Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1120. 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 10-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1 _frzoptPM6_opt+freqPM6att2_IRCPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=600,recorrect=never,calcall,phase=(17,19)) pm6 geom=c onnectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=600,44=3,57=2,71=1,101=17,102=19,131=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=600,44=3,71=1,101=17,102=19,131=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=600,44=3,71=1,101=17,102=19,131=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; -------------------------------------------- ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6 -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.27058 0.0979 1.45625 H -0.82175 0.69976 2.17947 C -0.21691 -1.28226 1.58586 H -0.74707 -1.78306 2.39651 C 0.39516 -2.05539 0.57801 H 0.3318 -3.13772 0.60154 C 0.90451 -1.39144 -0.53548 H 1.19698 -1.94111 -1.43222 C 1.42009 -0.00356 -0.38971 C 0.77551 0.80112 0.68177 C 1.11538 2.06914 0.95724 H 0.64493 2.65369 1.73406 H 1.87834 2.61437 0.4223 C 2.40621 0.44637 -1.17755 H 2.82577 1.44005 -1.09796 H 2.86267 -0.14485 -1.95848 S -1.62002 0.12207 -0.43782 O -1.8842 1.51013 -0.63236 O -0.79425 -0.81582 -1.21494 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 = 600 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. 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 6 0 -0.270575 0.097895 1.456253 2 1 0 -0.821746 0.699763 2.179473 3 6 0 -0.216913 -1.282264 1.585855 4 1 0 -0.747070 -1.783059 2.396505 5 6 0 0.395159 -2.055389 0.578008 6 1 0 0.331804 -3.137720 0.601535 7 6 0 0.904511 -1.391435 -0.535477 8 1 0 1.196981 -1.941108 -1.432224 9 6 0 1.420091 -0.003555 -0.389708 10 6 0 0.775511 0.801118 0.681768 11 6 0 1.115379 2.069137 0.957236 12 1 0 0.644930 2.653691 1.734057 13 1 0 1.878339 2.614371 0.422302 14 6 0 2.406207 0.446370 -1.177551 15 1 0 2.825768 1.440052 -1.097961 16 1 0 2.862674 -0.144845 -1.958476 17 16 0 -1.620020 0.122071 -0.437821 18 8 0 -1.884196 1.510127 -0.632355 19 8 0 -0.794251 -0.815819 -1.214942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090450 0.000000 3 C 1.387269 2.155606 0.000000 4 H 2.156179 2.493408 1.090420 0.000000 5 C 2.418915 3.411218 1.410004 2.164667 0.000000 6 H 3.400383 4.306604 2.170874 2.494192 1.084439 7 C 2.750622 3.837190 2.401991 3.387862 1.392883 8 H 3.828127 4.908545 3.397348 4.296915 2.167259 9 C 2.505238 3.481549 2.866658 3.952999 2.489374 10 C 1.479407 2.191945 2.478459 3.454931 2.883586 11 C 2.460829 2.668614 3.660881 4.514380 4.204075 12 H 2.728996 2.483419 4.031932 4.696941 4.855334 13 H 3.466920 3.747510 4.574680 5.488865 4.902114 14 C 3.771408 4.664065 4.183939 5.261880 3.658565 15 H 4.232344 4.959230 4.885876 5.946840 4.575461 16 H 4.640748 5.604546 4.831134 5.888961 4.021512 17 S 2.325748 2.796640 2.834807 3.524907 3.135951 18 O 2.993402 3.113176 3.936716 4.616505 4.401516 19 O 2.871305 3.717499 2.897474 3.739028 2.483123 6 7 8 9 10 6 H 0.000000 7 C 2.161088 0.000000 8 H 2.513282 1.091712 0.000000 9 C 3.462647 1.487710 2.211499 0.000000 10 C 3.964563 2.511098 3.488037 1.486958 0.000000 11 C 5.277487 3.774681 4.668859 2.490614 1.341367 12 H 5.909407 4.645558 5.607341 3.488869 2.134570 13 H 5.959064 4.232276 4.965471 2.779008 2.138092 14 C 4.507105 2.458633 2.688334 1.339983 2.498416 15 H 5.483078 3.467699 3.767880 2.135779 2.789126 16 H 4.681481 2.722740 2.505601 2.135894 3.495995 17 S 3.939050 2.945080 3.630570 3.043086 2.730046 18 O 5.294868 4.025585 4.695153 3.642585 3.050189 19 O 3.155759 1.918019 2.297497 2.498819 2.945530 11 12 13 14 15 11 C 0.000000 12 H 1.080035 0.000000 13 H 1.079603 1.800984 0.000000 14 C 2.976059 4.056085 2.745615 0.000000 15 H 2.746819 3.774824 2.141926 1.081559 0.000000 16 H 4.056616 5.136632 3.774956 1.080621 1.803814 17 S 3.635885 4.031892 4.380626 4.106443 4.683790 18 