4.932900 4.224532 3.454170 4.598585 4.915273 17 C 2.641906 2.443428 3.782952 4.217975 3.669971 18 H 2.443886 2.704394 4.664025 4.875381 4.038077 19 H 3.722302 3.453882 4.225560 4.918151 4.593851 11 12 13 14 15 11 H 0.000000 12 H 2.495983 0.000000 13 H 4.302178 2.462807 0.000000 14 C 2.645949 4.565423 5.298826 0.000000 15 H 2.446400 4.750195 5.926242 1.080468 0.000000 16 H 3.725732 5.552769 5.997047 1.080388 1.801784 17 C 4.663309 5.302670 4.562448 2.951316 4.031659 18 H 5.615431 5.932684 4.751077 4.031740 5.112062 19 H 4.935803 5.998417 5.547905 2.712202 3.737275 16 17 18 19 16 H 0.000000 17 C 2.713383 0.000000 18 H 3.738083 1.080441 0.000000 19 H 2.098123 1.080572 1.801383 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2537281 1.0159221 0.8825843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1491743986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000204 -0.000031 0.000093 Rot= 1.000000 0.000067 -0.000031 -0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.361198712727E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 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=1.44D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.90D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.36D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.14D-09 Max=2.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003835804 0.001747463 -0.004528050 2 8 -0.001425414 0.000941295 0.000536551 3 8 -0.004781634 0.000383533 -0.003517635 4 6 0.001584596 -0.000541684 0.001238963 5 6 0.001819127 -0.000592573 0.001316782 6 1 0.000327110 -0.000065185 0.000256171 7 6 0.002595278 -0.000638802 0.002213086 8 6 0.003475438 -0.001013819 0.002478350 9 6 0.000659356 -0.000357058 0.000548069 10 6 0.000245092 -0.000275859 0.000419897 11 1 0.000499099 -0.000108792 0.000389893 12 1 -0.000013341 -0.000010816 0.000006604 13 1 -0.000059743 -0.000011170 -0.000041498 14 6 -0.000475122 0.000370222 -0.000332132 15 1 -0.000036246 0.000057447 -0.000044256 16 1 -0.000220447 0.000048690 -0.000141333 17 6 -0.000184600 0.000024237 -0.000575201 18 1 -0.000040726 0.000026305 -0.000084827 19 1 -0.000132020 0.000016567 -0.000139433 ------------------------------------------------------------------- Cartesian Forces: Max 0.004781634 RMS 0.001454684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005260699 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 3.66099 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.648790 0.155475 -0.516755 2 8 0 -1.889717 1.546176 -0.598597 3 8 0 -0.974945 -0.777055 -1.344387 4 6 0 0.884395 0.773671 0.746498 5 6 0 1.541719 -0.035990 -0.314491 6 1 0 -0.574836 0.680002 2.375300 7 6 0 -0.050410 0.065644 1.642046 8 6 0 1.212109 -1.474548 -0.361015 9 6 0 0.477738 -2.075183 0.600048 10 6 0 -0.170132 -1.280530 1.631506 11 1 0 1.612098 -2.036023 -1.206399 12 1 0 0.293658 -3.147198 0.597002 13 1 0 -0.788718 -1.807897 2.357089 14 6 0 2.432646 0.477750 -1.178136 15 1 0 2.918510 -0.106892 -1.945917 16 1 0 2.734402 1.515124 -1.183454 17 6 0 1.150549 2.075544 0.943818 18 1 0 0.683659 2.667358 1.717847 19 1 0 1.844879 2.643148 0.340965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413787 0.000000 3 O 1.417270 2.605842 0.000000 4 C 2.897413 3.178324 3.199015 0.000000 5 C 3.202643 3.789290 2.818415 1.487724 0.000000 6 H 3.129295 3.365001 4.014870 2.188864 3.496774 7 C 2.687622 3.255074 3.237853 1.475523 2.524527 8 C 3.296358 4.336191 2.497344 2.527543 1.476570 9 C 3.277988 4.489525 2.752499 2.881455 2.475226 10 C 2.977174 3.990062 3.123644 2.472854 2.875103 11 H 3.988943 5.046215 2.880422 3.498248 2.191024 12 H 3.990139 5.312659 3.316010 3.967938 3.473916 13 H 3.585183 4.604138 3.846848 3.472435 3.963323 14 C 4.147217 4.490014 3.635086 2.487744 1.342968 15 H 4.792867 5.259939 3.996242 3.487423 2.135916 16 H 4.637403 4.661063 4.363398 2.774346 2.140921 17 C 3.695435 3.449999 4.229767 1.343371 2.488961 18 H 4.091861 3.639400 4.898187 2.137724 3.489234 19 H 4.373778 4.004165 4.742322 2.140545 2.774763 6 7 8 9 10 6 H 0.000000 7 C 1.090926 0.000000 8 C 3.914420 2.824606 0.000000 9 C 3.442452 2.438819 1.350447 0.000000 10 C 2.135580 1.351529 2.432771 1.454343 0.000000 11 H 4.998804 3.910828 1.090834 2.133438 3.435232 12 H 4.308606 3.396006 2.135207 1.087710 2.183976 13 H 2.497142 2.136947 3.391537 2.182325 1.089603 14 C 4.659696 3.780056 2.443126 3.674380 4.214272 15 H 5.612094 4.660229 2.700778 4.038994 4.869815 16 H 4.930844 4.223698 3.454261 4.600404 4.916910 17 C 2.640764 2.443260 3.782794 4.218931 3.671559 18 H 2.442466 2.704352 4.664366 4.876840 4.040079 19 H 3.721222 3.453761 4.224760 4.919232 4.595761 11 12 13 14 15 11 H 0.000000 12 H 2.495045 0.000000 13 H 4.302837 2.462350 0.000000 14 C 2.644457 4.568001 5.300866 0.000000 15 H 2.444411 4.753919 5.928981 1.080444 0.000000 16 H 3.724344 5.555583 5.999191 1.080384 1.801717 17 C 4.662772 5.303921 4.564998 2.949476 4.029800 18 H 5.615604 5.934430 4.754412 4.029895 5.110205 19 H 4.933879 5.999996 5.550892 2.709629 3.734332 16 17 18 19 16 H 0.000000 17 C 2.710710 0.000000 18 H 3.735069 1.080440 0.000000 19 H 2.094646 1.080602 1.801339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2504985 1.0081142 0.8773406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6712398670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000210 -0.000042 0.000102 Rot= 1.000000 0.000068 -0.000031 -0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.443288335850E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-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 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=1.44D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003586385 0.001616030 -0.004175403 2 8 -0.001324745 0.000860085 0.000491630 3 8 -0.004441894 0.000377135 -0.003280626 4 6 0.001473935 -0.000479514 0.001145202 5 6 0.001690978 -0.000529655 0.001213398 6 1 0.000290284 -0.000061280 0.000224477 7 6 0.002314651 -0.000583358 0.001944782 8 6 0.003125231 -0.000897007 0.002256480 9 6 0.000707066 -0.000324529 0.000560031 10 6 0.000306498 -0.000251817 0.000402713 11 1 0.000442073 -0.000093004 0.000356974 12 1 0.000004263 -0.000011418 0.000014552 13 1 -0.000044139 -0.000009112 -0.000033339 14 6 -0.000418530 0.000275746 -0.000281720 15 1 -0.000036495 0.000045748 -0.000040308 16 1 -0.000195923 0.000034468 -0.000124943 17 6 -0.000151609 -0.000001097 -0.000479197 18 1 -0.000039519 0.000021043 -0.000075973 19 1 -0.000115740 0.000011535 -0.000118730 ------------------------------------------------------------------- Cartesian Forces: Max 0.004441894 RMS 0.001338627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005467243 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.96611 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.655905 0.158617 -0.524985 2 8 0 -1.894968 1.549627 -0.596677 3 8 0 -0.992541 -0.775500 -1.357385 4 6 0 0.892039 0.770885 0.752420 5 6 0 1.550271 -0.038890 -0.307851 6 1 0 -0.557684 0.676702 2.389195 7 6 0 -0.038374 0.062696 1.652018 8 6 0 1.228398 -1.479015 -0.349205 9 6 0 0.481677 -2.076998 0.603184 10 6 0 -0.168377 -1.281863 1.633774 11 1 0 1.640399 -2.043197 -1.187024 12 1 0 0.294253 -3.148522 0.598344 13 1 0 -0.791517 -1.808948 2.355578 14 6 0 2.430758 0.479072 -1.179783 15 1 0 2.916346 -0.104377 -1.948615 16 1 0 2.723348 1.519014 -1.191439 17 6 0 1.149851 2.075720 0.941531 18 1 0 0.681092 2.668878 1.713398 19 1 0 1.838591 2.644599 0.333444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413223 0.000000 3 O 1.416162 2.607540 0.000000 4 C 2.915245 3.192790 3.224008 0.000000 5 C 3.219583 3.804797 2.847808 1.487677 0.000000 6 H 3.157047 3.386112 4.041640 2.188514 3.497084 7 C 2.713844 3.273306 3.266423 1.475288 2.524916 8 C 3.321437 4.357675 2.538491 2.527601 1.476236 9 C 3.292415 4.498946 2.776877 2.881164 2.475027 10 C 2.991314 3.996669 3.143673 2.472861 2.875524 11 H 4.018942 5.075008 2.927192 3.498649 2.190505 12 H 4.000269 5.319151 3.333459 3.967725 3.473986 13 H 3.593900 4.605805 3.859342 3.472753 3.963701 14 C 4.151177 4.494219 3.650271 2.487212 1.343059 15 H 4.795974 5.264239 4.009908 3.487047 2.136014 16 H 4.633865 4.656557 4.370374 2.773442 2.141006 17 C 3.701110 3.451634 4.243149 1.343437 2.488547 18 H 4.095524 3.636654 4.908614 2.137838 3.488972 19 H 4.373615 4.000444 4.750925 2.140632 2.774077 6 7 8 9 10 6 H 0.000000 7 C 1.090924 0.000000 8 C 3.916125 2.826036 0.000000 9 C 3.442814 2.439015 1.349896 0.000000 10 C 2.134994 1.350953 2.433527 1.454965 0.000000 11 H 5.001875 3.913211 1.090865 2.132750 3.436306 12 H 4.308745 3.395997 2.134884 1.087803 2.184160 13 H 2.496851 2.136650 3.391867 2.182603 1.089552 14 C 4.659125 3.780090 2.443284 3.675783 4.215744 15 H 5.612091 4.660777 2.701279 4.041104 4.871909 16 H 4.929056 4.222940 3.454333 4.601854 4.918212 17 C 2.639821 2.443140 3.782632 4.219715 3.672912 18 H 2.441317 2.704363 4.664642 4.878081 4.041817 19 H 3.720330 3.453673 4.224043 4.920106 4.597377 11 12 13 14 15 11 H 0.000000 12 H 2.494272 0.000000 13 H 4.303384 2.461955 0.000000 14 C 2.643211 4.570102 5.302534 0.000000 15 H 2.442761 4.757015 5.931264 1.080422 0.000000 16 H 3.723190 5.557852 6.000912 1.080381 1.801656 17 C 4.662280 5.304953 4.567174 2.947877 4.028185 18 H 5.615724 5.935918 4.757299 4.028284 5.108585 19 H 4.932193 6.001283 5.553429 2.707401 3.731785 16 17 18 19 16 H 0.000000 17 C 2.708390 0.000000 18 H 3.732435 1.080440 0.000000 19 H 2.091651 1.080627 1.801296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2474171 1.0001919 0.8720113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1927772983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000221 -0.000054 0.000114 Rot= 1.000000 0.000068 -0.000030 -0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.518327637326E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9998 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=1.44D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003357259 0.001486030 -0.003836101 2 8 -0.001225137 0.000782707 0.000443145 3 8 -0.004133402 0.000378222 -0.003062677 4 6 0.001355155 -0.000421397 0.001044698 5 6 0.001556948 -0.000470687 0.001106390 6 1 0.000254505 -0.000056337 0.000194673 7 6 0.002052527 -0.000526197 0.001699427 8 6 0.002807693 -0.000791499 0.002045821 9 6 0.000753549 -0.000297064 0.000573613 10 6 0.000364483 -0.000230847 0.000392551 11 1 0.000390036 -0.000079141 0.000324263 12 1 0.000020292 -0.000012296 0.000022552 13 1 -0.000029573 -0.000007827 -0.000025328 14 6 -0.000355114 0.000191260 -0.000229640 15 1 -0.000033960 0.000034713 -0.000034757 16 1 -0.000172232 0.000022146 -0.000109489 17 6 -0.000112752 -0.000024746 -0.000384261 18 1 -0.000036378 0.000015650 -0.000065933 19 1 -0.000099380 0.000007310 -0.000098947 ------------------------------------------------------------------- Cartesian Forces: Max 0.004133402 RMS 0.001230506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005617665 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 4.27123 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.663209 0.161776 -0.533248 2 8 0 -1.900278 1.553073 -0.594794 3 8 0 -1.010476 -0.773801 -1.370694 4 6 0 0.899694 0.768182 0.758307 5 6 0 1.558848 -0.041721 -0.301228 6 1 0 -0.541307 0.673397 2.402337 7 6 0 -0.026717 0.059798 1.661533 8 6 0 1.244411 -1.483321 -0.337504 9 6 0 0.486254 -2.078824 0.606712 10 6 0 -0.166110 -1.283207 1.636201 11 1 0 1.667850 -2.050062 -1.167888 12 1 0 0.296037 -3.149934 0.600360 13 1 0 -0.793535 -1.809969 2.354450 14 6 0 2.429075 0.480053 -1.181267 15 1 0 2.914233 -0.102359 -1.951131 16 1 0 2.712826 1.522351 -1.199122 17 6 0 1.149334 2.075769 0.939574 18 1 0 0.678563 2.670165 1.709261 19 1 0 1.832780 2.645843 0.326617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412692 0.000000 3 O 1.415161 2.609236 0.000000 4 C 2.933312 3.207302 3.249479 0.000000 5 C 3.236804 3.820354 2.877695 1.487629 0.000000 6 H 3.184036 3.406381 4.068203 2.188219 3.497329 7 C 2.739630 3.291066 3.295007 1.475080 2.525223 8 C 3.346478 4.378923 2.579810 2.527627 1.475940 9 C 3.307566 4.508861 2.802396 2.880861 2.474793 10 C 3.005959 4.003644 3.164470 2.472819 2.875830 11 H 4.048574 5.103191 2.973786 3.498970 2.190072 12 H 4.011376 5.326394 3.352318 3.967491 3.473980 13 H 3.603181 4.607925 3.872648 3.472976 3.963966 14 C 4.155481 4.498736 3.665863 2.486760 1.343135 15 H 4.799285 5.268740 4.023814 3.486726 2.136100 16 H 4.630792 4.652621 4.377754 2.772678 2.141074 17 C 3.707151 3.453640 4.257014 1.343488 2.488183 18 H 4.099361 3.634142 4.919338 2.137931 3.488738 19 H 4.374002 3.997358 4.760141 2.140704 2.773487 6 7 8 9 10 6 H 0.000000 7 C 1.090916 0.000000 8 C 3.917519 2.827213 0.000000 9 C 3.443091 2.439157 1.349433 0.000000 10 C 2.134488 1.350457 2.434159 1.455484 0.000000 11 H 5.004410 3.915187 1.090887 2.132183 3.437207 12 H 4.308843 3.395973 2.134620 1.087887 2.184311 13 H 2.496602 2.136392 3.392129 2.182826 1.089505 14 C 4.658623 3.780085 2.443400 3.676857 4.216895 15 H 5.612062 4.661203 2.701694 4.042778 4.873588 16 H 4.927536 4.222262 3.454373 4.602947 4.919195 17 C 2.639051 2.443043 3.782472 4.220322 3.674017 18 H 2.440393 2.704388 4.664856 4.879087 4.043261 19 H 3.719602 3.453600 4.223415 4.920779 4.598696 11 12 13 14 15 11 H 0.000000 12 H 2.493650 0.000000 13 H 4.303827 2.461605 0.000000 14 C 2.642182 4.571745 5.303839 0.000000 15 H 2.441410 4.759492 5.933085 1.080404 0.000000 16 H 3.722242 5.559609 6.002232 1.080378 1.801601 17 C 4.661838 5.305766 4.568979 2.946526 4.026821 18 H 5.615801 5.937132 4.759721 4.026914 5.107209 19 H 4.930748 6.002295 5.555528 2.705537 3.729650 16 17 18 19 16 H 0.000000 17 C 2.706436 0.000000 18 H 3.730200 1.080440 0.000000 19 H 2.089161 1.080647 1.801253 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2444844 0.9921442 0.8665890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7132540338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000236 -0.000067 0.000131 Rot= 1.000000 0.000068 -0.000029 -0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586843509620E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 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=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003147485 0.001359744 -0.003515824 2 8 -0.001128915 0.000710048 0.000393369 3 8 -0.003851427 0.000383450 -0.002860591 4 6 0.001233774 -0.000368674 0.000942363 5 6 0.001421688 -0.000416442 0.000999875 6 1 0.000220409 -0.000050679 0.000167081 7 6 0.001810031 -0.000469366 0.001476546 8 6 0.002518885 -0.000695979 0.001846843 9 6 0.000795657 -0.000274738 0.000588232 10 6 0.000417506 -0.000213997 0.000388307 11 1 0.000342892 -0.000067080 0.000292231 12 1 0.000034654 -0.000013435 0.000030389 13 1 -0.000016178 -0.000007255 -0.000017448 14 6 -0.000287901 0.000118768 -0.000177931 15 1 -0.000029429 0.000024856 -0.000028383 16 1 -0.000149653 0.000011852 -0.000094963 17 6 -0.000069490 -0.000045492 -0.000294036 18 1 -0.000031784 0.000010581 -0.000055477 19 1 -0.000083233 0.000003836 -0.000080585 ------------------------------------------------------------------- Cartesian Forces: Max 0.003851427 RMS 0.001130588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005688472 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 4.57634 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.670724 0.164941 -0.541532 2 8 0 -1.905636 1.556508 -0.592975 3 8 0 -1.028783 -0.771930 -1.384332 4 6 0 0.907297 0.765574 0.764102 5 6 0 1.567392 -0.044471 -0.294674 6 1 0 -0.525844 0.670139 2.414625 7 6 0 -0.015483 0.056968 1.670565 8 6 0 1.260131 -1.487466 -0.325952 9 6 0 0.491526 -2.080678 0.610670 10 6 0 -0.163288 -1.284572 1.638836 11 1 0 1.694373 -2.056604 -1.149104 12 1 0 0.299095 -3.151462 0.603141 13 1 0 -0.794691 -1.810991 2.353774 14 6 0 2.427662 0.480693 -1.182547 15 1 0 2.912317 -0.100852 -1.953359 16 1 0 2.702930 1.525139 -1.206437 17 6 0 1.149060 2.075680 0.937990 18 1 0 0.676199 2.671187 1.705535 19 1 0 1.827558 2.646868 0.320564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412193 0.000000 3 O 1.414258 2.610889 0.000000 4 C 2.951548 3.221774 3.275376 0.000000 5 C 3.254257 3.835888 2.908036 1.487583 0.000000 6 H 3.210116 3.425658 4.094458 2.187974 3.497515 7 C 2.764933 3.308309 3.323589 1.474897 2.525460 8 C 3.371474 4.399905 2.621314 2.527627 1.475678 9 C 3.323507 4.519322 2.829169 2.880548 2.474525 10 C 3.021168 4.011046 3.186130 2.472734 2.876033 11 H 4.077779 5.130685 3.020149 3.499218 2.189716 12 H 4.023555 5.334465 3.372756 3.967239 3.473909 13 H 3.613107 4.610595 3.886886 3.473113 3.964128 14 C 4.160212 4.503603 3.681955 2.486384 1.343197 15 H 4.802933 5.273534 4.038119 3.486458 2.136174 16 H 4.628292 4.649323 4.385642 2.772050 2.141129 17 C 3.713636 3.456090 4.271423 1.343527 2.487871 18 H 4.103490 3.632014 4.930445 2.138005 3.488532 19 H 4.375060 3.995019 4.770066 2.140765 2.772996 6 7 8 9 10 6 H 0.000000 7 C 1.090905 0.000000 8 C 3.918640 2.828171 0.000000 9 C 3.443297 2.439255 1.349042 0.000000 10 C 2.134056 1.350031 2.434683 1.455916 0.000000 11 H 5.006462 3.916800 1.090900 2.131719 3.437957 12 H 4.308902 3.395935 2.134405 1.087963 2.184431 13 H 2.496396 2.136168 3.392329 2.183002 1.089460 14 C 4.658190 3.780046 2.443468 3.677618 4.217746 15 H 5.612011 4.661518 2.702012 4.044031 4.874875 16 H 4.926267 4.221663 3.454376 4.603705 4.919884 17 C 2.638428 2.442954 3.782314 4.220758 3.674879 18 H 2.439654 2.704402 4.665010 4.879862 4.044406 19 H 3.719012 3.453532 4.222875 4.921263 4.599732 11 12 13 14 15 11 H 0.000000 12 H 2.493166 0.000000 13 H 4.304175 2.461289 0.000000 14 C 2.641346 4.572967 5.304804 0.000000 15 H 2.440324 4.761391 5.934466 1.080388 0.000000 16 H 3.721472 5.560898 6.003184 1.080375 1.801550 17 C 4.661448 5.306371 4.570430 2.945417 4.025700 18 H 5.615839 5.938073 4.761686 4.025780 5.106068 19 H 4.929534 6.003055 5.557216 2.704030 3.727921 16 17 18 19 16 H 0.000000 17 C 2.704842 0.000000 18 H 3.728357 1.080441 0.000000 19 H 2.087171 1.080662 1.801212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2416982 0.9839659 0.8610672 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2322998826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000256 -0.000080 0.000150 Rot= 1.000000 0.000068 -0.000027 -0.000070 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.649372898357E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9998 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=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.48D-08 Max=7.