O 3.440457 3.647482 4.060582 4.453805 4.733441 19 O 4.085097 4.775493 4.646451 3.440560 4.266987 16 17 18 19 16 H 0.000000 17 S 4.741116 0.000000 18 O 5.199068 1.426300 0.000000 19 O 3.791589 1.471547 2.633897 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): 1.2957007 1.1015640 0.9363164 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 349.5542614601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953542708356E-02 A.U. after 22 cycles NFock= 21 Conv=0.31D-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=9.95D-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=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-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=7.71D-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=6.11D-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 -- -1.16840 -1.10719 -1.07130 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74854 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60733 -0.60121 -0.58670 -0.54653 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51866 -0.51035 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44348 -0.43330 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35010 -0.30769 Alpha virt. eigenvalues -- -0.03078 -0.01503 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08417 0.10161 0.13393 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17304 0.18840 0.19593 0.20802 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21973 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27507 0.28505 Alpha virt. eigenvalues -- 0.29045 0.29774 0.32661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.345812 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.832223 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.005653 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.863388 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.339775 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833271 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.877248 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856822 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.021804 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.930448 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.357974 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838979 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841051 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319900 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838871 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843401 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830057 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612454 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.610868 Mulliken charges: 1 1 C -0.345812 2 H 0.167777 3 C -0.005653 4 H 0.136612 5 C -0.339775 6 H 0.166729 7 C 0.122752 8 H 0.143178 9 C -0.021804 10 C 0.069552 11 C -0.357974 12 H 0.161021 13 H 0.158949 14 C -0.319900 15 H 0.161129 16 H 0.156599 17 S 1.169943 18 O -0.612454 19 O -0.610868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.178036 3 C 0.130959 5 C -0.173046 7 C 0.265930 9 C -0.021804 10 C 0.069552 11 C -0.038005 14 C -0.002172 17 S 1.169943 18 O -0.612454 19 O -0.610868 APT charges: 1 1 C -0.345812 2 H 0.167777 3 C -0.005653 4 H 0.136612 5 C -0.339775 6 H 0.166729 7 C 0.122752 8 H 0.143178 9 C -0.021804 10 C 0.069552 11 C -0.357974 12 H 0.161021 13 H 0.158949 14 C -0.319900 15 H 0.161129 16 H 0.156599 17 S 1.169943 18 O -0.612454 19 O -0.610868 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.178036 3 C 0.130959 5 C -0.173046 7 C 0.265930 9 C -0.021804 10 C 0.069552 11 C -0.038005 14 C -0.002172 17 S 1.169943 18 O -0.612454 19 O -0.610868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6174 Y= -1.0778 Z= 1.4851 Tot= 1.9361 N-N= 3.495542614601D+02 E-N=-6.274424907769D+02 KE=-3.453923392470D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.795 -17.949 123.277 -17.785 5.502 75.195 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 6 -0.000018319 0.000003119 0.000012255 2 1 0.000001064 -0.000005433 0.000009161 3 6 -0.000001377 0.000000137 -0.000010048 4 1 0.000002618 0.000000434 0.000001220 5 6 0.000005532 0.000006410 -0.000002981 6 1 -0.000001378 0.000000267 -0.000000514 7 6 -0.000007357 0.000007193 -0.000004594 8 1 0.000000321 0.000001811 0.000000547 9 6 -0.000019888 -0.000019320 -0.000011973 10 6 0.000021089 -0.000012803 0.000016292 11 6 0.000003731 0.000016482 -0.000008359 12 1 0.000000422 0.000000383 0.000001573 13 1 -0.000001027 0.000000908 -0.000001164 14 6 -0.000006606 -0.000000759 0.000003489 15 1 -0.000001080 0.000001230 -0.000000836 16 1 0.000000682 -0.000000915 0.000000227 17 16 0.000009543 -0.000021966 -0.000003507 18 8 -0.000004685 0.000015080 -0.000012829 19 8 0.000016715 0.000007740 0.000012041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021966 RMS 0.000009011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 17 19 0 0 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 6 0 -0.235500 0.103017 1.457674 2 1 0 -0.779500 0.701309 2.189212 3 6 0 -0.167915 -1.283474 1.599952 4 1 0 -0.687616 -1.777360 2.421693 5 6 0 0.439281 -2.051920 0.598179 6 1 0 0.394538 -3.134888 0.622064 7 6 0 0.928539 -1.379131 -0.531775 8 1 0 1.228710 -1.934503 -1.423204 9 6 0 1.466906 0.000792 -0.374198 10 6 0 0.822880 0.804476 0.698225 11 6 0 1.163915 2.071725 0.974836 12 1 0 0.692094 2.656479 1.750575 13 1 0 1.928915 2.616137 0.442318 14 6 0 2.455041 0.447725 -1.160456 15 1 0 2.879645 1.439229 -1.076553 16 1 0 2.908857 -0.142702 -1.943542 17 16 0 -1.568439 0.123544 -0.414485 18 8 0 -1.833958 1.512083 -0.616060 19 8 0 -0.727119 -0.820333 -1.190964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090430 0.000000 3 C 1.395410 2.158849 0.000000 4 H 2.160917 2.491243 1.090537 0.000000 5 C 2.416157 3.405449 1.400980 2.161130 0.000000 6 H 3.402826 4.307056 2.168030 2.500521 1.084155 7 C 2.740375 3.827453 2.399088 3.390210 1.403145 8 H 3.820321 4.902036 3.393210 4.298864 2.173240 9 C 2.502876 3.479675 2.866923 3.952315 2.493021 10 C 1.479519 2.191189 2.480792 3.452220 2.883775 11 C 2.463190 2.670133 3.663592 4.509658 4.203737 12 H 2.732469 2.486097 4.035534 4.691794 4.853962 13 H 3.468632 3.748829 4.576438 5.483336 4.902454 14 C 3.769939 4.663350 4.182918 5.259191 3.661190 15 H 4.232245 4.959747 4.885123 5.942182 4.576923 16 H 4.638494 5.603212 4.829517 5.887444 4.025452 17 S 2.298288 2.781272 2.828273 3.526074 3.128750 18 O 2.973367 3.104640 3.937201 4.621957 4.398194 19 O 2.847726 3.707253 2.883821 3.737480 2.465427 6 7 8 9 10 6 H 0.000000 7 C 2.167761 0.000000 8 H 2.513938 1.092330 0.000000 9 C 3.460491 1.489582 2.214162 0.000000 10 C 3.963316 2.508426 3.488146 1.486865 0.000000 11 C 5.274960 3.772755 4.669545 2.490072 1.341170 12 H 5.907792 4.642324 5.606955 3.488219 2.134118 13 H 5.954906 4.232230 4.967774 2.778521 2.137970 14 C 4.500907 2.462285 2.692199 1.339538 2.499183 15 H 5.475729 3.470843 3.771978 2.135003 2.789808 16 H 4.675180 2.728277 2.510815 2.136036 3.496766 17 S 3.942727 2.916623 3.616229 3.038093 2.724004 18 O 5.300329 3.999702 4.680852 3.638434 3.047433 19 O 3.146801 1.867616 2.262870 2.480947 2.934542 11 12 13 14 15 11 C 0.000000 12 H 1.079965 0.000000 13 H 1.079437 1.800803 0.000000 14 C 2.977222 4.057177 2.747308 0.000000 15 H 2.748086 3.776206 2.143821 1.081854 0.000000 16 H 4.057762 5.137699 3.776745 1.080637 1.804170 17 S 3.631994 4.026568 4.379339 4.104870 4.685596 18 O 3.439680 3.645757 4.061812 4.452498 4.736604 19 O 4.078075 4.770224 4.640199 3.425645 4.257636 16 17 18 19 16 H 0.000000 17 S 4.738679 0.000000 18 O 5.195653 1.427996 0.000000 19 O 3.774371 1.483793 2.644952 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): 1.2980643 1.1072825 0.9393361 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 349.8871391808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.090640 0.004588 0.031550 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907799848625E-02 A.U. after 16 cycles NFock= 15 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=1.40D-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=1.46D-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=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.12D-06 Max=9.