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002955305 0.001238886 -0.003218234 2 8 -0.001037743 0.000642480 0.000344094 3 8 -0.003591051 0.000390174 -0.002670971 4 6 0.001114046 -0.000321965 0.000842015 5 6 0.001288737 -0.000367355 0.000896946 6 1 0.000188521 -0.000044627 0.000141929 7 6 0.001587964 -0.000414477 0.001275815 8 6 0.002255760 -0.000609583 0.001659860 9 6 0.000830692 -0.000257070 0.000602601 10 6 0.000464233 -0.000201379 0.000388527 11 1 0.000300440 -0.000056646 0.000261240 12 1 0.000047202 -0.000014724 0.000037797 13 1 -0.000004085 -0.000007291 -0.000009785 14 6 -0.000219834 0.000058964 -0.000128362 15 1 -0.000023648 0.000016452 -0.000021804 16 1 -0.000128397 0.000003599 -0.000081386 17 6 -0.000023706 -0.000062610 -0.000211108 18 1 -0.000026215 0.000006132 -0.000045203 19 1 -0.000067612 0.000001040 -0.000063971 ------------------------------------------------------------------- Cartesian Forces: Max 0.003591051 RMS 0.001038800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005666493 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.88144 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.678466 0.168099 -0.549830 2 8 0 -1.911030 1.559925 -0.591242 3 8 0 -1.047470 -0.769865 -1.398295 4 6 0 0.914792 0.763068 0.769756 5 6 0 1.575848 -0.047131 -0.288239 6 1 0 -0.511415 0.666976 2.425974 7 6 0 -0.004714 0.054223 1.679094 8 6 0 1.275527 -1.491448 -0.314594 9 6 0 0.497533 -2.082576 0.615093 10 6 0 -0.159876 -1.285970 1.641724 11 1 0 1.719886 -2.062806 -1.130785 12 1 0 0.303491 -3.153132 0.606763 13 1 0 -0.794917 -1.812048 2.353622 14 6 0 2.426576 0.481007 -1.183584 15 1 0 2.910728 -0.099844 -1.955217 16 1 0 2.693751 1.527397 -1.213315 17 6 0 1.149091 2.075446 0.936808 18 1 0 0.674121 2.671929 1.702293 19 1 0 1.823031 2.647662 0.315339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411729 0.000000 3 O 1.413445 2.612468 0.000000 4 C 2.969896 3.236135 3.301636 0.000000 5 C 3.271897 3.851332 2.938769 1.487538 0.000000 6 H 3.235165 3.443816 4.120304 2.187775 3.497652 7 C 2.789716 3.324997 3.352131 1.474736 2.525638 8 C 3.396396 4.420584 2.662969 2.527605 1.475446 9 C 3.340292 4.530367 2.857267 2.880228 2.474228 10 C 3.036996 4.018930 3.208724 2.472609 2.876146 11 H 4.106488 5.157407 3.066190 3.499400 2.189424 12 H 4.036885 5.343429 3.394896 3.966973 3.473782 13 H 3.623765 4.613906 3.902154 3.473176 3.964200 14 C 4.165444 4.508853 3.698618 2.486079 1.343247 15 H 4.807037 5.278695 4.052952 3.486238 2.136235 16 H 4.626466 4.646724 4.394128 2.771546 2.141171 17 C 3.720637 3.459052 4.286418 1.343554 2.487608 18 H 4.108027 3.630408 4.942011 2.138060 3.488354 19 H 4.376897 3.993529 4.780775 2.140815 2.772601 6 7 8 9 10 6 H 0.000000 7 C 1.090890 0.000000 8 C 3.919524 2.828941 0.000000 9 C 3.443443 2.439315 1.348712 0.000000 10 C 2.133689 1.349663 2.435114 1.456275 0.000000 11 H 5.008089 3.918097 1.090905 2.131344 3.438573 12 H 4.308924 3.395882 2.134232 1.088032 2.184524 13 H 2.496230 2.135971 3.392476 2.183138 1.089418 14 C 4.657820 3.779979 2.443489 3.678097 4.218330 15 H 5.611944 4.661733 2.702238 4.044901 4.875806 16 H 4.925225 4.221136 3.454343 4.604167 4.920312 17 C 2.637932 2.442866 3.782159 4.221039 3.675516 18 H 2.439067 2.704393 4.665108 4.880421 4.045268 19 H 3.718540 3.453463 4.222418 4.921580 4.600509 11 12 13 14 15 11 H 0.000000 12 H 2.492802 0.000000 13 H 4.304440 2.461000 0.000000 14 C 2.640678 4.573817 5.305463 0.000000 15 H 2.439470 4.762772 5.935447 1.080374 0.000000 16 H 3.720858 5.561779 6.003810 1.080370 1.801503 17 C 4.661102 5.306788 4.571557 2.944531 4.024805 18 H 5.615841 5.938762 4.763229 4.024863 5.105146 19 H 4.928532 6.003594 5.558530 2.702857 3.726567 16 17 18 19 16 H 0.000000 17 C 2.703583 0.000000 18 H 3.726879 1.080443 0.000000 19 H 2.085649 1.080671 1.801173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2390535 0.9756584 0.8554422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7497805422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000280 -0.000093 0.000172 Rot= 1.000000 0.000067 -0.000024 -0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.706444775193E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9998 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=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002778702 0.001124761 -0.002945252 2 8 -0.000952699 0.000579997 0.000296614 3 8 -0.003347689 0.000396363 -0.002490788 4 6 0.000999161 -0.000281335 0.000746517 5 6 0.001160802 -0.000323516 0.000799777 6 1 0.000159296 -0.000038508 0.000119360 7 6 0.001386923 -0.000362834 0.001096978 8 6 0.002015989 -0.000531749 0.001485224 9 6 0.000856504 -0.000243184 0.000615003 10 6 0.000503555 -0.000192381 0.000391582 11 1 0.000262445 -0.000047727 0.000231599 12 1 0.000057787 -0.000015994 0.000044482 13 1 0.000006606 -0.000007782 -0.000002469 14 6 -0.000153601 0.000011541 -0.000082393 15 1 -0.000017269 0.000009586 -0.000015459 16 1 -0.000108651 -0.000002713 -0.000068828 17 6 0.000022494 -0.000075821 -0.000137131 18 1 -0.000020115 0.000002446 -0.000035525 19 1 -0.000052836 -0.000001150 -0.000049293 ------------------------------------------------------------------- Cartesian Forces: Max 0.003347689 RMS 0.000954812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005548765 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 5.18654 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.686448 0.171240 -0.558137 2 8 0 -1.916455 1.563315 -0.589615 3 8 0 -1.066521 -0.767595 -1.412561 4 6 0 0.922133 0.760668 0.775234 5 6 0 1.584167 -0.049695 -0.281962 6 1 0 -0.498105 0.663948 2.436326 7 6 0 0.005561 0.051577 1.687109 8 6 0 1.290562 -1.495264 -0.303475 9 6 0 0.504288 -2.084531 0.620001 10 6 0 -0.155849 -1.287416 1.644907 11 1 0 1.744310 -2.068655 -1.113046 12 1 0 0.309253 -3.154968 0.611278 13 1 0 -0.794158 -1.813169 2.354055 14 6 0 2.425865 0.481016 -1.184349 15 1 0 2.909570 -0.099304 -1.956646 16 1 0 2.685366 1.529157 -1.219690 17 6 0 1.149480 2.075065 0.936046 18 1 0 0.672439 2.672392 1.699587 19 1 0 1.819288 2.648219 0.310974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411299 0.000000 3 O 1.412714 2.613956 0.000000 4 C 2.988310 3.250329 3.328180 0.000000 5 C 3.289681 3.866627 2.969812 1.487495 0.000000 6 H 3.259099 3.460766 4.145642 2.187615 3.497747 7 C 2.813955 3.341104 3.380586 1.474595 2.525766 8 C 3.421209 4.440916 2.704702 2.527564 1.475240 9 C 3.357951 4.542021 2.886706 2.879905 2.473910 10 C 3.053491 4.027343 3.232282 2.472453 2.876183 11 H 4.134628 5.183279 3.111790 3.499521 2.189188 12 H 4.051421 5.353327 3.418805 3.966700 3.473614 13 H 3.635233 4.617942 3.918521 3.473178 3.964196 14 C 4.171237 4.514513 3.715895 2.485836 1.343285 15 H 4.811694 5.284278 4.068408 3.486062 2.136287 16 H 4.625402 4.644881 4.403286 2.771153 2.141203 17 C 3.728219 3.462585 4.302015 1.343572 2.487389 18 H 4.113079 3.629445 4.954085 2.138098 3.488200 19 H 4.379607 3.992975 4.792311 2.140857 2.772291 6 7 8 9 10 6 H 0.000000 7 C 1.090873 0.000000 8 C 3.920209 2.829553 0.000000 9 C 3.443541 2.439346 1.348432 0.000000 10 C 2.133379 1.349346 2.435466 1.456574 0.000000 11 H 5.009350 3.919120 1.090903 2.131046 3.439076 12 H 4.308915 3.395816 2.134094 1.088094 2.184596 13 H 2.496102 2.135800 3.392578 2.183242 1.089378 14 C 4.657505 3.779889 2.443468 3.678338 4.218683 15 H 5.611863 4.661865 2.702382 4.045444 4.876432 16 H 4.924381 4.220673 3.454280 4.604379 4.920518 17 C 2.637542 2.442776 3.782005 4.221185 3.675955 18 H 2.438607 2.704359 4.665157 4.880789 4.045878 19 H 3.718166 3.453390 4.222031 4.921752 4.601061 11 12 13 14 15 11 H 0.000000 12 H 2.492540 0.000000 13 H 4.304635 2.460734 0.000000 14 C 2.640156 4.574353 5.305859 0.000000 15 H 2.438819 4.763713 5.936083 1.080363 0.000000 16 H 3.720377 5.562318 6.004156 1.080365 1.801459 17 C 4.660796 5.307042 4.572400 2.943845 4.024110 18 H 5.615811 5.939229 4.764399 4.024141 5.104418 19 H 4.927713 6.003945 5.559519 2.701980 3.725546 16 17 18 19 16 H 0.000000 17 C 2.702621 0.000000 18 H 3.725727 1.080445 0.000000 19 H 2.084545 1.080677 1.801136 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2365436 0.9672300 0.8497140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2658225628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000307 -0.000106 0.000195 Rot= 1.000000 0.000066 -0.000021 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758565462110E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.33D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002615737 0.001018236 -0.002697357 2 8 -0.000874392 0.000522435 0.000251772 3 8 -0.003117446 0.000400549 -0.002317740 4 6 0.000891490 -0.000246465 0.000657886 5 6 0.001039882 -0.000284820 0.000709806 6 1 0.000133088 -0.000032626 0.000099433 7 6 0.001207270 -0.000315468 0.000939696 8 6 0.001797803 -0.000462086 0.001323316 9 6 0.000871646 -0.000231963 0.000623679 10 6 0.000534714 -0.000185973 0.000395870 11 1 0.000228642 -0.000040181 0.000203617 12 1 0.000066267 -0.000017054 0.000050173 13 1 0.000015823 -0.000008561 0.000004333 14 6 -0.000091513 -0.000024496 -0.000041145 15 1 -0.000010839 0.000004199 -0.000009659 16 1 -0.000090563 -0.000007260 -0.000057367 17 6 0.000066986 -0.000085202 -0.000072975 18 1 -0.000013883 -0.000000451 -0.000026721 19 1 -0.000039238 -0.000002813 -0.000036615 ------------------------------------------------------------------- Cartesian Forces: Max 0.003117446 RMS 0.000878120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005345093 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 5.49163 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.694678 0.174354 -0.566454 2 8 0 -1.921907 1.566671 -0.588114 3 8 0 -1.085897 -0.765115 -1.427087 4 6 0 0.929287 0.758376 0.780510 5 6 0 1.592308 -0.052161 -0.275876 6 1 0 -0.485956 0.661088 2.445659 7 6 0 0.015329 0.049036 1.694614 8 6 0 1.305195 -1.498910 -0.292641 9 6 0 0.511782 -2.086556 0.625400 10 6 0 -0.151201 -1.288922 1.648416 11 1 0 1.767575 -2.074141 -1.095991 12 1 0 0.316366 -3.156980 0.616706 13 1 0 -0.792383 -1.814383 2.355126 14 6 0 2.425566 0.480752 -1.184819 15 1 0 2.908919 -0.099185 -1.957611 16 1 0 2.677836 1.530456 -1.225506 17 6 0 1.150271 2.074541 0.935710 18 1 0 0.671245 2.672586 1.697448 19 1 0 1.816394 2.648534 0.307476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410903 0.000000 3 O 1.412058 2.615343 0.000000 4 C 3.006757 3.264319 3.354919 0.000000 5 C 3.307570 3.881729 3.001062 1.487453 0.000000 6 H 3.281881 3.476465 4.170390 2.187487 3.497808 7 C 2.837650 3.356628 3.408895 1.474472 2.525853 8 C 3.445871 4.460861 2.746406 2.527509 1.475059 9 C 3.376491 4.554286 2.917445 2.879584 2.473580 10 C 3.070692 4.036320 3.256801 2.472275 2.876160 11 H 4.162131 5.208237 3.156814 3.499591 2.188998 12 H 4.067180 5.364171 3.444481 3.966423 3.473418 13 H 3.647580 4.622771 3.936020 3.473133 3.964133 14 C 4.177638 4.520597 3.733798 2.485648 1.343314 15 H 4.816975 5.290319 4.084540 3.485923 2.136331 16 H 4.625175 4.643837 4.413159 2.770854 2.141226 17 C 3.736434 3.466735 4.318207 1.343582 2.487207 18 H 4.118739 3.629226 4.966695 2.138122 3.488067 19 H 4.383257 3.993420 4.804686 2.140892 2.772051 6 7 8 9 10 6 H 0.000000 7 C 1.090855 0.000000 8 C 3.920728 2.830031 0.000000 9 C 3.443598 2.439351 1.348196 0.000000 10 C 2.133119 1.349073 2.435752 1.456821 0.000000 11 H 5.010306 3.919914 1.090897 2.130812 3.439483 12 H 4.308878 3.395739 2.133985 1.088150 2.184647 13 H 2.496007 2.135651 3.392644 2.183318 1.089341 14 C 4.657237 3.779782 2.443414 3.678387 4.218850 15 H 5.611772 4.661929 2.702459 4.045721 4.876806 16 H 4.923702 4.220267 3.454192 4.604391 4.920546 17 C 2.637240 2.442683 3.781852 4.221219 3.676230 18 H 2.438250 2.704303 4.665162 4.880999 4.046279 19 H 3.717874 3.453314 4.221701 4.921805 4.601425 11 12 13 14 15 11 H 0.000000 12 H 2.492364 0.000000 13 H 4.304773 2.460487 0.000000 14 C 2.639758 4.574638 5.306040 0.000000 15 H 2.438341 4.764300 5.936434 1.080354 0.000000 16 H 3.720010 5.562584 6.004273 1.080358 1.801418 17 C 4.660519 5.307163 4.573005 2.943329 4.023585 18 H 5.615751 5.939511 4.765254 4.023586 5.103857 19 H 4.927044 6.004140 5.560235 2.701354 3.724807 16 17 18 19 16 H 0.000000 17 C 2.701914 0.000000 18 H 3.724853 1.080448 0.000000 19 H 2.083798 1.080678 1.801101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2341604 0.9586943 0.8438859 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7807924175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000337 -0.000118 0.000219 Rot= 1.000000 0.000065 -0.000019 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.806207092205E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9998 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=1.45D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002464762 0.000919849 -0.002473840 2 8 -0.000802991 0.000469503 0.000210005 3 8 -0.002897336 0.000401761 -0.002150431 4 6 0.000792630 -0.000216780 0.000577438 5 6 0.000927468 -0.000250946 0.000627826 6 1 0.000110166 -0.000027248 0.000082151 7 6 0.001049050 -0.000273120 0.000803428 8 6 0.001599794 -0.000400287 0.001174517 9 6 0.000875364 -0.000222250 0.000627058 10 6 0.000557275 -0.000180954 0.000399907 11 1 0.000198737 -0.000033868 0.000177579 12 1 0.000072588 -0.000017742 0.000054642 13 1 0.000023547 -0.000009447 0.000010471 14 6 -0.000035394 -0.000050583 -0.000005352 15 1 -0.000004784 0.000000154 -0.000004593 16 1 -0.000074265 -0.000010290 -0.000047077 17 6 0.000107860 -0.000091113 -0.000018878 18 1 -0.000007860 -0.000002604 -0.000018943 19 1 -0.000027087 -0.000004035 -0.000025908 ------------------------------------------------------------------- Cartesian Forces: Max 0.002897336 RMS 0.000808111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005078086 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 5.79672 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.703163 0.177432 -0.574786 2 8 0 -1.927385 1.569984 -0.586755 3 8 0 -1.105535 -0.762430 -1.441818 4 6 0 0.936236 0.756186 0.785572 5 6 0 1.600242 -0.054527 -0.270003 6 1 0 -0.474961 0.658413 2.453992 7 6 0 0.024599 0.046603 1.701629 8 6 0 1.319392 -1.502387 -0.282132 9 6 0 0.519975 -2.088653 0.631278 10 6 0 -0.145937 -1.290500 1.652273 11 1 0 1.789635 -2.079262 -1.079705 12 1 0 0.324768 -3.159171 0.623030 13 1 0 -0.789585 -1.815710 2.356871 14 6 0 2.425697 0.480248 -1.184985 15 1 0 2.908821 -0.099433 -1.958100 16 1 0 2.671199 1.531341 -1.230722 17 6 0 1.151491 2.073882 0.935794 18 1 0 0.670607 2.672532 1.695887 19 1 0 1.814382 2.648614 0.304824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410539 0.000000 3 O 1.411469 2.616626 0.000000 4 C 3.025220 3.278090 3.381758 0.000000 5 C 3.325535 3.896604 3.032409 1.487413 0.000000 6 H 3.303531 3.490937 4.194491 2.187387 3.497842 7 C 2.860829 3.371592 3.437003 1.474365 2.525908 8 C 3.470343 4.480382 2.787952 2.527440 1.474897 9 C 3.395892 4.567144 2.949386 2.879269 2.473247 10 C 3.088620 4.045883 3.282238 2.472083 2.876094 11 H 4.188944 5.232231 3.201122 3.499617 2.188844 12 H 4.084139 5.375936 3.471848 3.966149 3.473206 13 H 3.660855 4.628439 3.954650 3.473052 3.964026 14 C 4.184678 4.527110 3.752307 2.485504 1.343336 15 H 4.822926 5.296833 4.101362 3.485816 2.136368 16 H 4.625837 4.643616 4.423762 2.770633 2.141240 17 C 3.745321 3.471534 4.334959 1.343586 2.487056 18 H 4.125078 3.629825 4.979844 2.138133 3.487950 19 H 4.387890 3.994894 4.817873 2.140920 2.771868 6 7 8 9 10 6 H 0.000000 7 C 1.090835 0.000000 8 C 3.921114 2.830400 0.000000 9 C 3.443625 2.439337 1.347996 0.000000 10 C 2.132901 1.348837 2.435983 1.457024 0.000000 11 H 5.011015 3.920519 1.090888 2.130630 3.439810 12 H 4.308821 3.395654 2.133900 1.088202 2.184683 13 H 2.495938 2.135520 3.392682 2.183373 1.089305 14 C 4.657006 3.779664 2.443337 3.678293 4.218872 15 H 5.611672 4.661940 2.702487 4.045796 4.876986 16 H 4.923154 4.219908 3.454086 4.604256 4.920438 17 C 2.637010 2.442591 3.781697 4.221165 3.676374 18 H 2.437976 2.704231 4.665129 4.881083 4.046513 19 H 3.717649 3.453237 4.221414 4.921763 4.601639 11 12 13 14 15 11 H 0.000000 12 H 2.492257 0.000000 13 H 4.304868 2.460259 0.000000 14 C 2.639461 4.574734 5.306054 0.000000 15 H 2.438008 4.764616 5.936564 1.080346 0.000000 16 H 3.719734 5.562647 6.004216 1.080352 1.801379 17 C 4.660265 5.307178 4.573419 2.942953 4.023199 18 H 5.615665 5.939646 4.765856 4.023167 5.103432 19 H 4.926494 6.004213 5.560731 2.700934 3.724296 16 17 18 19 16 H 0.000000 17 C 2.701418 0.000000 18 H 3.724209 1.080451 0.000000 19 H 2.083347 1.080677 1.801069 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2318949 0.9500691 0.8379650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2952301703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000367 -0.000128 0.000243 Rot= 1.000000 0.000064 -0.000016 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849799708010E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9998 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=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002324422 0.000829820 -0.002273138 2 8 -0.000738355 0.000420877 0.000171454 3 8 -0.002685393 0.000399466 -0.001988357 4 6 0.000703597 -0.000191588 0.000505914 5 6 0.000824571 -0.000221485 0.000554189 6 1 0.000090641 -0.000022561 0.000067445 7 6 0.000911909 -0.000236195 0.000687305 8 6 0.001420719 -0.000346019 0.001039049 9 6 0.000867659 -0.000213006 0.000624025 10 6 0.000571230 -0.000176214 0.000402508 11 1 0.000172419 -0.000028625 0.000153728 12 1 0.000076765 -0.000017950 0.000057742 13 1 0.000029788 -0.000010285 0.000015808 14 6 0.000013439 -0.000068341 0.000024605 15 1 0.000000597 -0.000002746 -0.000000347 16 1 -0.000059826 -0.000012080 -0.000037996 17 6 0.000143574 -0.000094055 0.000025392 18 1 -0.000002307 -0.000004123 -0.000012248 19 1 -0.000016608 -0.000004892 -0.000017080 ------------------------------------------------------------------- Cartesian Forces: Max 0.002685393 RMS 0.000744134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004777119 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.10181 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.711909 0.180468 -0.583143 2 8 0 -1.932894 1.573248 -0.585554 3 8 0 -1.125359 -0.759549 -1.456687 4 6 0 0.942975 0.754095 0.790420 5 6 0 1.607950 -0.056796 -0.264355 6 1 0 -0.465056 0.655928 2.461385 7 6 0 0.033400 0.044276 1.708192 8 6 0 1.333125 -1.505696 -0.271978 9 6 0 0.528809 -2.090821 0.637606 10 6 0 -0.140079 -1.292154 1.656491 11 1 0 1.810465 -2.084024 -1.064248 12 1 0 0.334356 -3.161531 0.630198 13 1 0 -0.785780 -1.817164 2.359305 14 6 0 2.426263 0.479540 -1.184846 15 1 0 2.909292 -0.099990 -1.958124 16 1 0 2.665469 1.531861 -1.235319 17 6 0 1.153154 2.073098 0.936281 18 1 0 0.670568 2.672254 1.694899 19 1 0 1.813250 2.648469 0.302974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410204 0.000000 3 O 1.410940 2.617809 0.000000 4 C 3.043704 3.291646 3.408608 0.000000 5 C 3.343559 3.911238 3.063739 1.487375 0.000000 6 H 3.324133 3.504263 4.217922 2.187307 3.497855 7 C 2.883551 3.386050 3.464869 1.474271 2.525938 8 C 3.494597 4.499455 2.829208 2.527362 1.474753 9 C 3.416109 4.580557 2.982385 2.878964 2.472921 10 C 3.107286 4.056042 3.308523 2.471885 2.875998 11 H 4.215034 5.255237 3.244581 3.499607 2.188720 12 H 4.102238 5.388562 3.500768 3.965881 3.472988 13 H 3.675085 4.634971 3.974375 3.472947 3.963891 14 C 4.192369 4.534048 3.771373 2.485397 1.343353 15 H 4.829568 5.303813 4.118843 3.485736 2.136401 16 H 4.627422 4.644227 4.435080 2.770474 2.141249 17 C 3.754901 3.476999 4.352218 1.343585 2.486928 18 H 4.132151 3.631294 4.993508 2.138136 3.487847 19 H 4.393516 3.997396 4.831813 2.140943 2.771727 6 7 8 9 10 6 H 0.000000 7 C 1.090815 0.000000 8 C 3.921396 2.830683 0.000000 9 C 3.443628 2.439308 1.347827 0.000000 10 C 2.132719 1.348633 2.436170 1.457192 0.000000 11 H 5.011530 3.920975 1.090876 2.130492 3.440073 12 H 4.308747 3.395562 2.133835 1.088249 2.184705 13 H 2.495890 2.135407 3.392701 2.183410 1.089271 14 C 4.656806 3.779539 2.443244 3.678100 4.218792 15 H 5.611569 4.661914 2.702480 4.045729 4.877024 16 H 4.922709 4.219591 3.453971 4.604019 4.920236 17 C 2.636838 2.442501 3.781539 4.221047 3.676421 18 H 2.437768 2.704151 4.665067 4.881071 4.046623 19 H 3.717477 3.453162 4.221158 4.921650 4.601740 11 12 13 14 15 11 H 0.000000 12 H 2.492201 0.000000 13 H 4.304929 2.460048 0.000000 14 C 2.639245 4.574698 5.305947 0.000000 15 H 2.437791 4.764739 5.936534 1.080338 0.000000 16 H 3.719533 5.562569 6.004032 1.080346 1.801343 17 C 4.660025 5.307113 4.573685 2.942688 4.022923 18 H 5.615554 5.939670 4.766263 4.022859 5.103117 19 H 4.926033 6.004191 5.561055 2.700675 3.723963 16 17 18 19 16 H 0.000000 17 C 2.701089 0.000000 18 H 3.723749 1.080453 0.000000 19 H 2.083131 1.080674 1.801039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2297373 0.9413738 0.8319604 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8097597758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000397 -0.000136 0.000266 Rot= 1.000000 0.000062 -0.000013 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889727572638E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9997 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=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002193612 0.000748036 -0.002093122 2 8 -0.000680113 0.000376276 0.000136039 3 8 -0.002480640 0.000393529 -0.001831796 4 6 0.000624852 -0.000170195 0.000443539 5 6 0.000731716 -0.000195937 0.000488866 6 1 0.000074487 -0.000018660 0.000055208 7 6 0.000795042 -0.000204756 0.000590130 8 6 0.001259432 -0.000298847 0.000916895 9 6 0.000849184 -0.000203451 0.000614049 10 6 0.000576924 -0.000170894 0.000402800 11 1 0.000149359 -0.000024295 0.000132227 12 1 0.000078894 -0.000017643 0.000059420 13 1 0.000034622 -0.000010955 0.000020264 14 6 0.000054256 -0.000079415 0.000048753 15 1 0.000005102 -0.000004707 0.000003050 16 1 -0.000047271 -0.000012913 -0.000030125 17 6 0.000173076 -0.000094597 0.000060428 18 1 0.000002596 -0.000005115 -0.000006634 19 1 -0.000007905 -0.000005460 -0.000009992 ------------------------------------------------------------------- Cartesian Forces: Max 0.002480640 RMS 0.000685557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004470756 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 6.40691 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.720920 0.183457 -0.591536 2 8 0 -1.938438 1.576453 -0.584528 3 8 0 -1.145285 -0.756483 -1.471628 4 6 0 0.949515 0.752091 0.795069 5 6 0 1.615426 -0.058972 -0.258932 6 1 0 -0.456130 0.653626 2.467941 7 6 0 0.041787 0.042047 1.714361 8 6 0 1.346376 -1.508842 -0.262196 9 6 0 0.538203 -2.093054 0.644338 10 6 0 -0.133657 -1.293885 1.661071 11 1 0 1.830068 -2.088440 -1.049655 12 1 0 0.344989 -3.164038 0.638129 13 1 0 -0.781007 -1.818747 2.362427 14 6 0 2.427253 0.478662 -1.184413 15 1 0 2.910317 -0.100801 -1.957710 16 1 0 2.660632 1.532064 -1.239295 17 6 0 1.155256 2.072202 0.937147 18 1 0 0.671147 2.671779 1.694464 19 1 0 1.812959 2.648120 0.301859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409894 0.000000 3 O 1.410462 2.618899 0.000000 4 C 3.062229 3.305017 3.435390 0.000000 5 C 3.361637 