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-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=6.26D-09 Max=6.87D-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 6 -0.002886799 0.001040324 -0.003494158 2 1 -0.000058135 -0.000031151 -0.000083273 3 6 0.000256931 -0.001361290 -0.000547203 4 1 0.000281871 0.000108740 0.000124582 5 6 -0.001040021 0.000022021 0.001263755 6 1 0.000316004 0.000081545 0.000071528 7 6 -0.005366482 0.002578983 -0.003270242 8 1 -0.000170534 0.000033942 -0.000099716 9 6 -0.000040129 0.000329760 -0.000224614 10 6 0.000000236 0.000178064 0.000070529 11 6 0.000120120 0.000026836 0.000173458 12 1 -0.000010809 0.000006783 0.000001544 13 1 0.000037398 -0.000006134 0.000046728 14 6 0.000143387 -0.000217184 0.000120870 15 1 0.000084892 -0.000063598 0.000066763 16 1 -0.000027659 -0.000002886 -0.000019581 17 16 0.001639170 -0.000061547 0.004304847 18 8 0.000635685 -0.000010914 -0.000093649 19 8 0.006084875 -0.002652293 0.001587832 ------------------------------------------------------------------- Cartesian Forces: Max 0.006084875 RMS 0.001575582 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 = 0.000006224 at pt 44 Maximum DWI gradient std dev = 0.035520795 at pt 38 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 6 0 -0.247957 0.106230 1.442467 2 1 0 -0.782828 0.700130 2.184294 3 6 0 -0.166837 -1.288066 1.597576 4 1 0 -0.675058 -1.773659 2.431173 5 6 0 0.435200 -2.051244 0.602611 6 1 0 0.410850 -3.134451 0.626150 7 6 0 0.904744 -1.368668 -0.545032 8 1 0 1.217362 -1.931650 -1.428483 9 6 0 1.466638 0.002431 -0.374826 10 6 0 0.823053 0.805163 0.698553 11 6 0 1.164515 2.071972 0.975520 12 1 0 0.691473 2.656905 1.750301 13 1 0 1.930761 2.615920 0.444649 14 6 0 2.455848 0.446930 -1.160136 15 1 0 2.884314 1.436775 -1.072943 16 1 0 2.907462 -0.142750 -1.945076 17 16 0 -1.565576 0.123106 -0.407653 18 8 0 -1.831942 1.512270 -0.616395 19 8 0 -0.707568 -0.828520 -1.185473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090463 0.000000 3 C 1.405240 2.162546 0.000000 4 H 2.166550 2.488412 1.090400 0.000000 5 C 2.413867 3.399319 1.390987 2.157166 0.000000 6 H 3.406231 4.307747 2.164839 2.507800 1.083736 7 C 2.730237 3.817989 2.396988 3.393758 1.415439 8 H 3.813459 4.896854 3.389283 4.301530 2.179776 9 C 2.500634 3.477927 2.867751 3.951581 2.497364 10 C 1.479520 2.190277 2.483895 3.449150 2.884215 11 C 2.465210 2.671185 3.667330 4.504645 4.203792 12 H 2.735550 2.488149 4.040151 4.686245 4.852786 13 H 3.470015 3.749691 4.579331 5.477680 4.903476 14 C 3.768313 4.662439 4.182543 5.256528 3.664856 15 H 4.231875 4.959856 4.885280 5.937579 4.579511 16 H 4.636174 5.601819 4.828400 5.886074 4.030526 17 S 2.271420 2.768365 2.822910 3.528410 3.122744 18 O 2.953789 3.099043 3.939051 4.628540 4.395968 19 O 2.826848 3.701049 2.872096 3.738245 2.449126 6 7 8 9 10 6 H 0.000000 7 C 2.175681 0.000000 8 H 2.513704 1.093236 0.000000 9 C 3.457841 1.491511 2.216528 0.000000 10 C 3.961781 2.505737 3.488539 1.486851 0.000000 11 C 5.272277 3.770618 4.670226 2.489521 1.340936 12 H 5.906121 4.638887 5.606787 3.487590 2.133643 13 H 5.950616 4.231917 4.969704 2.777999 2.137832 14 C 4.494343 2.465901 2.695088 1.338965 2.499815 15 H 5.468185 3.473888 3.775106 2.134131 2.790328 16 H 4.668463 2.733839 2.514651 2.136056 3.497438 17 S 3.947997 2.889073 3.606779 3.034792 2.719273 18 O 5.307169 3.974209 4.671008 3.635739 3.045995 19 O 3.138495 1.816996 2.231884 2.464711 2.925966 11 12 13 14 15 11 C 0.000000 12 H 1.079908 0.000000 13 H 1.079276 1.800622 0.000000 14 C 2.978142 4.058035 2.748740 0.000000 15 H 2.749070 3.777297 2.145398 1.082118 0.000000 16 H 4.058663 5.138530 3.778226 1.080652 1.804454 17 S 3.628312 4.021340 4.377775 4.104015 4.687202 18 O 3.438926 3.644045 4.062240 4.451488 4.738903 19 O 4.072768 4.766998 4.634895 3.410956 4.248040 16 17 18 19 16 H 0.000000 17 S 4.737342 0.000000 18 O 5.192921 1.429790 0.000000 19 O 3.757089 1.498923 2.658451 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): 1.2997875 1.1123641 0.9418703 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 350.1651139436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000199 0.000030 0.000090 Rot= 1.000000 0.000020 -0.000044 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.754652267926E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-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=9.85D-05 Max=1.18D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.64D-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=6.43D-09 Max=7.01D-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 6 -0.006396813 0.001864518 -0.007833253 2 1 -0.000145859 -0.000058447 -0.000226242 3 6 0.000410560 -0.002488731 -0.000959784 4 1 0.000599335 0.000213260 0.000353347 5 6 -0.002052654 0.000092012 0.002278087 6 1 0.000726116 0.000101756 0.000169683 7 6 -0.012129147 0.005476343 -0.006919804 8 1 -0.000438869 0.000117933 -0.000188532 9 6 -0.000034951 0.000797878 -0.000346354 10 6 0.000120360 0.000387506 0.000143351 11 6 0.000276832 0.000079123 0.000375473 12 1 -0.000030831 0.000022812 -0.000008969 13 1 0.000087387 -0.000009400 0.000097196 14 6 0.000391306 -0.000410479 0.000202313 15 1 0.000196548 -0.000120163 0.000147683 16 1 -0.000065594 0.000000562 -0.000058024 17 16 0.003613863 -0.000306004 0.009627099 18 8 0.001394645 0.000120090 -0.000205209 19 8 0.013477766 -0.005880567 0.003351940 ------------------------------------------------------------------- Cartesian Forces: Max 0.013477766 RMS 0.003468627 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 = 0.000004238 at pt 70 Maximum DWI gradient std dev = 0.011257516 at pt 14 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 0.61012 # 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 6 0 -0.260359 0.109620 1.427210 2 1 0 -0.786104 0.699056 2.179288 3 6 0 -0.165943 -1.292746 1.595562 4 1 0 -0.661981 -1.769566 2.441067 5 6 0 0.431217 -2.050814 0.607055 6 1 0 0.427873 -3.133865 0.630218 7 6 0 0.881125 -1.358118 -0.558284 8 1 0 1.207579 -1.929064 -1.432919 9 6 0 1.466625 0.003981 -0.375345 10 6 0 0.823403 0.805841 0.698873 11 6 0 1.165080 2.072195 0.976225 12 1 0 0.690759 2.657394 1.749971 13 1 0 1.932592 2.615705 0.446921 14 6 0 2.456666 0.446186 -1.159803 15 1 0 2.888844 1.434394 -1.069608 16 1 0 2.906054 -0.142769 -1.946572 17 16 0 -1.563013 0.122848 -0.400589 18 8 0 -1.829943 1.512618 -0.616708 19 8 0 -0.687979 -0.837160 -1.180869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090625 0.000000 3 C 1.415587 2.166243 0.000000 4 H 2.172682 2.485564 1.090087 0.000000 5 C 2.412138 3.393461 1.381454 2.153552 0.000000 6 H 3.410141 4.308671 2.161996 2.515605 1.083303 7 C 2.720189 3.808664 2.395763 3.398025 1.428377 8 H 3.806759 4.891812 3.385729 4.304470 2.186104 9 C 2.498568 3.476215 2.869017 3.950774 2.501872 10 C 1.479776 2.189416 2.487352 3.445914 2.884912 11 C 2.467177 2.672076 3.671243 4.499226 4.204051 12 H 2.738603 2.490086 4.044920 4.680330 4.851891 13 H 3.471377 3.750460 4.582490 5.471657 4.904709 14 C 3.766715 4.661441 4.182583 5.253740 3.668684 15 H 4.231619 4.959969 4.885913 5.932837 4.582336 16 H 4.633819 5.600306 4.827663 5.884617 4.035649 17 S 2.244534 2.755244 2.817859 3.531020 3.117228 18 O 2.934212 3.093393 3.941205 4.635392 4.394143 19 O 2.807371 3.695977 2.861581 3.740117 2.433563 6 7 8 9 10 6 H 0.000000 7 C 2.184319 0.000000 8 H 2.513169 1.094321 0.000000 9 C 3.454887 1.493851 2.218610 0.000000 10 C 3.960106 2.503297 3.488816 