3.925631 3.094944 1.487340 0.000000 6 H 3.343824 3.516591 4.240702 2.187244 3.497854 7 C 2.905907 3.400086 3.492466 1.474188 2.525951 8 C 3.518614 4.518069 2.870043 2.527276 1.474625 9 C 3.437081 4.594469 3.016267 2.878670 2.472608 10 C 3.126689 4.066791 3.335565 2.471688 2.875885 11 H 4.240389 5.277255 3.287080 3.499570 2.188619 12 H 4.121381 5.401961 3.531050 3.965621 3.472775 13 H 3.690279 4.642367 3.995133 3.472827 3.963738 14 C 4.200713 4.541395 3.790924 2.485321 1.343364 15 H 4.836898 5.311236 4.136919 3.485679 2.136431 16 H 4.629939 4.645658 4.447071 2.770364 2.141253 17 C 3.765185 3.483131 4.369914 1.343580 2.486818 18 H 4.139992 3.633659 5.007649 2.138131 3.487754 19 H 4.400116 4.000891 4.846420 2.140962 2.771616 6 7 8 9 10 6 H 0.000000 7 C 1.090796 0.000000 8 C 3.921600 2.830898 0.000000 9 C 3.443614 2.439268 1.347684 0.000000 10 C 2.132564 1.348457 2.436321 1.457330 0.000000 11 H 5.011897 3.921314 1.090863 2.130386 3.440286 12 H 4.308662 3.395466 2.133785 1.088292 2.184716 13 H 2.495858 2.135307 3.392705 2.183435 1.089239 14 C 4.656629 3.779413 2.443143 3.677847 4.218645 15 H 5.611462 4.661863 2.702453 4.045571 4.876966 16 H 4.922343 4.219310 3.453852 4.603722 4.919976 17 C 2.636712 2.442417 3.781378 4.220882 3.676398 18 H 2.437614 2.704068 4.664981 4.880991 4.046643 19 H 3.717349 3.453089 4.220922 4.921485 4.601758 11 12 13 14 15 11 H 0.000000 12 H 2.492185 0.000000 13 H 4.304968 2.459854 0.000000 14 C 2.639091 4.574576 5.305760 0.000000 15 H 2.437665 4.764735 5.936395 1.080332 0.000000 16 H 3.719388 5.562401 6.003767 1.080339 1.801308 17 C 4.659795 5.306991 4.573840 2.942509 4.022732 18 H 5.615423 5.939612 4.766524 4.022636 5.102887 19 H 4.925635 6.004098 5.561250 2.700538 3.723763 16 17 18 19 16 H 0.000000 17 C 2.700890 0.000000 18 H 3.723432 1.080455 0.000000 19 H 2.083095 1.080670 1.801012 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2276779 0.9326275 0.8258827 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3249955592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000426 -0.000143 0.000288 Rot= 1.000000 0.000060 -0.000012 -0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.926329748097E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9997 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=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.79D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002071411 0.000674144 -0.001931486 2 8 -0.000627745 0.000335417 0.000103595 3 8 -0.002282958 0.000384149 -0.001681531 4 6 0.000556339 -0.000151921 0.000390146 5 6 0.000649008 -0.000173800 0.000431542 6 1 0.000061532 -0.000015553 0.000045289 7 6 0.000697191 -0.000178527 0.000510368 8 6 0.001114750 -0.000258217 0.000807733 9 6 0.000821130 -0.000193118 0.000597209 10 6 0.000575062 -0.000164508 0.000400319 11 1 0.000129228 -0.000020730 0.000113136 12 1 0.000079151 -0.000016867 0.000059715 13 1 0.000038149 -0.000011381 0.000023805 14 6 0.000086853 -0.000085333 0.000067403 15 1 0.000008647 -0.000005931 0.000005633 16 1 -0.000036556 -0.000013052 -0.000023418 17 6 0.000195885 -0.000093272 0.000087062 18 1 0.000006737 -0.000005704 -0.000002044 19 1 -0.000000992 -0.000005796 -0.000004477 ------------------------------------------------------------------- Cartesian Forces: Max 0.002282958 RMS 0.000631813 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004182144 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 6.71201 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.730202 0.186394 -0.599980 2 8 0 -1.944027 1.579595 -0.583691 3 8 0 -1.165227 -0.753249 -1.486579 4 6 0 0.955883 0.750165 0.799544 5 6 0 1.622676 -0.061063 -0.253724 6 1 0 -0.448026 0.651488 2.473794 7 6 0 0.049835 0.039904 1.720208 8 6 0 1.359141 -1.511832 -0.252796 9 6 0 0.548067 -2.095337 0.651419 10 6 0 -0.126711 -1.295691 1.666006 11 1 0 1.848468 -2.092528 -1.035934 12 1 0 0.356500 -3.166665 0.646712 13 1 0 -0.775320 -1.820457 2.366221 14 6 0 2.428645 0.477647 -1.183701 15 1 0 2.911855 -0.101812 -1.956900 16 1 0 2.656658 1.531997 -1.242665 17 6 0 1.157779 2.071208 0.938362 18 1 0 0.672339 2.671134 1.694553 19 1 0 1.813441 2.647590 0.301396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409608 0.000000 3 O 1.410030 2.619904 0.000000 4 C 3.080837 3.318248 3.462039 0.000000 5 C 3.379781 3.939798 3.125933 1.487306 0.000000 6 H 3.362793 3.528118 4.262888 2.187192 3.497841 7 C 2.928013 3.413808 3.519793 1.474115 2.525952 8 C 3.542393 4.536224 2.910343 2.527185 1.474510 9 C 3.458729 4.608812 3.050837 2.878391 2.472314 10 C 3.146816 4.078117 3.363264 2.471495 2.875765 11 H 4.265023 5.298305 3.328529 3.499513 2.188535 12 H 4.141445 5.416022 3.562464 3.965371 3.472571 13 H 3.706427 4.650614 4.016842 3.472699 3.963580 14 C 4.209699 4.549128 3.810873 2.485268 1.343373 15 H 4.844894 5.319063 4.155499 3.485639 2.136458 16 H 4.633382 4.647883 4.459669 2.770291 2.141252 17 C 3.776170 3.489919 4.387967 1.343573 2.486721 18 H 4.148617 3.636926 5.022216 2.138121 3.487668 19 H 4.407649 4.005316 4.861586 2.140976 2.771525 6 7 8 9 10 6 H 0.000000 7 C 1.090776 0.000000 8 C 3.921746 2.831061 0.000000 9 C 3.443587 2.439221 1.347562 0.000000 10 C 2.132433 1.348303 2.436446 1.457445 0.000000 11 H 5.012155 3.921564 1.090850 2.130308 3.440459 12 H 4.308570 3.395367 2.133747 1.088331 2.184719 13 H 2.495837 2.135218 3.392701 2.183451 1.089208 14 C 4.656471 3.779291 2.443041 3.677565 4.218460 15 H 5.611356 4.661799 2.702416 4.045363 4.876851 16 H 4.922034 4.219061 3.453735 4.603396 4.919687 17 C 2.636620 2.442339 3.781214 4.220685 3.676328 18 H 2.437500 2.703986 4.664876 4.880862 4.046603 19 H 3.717252 3.453021 4.220699 4.921284 4.601718 11 12 13 14 15 11 H 0.000000 12 H 2.492194 0.000000 13 H 4.304990 2.459675 0.000000 14 C 2.638985 4.574408 5.305527 0.000000 15 H 2.437606 4.764657 5.936192 1.080325 0.000000 16 H 3.719287 5.562184 6.003455 1.080333 1.801275 17 C 4.659571 5.306828 4.573916 2.942396 4.022605 18 H 5.615275 5.939497 4.766681 4.022480 5.102723 19 H 4.925281 6.003955 5.561351 2.700489 3.723658 16 17 18 19 16 H 0.000000 17 C 2.700790 0.000000 18 H 3.723225 1.080457 0.000000 19 H 2.083191 1.080664 1.800987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2257065 0.9238476 0.8197428 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8414676682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000453 -0.000149 0.000308 Rot= 1.000000 0.000057 -0.000010 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959904250686E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9997 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=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001957022 0.000607632 -0.001785935 2 8 -0.000580652 0.000298039 0.000073916 3 8 -0.002092847 0.000371743 -0.001538631 4 6 0.000497612 -0.000136204 0.000345233 5 6 0.000576153 -0.000154606 0.000381737 6 1 0.000051479 -0.000013168 0.000037504 7 6 0.000616717 -0.000156977 0.000446223 8 6 0.000985451 -0.000223451 0.000710911 9 6 0.000785045 -0.000181842 0.000574151 10 6 0.000566628 -0.000156912 0.000394959 11 1 0.000111693 -0.000017795 0.000096408 12 1 0.000077767 -0.000015721 0.000058751 13 1 0.000040510 -0.000011535 0.000026456 14 6 0.000111497 -0.000087417 0.000081093 15 1 0.000011233 -0.000006602 0.000007475 16 1 -0.000027579 -0.000012714 -0.000017789 17 6 0.000212011 -0.000090539 0.000106290 18 1 0.000010083 -0.000005983 0.000001601 19 1 0.000004219 -0.000005948 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.002092847 RMS 0.000582421 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003924291 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.01712 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.739762 0.189277 -0.608491 2 8 0 -1.949672 1.582666 -0.583061 3 8 0 -1.185100 -0.749863 -1.501485 4 6 0 0.962113 0.748305 0.803880 5 6 0 1.629715 -0.063077 -0.248713 6 1 0 -0.440556 0.649485 2.479103 7 6 0 0.057631 0.037834 1.725817 8 6 0 1.371419 -1.514675 -0.243775 9 6 0 0.558301 -2.097655 0.658786 10 6 0 -0.119283 -1.297562 1.671284 11 1 0 1.865706 -2.096313 -1.023073 12 1 0 0.368704 -3.169375 0.655823 13 1 0 -0.768786 -1.822283 2.370657 14 6 0 2.430407 0.476523 -1.182733 15 1 0 2.913850 -0.102978 -1.955747 16 1 0 2.653496 1.531703 -1.245456 17 6 0 1.160696 2.070134 0.939893 18 1 0 0.674123 2.670346 1.695128 19 1 0 1.814603 2.646908 0.301491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409341 0.000000 3 O 1.409636 2.620833 0.000000 4 C 3.099586 3.331404 3.488515 0.000000 5 C 3.398014 3.953766 3.156627 1.487274 0.000000 6 H 3.381267 3.539083 4.284577 2.187149 3.497820 7 C 2.950009 3.427345 3.546875 1.474050 2.525945 8 C 3.565938 4.553930 2.950010 2.527091 1.474408 9 C 3.480969 4.623513 3.085897 2.878125 2.472042 10 C 3.167651 4.090001 3.391519 2.471311 2.875645 11 H 4.288962 5.318421 3.368860 3.499441 2.188464 12 H 4.162290 5.430617 3.594763 3.965132 3.472380 13 H 3.723505 4.659681 4.039417 3.472568 3.963422 14 C 4.219310 4.557219 3.831124 2.485234 1.343380 15 H 4.853516 5.327242 4.174470 3.485614 2.136484 16 H 4.637731 4.650862 4.472797 2.770247 2.141249 17 C 3.787845 3.497342 4.406298 1.343565 2.486634 18 H 4.158029 3.641083 5.037149 2.138107 3.487588 19 H 4.416053 4.010586 4.877190 2.140987 2.771448 6 7 8 9 10 6 H 0.000000 7 C 1.090756 0.000000 8 C 3.921850 2.831185 0.000000 9 C 3.443552 2.439167 1.347458 0.000000 10 C 2.132318 1.348167 2.436551 1.457539 0.000000 11 H 5.012334 3.921748 1.090838 2.130249 3.440602 12 H 4.308474 3.395268 2.133717 1.088366 2.184714 13 H 2.495823 2.135139 3.392692 2.183459 1.089179 14 C 4.656328 3.779177 2.442942 3.677277 4.218259 15 H 5.611251 4.661730 2.702375 4.045137 4.876708 16 H 4.921769 4.218841 3.453622 4.603066 4.919392 17 C 2.636555 2.442268 3.781048 4.220469 3.676228 18 H 2.437418 2.703909 4.664757 4.880702 4.046524 19 H 3.717181 3.452958 4.220485 4.921060 4.601640 11 12 13 14 15 11 H 0.000000 12 H 2.492222 0.000000 13 H 4.305003 2.459512 0.000000 14 C 2.638912 4.574219 5.305274 0.000000 15 H 2.437595 4.764542 5.935958 1.080319 0.000000 16 H 3.719215 5.561949 6.003126 1.080328 1.801243 17 C 4.659350 5.306638 4.573937 2.942330 4.022523 18 H 5.615115 5.939341 4.766764 4.022372 5.102606 19 H 4.924959 6.003776 5.561386 2.700501 3.723619 16 17 18 19 16 H 0.000000 17 C 2.700761 0.000000 18 H 3.723098 1.080457 0.000000 19 H 2.083379 1.080657 1.800963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2238128 0.9150490 0.8135512 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3595830280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000477 -0.000153 0.000326 Rot= 1.000000 0.000055 -0.000009 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990714488665E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9997 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=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.16D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001849693 0.000547860 -0.001654410 2 8 -0.000538240 0.000263924 0.000046845 3 8 -0.001911195 0.000356867 -0.001404193 4 6 0.000447893 -0.000122574 0.000308028 5 6 0.000512511 -0.000137894 0.000338799 6 1 0.000043963 -0.000011383 0.000031638 7 6 0.000551681 -0.000139405 0.000395722 8 6 0.000870207 -0.000193818 0.000625520 9 6 0.000742708 -0.000169712 0.000545917 10 6 0.000552795 -0.000148246 0.000386969 11 1 0.000096448 -0.000015374 0.000081915 12 1 0.000075018 -0.000014338 0.000056717 13 1 0.000041869 -0.000011426 0.000028297 14 6 0.000128868 -0.000086780 0.000090520 15 1 0.000012913 -0.000006868 0.000008660 16 1 -0.000020179 -0.000012081 -0.000013127 17 6 0.000221882 -0.000086767 0.000119191 18 1 0.000012659 -0.000006040 0.000004415 19 1 0.000007889 -0.000005944 0.000002577 ------------------------------------------------------------------- Cartesian Forces: Max 0.001911195 RMS 0.000536996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003702343 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.32223 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.749607 0.192102 -0.617084 2 8 0 -1.955381 1.585663 -0.582654 3 8 0 -1.204828 -0.746339 -1.516305 4 6 0 0.968250 0.746500 0.808119 5 6 0 1.636562 -0.065021 -0.243874 6 1 0 -0.433514 0.647586 2.484046 7 6 0 0.065277 0.035820 1.731281 8 6 0 1.383219 -1.517380 -0.235124 9 6 0 0.568805 -2.099991 0.666373 10 6 0 -0.111416 -1.299489 1.676891 11 1 0 1.881829 -2.099817 -1.011048 12 1 0 0.381411 -3.172134 0.665329 13 1 0 -0.761475 -1.824211 2.375703 14 6 0 2.432501 0.475313 -1.181533 15 1 0 2.916228 -0.104257 -1.954307 16 1 0 2.651091 1.531218 -1.247703 17 6 0 1.163971 2.068993 0.941702 18 1 0 0.676463 2.669439 1.696148 19 1 0 1.816336 2.646104 0.302041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409092 0.000000 3 O 1.409275 2.621692 0.000000 4 C 3.118542 3.344557 3.514794 0.000000 5 C 3.416363 3.967567 3.186969 1.487244 0.000000 6 H 3.399496 3.549749 4.305899 2.187111 3.497795 7 C 2.972044 3.440838 3.573759 1.473992 2.525934 8 C 3.589264 4.571204 2.988965 2.526996 1.474315 9 C 3.503709 4.638494 3.121254 2.877874 2.471792 10 C 3.189175 4.102421 3.420238 2.471136 2.875531 11 H 4.312242 5.337646 3.408026 3.499359 2.188403 12 H 4.183767 5.445613 3.627694 3.964904 3.472205 13 H 3.741483 4.669533 4.062770 3.472438 3.963271 14 C 4.229519 4.565637 3.851579 2.485214 1.343385 15 H 4.862716 5.335714 4.193712 3.485600 2.136508 16 H 4.642957 4.654550 4.486371 2.770224 2.141243 17 C 3.800193 3.505371 4.424828 1.343555 2.486554 18 H 4.168220 3.646110 5.052391 2.138090 3.487513 19 H 4.425253 4.016599 4.893106 2.140995 2.771379 6 7 8 9 10 6 H 0.000000 7 C 1.090736 0.000000 8 C 3.921923 2.831281 0.000000 9 C 3.443509 2.439110 1.347369 0.000000 10 C 2.132217 1.348047 2.436639 1.457617 0.000000 11 H 5.012456 3.921884 1.090826 2.130205 3.440721 12 H 4.308376 3.395168 2.133693 1.088398 2.184705 13 H 2.495813 2.135068 3.392680 2.183462 1.089150 14 C 4.656199 3.779072 2.442848 3.676997 4.218059 15 H 5.611151 4.661663 2.702336 4.044912 4.876557 16 H 4.921538 4.218648 3.453515 4.602747 4.919106 17 C 2.636509 2.442203 3.780881 4.220244 3.676111 18 H 2.437360 2.703837 4.664630 4.880521 4.046421 19 H 3.717128 3.452900 4.220277 4.920822 4.601538 11 12 13 14 15 11 H 0.000000 12 H 2.492259 0.000000 13 H 4.305008 2.459363 0.000000 14 C 2.638863 4.574029 5.305019 0.000000 15 H 2.437617 4.764416 5.935717 1.080312 0.000000 16 H 3.719165 5.561714 6.002798 1.080323 1.801213 17 C 4.659134 5.306430 4.573920 2.942298 4.022474 18 H 5.614946 5.939160 4.766797 4.022301 5.102525 19 H 4.924659 6.003573 5.561376 2.700553 3.723622 16 17 18 19 16 H 0.000000 17 C 2.700782 0.000000 18 H 3.723031 1.080457 0.000000 19 H 2.083625 1.080650 1.800941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2219863 0.9062440 0.8073179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8796163913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000498 -0.000155 0.000343 Rot= 1.000000 0.000052 -0.000009 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101899648323E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9997 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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001748699 0.000494216 -0.001535181 2 8 -0.000499941 0.000232786 0.000022276 3 8 -0.001739045 0.000340145 -0.001279141 4 6 0.000406149 -0.000110657 0.000277630 5 6 0.000457190 -0.000123267 0.000302001 6 1 0.000038576 -0.000010058 0.000027452 7 6 0.000499977 -0.000125049 0.000356813 8 6 0.000767665 -0.000168591 0.000550482 9 6 0.000695933 -0.000156970 0.000513807 10 6 0.000534845 -0.000138824 0.000376820 11 1 0.000083182 -0.000013369 0.000069440 12 1 0.000071196 -0.000012853 0.000053841 13 1 0.000042409 -0.000011100 0.000029440 14 6 0.000139902 -0.000084287 0.000096421 15 1 0.000013809 -0.000006861 0.000009302 16 1 -0.000014166 -0.000011270 -0.000009301 17 6 0.000226241 -0.000082240 0.000126875 18 1 0.000014542 -0.000005933 0.000006516 19 1 0.000010234 -0.000005820 0.000004506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748699 RMS 0.000495238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003514785 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 7.62735 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.759741 0.194867 -0.625775 2 8 0 -1.961166 1.588580 -0.582486 3 8 0 -1.224343 -0.742693 -1.531009 4 6 0 0.974339 0.744740 0.812304 5 6 0 1.643241 -0.066904 -0.239180 6 1 0 -0.426683 0.645759 2.488804 7 6 0 0.072876 0.033849 1.736695 8 6 0 1.394546 -1.519955 -0.226835 9 6 0 0.579478 -2.102325 0.674113 10 6 0 -0.103149 -1.301461 1.682813 11 1 0 1.896884 -2.103065 -0.999828 12 1 0 0.394433 -3.174906 0.675096 13 1 0 -0.753452 -1.826224 2.381325 14 6 0 2.434886 0.474038 -1.180124 15 1 0 2.918912 -0.105618 -1.952636 16 1 0 2.649381 1.530576 -1.249441 17 6 0 1.167564 2.067804 0.943756 18 1 0 0.679321 2.668439 1.697572 19 1 0 1.818524 2.645211 0.302945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408858 0.000000 3 O 1.408943 2.622487 0.000000 4 C 3.137773 3.357782 3.540872 0.000000 5 C 3.434860 3.981235 3.216916 1.487217 0.000000 6 H 3.417740 3.560390 4.327003 2.187078 3.497766 7 C 2.994273 3.454434 3.600512 1.473941 2.525922 8 C 3.612381 4.588059 3.027142 2.526901 1.474232 9 C 3.526861 4.653676 3.156728 2.877637 2.471565 10 C 3.211367 4.115356 3.449341 2.470973 2.875425 11 H 4.334895 5.356022 3.445986 3.499272 2.188350 12 H 4.205722 5.460875 3.661010 3.964687 3.472045 13 H 3.760329 4.680133 4.086825 3.472311 3.963129 14 C 4.240299 4.574347 3.872145 2.485206 1.343390 15 H 4.872437 5.344416 4.213097 3.485594 2.136532 16 H 4.649026 4.658900 4.500308 2.770216 2.141235 17 C 3.813192 3.513976 4.443487 1.343545 2.486480 18 H 4.179177 3.651977 5.067888 2.138072 3.487442 19 H 4.435165 4.023247 4.909208 2.141001 2.771316 6 7 8 9 10 6 H 0.000000 7 C 1.090715 0.000000 8 C 3.921975 2.831355 0.000000 9 C 3.443462 2.439051 1.347292 0.000000 10 C 2.132126 1.347940 2.436716 1.457683 0.000000 11 H 5.012539 3.921985 1.090815 2.130172 3.440823 12 H 4.308276 3.395070 2.133674 1.088426 2.184691 13 H 2.495803 2.135003 3.392667 2.183462 1.089123 14 C 4.656082 3.778980 2.442760 3.676735 4.217870 15 H 5.611057 4.661603 2.702301 4.044700 4.876411 16 H 4.921336 4.218481 3.453416 4.602448 4.918839 17 C 2.636477 2.442144 3.780717 4.220015 3.675985 18 H 2.437320 2.703770 4.664497 4.880331 4.046305 19 H 3.717088 3.452845 4.220075 4.920579 4.601422 11 12 13 14 15 11 H 0.000000 12 H 2.492302 0.000000 13 H 4.305010 2.459227 0.000000 14 C 2.638829 4.573847 5.304774 0.000000 15 H 2.437659 4.764294 5.935483 1.080304 0.000000 16 H 3.719128 5.561492 6.002487 1.080318 1.801184 17 C 4.658924 5.306214 4.573878 2.942288 4.022446 18 H 5.614773 5.938964 4.766797 4.022256 5.102468 19 H 4.924377 6.003357 5.561336 2.700628 3.723649 16 17 18 19 16 H 0.000000 17 C 2.700835 0.000000 18 H 3.723004 1.080455 0.000000 19 H 2.083900 1.080642 1.800919 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2202165 0.8974432 0.8010522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4017361033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000517 -0.000157 0.000357 Rot= 1.000000 0.000050 -0.000010 -0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104496553316E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 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=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001653341 0.000446038 -0.001426820 2 8 -0.000465255 0.000204430 0.000000151 3 8 -0.001577392 0.000322177 -0.001164140 4 6 0.000371243 -0.000100144 0.000253024 5 6 0.000409165 -0.000110377 0.000270571 6 1 0.000034906 -0.000009057 0.000024686 7 6 0.000459447 -0.000113187 0.000327488 8 6 0.000676436 -0.000147061 0.000484615 9 6 0.000646459 -0.000143946 0.000479219 10 6 0.000514069 -0.000129036 0.000365138 11 1 0.000071621 -0.000011703 0.000058747 12 1 0.000066598 -0.000011381 0.000050354 13 1 0.000042314 -0.000010603 0.000030024 14 6 0.000145690 -0.000080606 0.000099555 15 1 0.000014055 -0.000006672 0.000009509 16 1 -0.000009336 -0.000010370 -0.000006182 17 6 0.000226011 -0.000077197 0.000130403 18 1 0.000015827 -0.000005714 0.000008030 19 1 0.000011483 -0.000005593 0.000005627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653341 RMS 0.000456905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003357535 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 7.93247 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.770167 0.197568 -0.634578 2 8 0 -1.967036 1.591411 -0.582572 3 8 0 -1.243585 -0.738939 -1.545580 4 6 0 0.980426 0.743017 0.816481 5 6 0 1.649771 -0.068731 -0.234605 6 1 0 -0.419852 0.643971 2.493559 7 6 0 0.080529 0.031907 1.742153 8 6 0 1.405405 -1.522408 -0.218895 9 6 0 0.590227 -2.104641 0.681943 10 6 0 -0.094516 -1.303465 1.689040 11 1 0 1.910906 -2.106079 -0.989384 12 1 0 0.407588 -3.177655 0.684994 13 1 0 -0.744775 -1.828305 2.387493 14 6 0 2.437522 0.472716 -1.178528 15 1 0 2.921820 -0.107033 -1.950790 16 1 0 2.648311 1.529804 -1.250703 17 6 0 1.171436 2.066580 0.946021 18 1 0 0.682652 2.667367 1.699362 19 1 0 1.821050 2.644260 0.304103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408638 0.000000 3 O 1.408637 2.623223 0.000000 4 C 3.157348 3.371151 3.566756 0.000000 5 C 3.453530 3.994803 3.246435 1.487192 0.000000 6 H 3.436258 3.571275 4.348059 2.187048 3.497737 7 C 3.016848 3.468274 3.627212 1.473894 2.525910 8 C 3.635294 4.604508 3.064484 2.526809 1.474157 9 C 3.550331 4.668982 3.192157 2.877414 2.471360 10 C 3.234209 4.128785 3.478766 2.470820 2.875329 11 H 4.356945 5.373580 3.482705 3.499184 2.188302 12 H 4.228004 5.476273 3.694478 3.964481 3.471900 13 H 3.780014 4.691447 4.111520 3.472190 3.962998 14 C 4.251615 4.583315 3.892734 2.485206 1.343394 15 H 4.882615 5.353284 4.232505 3.485596 2.136554 16 H 4.655900 4.663863 4.514531 2.770220 2.141226 17 C 3.826817 3.523122 4.462212 1.343535 2.486411 18 H 4.190883 3.658654 5.083596 2.138053 3.487375 19 H 4.445701 4.030419 4.925377 2.141005 2.771256 6 7 8 9 10 6 H 0.000000 7 C 1.090694 0.000000 8 C 3.922011 2.831413 0.000000 9 C 3.443411 2.438990 1.347226 0.000000 10 C 2.132042 1.347843 2.436784 1.457738 0.000000 11 H 5.012594 3.922060 1.090805 2.130148 3.440910 12 H 4.308177 3.394973 2.133658 1.088452 2.184675 13 H 2.495792 2.134943 3.392655 2.183459 1.089096 14 C 4.655978 3.778903 2.442679 3.676495 4.217698 15 H 5.610972 4.661552 2.702270 4.044508 4.876278 16 H 4.921160 4.218339 3.453323 4.602175 4.918597 17 C 2.636453 2.442089 3.780557 4.219790 3.675856 18 H 2.437292 2.703707 4.664365 4.880138 4.046184 19 H 3.717056 3.452794 4.219883 4.920340 4.601301 11 12 13 14 15 11 H 0.000000 12 H 2.492345 0.000000 13 H 4.305009 2.459103 0.000000 14 C 2.638803 4.573681 5.304547 0.000000 15 H 2.437710 4.764183 5.935267 1.080297 0.000000 16 H 3.719098 5.561289 6.002199 1.080313 1.801155 17 C 4.658722 5.305998 4.573821 2.942293 4.022431 18 H 5.614601 5.938762 4.766775 4.022227 5.102428 19 H 4.924114 6.003136 5.561277 2.700710 3.723687 16 17 18 19 16 H 0.000000 17 C 2.700905 0.000000 18 H 3.723003 1.080452 0.000000 19 H 2.084177 1.080634 1.800897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2184924 0.8886559 0.7947633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9260446630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000532 -0.000157 0.000370 Rot= 1.000000 0.000047 -0.000011 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106882143124E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 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=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001562950 0.000402717 -0.001328194 2 8 -0.000433751 0.000178647 -0.000019556 3 8 -0.001427057 0.000303523 -0.001059516 4 6 0.000342002 -0.000090794 0.000233211 5 6 0.000367375 -0.000098945 0.000243734 6 1 0.000032567 -0.000008269 0.000023065 7 6 0.000428005 -0.000103182 0.000305844 8 6 0.000595144 -0.000128599 0.000426734 9 6 0.000595899 -0.000130961 0.000443486 10 6 0.000491659 -0.000119248 0.000352587 11 1 0.000061506 -0.000010309 0.000049584 12 1 0.000061504 -0.000010012 0.000046490 13 1 0.000041773 -0.000009997 0.000030190 14 6 0.000147341 -0.000076227 0.000100617 15 1 0.000013798 -0.000006374 0.000009394 16 1 -0.000005475 -0.000009435 -0.000003642 17 6 0.000222170 -0.000071822 0.000130777 18 1 0.000016616 -0.000005413 0.000009066 19 1 0.000011875 -0.000005299 0.000006128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562950 RMS 0.000421797 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003226708 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 8.23760 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.780880 0.200201 -0.643506 2 8 0 -1.972998 1.594150 -0.582923 3 8 0 -1.262505 -0.735090 -1.560008 4 6 0 0.986554 0.741325 0.820691 5 6 0 1.656170 -0.070508 -0.230123 6 1 0 -0.412820 0.642196 2.498482 7 6 0 0.088335 0.029982 1.747746 8 6 0 1.415790 -1.524745 -0.211299 9 6 0 0.600963 -2.106921 0.689806 10 6 0 -0.085546 -1.305490 1.695564 11 1 0 1.923916 -2.108873 -0.979697 12 1 0 0.420709 -3.180354 0.694906 13 1 0 -0.735491 -1.830437 2.394189 14 6 0 2.440370 0.471359 -1.176763 15 1 0 2.924876 -0.108480 -1.948815 16 1 0 2.647828 1.528922 -1.251517 17 6 0 1.175546 2.065339 0.948467 18 1 0 0.686415 2.666244 1.701482 19 1 0 1.823799 2.643278 0.305422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408430 0.000000 3 O 1.408353 2.623901 0.000000 4 C 3.177322 3.384729 3.592464 0.000000 5 C 3.472389 4.008294 3.275505 1.487168 0.000000 6 H 3.455291 3.582657 4.369236 2.187020 3.497707 7 C 3.039905 3.482489 3.653949 1.473851 2.525900 8 C 3.657997 4.620551 3.100941 2.526721 1.474090 9 C 3.574033 4.684340 3.227398 2.877207 2.471176 10 C 3.257685 4.142692 3.508467 2.470679 2.875244 11 H 4.378397 5.390339 3.518141 3.499097 2.188260 12 H 4.250469 5.491682 3.727889 3.964287 3.471770 13 H 3.800516 4.703448 4.136811 3.472074 3.962879 14 C 4.263430 4.592507 3.913269 2.485213 1.343397 15 H 4.893184 5.362255 4.251819 3.485603 2.136576 16 H 4.663543 4.669401 4.528976 2.770232 2.141216 17 C 3.841038 3.532776 4.480953 1.343524 2.486346 18 H 4.203318 3.666111 5.099479 2.138034 3.487310 19 H 4.456771 4.038006 4.941506 2.141006 2.771199 6 7 8 9 10 6 H 0.000000 7 C 1.090673 0.000000 8 C 3.922035 2.831461 0.000000 9 C 3.443357 2.438930 1.347168 0.000000 10 C 2.131963 1.347755 2.436844 1.457785 0.000000 11 H 5.012629 3.922118 1.090795 2.130129 3.440986 12 H 4.308079 3.394879 2.133644 1.088474 2.184657 13 H 2.495778 2.134886 3.392643 2.183455 1.089071 14 C 4.655889 3.778840 2.442604 3.676279 4.217547 15 H 5.610898 4.661513 2.702241 4.044337 4.876164 16 H 4.921011 4.218223 3.453238 4.601929 4.918385 17 C 2.636436 2.442039 3.780407 4.219574 3.675731 18 H 2.437273 2.703649 4.664237 4.879948 4.046064 19 H 3.717030 3.452746 4.219702 4.920109 4.601181 11 12 13 14 15 11 H 0.000000 12 H 2.492388 0.000000 13 H 4.305007 2.458991 0.000000 14 C 2.638780 4.573531 5.304343 0.000000 15 H 2.437762 4.764087 5.935074 1.080288 0.000000 16 H 3.719071 5.561106 6.001942 1.080308 1.801128 17 C 4.658532 5.305786 4.573756 2.942304 4.022423 18 H 5.614435 5.938561 4.766739 4.022210 5.102398 19 H 4.923871 6.002921 5.561209 2.700790 3.723725 16 17 18 19 16 H 0.000000 17 C 2.700979 0.000000 18 H 3.723016 1.080448 0.000000 19 H 2.084436 1.080626 1.800876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2168034 0.8798910 0.7884605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4526271392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000544 -0.000156 0.000381 Rot= 1.000000 0.000044 -0.000013 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109075182619E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 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=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=2.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001476895 0.000363697 -0.001238394 2 8 -0.000405066 0.000155244 -0.000036851 3 8 -0.001288597 0.000284666 -0.000965256 4 6 0.000317329 -0.000082409 0.000217255 5 6 0.000330790 -0.000088725 0.000220749 6 1 0.000031220 -0.000007616 0.000022325 7 6 0.000403740 -0.000094543 0.000290160 8 6 0.000522526 -0.000112678 0.000375766 9 6 0.000545606 -0.000118308 0.000407770 10 6 0.000468658 -0.000109750 0.000339782 11 1 0.000052603 -0.000009131 0.000041709 12 1 0.000056162 -0.000008796 0.000042453 13 1 0.000040937 -0.000009328 0.000030059 14 6 0.000145916 -0.000071492 0.000100223 15 1 0.000013175 -0.000006015 0.000009052 16 1 -0.000002392 -0.000008501 -0.000001565 17 6 0.000215643 -0.000066291 0.000128846 18 1 0.000017037 -0.000005065 0.000009745 19 1 0.000011606 -0.000004959 0.000006172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476895 RMS 0.000389726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003120672 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 8.54272 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.791870 0.202760 -0.652568 2 8 0 -1.979055 1.596790 -0.583550 3 8 0 -1.281062 -0.731162 -1.574297 4 6 0 0.992755 0.739661 0.824972 5 6 0 1.662449 -0.072237 -0.225713 6 1 0 -0.405407 0.640410 2.503732 7 6 0 0.096378 0.028067 1.753555 8 6 0 1.425690 -1.526966 -0.204043 9 6 0 0.611604 -2.109151 0.697651 10 6 0 -0.076259 -1.307525 1.702385 11 1 0 1.935917 -2.111463 -0.970755 12 1 0 0.433644 -3.182976 0.704724 13 1 0 -0.725633 -1.832604 2.401402 14 6 0 2.443395 0.469980 -1.174844 15 1 0 2.928009 -0.109941 -1.946755 16 1 0 2.647895 1.527949 -1.251900 17 6 0 1.179856 2.064094 0.951066 18 1 0 0.690574 2.665088 1.703905 19 1 0 1.826667 2.642295 0.306818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408233 0.000000 3 O 1.408091 2.624526 0.000000 4 C 3.197738 3.398568 3.618018 0.000000 5 C 3.491439 4.021722 3.304106 1.487147 0.000000 6 H 3.475060 3.594765 4.390706 2.186994 3.497680 7 C 3.063564 3.497195 3.680811 1.473812 2.525894 8 C 3.680465 4.636181 3.136464 2.526639 1.474029 9 C 3.597876 4.699679 3.262328 2.877015 2.471011 10 C 3.281780 4.157063 3.538416 2.470549 2.875170 11 H 4.399235 5.406299 3.552245 3.499014 2.188222 12 H 4.272980 5.506989 3.761056 3.964106 3.471653 13 H 3.821819 4.716116 4.162675 3.471964 3.962772 14 C 4.275705 4.601891 3.933686 2.485226 1.343401 15 H 4.904076 5.371269 4.270938 3.485613 2.136597 16 H 4.671921 4.675479 4.543592 2.770251 2.141205 17 C 3.855822 3.542900 4.499671 1.343514 2.486285 18 H 4.216462 3.674321 5.115513 2.138015 3.487250 19 H 4.468284 4.045907 4.957498 2.141007 2.771144 6 7 8 9 10 6 H 0.000000 7 C 1.090650 0.000000 8 C 3.922051 2.831499 0.000000 9 C 3.443301 2.438871 1.347118 0.000000 10 C 2.131888 1.347675 2.436898 1.457824 0.000000 11 H 5.012650 3.922162 1.090786 2.130115 3.441053 12 H 4.307982 3.394788 2.133631 1.088494 2.184638 13 H 2.495759 2.134832 3.392632 2.183449 1.089046 14 C 4.655818 3.778795 2.442534 3.676086 4.217419 15 H 5.610839 4.661488 2.702215 4.044187 4.876069 16 H 4.920890 4.218133 3.453158 4.601709 4.918204 17 C 2.636420 2.441991 3.780268 4.219372 3.675611 18 H 2.437257 2.703593 4.664116 4.879769 4.045947 19 H 3.717005 3.452699 4.219538 4.919895 4.601066 11 12 13 14 15 11 H 0.000000 12 H 2.492428 0.000000 13 H 4.305004 2.458890 0.000000 14 C 2.638756 4.573397 5.304165 0.000000 15 H 2.437808 4.764004 5.934908 1.080280 0.000000 16 H 3.719042 5.560944 6.001719 1.080304 1.801102 17 C 4.658358 5.305587 4.573688 2.942316 4.022416 18 H 5.614278 5.938369 4.766695 4.022198 5.102373 19 H 4.923651 6.002718 5.561136 2.700857 3.723755 16 17 18 19 16 H 0.000000 17 C 2.701046 0.000000 18 H 3.723033 1.080443 0.000000 19 H 2.084655 1.080618 1.800854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2151387 0.8711585 0.7821539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9815931203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000553 -0.000154 0.000391 Rot= 1.000000 0.000041 -0.000016 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111093379256E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 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=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.10D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001394576 0.000328489 -0.001156575 2 8 -0.000378904 0.000134017 -0.000051795 3 8 -0.001162285 0.000266026 -0.000881072 4 6 0.000296218 -0.000074828 0.000204299 5 6 0.000298505 -0.000079537 0.000200965 6 1 0.000030593 -0.000007043 0.000022211 7 6 0.000384933 -0.000086889 0.000278906 8 6 0.000457424 -0.000098853 0.000330726 9 6 0.000496694 -0.000106196 0.000373036 10 6 0.000445917 -0.000100764 0.000327231 11 1 0.000044721 -0.000008123 0.000034927 12 1 0.000050769 -0.000007750 0.000038405 13 1 0.000039954 -0.000008636 0.000029737 14 6 0.000142331 -0.000066642 0.000098859 15 1 0.000012310 -0.000005628 0.000008574 16 1 0.000000083 -0.000007587 0.000000145 17 6 0.000207271 -0.000060752 0.000125355 18 1 0.000017174 -0.000004690 0.000010146 19 1 0.000010867 -0.000004611 0.000005920 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394576 RMS 0.000360501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003043905 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 8.84784 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.803117 0.205240 -0.661770 2 8 0 -1.985211 1.599321 -0.584456 3 8 0 -1.299225 -0.727168 -1.588455 4 6 0 0.999056 0.738022 0.829356 5 6 0 1.668610 -0.073918 -0.221358 6 1 0 -0.397456 0.638596 2.509445 7 6 0 0.104733 0.026156 1.759652 8 6 0 1.435085 -1.529074 -0.197130 9 6 0 0.622078 -2.111317 0.705434 10 6 0 -0.066671 -1.309559 1.709504 11 1 0 1.946894 -2.113855 -0.962559 12 1 0 0.446261 -3.185498 0.714360 13 1 0 -0.715220 -1.834794 2.409133 14 6 0 2.446567 0.468588 -1.172781 15 1 0 2.931156 -0.111402 -1.944642 16 1 0 2.648481 1.526900 -1.251866 17 6 0 1.184331 2.062859 0.953797 18 1 0 0.695096 2.663916 1.706606 19 1 0 1.829558 2.641333 0.308221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408047 0.000000 3 O 1.407849 2.625098 0.000000 4 C 3.218616 3.412705 3.643446 0.000000 5 C 3.510666 4.035093 3.332227 1.487128 0.000000 6 H 3.495752 3.607795 4.412629 2.186969 3.497655 7 C 3.087919 3.512486 3.707886 1.473776 2.525891 8 C 3.702660 4.651377 3.171008 2.526564 1.473975 9 C 3.621775 4.714934 3.296848 2.876839 2.470864 10 C 3.306479 4.171886 3.568600 2.470430 2.875107 11 H 4.419418 5.421447 3.584960 3.498937 2.188187 12 H 4.295409 5.522089 3.793820 3.963940 3.471547 13 H 3.843917 4.729439 4.189106 3.471861 3.962678 14 C 4.288391 4.611436 3.953932 2.485243 1.343404 15 H 4.915218 5.380274 4.289775 3.485628 2.136618 16 H 4.680996 4.682070 4.558344 2.770274 2.141194 17 C 3.871131 3.553462 4.518335 1.343505 2.486228 18 H 4.230291 3.683256 5.131686 2.137996 3.487192 19 H 4.480152 4.054026 4.973276 2.141007 2.771091 6 7 8 9 10 6 H 0.000000 7 C 1.090628 0.000000 8 C 3.922060 2.831532 0.000000 9 C 3.443244 2.438813 1.347074 0.000000 10 C 2.131815 1.347601 2.436948 1.457857 0.000000 11 H 5.012662 3.922197 1.090778 2.130104 3.441113 12 H 4.307887 3.394701 2.133619 1.088512 2.184619 13 H 2.495736 2.134780 3.392622 2.183442 1.089021 14 C 4.655766 3.778769 2.442467 3.675916 4.217314 15 H 5.610798 4.661478 2.702188 4.044058 4.875996 16 H 4.920801 4.218071 3.453082 4.601516 4.918055 17 C 2.636403 2.441945 3.780145 4.219189 3.675501 18 H 2.437241 2.703539 4.664008 4.879603 4.045838 19 H 3.716980 3.452655 4.219394 4.919702 4.600960 11 12 13 14 15 11 H 0.000000 12 H 2.492464 0.000000 13 H 4.305000 2.458799 0.000000 14 C 2.638727 4.573278 5.304015 0.000000 15 H 2.437843 4.763934 5.934770 1.080271 0.000000 16 H 3.719008 5.560802 6.001532 1.080300 1.801077 17 C 4.658203 5.305406 4.573620 2.942324 4.022407 18 H 5.614137 5.938192 4.766648 4.022187 5.102350 19 H 4.923460 6.002535 5.561065 2.700904 3.723769 16 17 18 19 16 H 0.000000 17 C 2.701099 0.000000 18 H 3.723046 1.080436 0.000000 19 H 2.084817 1.080610 1.800833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2134884 0.8624691 0.7758543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5131075232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000560 -0.000152 0.000400 Rot= 1.000000 0.000038 -0.000019 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112953392354E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 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=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=2.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001315454 0.000296629 -0.001081977 2 8 -0.000355009 0.000114808 -0.000064462 3 8 -0.001048082 0.000247940 -0.000806411 4 6 0.000277828 -0.000067938 0.000193627 5 6 0.000269750 -0.000071238 0.000183801 6 1 0.000030461 -0.000006532 0.000022494 7 6 0.000370163 -0.000079966 0.000270819 8 6 0.000398861 -0.000086784 0.000290796 9 6 0.000449985 -0.000094762 0.000339996 10 6 0.000424013 -0.000092405 0.000315246 11 1 0.000037681 -0.000007240 0.000029064 12 1 0.000045498 -0.000006870 0.000034490 13 1 0.000038931 -0.000007949 0.000029296 14 6 0.000137342 -0.000061834 0.000096912 15 1 0.000011302 -0.000005226 0.000008032 16 1 0.000002087 -0.000006713 0.000001565 17 6 0.000197728 -0.000055328 0.000120877 18 1 0.000017114 -0.000004306 0.000010341 19 1 0.000009801 -0.000004284 0.000005493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315454 RMS 0.000333917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.003002920 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 9.15296 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.814592 0.207635 -0.671112 2 8 0 -1.991465 1.601734 -0.585645 3 8 0 -1.316976 -0.723122 -1.602498 4 6 0 1.005474 0.736411 0.833867 5 6 0 1.674649 -0.075550 -0.217049 6 1 0 -0.388837 0.636743 2.515738 7 6 0 0.113460 0.024246 1.766096 8 6 0 1.443947 -1.531068 -0.190568 9 6 0 0.632322 -2.113407 0.713120 10 6 0 -0.056792 -1.311584 1.716929 11 1 0 1.956816 -2.116055 -0.955117 12 1 0 0.458445 -3.187905 0.723739 13 1 0 -0.704261 -1.836996 2.417388 14 6 0 2.449859 0.467193 -1.170581 15 1 0 2.934267 -0.112852 -1.942503 16 1 0 2.649564 1.525788 -1.251418 17 6 0 1.188938 2.061647 0.956639 18 1 0 0.699952 2.662743 1.709568 19 1 0 1.832391 2.640413 0.309568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407871 0.000000 3 O 1.407625 2.625621 0.000000 4 C 3.239959 3.427163 3.668772 0.000000 5 C 3.530038 4.048399 3.359857 1.487110 0.000000 6 H 3.517517 3.621905 4.435149 2.186945 3.497636 7 C 3.113037 3.528437 3.735255 1.473744 2.525893 8 C 3.724525 4.666111 3.204531 2.526497 1.473926 9 C 3.645644 4.730045 3.330876 2.876679 2.470733 10 C 3.331761 4.187151 3.599021 2.470322 2.875055 11 H 4.438886 5.435751 3.616224 3.498868 2.188156 12 H 4.317638 5.536894 3.826049 3.963789 3.471453 13 H 3.866805 4.743413 4.216114 3.471766 3.962596 14 C 4.301439 4.621114 3.973972 2.485264 1.343408 15 H 4.926540 5.389221 4.308259 3.485644 2.136638 16 H 4.690732 4.689155 4.573215 2.770300 2.141182 17 C 3.886918 3.564425 4.536930 1.343497 2.486175 18 H 4.244776 3.692894 5.147996 2.137979 3.487139 19 H 4.492285 4.062282 4.988775 2.141006 2.771040 6 7 8 9 10 6 H 0.000000 7 C 1.090605 0.000000 8 C 3.922065 2.831560 0.000000 9 C 3.443185 2.438757 1.347036 0.000000 10 C 2.131743 1.347533 2.436993 1.457886 0.000000 11 H 5.012666 3.922225 1.090770 2.130095 3.441166 12 H 4.307793 3.394618 2.133607 1.088527 2.184599 13 H 2.495706 2.134729 3.392614 2.183435 1.088998 14 C 4.655737 3.778761 2.442403 3.675768 4.217234 15 H 5.610777 4.661486 2.702160 4.043946 4.875944 16 H 4.920746 4.218038 3.453011 4.601349 4.917939 17 C 2.636383 2.441900 3.780042 4.219028 3.675401 18 H 2.437221 2.703486 4.663915 4.879456 4.045738 19 H 3.716952 3.452612 4.219275 4.919535 4.600865 11 12 13 14 15 11 H 0.000000 12 H 2.492496 0.000000 13 H 4.304997 2.458717 0.000000 14 C 2.638691 4.573174 5.303894 0.000000 15 H 2.437861 4.763873 5.934662 1.080262 0.000000 16 H 3.718967 5.560679 6.001383 1.080296 1.801054 17 C 4.658073 5.305248 4.573555 2.942324 4.022392 18 H 5.614015 5.938036 4.766600 4.022173 5.102324 19 H 4.923302 6.002379 5.560998 2.700924 3.723764 16 17 18 19 16 H 0.000000 17 C 2.701127 0.000000 18 H 3.723049 1.080429 0.000000 19 H 2.084907 1.080603 1.800810 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2118437 0.8538346 0.7695733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0474059417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000564 -0.000149 0.000409 Rot= 1.000000 0.000035 -0.000023 -0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114670748894E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 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=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.13D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001239004 0.000267702 -0.001013813 2 8 -0.000333185 0.000097456 -0.000074983 3 8 -0.000945687 0.000230688 -0.000740549 4 6 0.000261488 -0.000061634 0.000184664 5 6 0.000243888 -0.000063729 0.000168780 6 1 0.000030656 -0.000006082 0.000022975 7 6 0.000358239 -0.000073613 0.000264838 8 6 0.000346032 -0.000076196 0.000255319 9 6 0.000406023 -0.000084074 0.000309116 10 6 0.000403335 -0.000084729 0.000303992 11 1 0.000031354 -0.000006440 0.000024000 12 1 0.000040459 -0.000006125 0.000030794 13 1 0.000037941 -0.000007283 0.000028775 14 6 0.000131539 -0.000057170 0.000094647 15 1 0.000010222 -0.000004824 0.000007472 16 1 0.000003734 -0.000005893 0.000002762 17 6 0.000187529 -0.000050120 0.000115829 18 1 0.000016927 -0.000003929 0.000010387 19 1 0.000008511 -0.000004005 0.000004993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239004 RMS 0.000309748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003007391 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 9.45808 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.826254 0.209938 -0.680594 2 8 0 -1.997816 1.604020 -0.587112 3 8 0 -1.334305 -0.719038 -1.616445 4 6 0 1.012017 0.734828 0.838521 5 6 0 1.680558 -0.077131 -0.212777 6 1 0 -0.379447 0.634844 2.522700 7 6 0 0.122603 0.022336 1.772935 8 6 0 1.452245 -1.532945 -0.184365 9 6 0 0.642281 -2.115412 0.720679 10 6 0 -0.046628 -1.313593 1.724668 11 1 0 1.965646 -2.118066 -0.948444 12 1 0 0.470106 -3.190182 0.732804 13 1 0 -0.692757 -1.839200 2.426182 14 6 0 2.453249 0.465802 -1.168250 15 1 0 2.937297 -0.114280 -1.940357 16 1 0 2.651132 1.524621 -1.250557 17 6 0 1.193647 2.060467 0.959578 18 1 0 0.705116 2.661581 1.712776 19 1 0 1.835092 2.639552 0.310811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407706 0.000000 3 O 1.407419 2.626095 0.000000 4 C 3.261748 3.441950 3.694024 0.000000 5 C 3.549506 4.061629 3.386994 1.487095 0.000000 6 H 3.540464 3.637218 4.458393 2.186922 3.497622 7 C 3.138955 3.545098 3.762992 1.473713 2.525899 8 C 3.745990 4.680350 3.236998 2.526438 1.473882 9 C 3.669398 4.744956 3.364358 2.876536 2.470617 10 C 3.357603 4.202847 3.629689 2.470226 2.875013 11 H 4.457561 5.449176 3.645981 3.498808 2.188127 12 H 4.339560 5.551323 3.857644 3.963654 3.471369 13 H 3.890480 4.758033 4.243722 3.471677 3.962526 14 C 4.314791 4.630901 3.993782 2.485287 1.343412 15 H 4.937969 5.398071 4.326342 3.485663 2.136657 16 H 4.701089 4.696720 4.588201 2.770328 2.141171 17 C 3.903130 3.575756 4.555446 1.343489 2.486126 18 H 4.259883 3.703210 5.164449 2.137963 3.487088 19 H 4.504593 4.070599 5.003951 2.141005 2.770991 6 7 8 9 10 6 H 0.000000 7 C 1.090582 0.000000 8 C 3.922066 2.831584 0.000000 9 C 3.443126 2.438703 1.347002 0.000000 10 C 2.131673 1.347470 2.437035 1.457910 0.000000 11 H 5.012666 3.922248 1.090763 2.130088 3.441213 12 H 4.307701 3.394540 2.133595 1.088541 2.184581 13 H 2.495670 2.134680 3.392606 2.183428 1.088976 14 C 4.655733 3.778775 2.442341 3.675639 4.217179 15 H 5.610780 4.661512 2.702128 4.043852 4.875916 16 H 4.920730 4.218035 3.452943 4.601206 4.917858 17 C 2.636357 2.441856 3.779959 4.218891 3.675313 18 H 2.437195 2.703433 4.663839 4.879330 4.045648 19 H 3.716920 3.452571 4.219183 4.919398 4.600785 11 12 13 14 15 11 H 0.000000 12 H 2.492523 0.000000 13 H 4.304994 2.458644 0.000000 14 C 2.638645 4.573083 5.303803 0.000000 15 H 2.437858 4.763821 5.934585 1.080253 0.000000 16 H 3.718916 5.560573 6.001275 1.080292 1.801031 17 C 4.657968 5.305116 4.573494 2.942312 4.022370 18 H 5.613916 5.937904 4.766552 4.022154 5.102295 19 H 4.923180 6.002255 5.560938 2.700913 3.723735 16 17 18 19 16 H 0.000000 17 C 2.701127 0.000000 18 H 3.723036 1.080420 0.000000 19 H 2.084913 1.080597 1.800788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2101971 0.8452681 0.7633229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5847904151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000567 -0.000144 0.000417 Rot= 1.000000 0.000032 -0.000026 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116259714065E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001164761 0.000241325 -0.000951279 2 8 -0.000313257 0.000081845 -0.000083515 3 8 -0.000854550 0.000214457 -0.000682640 4 6 0.000246654 -0.000055857 0.000176927 5 6 0.000220452 -0.000056936 0.000155532 6 1 0.000031053 -0.000005701 0.000023489 7 6 0.000348219 -0.000067715 0.000260121 8 6 0.000298291 -0.000066871 0.000223758 9 6 0.000365119 -0.000074135 0.000280663 10 6 0.000384051 -0.000077759 0.000293469 11 1 0.000025624 -0.000005684 0.000019642 12 1 0.000035726 -0.000005481 0.000027379 13 1 0.000037033 -0.000006647 0.000028187 14 6 0.000125329 -0.000052710 0.000092225 15 1 0.000009134 -0.000004422 0.000006940 16 1 0.000005089 -0.000005143 0.000003768 17 6 0.000177058 -0.000045203 0.000110518 18 1 0.000016652 -0.000003569 0.000010313 19 1 0.000007085 -0.000003794 0.000004502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164761 RMS 0.000287751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003063675 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.76319 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.838057 0.212145 -0.690204 2 8 0 -2.004262 1.606169 -0.588852 3 8 0 -1.351216 -0.714928 -1.630321 4 6 0 1.018684 0.733278 0.843329 5 6 0 1.686323 -0.078658 -0.208540 6 1 0 -0.369213 0.632895 2.530398 7 6 0 0.132192 0.020428 1.780200 8 6 0 1.459947 -1.534704 -0.178530 9 6 0 0.651911 -2.117325 0.728092 10 6 0 -0.036186 -1.315579 1.732726 11 1 0 1.973342 -2.119889 -0.942555 12 1 0 0.481168 -3.192320 0.741514 13 1 0 -0.680706 -1.841399 2.435526 14 6 0 2.456717 0.464421 -1.165790 15 1 0 2.940212 -0.115681 -1.938215 16 1 0 2.653174 1.523410 -1.249282 17 6 0 1.198429 2.059329 0.962598 18 1 0 0.710566 2.660439 1.716219 19 1 0 1.837602 2.638763 0.311913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407550 0.000000 3 O 1.407230 2.626522 0.000000 4 C 3.283941 3.457063 3.719230 0.000000 5 C 3.569008 4.074764 3.413641 1.487081 0.000000 6 H 3.564661 3.653815 4.482470 2.186901 3.497616 7 C 3.165681 3.562502 3.791161 1.473686 2.525911 8 C 3.766978 4.694059 3.268389 2.526390 1.473843 9 C 3.692957 4.759622 3.397255 2.876410 2.470516 10 C 3.383973 4.218964 3.660624 2.470140 2.874982 11 H 4.475358 5.461680 3.674184 3.498759 2.188100 12 H 4.361078 5.565315 3.888534 3.963535 3.471295 13 H 3.914932 4.773299 4.271958 3.471596 3.962469 14 C 4.328383 4.640774 4.013354 2.485313 1.343417 15 H 4.949430 5.406790 4.343991 3.485683 2.136676 16 H 4.712020 4.704756 4.603313 2.770358 2.141160 17 C 3.919706 3.587421 4.573885 1.343483 2.486081 18 H 4.275569 3.714179 5.181059 2.137949 3.487041 19 H 4.516988 4.078915 5.018773 2.141005 2.770945 6 7 8 9 10 6 H 0.000000 7 C 1.090559 0.000000 8 C 3.922065 2.831605 0.000000 9 C 3.443066 2.438652 1.346972 0.000000 10 C 2.131604 1.347412 2.437073 1.457931 0.000000 11 H 5.012662 3.922268 1.090757 2.130082 3.441256 12 H 4.307612 3.394467 2.133584 1.088553 2.184563 13 H 2.495628 2.134633 3.392601 2.183422 1.088954 14 C 4.655756 3.778809 2.442280 3.675531 4.217150 15 H 5.610808 4.661557 2.702093 4.043773 4.875911 16 H 4.920754 4.218064 3.452877 4.601088 4.917813 17 C 2.636326 2.441813 3.779899 4.218781 3.675238 18 H 2.437159 2.703380 4.663782 4.879227 4.045569 19 H 3.716882 3.452530 4.219121 4.919293 4.600718 11 12 13 14 15 11 H 0.000000 12 H 2.492545 0.000000 13 H 4.304992 2.458579 0.000000 14 C 2.638588 4.573003 5.303744 0.000000 15 H 2.437833 4.763776 5.934540 1.080244 0.000000 16 H 3.718855 5.560484 6.001208 1.080288 1.801010 17 C 4.657893 5.305013 4.573439 2.942287 4.022337 18 H 5.613842 5.937799 4.766507 4.022128 5.102260 19 H 4.923098 6.002167 5.560887 2.700866 3.723680 16 17 18 19 16 H 0.000000 17 C 2.701094 0.000000 18 H 3.723004 1.080411 0.000000 19 H 2.084827 1.080591 1.800765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2085433 0.8367829 0.7571151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1256157739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000568 -0.000140 0.000424 Rot= 1.000000 0.000030 -0.000030 -0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117733165579E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 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=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001092280 0.000217156 -0.000893566 2 8 -0.000295084 0.000067853 -0.000090242 3 8 -0.000773947 0.000199389 -0.000631757 4 6 0.000232932 -0.000050543 0.000170056 5 6 0.000199089 -0.000050813 0.000143740 6 1 0.000031561 -0.000005397 0.000023908 7 6 0.000339357 -0.000062225 0.000256005 8 6 0.000255125 -0.000058641 0.000195684 9 6 0.000327401 -0.000064924 0.000254728 10 6 0.000366151 -0.000071461 0.000283553 11 1 0.000020410 -0.000004934 0.000015935 12 1 0.000031340 -0.000004899 0.000024277 13 1 0.000036228 -0.000006043 0.000027526 14 6 0.000118982 -0.000048489 0.000089737 15 1 0.000008070 -0.000004021 0.000006455 16 1 0.000006212 -0.000004482 0.000004624 17 6 0.000166546 -0.000040625 0.000105122 18 1 0.000016329 -0.000003235 0.000010146 19 1 0.000005579 -0.000003668 0.000004071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092280 RMS 0.000267670 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003179427 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 10.06830 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.849943 0.214251 -0.699932 2 8 0 -2.010803 1.608171 -0.590856 3 8 0 -1.367725 -0.710803 -1.644153 4 6 0 1.025470 0.731763 0.848294 5 6 0 1.691931 -0.080129 -0.204338 6 1 0 -0.358086 0.630896 2.538871 7 6 0 0.142245 0.018525 1.787910 8 6 0 1.467026 -1.536340 -0.173070 9 6 0 0.661176 -2.119138 0.735344 10 6 0 -0.025470 -1.317535 1.741108 11 1 0 1.979870 -2.121525 -0.937459 12 1 0 0.491577 -3.194312 0.749840 13 1 0 -0.668103 -1.843588 2.445430 14 6 0 2.460247 0.463055 -1.163204 15 1 0 2.942989 -0.117047 -1.936088 16 1 0 2.655682 1.522159 -1.247593 17 6 0 1.203258 2.058241 0.965689 18 1 0 0.716276 2.659327 1.719884 19 1 0 1.839872 2.638056 0.312848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407405 0.000000 3 O 1.407058 2.626904 0.000000 4 C 3.306483 3.472492 3.744419 0.000000 5 C 3.588474 4.087785 3.439812 1.487069 0.000000 6 H 3.590137 3.671748 4.507463 2.186882 3.497617 7 C 3.193193 3.580659 3.819815 1.473660 2.525928 8 C 3.787405 4.707206 3.298698 2.526351 1.473808 9 C 3.716240 4.774004 3.429556 2.876300 2.470428 10 C 3.410828 4.235489 3.691852 2.470064 2.874961 11 H 4.492186 5.473229 3.700803 3.498721 2.188075 12 H 4.382106 5.578818 3.918676 3.963433 3.471230 13 H 3.940146 4.789209 4.300856 3.471522 3.962425 14 C 4.342150 4.650715 4.032694 2.485339 1.343422 15 H 4.960850 5.415356 4.361195 3.485705 2.136695 16 H 4.723475 4.713256 4.618569 2.770390 2.141150 17 C 3.936576 3.599387 4.592258 1.343478 2.486039 18 H 4.291782 3.725777 5.197844 2.137936 3.486998 19 H 4.529381 4.087180 5.033229 2.141006 2.770902 6 7 8 9 10 6 H 0.000000 7 C 1.090537 0.000000 8 C 3.922062 2.831624 0.000000 9 C 3.443006 2.438604 1.346946 0.000000 10 C 2.131536 1.347359 2.437109 1.457948 0.000000 11 H 5.012657 3.922285 1.090752 2.130077 3.441295 12 H 4.307525 3.394398 2.133573 1.088565 2.184546 13 H 2.495579 2.134587 3.392597 2.183416 1.088934 14 C 4.655806 3.778864 2.442219 3.675440 4.217146 15 H 5.610862 4.661621 2.702053 4.043709 4.875930 16 H 4.920819 4.218123 3.452813 4.600992 4.917802 17 C 2.636287 2.441769 3.779862 4.218697 3.675175 18 H 2.437114 2.703327 4.663746 4.879147 4.045500 19 H 3.716839 3.452491 4.219090 4.919220 4.600667 11 12 13 14 15 11 H 0.000000 12 H 2.492561 0.000000 13 H 4.304990 2.458523 0.000000 14 C 2.638519 4.572935 5.303717 0.000000 15 H 2.437784 4.763736 5.934528 1.080235 0.000000 16 H 3.718782 5.560412 6.001184 1.080285 1.800990 17 C 4.657847 5.304940 4.573390 2.942248 4.022294 18 H 5.613795 5.937723 4.766463 4.022094 5.102218 19 H 4.923056 6.002114 5.560843 2.700782 3.723597 16 17 18 19 16 H 0.000000 17 C 2.701025 0.000000 18 H 3.722951 1.080401 0.000000 19 H 2.084646 1.080586 1.800742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2068790 0.8283924 0.7509615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6702635751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000567 -0.000135 0.000432 Rot= 1.000000 0.000027 -0.000035 -0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119102505988E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 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=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.92D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001021205 0.000194885 -0.000839843 2 8 -0.000278530 0.000055404 -0.000095359 3 8 -0.000702994 0.000185542 -0.000586988 4 6 0.000220018 -0.000045671 0.000163780 5 6 0.000179516 -0.000045305 0.000133152 6 1 0.000032118 -0.000005186 0.000024139 7 6 0.000331087 -0.000057079 0.000251968 8 6 0.000216143 -0.000051367 0.000170762 9 6 0.000292826 -0.000056382 0.000231263 10 6 0.000349525 -0.000065812 0.000274046 11 1 0.000015647 -0.000004163 0.000012833 12 1 0.000027313 -0.000004348 0.000021498 13 1 0.000035526 -0.000005472 0.000026773 14 6 0.000112673 -0.000044524 0.000087227 15 1 0.000007049 -0.000003620 0.000006027 16 1 0.000007134 -0.000003930 0.000005341 17 6 0.000156150 -0.000036408 0.000099750 18 1 0.000015968 -0.000002932 0.000009896 19 1 0.000004035 -0.000003630 0.000003735 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021205 RMS 0.000249250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003361142 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 10.37342 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.861853 0.216251 -0.709759 2 8 0 -2.017439 1.610020 -0.593114 3 8 0 -1.383857 -0.706670 -1.657973 4 6 0 1.032364 0.730288 0.853417 5 6 0 1.697365 -0.081540 -0.200172 6 1 0 -0.346040 0.628850 2.548141 7 6 0 0.152765 0.016628 1.796074 8 6 0 1.473458 -1.537854 -0.167990 9 6 0 0.670052 -2.120847 0.742426 10 6 0 -0.014489 -1.319459 1.749816 11 1 0 1.985201 -2.122975 -0.933159 12 1 0 0.501297 -3.196153 0.757770 13 1 0 -0.654947 -1.845763 2.455898 14 6 0 2.463824 0.461709 -1.160494 15 1 0 2.945607 -0.118376 -1.933977 16 1 0 2.658647 1.520874 -1.245490 17 6 0 1.208108 2.057207 0.968840 18 1 0 0.722225 2.658250 1.723762 19 1 0 1.841862 2.637437 0.313596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407269 0.000000 3 O 1.406903 2.627243 0.000000 4 C 3.329301 3.488220 3.769623 0.000000 5 C 3.607824 4.100677 3.465531 1.487058 0.000000 6 H 3.616882 3.691036 4.533439 2.186864 3.497625 7 C 3.221449 3.599570 3.849001 1.473637 2.525950 8 C 3.807190 4.719767 3.327937 2.526322 1.473777 9 C 3.739173 4.788073 3.461265 2.876206 2.470352 10 C 3.438120 4.252408 3.723400 2.469999 2.874951 11 H 4.507961 5.483795 3.725832 3.498694 2.188053 12 H 4.402569 5.591799 3.948055 3.963347 3.471173 13 H 3.966095 4.805756 4.330448 3.471455 3.962394 14 C 4.356018 4.660714 4.051820 2.485367 1.343428 15 H 4.972159 5.423753 4.377960 3.485728 2.136714 16 H 4.735395 4.722216 4.633998 2.770422 2.141141 17 C 3.953666 3.611624 4.610580 1.343474 2.486001 18 H 4.308461 3.737975 5.214825 2.137926 3.486957 19 H 4.541685 4.095352 5.047317 2.141007 2.770862 6 7 8 9 10 6 H 0.000000 7 C 1.090516 0.000000 8 C 3.922058 2.831641 0.000000 9 C 3.442947 2.438558 1.346922 0.000000 10 C 2.131468 1.347310 2.437142 1.457963 0.000000 11 H 5.012651 3.922300 1.090749 2.130072 3.441330 12 H 4.307442 3.394335 2.133561 1.088575 2.184530 13 H 2.495524 2.134542 3.392595 2.183410 1.088914 14 C 4.655883 3.778940 2.442159 3.675367 4.217167 15 H 5.610942 4.661703 2.702009 4.043659 4.875972 16 H 4.920923 4.218212 3.452752 4.600919 4.917825 17 C 2.636241 2.441726 3.779848 4.218638 3.675124 18 H 2.437059 2.703272 4.663728 4.879090 4.045441 19 H 3.716790 3.452452 4.219088 4.919178 4.600630 11 12 13 14 15 11 H 0.000000 12 H 2.492573 0.000000 13 H 4.304990 2.458474 0.000000 14 C 2.638438 4.572877 5.303721 0.000000 15 H 2.437711 4.763703 5.934548 1.080227 0.000000 16 H 3.718698 5.560355 6.001202 1.080283 1.800972 17 C 4.657831 5.304896 4.573345 2.942193 4.022240 18 H 5.613774 5.937675 4.766420 4.022051 5.102170 19 H 4.923055 6.002098 5.560809 2.700662 3.723486 16 17 18 19 16 H 0.000000 17 C 2.700921 0.000000 18 H 3.722878 1.080390 0.000000 19 H 2.084372 1.080581 1.800719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2052036 0.8201093 0.7448728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2191142423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000565 -0.000130 0.000439 Rot= 1.000000 0.000024 -0.000039 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120377635138E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000951217 0.000174252 -0.000789357 2 8 -0.000263480 0.000044412 -0.000099056 3 8 -0.000640760 0.000172928 -0.000547421 4 6 0.000207685 -0.000041200 0.000157879 5 6 0.000161555 -0.000040383 0.000123574 6 1 0.000032669 -0.000005073 0.000024116 7 6 0.000322988 -0.000052254 0.000247637 8 6 0.000181013 -0.000044931 0.000148698 9 6 0.000261264 -0.000048455 0.000210127 10 6 0.000333976 -0.000060761 0.000264728 11 1 0.000011292 -0.000003348 0.000010304 12 1 0.000023647 -0.000003801 0.000019040 13 1 0.000034912 -0.000004931 0.000025906 14 6 0.000106476 -0.000040824 0.000084693 15 1 0.000006090 -0.000003219 0.000005662 16 1 0.000007878 -0.000003500 0.000005938 17 6 0.000145945 -0.000032565 0.000094451 18 1 0.000015580 -0.000002662 0.000009566 19 1 0.000002486 -0.000003685 0.000003513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951217 RMS 0.000232247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003630729 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 10.67853 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.873720 0.218144 -0.719662 2 8 0 -2.024175 1.611709 -0.595614 3 8 0 -1.399652 -0.702536 -1.671812 4 6 0 1.039351 0.728854 0.858692 5 6 0 1.702615 -0.082890 -0.196043 6 1 0 -0.333069 0.626759 2.558205 7 6 0 0.163748 0.014742 1.804687 8 6 0 1.479228 -1.539243 -0.163287 9 6 0 0.678519 -2.122451 0.749335 10 6 0 -0.003251 -1.321346 1.758845 11 1 0 1.989321 -2.124240 -0.929648 12 1 0 0.510304 -3.197841 0.765299 13 1 0 -0.641243 -1.847920 2.466927 14 6 0 2.467436 0.460384 -1.157663 15 1 0 2.948056 -0.119666 -1.931885 16 1 0 2.662058 1.519558 -1.242980 17 6 0 1.212955 2.056231 0.972041 18 1 0 0.728384 2.657214 1.727838 19 1 0 1.843539 2.636910 0.314148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407142 0.000000 3 O 1.406763 2.627539 0.000000 4 C 3.352314 3.504230 3.794873 0.000000 5 C 3.626978 4.113428 3.490832 1.487049 0.000000 6 H 3.644857 3.711676 4.560446 2.186848 3.497641 7 C 3.250382 3.619220 3.878756 1.473616 2.525977 8 C 3.826254 4.731726 3.356139 2.526301 1.473749 9 C 3.761684 4.801812 3.492407 2.876126 2.470287 10 C 3.465787 4.269710 3.755299 2.469942 2.874950 11 H 4.522603 5.493364 3.749291 3.498679 2.188033 12 H 4.422401 5.604235 3.976681 3.963276 3.471124 13 H 3.992740 4.822934 4.360763 3.471395 3.962374 14 C 4.369916 4.670763 4.070762 2.485396 1.343434 15 H 4.983285 5.431976 4.394307 3.485751 2.136732 16 H 4.747717 4.731633 4.649632 2.770454 2.141132 17 C 3.970893 3.624107 4.628873 1.343471 2.485966 18 H 4.325537 3.750746 5.232024 2.137917 3.486921 19 H 4.553813 4.103403 5.061049 2.141010 2.770825 6 7 8 9 10 6 H 0.000000 7 C 1.090497 0.000000 8 C 3.922054 2.831656 0.000000 9 C 3.442889 2.438514 1.346902 0.000000 10 C 2.131401 1.347264 2.437173 1.457975 0.000000 11 H 5.012646 3.922314 1.090746 2.130068 3.441363 12 H 4.307362 3.394278 2.133550 1.088584 2.184515 13 H 2.495464 2.134498 3.392596 2.183406 1.088896 14 C 4.655985 3.779034 2.442099 3.675310 4.217212 15 H 5.611046 4.661802 2.701961 4.043623 4.876037 16 H 4.921065 4.218328 3.452692 4.600867 4.917881 17 C 2.636190 2.441682 3.779855 4.218602 3.675084 18 H 2.436994 2.703217 4.663729 4.879053 4.045392 19 H 3.716736 3.452415 4.219114 4.919165 4.600606 11 12 13 14 15 11 H 0.000000 12 H 2.492581 0.000000 13 H 4.304991 2.458432 0.000000 14 C 2.638345 4.572829 5.303755 0.000000 15 H 2.437615 4.763675 5.934600 1.080218 0.000000 16 H 3.718604 5.560313 6.001259 1.080280 1.800955 17 C 4.657843 5.304879 4.573306 2.942124 4.022175 18 H 5.613778 5.937653 4.766379 4.022001 5.102115 19 H 4.923092 6.002115 5.560783 2.700508 3.723350 16 17 18 19 16 H 0.000000 17 C 2.700784 0.000000 18 H 3.722784 1.080379 0.000000 19 H 2.084010 1.080577 1.800695 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2035184 0.8119450 0.7388582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7725201104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000562 -0.000124 0.000446 Rot= 1.000000 0.000022 -0.000043 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121566992896E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.83D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000882082 0.000155011 -0.000741459 2 8 -0.000249822 0.000034810 -0.000101512 3 8 -0.000586285 0.000161535 -0.000512180 4 6 0.000195787 -0.000037098 0.000152183 5 6 0.000145044 -0.000036003 0.000114840 6 1 0.000033176 -0.000005056 0.000023800 7 6 0.000314736 -0.000047726 0.000242752 8 6 0.000149457 -0.000039236 0.000129240 9 6 0.000232536 -0.000041082 0.000191153 10 6 0.000319281 -0.000056267 0.000255364 11 1 0.000007306 -0.000002474 0.000008312 12 1 0.000020322 -0.000003239 0.000016883 13 1 0.000034367 -0.000004415 0.000024905 14 6 0.000100436 -0.000037395 0.000082122 15 1 0.000005197 -0.000002819 0.000005359 16 1 0.000008455 -0.000003199 0.000006421 17 6 0.000135963 -0.000029094 0.000089233 18 1 0.000015173 -0.000002426 0.000009171 19 1 0.000000952 -0.000003827 0.000003414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882082 RMS 0.000216438 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004029781 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 10.98364 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.885475 0.219927 -0.729617 2 8 0 -2.031020 1.613235 -0.598344 