1.486829 0.000000 11 C 5.269369 3.768607 4.670745 2.489012 1.340642 12 H 5.904374 4.635581 5.606557 3.487052 2.133225 13 H 5.946035 4.231701 4.971355 2.777471 2.137613 14 C 4.487420 2.469751 2.697522 1.338320 2.500316 15 H 5.460290 3.477141 3.777763 2.133257 2.790816 16 H 4.661317 2.739481 2.517838 2.135941 3.497954 17 S 3.953779 2.862156 3.598921 3.032074 2.714825 18 O 5.314354 3.948978 4.662394 3.633401 3.044755 19 O 3.130497 1.766662 2.202028 2.449226 2.918417 11 12 13 14 15 11 C 0.000000 12 H 1.079871 0.000000 13 H 1.079185 1.800507 0.000000 14 C 2.979046 4.058898 2.750096 0.000000 15 H 2.750197 3.778535 2.147038 1.082343 0.000000 16 H 4.059532 5.139346 3.779632 1.080659 1.804662 17 S 3.624646 4.016007 4.376284 4.103508 4.689005 18 O 3.438129 3.642200 4.062607 4.450534 4.741117 19 O 4.068320 4.764729 4.630267 3.396500 4.238632 16 17 18 19 16 H 0.000000 17 S 4.736368 0.000000 18 O 5.190233 1.431579 0.000000 19 O 3.739727 1.515301 2.672792 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): 1.3012844 1.1171361 0.9441857 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 350.4226871872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000226 0.000034 0.000099 Rot= 1.000000 0.000025 -0.000044 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.483778238231E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-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=9.62D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-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=8.79D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.93D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.88D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.44D-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 6 -0.009974280 0.002675649 -0.012248349 2 1 -0.000237677 -0.000080561 -0.000358910 3 6 0.000446494 -0.003517981 -0.001211337 4 1 0.000947124 0.000337532 0.000618333 5 6 -0.002948227 0.000103802 0.003176933 6 1 0.001179321 0.000127521 0.000265002 7 6 -0.018858843 0.008379099 -0.010474029 8 1 -0.000615048 0.000180731 -0.000245312 9 6 0.000047597 0.001200721 -0.000427711 10 6 0.000356668 0.000572888 0.000221611 11 6 0.000428480 0.000143403 0.000593272 12 1 -0.000054597 0.000041718 -0.000020687 13 1 0.000136951 -0.000014049 0.000149685 14 6 0.000654086 -0.000591378 0.000300036 15 1 0.000303284 -0.000178608 0.000218646 16 1 -0.000103762 0.000003371 -0.000094604 17 16 0.005244145 -0.000397016 0.015453843 18 8 0.002172963 0.000395187 -0.000354429 19 8 0.020875321 -0.009382029 0.004438007 ------------------------------------------------------------------- Cartesian Forces: Max 0.020875321 RMS 0.005376009 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 = 0.000004331 at pt 26 Maximum DWI gradient std dev = 0.006969113 at pt 25 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 0.91520 # 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 6 0 -0.272898 0.112969 1.411793 2 1 0 -0.789781 0.698078 2.173855 3 6 0 -0.165319 -1.297150 1.593945 4 1 0 -0.648182 -1.764952 2.451433 5 6 0 0.427508 -2.050532 0.611138 6 1 0 0.445782 -3.132998 0.634241 7 6 0 0.857577 -1.347630 -0.571345 8 1 0 1.198972 -1.926553 -1.436635 9 6 0 1.466715 0.005466 -0.375823 10 6 0 0.823900 0.806527 0.699138 11 6 0 1.165624 2.072395 0.976990 12 1 0 0.689913 2.657993 1.749564 13 1 0 1.934575 2.615414 0.449286 14 6 0 2.457510 0.445443 -1.159427 15 1 0 2.893449 1.431912 -1.066361 16 1 0 2.904527 -0.142778 -1.948083 17 16 0 -1.560614 0.122665 -0.393187 18 8 0 -1.827874 1.513061 -0.617067 19 8 0 -0.668427 -0.846052 -1.177049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090990 0.000000 3 C 1.425899 2.169604 0.000000 4 H 2.179055 2.482663 1.089625 0.000000 5 C 2.410882 3.388027 1.372930 2.150663 0.000000 6 H 3.414292 4.309776 2.159818 2.523984 1.082867 7 C 2.710011 3.799320 2.395276 3.402743 1.441284 8 H 3.799946 4.886662 3.382581 4.307571 2.191781 9 C 2.496674 