3 8 0 -1.415154 -0.698402 -1.685703 4 6 0 1.046416 0.727465 0.864111 5 6 0 1.707667 -0.084178 -0.191953 6 1 0 -0.319183 0.624628 2.569048 7 6 0 0.175182 0.012868 1.813736 8 6 0 1.484328 -1.540507 -0.158955 9 6 0 0.686569 -2.123948 0.756072 10 6 0 0.008234 -1.323194 1.768187 11 1 0 1.992228 -2.125322 -0.926909 12 1 0 0.518589 -3.199378 0.772433 13 1 0 -0.626997 -1.850058 2.478506 14 6 0 2.471073 0.459081 -1.154715 15 1 0 2.950328 -0.120917 -1.929809 16 1 0 2.665901 1.518212 -1.240071 17 6 0 1.217777 2.055316 0.975283 18 1 0 0.734729 2.656223 1.732100 19 1 0 1.844878 2.636477 0.314498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407026 0.000000 3 O 1.406638 2.627794 0.000000 4 C 3.375433 3.520508 3.820206 0.000000 5 C 3.645852 4.126033 3.515760 1.487041 0.000000 6 H 3.673996 3.733644 4.588514 2.186835 3.497664 7 C 3.279912 3.639592 3.909110 1.473596 2.526008 8 C 3.844523 4.743082 3.383356 2.526288 1.473724 9 C 3.783706 4.815212 3.523022 2.876059 2.470233 10 C 3.493764 4.287382 3.787579 2.469895 2.874957 11 H 4.536045 5.501935 3.771223 3.498673 2.188014 12 H 4.441545 5.616117 4.004581 3.963219 3.471083 13 H 4.020032 4.840731 4.391826 3.471341 3.962365 14 C 4.383768 4.680862 4.089557 2.485425 1.343440 15 H 4.994160 5.440029 4.410274 3.485775 2.136751 16 H 4.760371 4.741509 4.665509 2.770486 2.141125 17 C 3.988172 3.636815 4.647164 1.343470 2.485934 18 H 4.342932 3.764062 5.249464 2.137910 3.486887 19 H 4.565679 4.111313 5.074448 2.141014 2.770791 6 7 8 9 10 6 H 0.000000 7 C 1.090478 0.000000 8 C 3.922049 2.831669 0.000000 9 C 3.442831 2.438473 1.346884 0.000000 10 C 2.131336 1.347223 2.437202 1.457985 0.000000 11 H 5.012640 3.922327 1.090745 2.130064 3.441393 12 H 4.307285 3.394225 2.133539 1.088593 2.184502 13 H 2.495399 2.134456 3.392598 2.183404 1.088879 14 C 4.656109 3.779143 2.442039 3.675268 4.217278 15 H 5.611173 4.661917 2.701910 4.043599 4.876122 16 H 4.921240 4.218468 3.452635 4.600833 4.917967 17 C 2.636134 2.441639 3.779880 4.218587 3.675054 18 H 2.436922 2.703161 4.663747 4.879034 4.045350 19 H 3.716678 3.452379 4.219165 4.919177 4.600594 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 4.304993 2.458397 0.000000 14 C 2.638243 4.572791 5.303815 0.000000 15 H 2.437499 4.763653 5.934680 1.080211 0.000000 16 H 3.718500 5.560285 6.001353 1.080279 1.800940 17 C 4.657880 5.304886 4.573272 2.942042 4.022100 18 H 5.613805 5.937654 4.766339 4.021943 5.102055 19 H 4.923163 6.002162 5.560764 2.700326 3.723192 16 17 18 19 16 H 0.000000 17 C 2.700618 0.000000 18 H 3.722673 1.080368 0.000000 19 H 2.083573 1.080575 1.800671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2018272 0.8039092 0.7329256 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3307883711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000558 -0.000118 0.000452 Rot= 1.000000 0.000020 -0.000047 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122677670469E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.72D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000813717 0.000136954 -0.000695601 2 8 -0.000237428 0.000026545 -0.000102896 3 8 -0.000538608 0.000151312 -0.000480488 4 6 0.000184207 -0.000033349 0.000146589 5 6 0.000129859 -0.000032131 0.000106814 6 1 0.000033611 -0.000005134 0.000023182 7 6 0.000306124 -0.000043467 0.000237126 8 6 0.000121226 -0.000034192 0.000112155 9 6 0.000206419 -0.000034218 0.000174116 10 6 0.000305222 -0.000052276 0.000245775 11 1 0.000003671 -0.000001538 0.000006821 12 1 0.000017323 -0.000002653 0.000015009 13 1 0.000033864 -0.000003922 0.000023756 14 6 0.000094558 -0.000034229 0.000079494 15 1 0.000004374 -0.000002421 0.000005113 16 1 0.000008883 -0.000003033 0.000006803 17 6 0.000126218 -0.000025974 0.000084092 18 1 0.000014738 -0.000002223 0.000008705 19 1 -0.000000543 -0.000004051 0.000003435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813717 RMS 0.000201635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004660308 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 11.28876 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.897050 0.221601 -0.739597 2 8 0 -2.037986 1.614594 -0.601295 3 8 0 -1.430416 -0.694268 -1.699678 4 6 0 1.053542 0.726122 0.869665 5 6 0 1.712515 -0.085404 -0.187903 6 1 0 -0.304402 0.622458 2.580641 7 6 0 0.187049 0.011009 1.823203 8 6 0 1.488759 -1.541649 -0.154984 9 6 0 0.694196 -2.125336 0.762640 10 6 0 0.019954 -1.325003 1.777830 11 1 0 1.993933 -2.126224 -0.924915 12 1 0 0.526152 -3.200762 0.779185 13 1 0 -0.612224 -1.852176 2.490615 14 6 0 2.474726 0.457800 -1.151652 15 1 0 2.952421 -0.122131 -1.927749 16 1 0 2.670160 1.516837 -1.236774 17 6 0 1.222551 2.054463 0.978558 18 1 0 0.741231 2.655277 1.736532 19 1 0 1.845858 2.636136 0.314645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406919 0.000000 3 O 1.406528 2.628009 0.000000 4 C 3.398568 3.537040 3.845658 0.000000 5 C 3.664366 4.138495 3.540367 1.487034 0.000000 6 H 3.704213 3.756909 4.617663 2.186823 3.497693 7 C 3.309949 3.660663 3.940089 1.473578 2.526042 8 C 3.861933 4.753840 3.409651 2.526283 1.473702 9 C 3.805179 4.828273 3.553160 2.876004 2.470188 10 C 3.521977 4.305413 3.820270 2.469854 2.874973 11 H 4.548228 5.509521 3.791692 3.498676 2.187997 12 H 4.459952 5.627449 4.031802 3.963174 3.471047 13 H 4.047912 4.859135 4.423658 3.471293 3.962366 14 C 4.397500 4.691016 4.108251 2.485454 1.343446 15 H 5.004721 5.447923 4.425903 3.485800 2.136769 16 H 4.773283 4.751845 4.681665 2.770518 2.141119 17 C 4.005415 3.649729 4.665481 1.343469 2.485905 18 H 4.360564 3.777896 5.267167 2.137904 3.486857 19 H 4.577201 4.119071 5.087540 2.141019 2.770760 6 7 8 9 10 6 H 0.000000 7 C 1.090462 0.000000 8 C 3.922044 2.831681 0.000000 9 C 3.442775 2.438434 1.346869 0.000000 10 C 2.131271 1.347185 2.437230 1.457994 0.000000 11 H 5.012636 3.922340 1.090745 2.130061 3.441421 12 H 4.307212 3.394177 2.133528 1.088602 2.184491 13 H 2.495330 2.134416 3.392602 2.183402 1.088863 14 C 4.656251 3.779265 2.441981 3.675240 4.217363 15 H 5.611318 4.662043 2.701857 4.043588 4.876225 16 H 4.921442 4.218627 3.452580 4.600817 4.918077 17 C 2.636075 2.441596 3.779921 4.218590 3.675032 18 H 2.436846 2.703106 4.663777 4.879031 4.045315 19 H 3.716619 3.452345 4.219236 4.919211 4.600593 11 12 13 14 15 11 H 0.000000 12 H 2.492583 0.000000 13 H 4.304998 2.458369 0.000000 14 C 2.638133 4.572761 5.303899 0.000000 15 H 2.437368 4.763637 5.934786 1.080203 0.000000 16 H 3.718391 5.560270 6.001476 1.080278 1.800925 17 C 4.657938 5.304914 4.573241 2.941950 4.022018 18 H 5.613850 5.937673 4.766299 4.021880 5.101991 19 H 4.923261 6.002233 5.560751 2.700120 3.723016 16 17 18 19 16 H 0.000000 17 C 2.700428 0.000000 18 H 3.722548 1.080357 0.000000 19 H 2.083076 1.080573 1.800648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2001352 0.7960100 0.7270811 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8941762036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000552 -0.000113 0.000458 Rot= 1.000000 0.000017 -0.000051 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123715578104E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.99D-09 Max=9.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000746125 0.000119940 -0.000651410 2 8 -0.000226183 0.000019539 -0.000103353 3 8 -0.000496833 0.000142187 -0.000451634 4 6 0.000172881 -0.000029918 0.000141008 5 6 0.000115894 -0.000028727 0.000099383 6 1 0.000033948 -0.000005295 0.000022258 7 6 0.000297016 -0.000039461 0.000230684 8 6 0.000096093 -0.000029728 0.000097226 9 6 0.000182699 -0.000027818 0.000158814 10 6 0.000291619 -0.000048746 0.000235834 11 1 0.000000364 -0.000000542 0.000005789 12 1 0.000014622 -0.000002039 0.000013389 13 1 0.000033379 -0.000003450 0.000022451 14 6 0.000088849 -0.000031322 0.000076799 15 1 0.000003621 -0.000002027 0.000004915 16 1 0.000009163 -0.000002996 0.000007085 17 6 0.000116704 -0.000023199 0.000079013 18 1 0.000014281 -0.000002050 0.000008182 19 1 -0.000001993 -0.000004347 0.000003567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746125 RMS 0.000187685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005553940 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 11.59387 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.908376 0.223164 -0.749572 2 8 0 -2.045090 1.615787 -0.604457 3 8 0 -1.445495 -0.690133 -1.713771 4 6 0 1.060714 0.724825 0.875343 5 6 0 1.717152 -0.086569 -0.183893 6 1 0 -0.288752 0.620253 2.592947 7 6 0 0.199330 0.009165 1.833065 8 6 0 1.492526 -1.542668 -0.151358 9 6 0 0.701401 -2.126618 0.769046 10 6 0 0.031896 -1.326771 1.787758 11 1 0 1.994456 -2.126949 -0.923633 12 1 0 0.533000 -3.201997 0.785570 13 1 0 -0.596938 -1.854274 2.503230 14 6 0 2.478384 0.456538 -1.148479 15 1 0 2.954335 -0.123311 -1.925699 16 1 0 2.674818 1.515429 -1.233106 17 6 0 1.227256 2.053671 0.981856 18 1 0 0.747860 2.654379 1.741117 19 1 0 1.846463 2.635885 0.314590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406821 0.000000 3 O 1.406432 2.628186 0.000000 4 C 3.421624 3.553820 3.871267 0.000000 5 C 3.682442 4.150826 3.564710 1.487028 0.000000 6 H 3.735411 3.781428 4.647902 2.186814 3.497726 7 C 3.340394 3.682413 3.971714 1.473561 2.526077 8 C 3.878422 4.764017 3.435101 2.526282 1.473683 9 C 3.826045 4.841004 3.582881 2.875958 2.470150 10 C 3.550352 4.323795 3.853401 2.469821 2.874994 11 H 4.559104 5.516147 3.810777 3.498686 2.187982 12 H 4.477579 5.638241 4.058400 3.963140 3.471018 13 H 4.076315 4.878133 4.456273 3.471250 3.962375 14 C 4.411038 4.701238 4.126893 2.485482 1.343453 15 H 5.014905 5.455675 4.441250 3.485824 2.136787 16 H 4.786378 4.762646 4.698140 2.770549 2.141114 17 C 4.022535 3.662838 4.683852 1.343470 2.485879 18 H 4.378347 3.792223 5.285151 2.137900 3.486830 19 H 4.588298 4.126673 5.100356 2.141026 2.770733 6 7 8 9 10 6 H 0.000000 7 C 1.090446 0.000000 8 C 3.922039 2.831691 0.000000 9 C 3.442720 2.438398 1.346855 0.000000 10 C 2.131208 1.347150 2.437256 1.458001 0.000000 11 H 5.012633 3.922352 1.090746 2.130059 3.441448 12 H 4.307143 3.394134 2.133517 1.088610 2.184481 13 H 2.495258 2.134378 3.392608 2.183403 1.088849 14 C 4.656406 3.779396 2.441924 3.675223 4.217461 15 H 5.611476 4.662178 2.701804 4.043587 4.876343 16 H 4.921663 4.218800 3.452528 4.600814 4.918206 17 C 2.636016 2.441555 3.779973 4.218605 3.675017 18 H 2.436770 2.703053 4.663817 4.879038 4.045285 19 H 3.716561 3.452313 4.219323 4.919261 4.600599 11 12 13 14 15 11 H 0.000000 12 H 2.492580 0.000000 13 H 4.305004 2.458347 0.000000 14 C 2.638019 4.572739 5.304001 0.000000 15 H 2.437225 4.763628 5.934912 1.080197 0.000000 16 H 3.718277 5.560265 6.001624 1.080277 1.800912 17 C 4.658011 5.304957 4.573215 2.941850 4.021931 18 H 5.613910 5.937708 4.766261 4.021813 5.101924 19 H 4.923381 6.002322 5.560744 2.699898 3.722827 16 17 18 19 16 H 0.000000 17 C 2.700222 0.000000 18 H 3.722415 1.080346 0.000000 19 H 2.082536 1.080571 1.800624 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1984492 0.7882541 0.7213295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4628912717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000546 -0.000107 0.000464 Rot= 1.000000 0.000015 -0.000054 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124685649572E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=9.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000679455 0.000103834 -0.000608681 2 8 -0.000215957 0.000013707 -0.000103022 3 8 -0.000460125 0.000134112 -0.000424977 4 6 0.000161774 -0.000026775 0.000135394 5 6 0.000103071 -0.000025751 0.000092469 6 1 0.000034179 -0.000005533 0.000021051 7 6 0.000287367 -0.000035696 0.000223412 8 6 0.000073820 -0.000025778 0.000084240 9 6 0.000161159 -0.000021847 0.000145044 10 6 0.000278327 -0.000045632 0.000225457 11 1 -0.000002622 0.000000506 0.000005172 12 1 0.000012198 -0.000001400 0.000011998 13 1 0.000032890 -0.000002999 0.000020998 14 6 0.000083292 -0.000028665 0.000074016 15 1 0.000002934 -0.000001641 0.000004758 16 1 0.000009313 -0.000003080 0.000007280 17 6 0.000107423 -0.000020752 0.000073986 18 1 0.000013795 -0.000001905 0.000007600 19 1 -0.000003385 -0.000004707 0.000003804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679455 RMS 0.000174479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006752744 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 11.89898 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.919384 0.224620 -0.759515 2 8 0 -2.052351 1.616815 -0.607823 3 8 0 -1.460449 -0.685992 -1.728011 4 6 0 1.067915 0.723575 0.881133 5 6 0 1.721575 -0.087674 -0.179923 6 1 0 -0.272266 0.618015 2.605924 7 6 0 0.212001 0.007338 1.843295 8 6 0 1.495638 -1.543568 -0.148060 9 6 0 0.708187 -2.127795 0.775295 10 6 0 0.044045 -1.328499 1.797953 11 1 0 1.993823 -2.127500 -0.923022 12 1 0 0.539144 -3.203085 0.791609 13 1 0 -0.581159 -1.856354 2.516321 14 6 0 2.482043 0.455293 -1.145200 15 1 0 2.956071 -0.124462 -1.923656 16 1 0 2.679855 1.513987 -1.229083 17 6 0 1.231871 2.052939 0.985169 18 1 0 0.754586 2.653528 1.745837 19 1 0 1.846675 2.635721 0.314338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406733 0.000000 3 O 1.406350 2.628324 0.000000 4 C 3.444509 3.570844 3.897068 0.000000 5 C 3.700005 4.163040 3.588848 1.487023 0.000000 6 H 3.767484 3.807161 4.679231 2.186808 3.497762 7 C 3.371148 3.704819 4.004001 1.473546 2.526114 8 C 3.893937 4.773639 3.459788 2.526286 1.473665 9 C 3.846248 4.853420 3.612246 2.875920 2.470119 10 C 3.578809 4.342524 3.886996 2.469793 2.875021 11 H 4.568632 5.521845 3.828570 3.498701 2.187968 12 H 4.494386 5.648512 4.084435 3.963114 3.470994 13 H 4.105167 4.897712 4.489683 3.471212 3.962391 14 C 4.424311 4.711543 4.145532 2.485510 1.343460 15 H 5.024654 5.463310 4.456371 3.485849 2.136806 16 H 4.799579 4.773920 4.714970 2.770580 2.141111 17 C 4.039441 3.676132 4.702305 1.343471 2.485855 18 H 4.396192 3.807018 5.303432 2.137898 3.486805 19 H 4.598888 4.134121 5.112928 2.141034 2.770709 6 7 8 9 10 6 H 0.000000 7 C 1.090433 0.000000 8 C 3.922034 2.831701 0.000000 9 C 3.442668 2.438363 1.346843 0.000000 10 C 2.131147 1.347118 2.437282 1.458007 0.000000 11 H 5.012631 3.922363 1.090748 2.130057 3.441473 12 H 4.307079 3.394095 2.133507 1.088618 2.184473 13 H 2.495184 2.134342 3.392616 2.183406 1.088836 14 C 4.656568 3.779531 2.441869 3.675215 4.217569 15 H 5.611642 4.662318 2.701753 4.043595 4.876471 16 H 4.921896 4.218980 3.452480 4.600824 4.918349 17 C 2.635960 2.441516 3.780032 4.218629 3.675007 18 H 2.436697 2.703002 4.663863 4.879053 4.045260 19 H 3.716506 3.452284 4.219419 4.919321 4.600612 11 12 13 14 15 11 H 0.000000 12 H 2.492575 0.000000 13 H 4.305012 2.458331 0.000000 14 C 2.637904 4.572724 5.304116 0.000000 15 H 2.437078 4.763624 5.935051 1.080191 0.000000 16 H 3.718163 5.560269 6.001787 1.080277 1.800900 17 C 4.658094 5.305009 4.573191 2.941747 4.021841 18 H 5.613978 5.937751 4.766225 4.021746 5.101857 19 H 4.923514 6.002423 5.560741 2.699669 3.722632 16 17 18 19 16 H 0.000000 17 C 2.700007 0.000000 18 H 3.722279 1.080335 0.000000 19 H 2.081976 1.080570 1.800601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1967770 0.7806468 0.7156747 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0371078448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000539 -0.000102 0.000469 Rot= 1.000000 0.000014 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125592062239E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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=1.46D-02 Max=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.80D-09 Max=9.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000613973 0.000088544 -0.000567358 2 8 -0.000206616 0.000008959 -0.000102026 3 8 -0.000427732 0.000127030 -0.000399976 4 6 0.000150885 -0.000023897 0.000129748 5 6 0.000091305 -0.000023165 0.000086000 6 1 0.000034297 -0.000005836 0.000019580 7 6 0.000277184 -0.000032155 0.000215347 8 6 0.000054195 -0.000022282 0.000073007 9 6 0.000141609 -0.000016285 0.000132635 10 6 0.000265258 -0.000042892 0.000214634 11 1 -0.000005301 0.000001594 0.000004909 12 1 0.000010026 -0.000000739 0.000010812 13 1 0.000032385 -0.000002570 0.000019407 14 6 0.000077890 -0.000026245 0.000071150 15 1 0.000002311 -0.000001265 0.000004637 16 1 0.000009340 -0.000003274 0.000007392 17 6 0.000098369 -0.000018613 0.000069000 18 1 0.000013284 -0.000001784 0.000006971 19 1 -0.000004715 -0.000005125 0.000004132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613973 RMS 0.000161948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008290153 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 12.20410 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.930010 0.225968 -0.769396 2 8 0 -2.059792 1.617681 -0.611387 3 8 0 -1.475332 -0.681839 -1.742423 4 6 0 1.075130 0.722371 0.887024 5 6 0 1.725781 -0.088722 -0.175993 6 1 0 -0.254976 0.615744 2.619527 7 6 0 0.225042 0.005527 1.853867 8 6 0 1.498109 -1.544350 -0.145072 9 6 0 0.714557 -2.128868 0.781396 10 6 0 0.056388 -1.330189 1.808396 11 1 0 1.992066 -2.127879 -0.923042 12 1 0 0.544599 -3.204027 0.797321 13 1 0 -0.564907 -1.858418 2.529855 14 6 0 2.485694 0.454060 -1.141820 15 1 0 2.957633 -0.125588 -1.921616 16 1 0 2.685251 1.512505 -1.224722 17 6 0 1.236374 2.052267 0.988487 18 1 0 0.761378 2.652726 1.750673 19 1 0 1.846479 2.635642 0.313891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406654 0.000000 3 O 1.406281 2.628427 0.000000 4 C 3.467132 3.588112 3.923092 0.000000 5 C 3.716983 4.175158 3.612840 1.487019 0.000000 6 H 3.800324 3.834064 4.711645 2.186805 3.497800 7 C 3.402110 3.727867 4.036960 1.473533 2.526150 8 C 3.908428 4.782734 3.483792 2.526293 1.473649 9 C 3.865740 4.865540 3.641314 2.875887 2.470093 10 C 3.607272 4.361594 3.921076 2.469769 2.875050 11 H 4.576777 5.526654 3.845162 3.498720 2.187956 12 H 4.510339 5.658284 4.109969 3.963093 3.470973 13 H 4.134396 4.917860 4.523889 3.471179 3.962410 14 C 4.437247 4.721950 4.164218 2.485536 1.343466 15 H 5.033911 5.470854 4.471320 3.485874 2.136824 16 H 4.812809 4.785674 4.732189 2.770609 2.141108 17 C 4.056046 3.689604 4.720864 1.343473 2.485833 18 H 4.414008 3.822257 5.322022 2.137896 3.486783 19 H 4.608894 4.141417 5.125284 2.141044 2.770688 6 7 8 9 10 6 H 0.000000 7 C 1.090421 0.000000 8 C 3.922030 2.831709 0.000000 9 C 3.442617 2.438331 1.346832 0.000000 10 C 2.131089 1.347089 2.437306 1.458013 0.000000 11 H 5.012631 3.922375 1.090751 2.130057 3.441499 12 H 4.307019 3.394060 2.133498 1.088627 2.184466 13 H 2.495110 2.134307 3.392626 2.183411 1.088824 14 C 4.656731 3.779665 2.441817 3.675214 4.217682 15 H 5.611810 4.662459 2.701704 4.043611 4.876605 16 H 4.922130 4.219161 3.452435 4.600841 4.918499 17 C 2.635909 2.441479 3.780094 4.218657 3.675000 18 H 2.436632 2.702955 4.663911 4.879070 4.045238 19 H 3.716457 3.452258 4.219519 4.919386 4.600628 11 12 13 14 15 11 H 0.000000 12 H 2.492570 0.000000 13 H 4.305023 2.458322 0.000000 14 C 2.637791 4.572714 5.304236 0.000000 15 H 2.436932 4.763627 5.935199 1.080186 0.000000 16 H 3.718052 5.560281 6.001958 1.080278 1.800889 17 C 4.658180 5.305066 4.573170 2.941644 4.021751 18 H 5.614048 5.937797 4.766190 4.021680 5.101791 19 H 4.923650 6.002527 5.560742 2.699442 3.722438 16 17 18 19 16 H 0.000000 17 C 2.699792 0.000000 18 H 3.722146 1.080324 0.000000 19 H 2.081419 1.080570 1.800577 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1951271 0.7731923 0.7101196 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6169858532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000532 -0.000097 0.000473 Rot= 1.000000 0.000012 -0.000061 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126438448797E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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=1.46D-02 Max=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.84D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=8.