3.474528 2.870598 3.949753 2.506226 10 C 1.480495 2.188725 2.490922 3.442393 2.885768 11 C 2.469361 2.672983 3.675034 4.493229 4.204424 12 H 2.741941 2.492145 4.049543 4.673924 4.851296 13 H 3.472979 3.751324 4.585625 5.465056 4.905966 14 C 3.765213 4.660417 4.182931 5.250664 3.672287 15 H 4.231620 4.960211 4.886826 5.927729 4.585006 16 H 4.631436 5.598689 4.827265 5.882936 4.040391 17 S 2.217264 2.741348 2.812723 3.533765 3.111925 18 O 2.914530 3.087245 3.943342 4.642493 4.392543 19 O 2.788955 3.691561 2.852195 3.743084 2.418565 6 7 8 9 10 6 H 0.000000 7 C 2.193297 0.000000 8 H 2.512236 1.095641 0.000000 9 C 3.451447 1.496712 2.220293 0.000000 10 C 3.958162 2.501131 3.488830 1.486759 0.000000 11 C 5.266095 3.766802 4.671004 2.488565 1.340297 12 H 5.902468 4.632467 5.606163 3.486631 2.132902 13 H 5.940956 4.231706 4.972653 2.776964 2.137311 14 C 4.479902 2.474011 2.699467 1.337643 2.500665 15 H 5.451745 3.480756 3.779899 2.132407 2.791259 16 H 4.653518 2.745374 2.520386 2.135715 3.498281 17 S 3.959870 2.835693 3.592129 3.029646 2.710488 18 O 5.321762 3.923939 4.654507 3.631166 3.043599 19 O 3.122876 1.716726 2.173027 2.434313 2.911725 11 12 13 14 15 11 C 0.000000 12 H 1.079860 0.000000 13 H 1.079179 1.800477 0.000000 14 C 2.979970 4.059804 2.751399 0.000000 15 H 2.751523 3.779984 2.148791 1.082509 0.000000 16 H 4.060397 5.140178 3.780980 1.080651 1.804773 17 S 3.620939 4.010503 4.374917 4.103245 4.691051 18 O 3.437281 3.640201 4.063042 4.449548 4.743347 19 O 4.064598 4.763243 4.626266 3.382270 4.229460 16 17 18 19 16 H 0.000000 17 S 4.735572 0.000000 18 O 5.187392 1.433441 0.000000 19 O 3.722243 1.532596 2.687623 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): 1.3026805 1.1216857 0.9463595 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 350.6692874201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000251 0.000041 0.000106 Rot= 1.000000 0.000031 -0.000043 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106561964537E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-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=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.38D-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=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.50D-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 6 -0.013065107 0.003267109 -0.016019369 2 1 -0.000357047 -0.000088502 -0.000515097 3 6 0.000300249 -0.004071470 -0.001206165 4 1 0.001271721 0.000472384 0.000859047 5 6 -0.003471291 0.000080510 0.003601686 6 1 0.001598732 0.000174859 0.000336648 7 6 -0.024154816 0.010619780 -0.013155033 8 1 -0.000707968 0.000232651 -0.000265380 9 6 0.000094149 0.001495531 -0.000508968 10 6 0.000572001 0.000740997 0.000196331 11 6 0.000543787 0.000173697 0.000848944 12 1 -0.000083409 0.000062538 -0.000035829 13 1 0.000193771 -0.000028883 0.000212006 14 6 0.000902549 -0.000777077 0.000424542 15 1 0.000408696 -0.000239746 0.000282951 16 1 -0.000145361 0.000003121 -0.000128389 17 16 0.006473048 -0.000447368 0.020970917 18 8 0.002950992 0.000607339 -0.000549387 19 8 0.026675305 -0.012277469 0.004650546 ------------------------------------------------------------------- Cartesian Forces: Max 0.026675305 RMS 0.006931283 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 = 0.000008483 at pt 27 Maximum DWI gradient std dev = 0.005787513 at pt 25 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 1.22029 # 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 6 0 -0.285779 0.116159 1.396010 2 1 0 -0.794327 0.697266 2.167512 3 6 0 -0.165005 -1.301047 1.592700 4 1 0 -0.633485 -1.759641 2.462313 5 6 0 0.424160 -2.050300 0.614664 6 1 0 0.464766 -3.131691 0.638203 7 6 0 0.834190 -1.337327 -0.584066 8 1 0 1.191262 -1.923983 -1.439758 9 6 0 1.466797 0.006908 -0.376314 10 6 0 0.824461 0.807248 0.699268 11 6 0 1.166155 2.072555 0.977877 12 1 0 0.688866 2.658724 1.749059 13 1 0 1.936905 2.614942 0.451991 14 6 