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000550038 0.000074030 -0.000527549 2 8 -0.000198035 0.000005177 -0.000100462 3 8 -0.000398994 0.000120884 -0.000376151 4 6 0.000140218 -0.000021262 0.000124065 5 6 0.000080528 -0.000020930 0.000079928 6 1 0.000034305 -0.000006198 0.000017876 7 6 0.000266546 -0.000028834 0.000206594 8 6 0.000036995 -0.000019196 0.000063324 9 6 0.000123878 -0.000011101 0.000121423 10 6 0.000252376 -0.000040503 0.000203398 11 1 -0.000007693 0.000002709 0.000004980 12 1 0.000008085 -0.000000061 0.000009803 13 1 0.000031855 -0.000002158 0.000017690 14 6 0.000072642 -0.000024044 0.000068206 15 1 0.000001751 -0.000000899 0.000004543 16 1 0.000009256 -0.000003564 0.000007429 17 6 0.000089555 -0.000016772 0.000064056 18 1 0.000012750 -0.000001685 0.000006306 19 1 -0.000005980 -0.000005593 0.000004541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550038 RMS 0.000150059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010198098 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 12.50921 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.940190 0.227212 -0.779188 2 8 0 -2.067435 1.618389 -0.615145 3 8 0 -1.490198 -0.677669 -1.757026 4 6 0 1.082343 0.721211 0.893005 5 6 0 1.729769 -0.089716 -0.172103 6 1 0 -0.236914 0.613440 2.633712 7 6 0 0.238432 0.003729 1.864754 8 6 0 1.499952 -1.545017 -0.142375 9 6 0 0.720518 -2.129839 0.787355 10 6 0 0.068910 -1.331843 1.819066 11 1 0 1.989218 -2.128090 -0.923651 12 1 0 0.549376 -3.204827 0.802725 13 1 0 -0.548204 -1.860468 2.543799 14 6 0 2.489331 0.452836 -1.138343 15 1 0 2.959025 -0.126696 -1.919575 16 1 0 2.690987 1.510977 -1.220042 17 6 0 1.240744 2.051651 0.991800 18 1 0 0.768203 2.651970 1.755607 19 1 0 1.845857 2.635641 0.313252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406583 0.000000 3 O 1.406225 2.628494 0.000000 4 C 3.489408 3.605627 3.949366 0.000000 5 C 3.733308 4.187203 3.636736 1.487016 0.000000 6 H 3.833824 3.862098 4.745130 2.186805 3.497838 7 C 3.433186 3.751540 4.070596 1.473521 2.526185 8 C 3.921849 4.791336 3.507190 2.526301 1.473635 9 C 3.884470 4.877387 3.670140 2.875858 2.470071 10 C 3.635664 4.381007 3.955653 2.469749 2.875080 11 H 4.583510 5.530617 3.860644 3.498739 2.187946 12 H 4.525404 5.667581 4.135059 3.963077 3.470956 13 H 4.163925 4.938567 4.558888 3.471149 3.962430 14 C 4.449781 4.732480 4.182996 2.485561 1.343472 15 H 5.042622 5.478336 4.486154 3.485898 2.136842 16 H 4.825993 4.797918 4.749824 2.770638 2.141106 17 C 4.072262 3.703247 4.739544 1.343474 2.485813 18 H 4.431707 3.837915 5.340923 2.137896 3.486763 19 H 4.618237 4.148564 5.137445 2.141054 2.770671 6 7 8 9 10 6 H 0.000000 7 C 1.090411 0.000000 8 C 3.922027 2.831716 0.000000 9 C 3.442570 2.438300 1.346823 0.000000 10 C 2.131033 1.347063 2.437330 1.458018 0.000000 11 H 5.012632 3.922386 1.090755 2.130058 3.441524 12 H 4.306963 3.394029 2.133490 1.088635 2.184461 13 H 2.495037 2.134276 3.392637 2.183418 1.088813 14 C 4.656888 3.779794 2.441770 3.675217 4.217794 15 H 5.611974 4.662595 2.701660 4.043633 4.876738 16 H 4.922357 4.219335 3.452395 4.600862 4.918647 17 C 2.635868 2.441447 3.780154 4.218683 3.674996 18 H 2.436582 2.702915 4.663957 4.879086 4.045219 19 H 3.716419 3.452237 4.219615 4.919447 4.600646 11 12 13 14 15 11 H 0.000000 12 H 2.492565 0.000000 13 H 4.305037 2.458317 0.000000 14 C 2.637686 4.572709 5.304354 0.000000 15 H 2.436795 4.763635 5.935346 1.080182 0.000000 16 H 3.717948 5.560296 6.002125 1.080279 1.800879 17 C 4.658262 5.305121 4.573152 2.941545 4.021665 18 H 5.614114 5.937840 4.766159 4.021619 5.101730 19 H 4.923781 6.002626 5.560744 2.699227 3.722253 16 17 18 19 16 H 0.000000 17 C 2.699588 0.000000 18 H 3.722022 1.080315 0.000000 19 H 2.080890 1.080571 1.800554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1935085 0.7658944 0.7046668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2026914414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000523 -0.000093 0.000478 Rot= 1.000000 0.000011 -0.000063 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127228084234E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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=1.46D-02 Max=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=8.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000488114 0.000060286 -0.000489462 2 8 -0.000190071 0.000002219 -0.000098429 3 8 -0.000373315 0.000115634 -0.000353099 4 6 0.000129809 -0.000018843 0.000118390 5 6 0.000070675 -0.000019014 0.000074208 6 1 0.000034215 -0.000006610 0.000015972 7 6 0.000255550 -0.000025727 0.000197265 8 6 0.000022010 -0.000016472 0.000055022 9 6 0.000107812 -0.000006280 0.000111284 10 6 0.000239694 -0.000038431 0.000191825 11 1 -0.000009809 0.000003841 0.000005324 12 1 0.000006356 0.000000628 0.000008955 13 1 0.000031300 -0.000001768 0.000015870 14 6 0.000067553 -0.000022047 0.000065201 15 1 0.000001247 -0.000000547 0.000004470 16 1 0.000009076 -0.000003939 0.000007403 17 6 0.000081002 -0.000015218 0.000059172 18 1 0.000012193 -0.000001605 0.000005607 19 1 -0.000007184 -0.000006109 0.000005022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489462 RMS 0.000138808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012514690 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 12.81433 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.949865 0.228355 -0.788866 2 8 0 -2.075304 1.618946 -0.619092 3 8 0 -1.505091 -0.673477 -1.771832 4 6 0 1.089541 0.720093 0.899063 5 6 0 1.733538 -0.090657 -0.168253 6 1 0 -0.218111 0.611100 2.648433 7 6 0 0.252149 0.001944 1.875929 8 6 0 1.501180 -1.545571 -0.139952 9 6 0 0.726073 -2.130710 0.793177 10 6 0 0.081597 -1.333462 1.829942 11 1 0 1.985312 -2.128134 -0.924806 12 1 0 0.553491 -3.205487 0.807840 13 1 0 -0.531072 -1.862510 2.558116 14 6 0 2.492948 0.451615 -1.134776 15 1 0 2.960250 -0.127790 -1.917529 16 1 0 2.697043 1.509399 -1.215060 17 6 0 1.244957 2.051090 0.995097 18 1 0 0.775026 2.651259 1.760618 19 1 0 1.844792 2.635717 0.312422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406521 0.000000 3 O 1.406181 2.628527 0.000000 4 C 3.511253 3.623393 3.975906 0.000000 5 C 3.748917 4.199199 3.660581 1.487014 0.000000 6 H 3.867879 3.891226 4.779665 2.186808 3.497873 7 C 3.464284 3.775826 4.104905 1.473510 2.526216 8 C 3.934160 4.799477 3.530049 2.526308 1.473623 9 C 3.902395 4.888981 3.698769 2.875830 2.470051 10 C 3.663914 4.400762 3.990731 2.469732 2.875109 11 H 4.588805 5.533775 3.875099 3.498757 2.187938 12 H 4.539552 5.676430 4.159753 3.963061 3.470941 13 H 4.193683 4.959823 4.594667 3.471122 3.962450 14 C 4.461847 4.743154 4.201902 2.485585 1.343477 15 H 5.050738 5.485785 4.500919 3.485922 2.136860 16 H 4.839056 4.810662 4.767900 2.770665 2.141104 17 C 4.088004 3.717054 4.758353 1.343476 2.485794 18 H 4.449198 3.853968 5.360131 2.137896 3.486745 19 H 4.626839 4.155561 5.149426 2.141066 2.770657 6 7 8 9 10 6 H 0.000000 7 C 1.090402 0.000000 8 C 3.922025 2.831724 0.000000 9 C 3.442525 2.438272 1.346815 0.000000 10 C 2.130979 1.347038 2.437353 1.458024 0.000000 11 H 5.012635 3.922398 1.090760 2.130060 3.441550 12 H 4.306912 3.394000 2.133482 1.088644 2.184458 13 H 2.494965 2.134246 3.392650 2.183427 1.088804 14 C 4.657032 3.779911 2.441727 3.675222 4.217898 15 H 5.612125 4.662722 2.701623 4.043658 4.876867 16 H 4.922565 4.219495 3.452360 4.600884 4.918786 17 C 2.635841 2.441420 3.780206 4.218704 3.674991 18 H 2.436552 2.702881 4.663995 4.879095 4.045201 19 H 3.716394 3.452220 4.219701 4.919500 4.600663 11 12 13 14 15 11 H 0.000000 12 H 2.492562 0.000000 13 H 4.305054 2.458319 0.000000 14 C 2.637591 4.572707 5.304463 0.000000 15 H 2.436673 4.763648 5.935486 1.080179 0.000000 16 H 3.717856 5.560314 6.002280 1.080281 1.800870 17 C 4.658332 5.305166 4.573136 2.941455 4.021585 18 H 5.614168 5.937874 4.766132 4.021566 5.101675 19 H 4.923896 6.002713 5.560748 2.699034 3.722083 16 17 18 19 16 H 0.000000 17 C 2.699403 0.000000 18 H 3.721915 1.080306 0.000000 19 H 2.080415 1.080572 1.800531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1919308 0.7587567 0.6993186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.7944201164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000514 -0.000088 0.000481 Rot= 1.000000 0.000010 -0.000066 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127964032397E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-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=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.54D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000428689 0.000047363 -0.000453371 2 8 -0.000182601 -0.000000081 -0.000096000 3 8 -0.000350182 0.000111221 -0.000330496 4 6 0.000119697 -0.000016618 0.000112750 5 6 0.000061690 -0.000017382 0.000068817 6 1 0.000034037 -0.000007069 0.000013900 7 6 0.000244332 -0.000022829 0.000187505 8 6 0.000009035 -0.000014075 0.000047931 9 6 0.000093284 -0.000001800 0.000102125 10 6 0.000227255 -0.000036660 0.000180010 11 1 -0.000011671 0.000004981 0.000005902 12 1 0.000004822 0.000001324 0.000008244 13 1 0.000030722 -0.000001399 0.000013969 14 6 0.000062636 -0.000020235 0.000062159 15 1 0.000000796 -0.000000210 0.000004416 16 1 0.000008810 -0.000004384 0.000007320 17 6 0.000072731 -0.000013939 0.000054361 18 1 0.000011625 -0.000001541 0.000004892 19 1 -0.000008328 -0.000006669 0.000005568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453371 RMS 0.000128208 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015278377 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 13.11944 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.958981 0.229401 -0.798410 2 8 0 -2.083418 1.619357 -0.623225 3 8 0 -1.520047 -0.669259 -1.786843 4 6 0 1.096709 0.719017 0.905187 5 6 0 1.737086 -0.091549 -0.164443 6 1 0 -0.198595 0.608722 2.663647 7 6 0 0.266176 0.000168 1.887366 8 6 0 1.501809 -1.546014 -0.137785 9 6 0 0.731228 -2.131484 0.798869 10 6 0 0.094436 -1.335051 1.841002 11 1 0 1.980380 -2.128010 -0.926467 12 1 0 0.556956 -3.206009 0.812683 13 1 0 -0.513530 -1.864548 2.572771 14 6 0 2.496538 0.450394 -1.131123 15 1 0 2.961312 -0.128877 -1.915477 16 1 0 2.703398 1.507764 -1.209797 17 6 0 1.248990 2.050580 0.998369 18 1 0 0.781814 2.650592 1.765686 19 1 0 1.843260 2.635863 0.311402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406468 0.000000 3 O 1.406149 2.628528 0.000000 4 C 3.532593 3.641410 4.002718 0.000000 5 C 3.763753 4.211168 3.684406 1.487013 0.000000 6 H 3.902394 3.921411 4.815218 2.186814 3.497903 7 C 3.495320 3.800715 4.139872 1.473500 2.526243 8 C 3.945325 4.807190 3.552422 2.526314 1.473612 9 C 3.919477 4.900346 3.727230 2.875802 2.470031 10 C 3.691955 4.420859 4.026301 2.469715 2.875135 11 H 4.592642 5.536170 3.888598 3.498771 2.187933 12 H 4.552757 5.684854 4.184086 3.963044 3.470928 13 H 4.223602 4.981620 4.631202 3.471097 3.962466 14 C 4.473387 4.753992 4.220965 2.485606 1.343481 15 H 5.058210 5.493227 4.515654 3.485945 2.136878 16 H 4.851930 4.823912 4.786428 2.770690 2.141104 17 C 4.103192 3.731014 4.777289 1.343477 2.485776 18 H 4.466398 3.870387 5.379631 2.137896 3.486728 19 H 4.634629 4.162405 5.161230 2.141079 2.770646 6 7 8 9 10 6 H 0.000000 7 C 1.090395 0.000000 8 C 3.922025 2.831731 0.000000 9 C 3.442484 2.438245 1.346808 0.000000 10 C 2.130930 1.347017 2.437376 1.458030 0.000000 11 H 5.012639 3.922409 1.090766 2.130065 3.441578 12 H 4.306866 3.393975 2.133476 1.088653 2.184456 13 H 2.494896 2.134219 3.392664 2.183439 1.088796 14 C 4.657154 3.780012 2.441690 3.675226 4.217989 15 H 5.612258 4.662834 2.701595 4.043684 4.876984 16 H 4.922743 4.219633 3.452330 4.600903 4.918907 17 C 2.635831 2.441398 3.780244 4.218712 3.674985 18 H 2.436549 2.702857 4.664021 4.879093 4.045183 19 H 3.716387 3.452209 4.219769 4.919536 4.600676 11 12 13 14 15 11 H 0.000000 12 H 2.492561 0.000000 13 H 4.305075 2.458326 0.000000 14 C 2.637512 4.572706 5.304555 0.000000 15 H 2.436576 4.763667 5.935609 1.080176 0.000000 16 H 3.717779 5.560332 6.002410 1.080283 1.800860 17 C 4.658384 5.305197 4.573122 2.941379 4.021515 18 H 5.614204 5.937891 4.766109 4.021524 5.101629 19 H 4.923983 6.002777 5.560751 2.698875 3.721937 16 17 18 19 16 H 0.000000 17 C 2.699249 0.000000 18 H 3.721832 1.080297 0.000000 19 H 2.080021 1.080573 1.800507 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1904037 0.7517826 0.6940773 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3924074609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000504 -0.000084 0.000484 Rot= 1.000000 0.000009 -0.000068 0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128649248616E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.46D-09 Max=8.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000372273 0.000035359 -0.000419556 2 8 -0.000175503 -0.000001902 -0.000093254 3 8 -0.000329144 0.000107572 -0.000308099 4 6 0.000109930 -0.000014572 0.000107212 5 6 0.000053521 -0.000016012 0.000063737 6 1 0.000033790 -0.000007567 0.000011688 7 6 0.000233029 -0.000020136 0.000177457 8 6 -0.000002123 -0.000011965 0.000041907 9 6 0.000080180 0.000002351 0.000093841 10 6 0.000215126 -0.000035163 0.000168078 11 1 -0.000013297 0.000006120 0.000006674 12 1 0.000003462 0.000002025 0.000007658 13 1 0.000030131 -0.000001053 0.000012008 14 6 0.000057902 -0.000018591 0.000059100 15 1 0.000000392 0.000000115 0.000004373 16 1 0.000008472 -0.000004890 0.000007191 17 6 0.000064776 -0.000012925 0.000049647 18 1 0.000011047 -0.000001492 0.000004164 19 1 -0.000009416 -0.000007272 0.000006173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419556 RMS 0.000118285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018534222 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 13.42455 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.967494 0.230358 -0.807802 2 8 0 -2.091797 1.619631 -0.627537 3 8 0 -1.535092 -0.665013 -1.802051 4 6 0 1.103834 0.717978 0.911366 5 6 0 1.740412 -0.092395 -0.160673 6 1 0 -0.178392 0.606300 2.679310 7 6 0 0.280496 -0.001603 1.899038 8 6 0 1.501849 -1.546347 -0.135860 9 6 0 0.735986 -2.132163 0.804432 10 6 0 0.107415 -1.336613 1.852225 11 1 0 1.974452 -2.127721 -0.928598 12 1 0 0.559781 -3.206394 0.817268 13 1 0 -0.495597 -1.866589 2.587728 14 6 0 2.500095 0.449166 -1.127391 15 1 0 2.962212 -0.129962 -1.913417 16 1 0 2.710033 1.506064 -1.204267 17 6 0 1.252817 2.050117 1.001604 18 1 0 0.788532 2.649965 1.770791 19 1 0 1.841241 2.636076 0.310190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406423 0.000000 3 O 1.406127 2.628498 0.000000 4 C 3.553360 3.659680 4.029792 0.000000 5 C 3.777765 4.223129 3.708226 1.487012 0.000000 6 H 3.937280 3.952619 4.851749 2.186824 3.497926 7 C 3.526223 3.826194 4.175468 1.473492 2.526264 8 C 3.955317 4.814505 3.574347 2.526315 1.473603 9 C 3.935684 4.911502 3.755540 2.875769 2.470011 10 C 3.719730 4.441299 4.062341 2.469699 2.875155 11 H 4.595004 5.537839 3.901196 3.498778 2.187929 12 H 4.565001 5.692876 4.208080 3.963022 3.470915 13 H 4.253620 5.003949 4.668457 3.471074 3.962475 14 C 4.484347 4.765010 4.240201 2.485626 1.343484 15 H 5.064999 5.500689 4.530390 3.485968 2.136895 16 H 4.864552 4.837674 4.805414 2.770714 2.141103 17 C 4.117752 3.745112 4.796338 1.343478 2.485759 18 H 4.483226 3.887140 5.399399 2.137896 3.486713 19 H 4.641534 4.169086 5.172850 2.141093 2.770637 6 7 8 9 10 6 H 0.000000 7 C 1.090389 0.000000 8 C 3.922026 2.831740 0.000000 9 C 3.442446 2.438221 1.346802 0.000000 10 C 2.130884 1.346997 2.437400 1.458037 0.000000 11 H 5.012645 3.922422 1.090771 2.130073 3.441607 12 H 4.306825 3.393952 2.133472 1.088662 2.184457 13 H 2.494832 2.134194 3.392680 2.183454 1.088789 14 C 4.657248 3.780091 2.441660 3.675225 4.218061 15 H 5.612363 4.662928 2.701577 4.043710 4.877083 16 H 4.922880 4.219741 3.452306 4.600916 4.919002 17 C 2.635842 2.441384 3.780264 4.218703 3.674976 18 H 2.436579 2.702843 4.664030 4.879074 4.045165 19 H 3.716400 3.452204 4.219811 4.919549 4.600682 11 12 13 14 15 11 H 0.000000 12 H 2.492565 0.000000 13 H 4.305099 2.458339 0.000000 14 C 2.637454 4.572706 5.304621 0.000000 15 H 2.436510 4.763691 5.935707 1.080175 0.000000 16 H 3.717723 5.560346 6.002505 1.080285 1.800852 17 C 4.658408 5.305204 4.573109 2.941321 4.021458 18 H 5.614213 5.937885 4.766092 4.021495 5.101595 19 H 4.924033 6.002809 5.560753 2.698760 3.721824 16 17 18 19 16 H 0.000000 17 C 2.699137 0.000000 18 H 3.721780 1.080290 0.000000 19 H 2.079738 1.080575 1.800484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1889371 0.7449752 0.6889449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9969352893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000494 -0.000081 0.000486 Rot= 1.000000 0.000008 -0.000070 0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129286635627E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.39D-09 Max=8.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000319365 0.000024404 -0.000388267 2 8 -0.000168663 -0.000003439 -0.000090255 3 8 -0.000309794 0.000104600 -0.000285751 4 6 0.000100542 -0.000012680 0.000101816 5 6 0.000046112 -0.000014874 0.000058945 6 1 0.000033491 -0.000008104 0.000009365 7 6 0.000221777 -0.000017639 0.000167259 8 6 -0.000011652 -0.000010116 0.000036802 9 6 0.000068397 0.000006201 0.000086386 10 6 0.000203393 -0.000033936 0.000156138 11 1 -0.000014709 0.000007253 0.000007610 12 1 0.000002266 0.000002726 0.000007183 13 1 0.000029536 -0.000000730 0.000010009 14 6 0.000053366 -0.000017098 0.000056059 15 1 0.000000035 0.000000425 0.000004340 16 1 0.000008075 -0.000005446 0.000007026 17 6 0.000057172 -0.000012174 0.000045063 18 1 0.000010470 -0.000001454 0.000003435 19 1 -0.000010450 -0.000007919 0.000006835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388267 RMS 0.000109062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022326462 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 13.72966 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.975366 0.231234 -0.817032 2 8 0 -2.100454 1.619774 -0.632023 3 8 0 -1.550240 -0.660742 -1.817434 4 6 0 1.110901 0.716974 0.917588 5 6 0 1.743515 -0.093197 -0.156947 6 1 0 -0.157525 0.603829 2.695383 7 6 0 0.295093 -0.003375 1.910923 8 6 0 1.501314 -1.546573 -0.134162 9 6 0 0.740354 -2.132749 0.809870 10 6 0 0.120524 -1.338155 1.863590 11 1 0 1.967555 -2.127264 -0.931165 12 1 0 0.561979 -3.206645 0.821608 13 1 0 -0.477288 -1.868640 2.602951 14 6 0 2.503613 0.447928 -1.123586 15 1 0 2.962954 -0.131049 -1.911348 16 1 0 2.716928 1.504293 -1.198490 17 6 0 1.256414 2.049699 1.004792 18 1 0 0.795144 2.649375 1.775915 19 1 0 1.838708 2.636349 0.308788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406386 0.000000 3 O 1.406114 2.628439 0.000000 4 C 3.573498 3.678198 4.057107 0.000000 5 C 3.790915 4.235099 3.732043 1.487012 0.000000 6 H 3.972459 3.984815 4.889204 2.186838 3.497940 7 C 3.556931 3.852250 4.211654 1.473485 2.526278 8 C 3.964115 4.821448 3.595843 2.526311 1.473595 9 C 3.950995 4.922467 3.783697 2.875732 2.469988 10 C 3.747194 4.462081 4.098814 2.469680 2.875168 11 H 4.595885 5.538815 3.912932 3.498776 2.187929 12 H 4.576272 5.700519 4.231742 3.962993 3.470901 13 H 4.283688 5.026804 4.706384 3.471051 3.962474 14 C 4.494684 4.776221 4.259613 2.485644 1.343486 15 H 5.071073 5.508190 4.545142 3.485990 2.136911 16 H 4.876865 4.851947 4.824851 2.770736 2.141102 17 C 4.131617 3.759330 4.815471 1.343478 2.485741 18 H 4.499611 3.904194 5.419396 2.137896 3.486699 19 H 4.647494 4.175589 5.184264 2.141108 2.770631 6 7 8 9 10 6 H 0.000000 7 C 1.090384 0.000000 8 C 3.922028 2.831749 0.000000 9 C 3.442413 2.438198 1.346796 0.000000 10 C 2.130843 1.346979 2.437424 1.458045 0.000000 11 H 5.012652 3.922435 1.090777 2.130084 3.441638 12 H 4.306789 3.393932 2.133468 1.088672 2.184460 13 H 2.494773 2.134172 3.392696 2.183471 1.088783 14 C 4.657304 3.780142 2.441638 3.675218 4.218107 15 H 5.612433 4.662996 2.701571 4.043734 4.877158 16 H 4.922963 4.219810 3.452288 4.600917 4.919061 17 C 2.635880 2.441378 3.780260 4.218671 3.674961 18 H 2.436649 2.702843 4.664017 4.879033 4.045144 19 H 3.716440 3.452206 4.219820 4.919529 4.600679 11 12 13 14 15 11 H 0.000000 12 H 2.492573 0.000000 13 H 4.305128 2.458357 0.000000 14 C 2.637422 4.572704 5.304652 0.000000 15 H 2.436483 4.763719 5.935772 1.080175 0.000000 16 H 3.717691 5.560354 6.002554 1.080288 1.800844 17 C 4.658398 5.305181 4.573097 2.941287 4.021419 18 H 5.614188 5.937848 4.766081 4.021485 5.101575 19 H 4.924032 6.002800 5.560751 2.698700 3.721750 16 17 18 19 16 H 0.000000 17 C 2.699078 0.000000 18 H 3.721768 1.080284 0.000000 19 H 2.079593 1.080577 1.800461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1875409 0.7383374 0.6839231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6083281380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000482 -0.000077 0.000487 Rot= 1.000000 0.000007 -0.000072 0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129879059821E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-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=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.02D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.32D-09 Max=8.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000270410 0.000014680 -0.000359682 2 8 -0.000161980 -0.000004883 -0.000087059 3 8 -0.000291770 0.000102167 -0.000263377 4 6 0.000091579 -0.000010924 0.000096612 5 6 0.000039424 -0.000013945 0.000054432 6 1 0.000033154 -0.000008673 0.000006956 7 6 0.000210708 -0.000015333 0.000157039 8 6 -0.000019724 -0.000008501 0.000032505 9 6 0.000057851 0.000009765 0.000079687 10 6 0.000192120 -0.000032960 0.000144301 11 1 -0.000015928 0.000008377 0.000008679 12 1 0.000001221 0.000003426 0.000006808 13 1 0.000028950 -0.000000429 0.000007988 14 6 0.000049039 -0.000015739 0.000053057 15 1 -0.000000282 0.000000722 0.000004315 16 1 0.000007627 -0.000006043 0.000006832 17 6 0.000049957 -0.000011673 0.000040640 18 1 0.000009898 -0.000001428 0.000002713 19 1 -0.000011434 -0.000008608 0.000007553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359682 RMS 0.000100553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026701589 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 14.03477 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.982571 0.232040 -0.826095 2 8 0 -2.109398 1.619797 -0.636674 3 8 0 -1.565490 -0.656449 -1.832961 4 6 0 1.117898 0.716002 0.923842 5 6 0 1.746393 -0.093959 -0.153266 6 1 0 -0.136016 0.601301 2.711826 7 6 0 0.309954 -0.005154 1.922995 8 6 0 1.500216 -1.546693 -0.132680 9 6 0 0.744337 -2.133247 0.815186 10 6 0 0.133753 -1.339681 1.875076 11 1 0 1.959715 -2.126638 -0.934137 12 1 0 0.563561 -3.206764 0.825716 13 1 0 -0.458616 -1.870711 2.618409 14 6 0 2.507084 0.446675 -1.119714 15 1 0 2.963539 -0.132142 -1.909270 16 1 0 2.724064 1.502445 -1.192481 17 6 0 1.259757 2.049320 1.007923 18 1 0 0.801615 2.648817 1.781041 19 1 0 1.835636 2.636679 0.307193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406356 0.000000 3 O 1.406111 2.628352 0.000000 4 C 3.592967 3.696957 4.084624 0.000000 5 C 3.803176 4.247089 3.755841 1.487013 0.000000 6 H 4.007868 4.017962 4.927516 2.186856 3.497942 7 C 3.587399 3.878870 4.248374 1.473480 2.526283 8 C 3.971715 4.828040 3.616910 2.526300 1.473588 9 C 3.965401 4.933258 3.811681 2.875686 2.469962 10 C 3.774316 4.483205 4.135670 2.469659 2.875170 11 H 4.595286 5.539128 3.923826 3.498763 2.187932 12 H 4.586572 5.707800 4.255059 3.962954 3.470886 13 H 4.313769 5.050177 4.744923 3.471028 3.962461 14 C 4.504363 4.787635 4.279190 2.485658 1.343487 15 H 5.076406 5.515748 4.559915 3.486010 2.136925 16 H 4.888823 4.866729 4.844721 2.770756 2.141101 17 C 4.144734 3.773644 4.834649 1.343477 2.485723 18 H 4.515492 3.921508 5.439575 2.137896 3.486685 19 H 4.652455 4.181892 5.195441 2.141123 2.770626 6 7 8 9 10 6 H 0.000000 7 C 1.090380 0.000000 8 C 3.922033 2.831760 0.000000 9 C 3.442385 2.438177 1.346792 0.000000 10 C 2.130807 1.346962 2.437449 1.458055 0.000000 11 H 5.012661 3.922449 1.090783 2.130098 3.441673 12 H 4.306759 3.393913 2.133467 1.088682 2.184465 13 H 2.494722 2.134152 3.392713 2.183492 1.088778 14 C 4.657315 3.780159 2.441625 3.675202 4.218119 15 H 5.612459 4.663035 2.701581 4.043753 4.877203 16 H 4.922980 4.219831 3.452278 4.600902 4.919075 17 C 2.635949 2.441381 3.780225 4.218610 3.674938 18 H 2.436767 2.702858 4.663976 4.878964 4.045121 19 H 3.716508 3.452217 4.219786 4.919470 4.600663 11 12 13 14 15 11 H 0.000000 12 H 2.492589 0.000000 13 H 4.305160 2.458380 0.000000 14 C 2.637421 4.572701 5.304641 0.000000 15 H 2.436505 4.763752 5.935793 1.080176 0.000000 16 H 3.717689 5.560354 6.002543 1.080290 1.800836 17 C 4.658343 5.305120 4.573086 2.941281 4.021401 18 H 5.614120 5.937772 4.766078 4.021496 5.101572 19 H 4.923970 6.002738 5.560744 2.698707 3.721725 16 17 18 19 16 H 0.000000 17 C 2.699083 0.000000 18 H 3.721802 1.080278 0.000000 19 H 2.079618 1.080579 1.800438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1862251 0.7318714 0.6790133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2269370303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000470 -0.000075 0.000488 Rot= 1.000000 0.000006 -0.000074 0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130429336065E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.41D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.26D-09 Max=7.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000225790 0.000006359 -0.000333838 2 8 -0.000155364 -0.000006390 -0.000083729 3 8 -0.000274741 0.000100117 -0.000241017 4 6 0.000083072 -0.000009286 0.000091648 5 6 0.000033409 -0.000013198 0.000050191 6 1 0.000032793 -0.000009272 0.000004481 7 6 0.000199922 -0.000013208 0.000146899 8 6 -0.000026503 -0.000007102 0.000028910 9 6 0.000048464 0.000013062 0.000073690 10 6 0.000181379 -0.000032213 0.000132667 11 1 -0.000016973 0.000009486 0.000009860 12 1 0.000000312 0.000004123 0.000006520 13 1 0.000028380 -0.000000150 0.000005959 14 6 0.000044927 -0.000014497 0.000050118 15 1 -0.000000563 0.000001006 0.000004293 16 1 0.000007138 -0.000006671 0.000006613 17 6 0.000043165 -0.000011416 0.000036404 18 1 0.000009341 -0.000001410 0.000002006 19 1 -0.000012370 -0.000009340 0.000008323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333838 RMS 0.000092757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031791542 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 14.33989 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.989100 0.232790 -0.834996 2 8 0 -2.118630 1.619709 -0.641481 3 8 0 -1.580829 -0.652145 -1.848586 4 6 0 1.124813 0.715056 0.930119 5 6 0 1.749046 -0.094684 -0.149634 6 1 0 -0.113881 0.598706 2.728600 7 6 0 0.325068 -0.006946 1.935232 8 6 0 1.498565 -1.546707 -0.131403 9 6 0 0.747941 -2.133658 0.820380 10 6 0 0.147099 -1.341201 1.886663 11 1 0 1.950957 -2.125841 -0.937484 12 1 0 0.564542 -3.206752 0.829603 13 1 0 -0.439589 -1.872812 2.634069 14 6 0 2.510502 0.445403 -1.115783 15 1 0 2.963966 -0.133246 -1.907186 16 1 0 2.731422 1.500513 -1.186258 17 6 0 1.262821 2.048974 1.010988 18 1 0 0.807915 2.648284 1.786153 19 1 0 1.832001 2.637057 0.305406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406333 0.000000 3 O 1.406115 2.628242 0.000000 4 C 3.611740 3.715946 4.112291 0.000000 5 C 3.814537 4.259105 3.779585 1.487014 0.000000 6 H 4.043458 4.052026 4.966608 2.186878 3.497930 7 C 3.617597 3.906037 4.285558 1.473476 2.526277 8 C 3.978122 4.834302 3.637531 2.526280 1.473582 9 C 3.978911 4.943888 3.839457 2.875630 2.469930 10 C 3.801081 4.504668 4.172843 2.469634 2.875159 11 H 4.593222 5.538800 3.933879 3.498735 2.187938 12 H 4.595914 5.714738 4.278006 3.962901 3.470868 13 H 4.343841 5.074063 4.784000 3.471003 3.962432 14 C 4.513364 4.799252 4.298906 2.485671 1.343485 15 H 5.080987 5.523373 4.574697 3.486029 2.136939 16 H 4.900391 4.882008 4.864990 2.770773 2.141100 17 C 4.157063 3.788025 4.853819 1.343475 2.485705 18 H 4.530820 3.939041 5.459877 2.137894 3.486671 19 H 4.656375 4.187969 5.206337 2.141138 2.770623 6 7 8 9 10 6 H 0.000000 7 C 1.090377 0.000000 8 C 3.922039 2.831773 0.000000 9 C 3.442361 2.438159 1.346788 0.000000 10 C 2.130776 1.346948 2.437475 1.458067 0.000000 11 H 5.012672 3.922465 1.090789 2.130116 3.441710 12 H 4.306734 3.393895 2.133467 1.088693 2.184472 13 H 2.494679 2.134135 3.392731 2.183515 1.088775 14 C 4.657270 3.780136 2.441623 3.675174 4.218093 15 H 5.612433 4.663037 2.701607 4.043765 4.877211 16 H 4.922917 4.219795 3.452276 4.600869 4.919035 17 C 2.636053 2.441396 3.780153 4.218512 3.674905 18 H 2.436942 2.702890 4.663901 4.878861 4.045092 19 H 3.716612 3.452236 4.219700 4.919361 4.600631 11 12 13 14 15 11 H 0.000000 12 H 2.492612 0.000000 13 H 4.305198 2.458409 0.000000 14 C 2.637456 4.572693 5.304578 0.000000 15 H 2.436584 4.763790 5.935763 1.080177 0.000000 16 H 3.717722 5.560343 6.002461 1.080292 1.800828 17 C 4.658235 5.305013 4.573074 2.941310 4.021407 18 H 5.614001 5.937649 4.766083 4.021532 5.101589 19 H 4.923832 6.002612 5.560730 2.698794 3.721758 16 17 18 19 16 H 0.000000 17 C 2.699164 0.000000 18 H 3.721892 1.080274 0.000000 19 H 2.079844 1.080581 1.800414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849991 0.7255785 0.6742157 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8531196182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000457 -0.000072 0.000488 Rot= 1.000000 0.000006 -0.000076 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130940193293E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-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=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000185790 -0.000000380 -0.000310644 2 8 -0.000148742 -0.000008078 -0.000080321 3 8 -0.000258402 0.000098242 -0.000218805 4 6 0.000075037 -0.000007753 0.000086947 5 6 0.000028016 -0.000012618 0.000046204 6 1 0.000032421 -0.000009897 0.000001961 7 6 0.000189502 -0.000011241 0.000136922 8 6 -0.000032132 -0.000005895 0.000025924 9 6 0.000040156 0.000016118 0.000068356 10 6 0.000171208 -0.000031696 0.000121301 11 1 -0.000017862 0.000010583 0.000011139 12 1 -0.000000467 0.000004815 0.000006314 13 1 0.000027838 0.000000112 0.000003932 14 6 0.000041031 -0.000013357 0.000047253 15 1 -0.000000811 0.000001278 0.000004277 16 1 0.000006619 -0.000007324 0.000006382 17 6 0.000036830 -0.000011390 0.000032391 18 1 0.000008804 -0.000001402 0.000001319 19 1 -0.000013258 -0.000010117 0.000009147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310644 RMS 0.000085653 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037630306 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 14.64500 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.994954 0.233501 -0.843743 2 8 0 -2.128150 1.619521 -0.646434 3 8 0 -1.596230 -0.647839 -1.864257 4 6 0 1.131638 0.714132 0.936408 5 6 0 1.751471 -0.095374 -0.146053 6 1 0 -0.091135 0.596035 2.745669 7 6 0 0.340428 -0.008760 1.947614 8 6 0 1.496375 -1.546619 -0.130319 9 6 0 0.751176 -2.133987 0.825456 10 6 0 0.160560 -1.342720 1.898335 11 1 0 1.941305 -2.124870 -0.941180 12 1 0 0.564937 -3.206614 0.833282 13 1 0 -0.420210 -1.874956 2.649903 14 6 0 2.513858 0.444108 -1.111800 15 1 0 2.964236 -0.134361 -1.905098 16 1 0 2.738981 1.498493 -1.179836 17 6 0 1.265587 2.048656 1.013982 18 1 0 0.814015 2.647770 1.791240 19 1 0 1.827781 2.637478 0.303430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406316 0.000000 3 O 1.406126 2.628109 0.000000 4 C 3.629810 3.735149 4.140043 0.000000 5 C 3.825001 4.271149 3.803229 1.487016 0.000000 6 H 4.079196 4.086970 5.006392 2.186903 3.497900 7 C 3.647517 3.933734 4.323128 1.473473 2.526259 8 C 3.983362 4.840248 3.657670 2.526250 1.473578 9 C 3.991548 4.954373 3.866977 2.875560 2.469891 10 C 3.827493 4.526469 4.210258 2.469603 2.875134 11 H 4.589721 5.537852 3.943075 3.498690 2.187948 12 H 4.604329 5.721352 4.300545 3.962832 3.470846 13 H 4.373897 5.098458 4.823534 3.470977 3.962383 14 C 4.521681 4.811071 4.318723 2.485680 1.343482 15 H 5.084816 5.531070 4.589463 3.486045 2.136951 16 H 4.911548 4.897768 4.885614 2.770787 2.141096 17 C 4.168579 3.802445 4.872919 1.343471 2.485685 18 H 4.545562 3.956752 5.480235 2.137891 3.486656 19 H 4.659229 4.193789 5.216898 2.141153 2.770621 6 7 8 9 10 6 H 0.000000 7 C 1.090374 0.000000 8 C 3.922049 2.831790 0.000000 9 C 3.442344 2.438144 1.346785 0.000000 10 C 2.130751 1.346934 2.437502 1.458081 0.000000 11 H 5.012684 3.922482 1.090794 2.130139 3.441752 12 H 4.306716 3.393879 2.133469 1.088703 2.184482 13 H 2.494647 2.134121 3.392748 2.183541 1.088772 14 C 4.657160 3.780067 2.441633 3.675131 4.218019 15 H 5.612344 4.662996 2.701653 4.043768 4.877175 16 H 4.922761 4.219693 3.452283 4.600812 4.918931 17 C 2.636198 2.441423 3.780038 4.218372 3.674860 18 H 2.437180 2.702941 4.663787 4.878718 4.045057 19 H 3.716754 3.452265 4.219554 4.919194 4.600579 11 12 13 14 15 11 H 0.000000 12 H 2.492644 0.000000 13 H 4.305240 2.458443 0.000000 14 C 2.637532 4.572681 5.304454 0.000000 15 H 2.436729 4.763832 5.935670 1.080180 0.000000 16 H 3.717795 5.560318 6.002295 1.080294 1.800821 17 C 4.658065 5.304849 4.573061 2.941378 4.021442 18 H 5.613822 5.937469 4.766096 4.021596 5.101629 19 H 4.923607 6.002411 5.560707 2.698973 3.721857 16 17 18 19 16 H 0.000000 17 C 2.699334 0.000000 18 H 3.722046 1.080271 0.000000 19 H 2.080301 1.080582 1.800390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838724 0.7194585 0.6695296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4872088733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS IRC.chk" B after Tr= 0.000443 -0.000071 0.000487 Rot= 1.000000 0.000005 -0.000077 0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131414232777E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=7.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000150568 -0.000005400 -0.000289880 2 8 -0.000142062 -0.000010003 -0.000076888 3 8 -0.000242500 0.000096312 -0.000196952 4 6 0.000067482 -0.000006318 0.000082530 5 6 0.000023210 -0.000012179 0.000042456 6 1 0.000032036 -0.000010532 -0.000000572 7 6 0.000179504 -0.000009429 0.000127155 8 6 -0.000036723 -0.000004874 0.000023498 9 6 0.000032866 0.000018951 0.000063621 10 6 0.000161617 -0.000031381 0.000110264 11 1 -0.000018619 0.000011666 0.000012495 12 1 -0.000001132 0.000005503 0.000006175 13 1 0.000027328 0.000000359 0.000001914 14 6 0.000037339 -0.000012303 0.000044472 15 1 -0.000001030 0.000001542 0.000004267 16 1 0.000006072 -0.000007995 0.000006135 17 6 0.000030982 -0.000011584 0.000028626 18 1 0.000008300 -0.000001402 0.000000664 19 1 -0.000014101 -0.000010934 0.000010019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289880 RMS 0.000079199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044206243 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 14.95011 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009536 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02268 -14.95011 2 -0.02263 -14.64500 3 -0.02258 -14.33989 4 -0.02252 -14.03477 5 -0.02246 -13.72966 6 -0.02240 -13.42455 7 -0.02233 -13.11944 8 -0.02226 -12.81433 9 -0.02218 -12.50921 10 -0.02209 -12.20410 11 -0.02200 -11.89898 12 -0.02191 -11.59387 13 -0.02180 -11.28876 14 -0.02169 -10.98364 15 -0.02157 -10.67853 16 -0.02145 -10.37342 17 -0.02131 -10.06830 18 -0.02116 -9.76319 19 -0.02100 -9.45808 20 -0.02083 -9.15296 21 -0.02064 -8.84784 22 -0.02044 -8.54272 23 -0.02022 -8.23760 24 -0.01999 -7.93247 25 -0.01973 -7.62735 26 -0.01944 -7.32223 27 -0.01913 -7.01712 28 -0.01880 -6.71201 29 -0.01843 -6.40691 30 -0.01803 -6.10181 31 -0.01760 -5.79672 32 -0.01712 -5.49163 33 -0.01660 -5.18654 34 -0.01603 -4.88144 35 -0.01540 -4.57634 36 -0.01472 -4.27123 37 -0.01397 -3.96611 38 -0.01315 -3.66099 39 -0.01225 -3.35586 40 -0.01128 -3.05073 41 -0.01022 -2.74561 42 -0.00907 -2.44049 43 -0.00785 -2.13538 44 -0.00655 -1.83027 45 -0.00519 -1.52519 46 -0.00382 -1.22012 47 -0.00247 -0.91506 48 -0.00127 -0.61003 49 -0.00037 -0.30504 50 0.00000 0.00000 51 -0.00045 0.30508 52 -0.00197 0.61013 53 -0.00466 0.91522 54 -0.00842 1.22031 55 -0.01294 1.52540 56 -0.01780 1.83045 57 -0.02257 2.13540 58 -0.02687 2.44011 59 -0.03050 2.74444 60 -0.03343 3.04855 61 -0.03571 3.35271 62 -0.03743 3.65657 63 -0.03869 3.95993 64 -0.03963 4.26349 65 -0.04034 4.56755 66 -0.04089 4.87194 67 -0.04131 5.17656 68 -0.04160 5.48134 69 -0.04179 5.78603 70 -0.04188 6.08726 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.994954 0.233501 -0.843743 2 8 0 -2.128150 1.619521 -0.646434 3 8 0 -1.596230 -0.647839 -1.864257 4 6 0 1.131638 0.714132 0.936408 5 6 0 1.751471 -0.095374 -0.146053 6 1 0 -0.091135 0.596035 2.745669 7 6 0 0.340428 -0.008760 1.947614 8 6 0 1.496375 -1.546619 -0.130319 9 6 0 0.751176 -2.133987 0.825456 10 6 0 0.160560 -1.342720 1.898335 11 1 0 1.941305 -2.124870 -0.941180 12 1 0 0.564937 -3.206614 0.833282 13 1 0 -0.420210 -1.874956 2.649903 14 6 0 2.513858 0.444108 -1.111800 15 1 0 2.964236 -0.134361 -1.905098 16 1 0 2.738981 1.498493 -1.179836 17 6 0 1.265587 2.048656 1.013982 18 1 0 0.814015 2.647770 1.791240 19 1 0 1.827781 2.637478 0.303430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406316 0.000000 3 O 1.406126 2.628109 0.000000 4 C 3.629810 3.735149 4.140043 0.000000 5 C 3.825001 4.271149 3.803229 1.487016 0.000000 6 H 4.079196 4.086970 5.006392 2.186903 3.497900 7 C 3.647517 3.933734 4.323128 1.473473 2.526259 8 C 3.983362 4.840248 3.657670 2.526250 1.473578 9 C 3.991548 4.954373 3.866977 2.875560 2.469891 10 C 3.827493 4.526469 4.210258 2.469603 2.875134 11 H 4.589721 5.537852 3.943075 3.498690 2.187948 12 H 4.604329 5.721352 4.300545 3.962832 3.470846 13 H 4.373897 5.098458 4.823534 3.470977 3.962383 14 C 4.521681 4.811071 4.318723 2.485680 1.343482 15 H 5.084816 5.531070 4.589463 3.486045 2.136951 16 H 4.911548 4.897768 4.885614 2.770787 2.141096 17 C 4.168579 3.802445 4.872919 1.343471 2.485685 18 H 4.545562 3.956752 5.480235 2.137891 3.486656 19 H 4.659229 4.193789 5.216898 2.141153 2.770621 6 7 8 9 10 6 H 0.000000 7 C 1.090374 0.000000 8 C 3.922049 2.831790 0.000000 9 C 3.442344 2.438144 1.346785 0.000000 10 C 2.130751 1.346934 2.437502 1.458081 0.000000 11 H 5.012684 3.922482 1.090794 2.130139 3.441752 12 H 4.306716 3.393879 2.133469 1.088703 2.184482 13 H 2.494647 2.134121 3.392748 2.183541 1.088772 14 C 4.657160 3.780067 2.441633 3.675131 4.218019 15 H 5.612344 4.662996 2.701653 4.043768 4.877175 16 H 4.922761 4.219693 3.452283 4.600812 4.918931 17 C 2.636198 2.441423 3.780038 4.218372 3.674860 18 H 2.437180 2.702941 4.663787 4.878718 4.045057 19 H 3.716754 3.452265 4.219554 4.919194 4.600579 11 12 13 14 15 11 H 0.000000 12 H 2.492644 0.000000 13 H 4.305240 2.458443 0.000000 14 C 2.637532 4.572681 5.304454 0.000000 15 H 2.436729 4.763832 5.935670 1.080180 0.000000 16 H 3.717795 5.560318 6.002295 1.080294 1.800821 17 C 4.658065 5.304849 4.573061 2.941378 4.021442 18 H 5.613822 5.937469 4.766096 4.021596 5.101629 19 H 4.923607 6.002411 5.560707 2.698973 3.721857 16 17 18 19 16 H 0.000000 17 C 2.699334 0.000000 18 H 3.722046 1.080271 0.000000 19 H 2.080301 1.080582 1.800390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838724 0.7194585 0.6695296 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18791 -1.11979 -1.09016 -1.01293 -0.99034 Alpha occ. eigenvalues -- -0.90308 -0.83645 -0.76737 -0.73636 -0.71973 Alpha occ. eigenvalues -- -0.62902 -0.60539 -0.59213 -0.56052 -0.54537 Alpha occ. eigenvalues -- -0.54082 -0.52826 -0.52407 -0.50572 -0.49315 Alpha occ. eigenvalues -- -0.48686 -0.44855 -0.44073 -0.44008 -0.42681 Alpha occ. eigenvalues -- -0.40082 -0.39845 -0.35217 -0.31891 Alpha virt. eigenvalues -- -0.02848 -0.01375 0.01563 0.03732 0.03872 Alpha virt. eigenvalues -- 0.09391 0.11306 0.13991 0.14255 0.15367 Alpha virt. eigenvalues -- 0.16714 0.18830 0.19675 0.19810 0.21133 Alpha virt. eigenvalues -- 0.21482 0.21774 0.21930 0.22186 0.22397 Alpha virt. eigenvalues -- 0.22759 0.22830 0.23975 0.30625 0.31411 Alpha virt. eigenvalues -- 0.31741 0.32912 0.35496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.859343 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.572104 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.569307 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.960383 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.952997 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847358 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.177487 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.152248 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.152300 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.142626 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846277 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850906 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853948 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.352675 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841813 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841590 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.343641 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841904 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841094 Mulliken charges: 1 1 S 1.140657 2 O -0.572104 3 O -0.569307 4 C 0.039617 5 C 0.047003 6 H 0.152642 7 C -0.177487 8 C -0.152248 9 C -0.152300 10 C -0.142626 11 H 0.153723 12 H 0.149094 13 H 0.146052 14 C -0.352675 15 H 0.158187 16 H 0.158410 17 C -0.343641 18 H 0.158096 19 H 0.158906 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.140657 2 O -0.572104 3 O -0.569307 4 C 0.039617 5 C 0.047003 7 C -0.024844 8 C 0.001475 9 C -0.003205 10 C 0.003426 14 C -0.036078 17 C -0.026639 APT charges: 1 1 S 1.140657 2 O -0.572104 3 O -0.569307 4 C 0.039617 5 C 0.047003 6 H 0.152642 7 C -0.177487 8 C -0.152248 9 C -0.152300 10 C -0.142626 11 H 0.153723 12 H 0.149094 13 H 0.146052 14 C -0.352675 15 H 0.158187 16 H 0.158410 17 C -0.343641 18 H 0.158096 19 H 0.158906 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.140657 2 O -0.572104 3 O -0.569307 4 C 0.039617 5 C 0.047003 7 C -0.024844 8 C 0.001475 9 C -0.003205 10 C 0.003426 14 C -0.036078 17 C -0.026639 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3201 Y= -0.2606 Z= 1.5563 Tot= 1.6101 N-N= 3.274872088733D+02 E-N=-5.836206968714D+02 KE=-3.417609268642D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.968 4.595 123.805 -33.584 14.493 67.070 This type of calculation cannot be archived. ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 18 minutes 12.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 20:09:03 2017.