0 2.458415 0.444646 -1.158981 15 1 0 2.898395 1.429156 -1.063000 16 1 0 2.902791 -0.142811 -1.949669 17 16 0 -1.558267 0.122487 -0.385291 18 8 0 -1.825627 1.513512 -0.617513 19 8 0 -0.649071 -0.855034 -1.174031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091569 0.000000 3 C 1.435879 2.172490 0.000000 4 H 2.185527 2.479752 1.089041 0.000000 5 C 2.409991 3.383070 1.365667 2.148698 0.000000 6 H 3.418497 4.311034 2.158456 2.532993 1.082409 7 C 2.699565 3.789831 2.395415 3.407762 1.453756 8 H 3.792810 4.881179 3.379839 4.310785 2.196600 9 C 2.494913 3.472798 2.872375 3.948377 2.510226 10 C 1.481785 2.188221 2.494428 3.438438 2.886690 11 C 2.471928 2.673974 3.678475 4.486421 4.204808 12 H 2.745762 2.494450 4.053804 4.666828 4.850961 13 H 3.474969 3.752349 4.588487 5.457589 4.907071 14 C 3.763838 4.659367 4.183482 5.247142 3.675427 15 H 4.231979 4.960652 4.887859 5.922029 4.587266 16 H 4.628996 5.596927 4.827137 5.880899 4.044494 17 S 2.189132 2.725945 2.807148 3.536450 3.106595 18 O 2.894478 3.079968 3.945181 4.649738 4.390963 19 O 2.771336 3.687363 2.843949 3.747206 2.404145 6 7 8 9 10 6 H 0.000000 7 C 2.202307 0.000000 8 H 2.510832 1.097212 0.000000 9 C 3.447334 1.500107 2.221525 0.000000 10 C 3.955799 2.499249 3.488495 1.486613 0.000000 11 C 5.262271 3.765257 4.670964 2.488196 1.339917 12 H 5.900264 4.629580 5.605547 3.486333 2.132700 13 H 5.935121 4.232001 4.973584 2.776497 2.136922 14 C 4.471542 2.478722 2.700910 1.336970 2.500875 15 H 5.442238 3.484788 3.781506 2.131619 2.791694 16 H 4.644830 2.751518 2.522283 2.135401 3.498418 17 S 3.966091 2.809701 3.586064 3.027285 2.706023 18 O 5.329225 3.899106 4.646943 3.628787 3.042317 19 O 3.115764 1.667551 2.144781 2.419958 2.905810 11 12 13 14 15 11 C 0.000000 12 H 1.079871 0.000000 13 H 1.079258 1.800529 0.000000 14 C 2.980971 4.060806 2.752706 0.000000 15 H 2.753143 3.781737 2.150755 1.082615 0.000000 16 H 4.061315 5.141075 3.782342 1.080631 1.804794 17 S 3.617107 4.004691 4.373740 4.103184 4.693454 18 O 3.436358 3.637973 4.063698 4.448447 4.745731 19 O 4.061592 4.762460 4.622981 3.368362 4.220707 16 17 18 19 16 H 0.000000 17 S 4.734839 0.000000 18 O 5.184205 1.435395 0.000000 19 O 3.704672 1.550580 2.702593 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): 1.3040965 1.1260800 0.9484495 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 350.9120863043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346080977465E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-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=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.07D-07 Max=5.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.77D-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 6 -0.015321463 0.003481433 -0.018720457 2 1 -0.000508210 -0.000077506 -0.000693067 3 6 0.000007787 -0.003957262 -0.001025652 4 1 0.001530511 0.000607195 0.001032566 5 6 -0.003517541 0.000120773 0.003436941 6 1 0.001923979 0.000244865 0.000376580 7 6 -0.026982170 0.011729480 -0.014417615 8 1 -0.000721143 0.000269971 -0.000254477 9 6 0.000032667 0.001657468 -0.000607213 10 6 0.000660630 0.000879893 0.000030026 11 6 0.000613498 0.000150101 0.001141362 12 1 -0.000116699 0.000082173 -0.000053120 13 1 0.000259624 -0.000057111 0.000288971 14 6 0.001123409 -0.000975040 0.000569587 15 1 0.000509633 -0.000302878 0.000342001 16 1 -0.000187642 -0.000001497 -0.000157507 17 16 0.007311789 -0.000595526 0.025561154 18 8 0.003709802 0.000635458 -0.000790795 19 8 0.029671541 -0.013891989 0.003940714 ------------------------------------------------------------------- Cartesian Forces: Max 0.029671541 RMS 0.007881775 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 = 0.000010609 at pt 28 Maximum DWI gradient std dev = 0.004916394 at pt 25 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.52537 # 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 6 0 -0.299262 0.119145 1.379557 2 1 0 -0.800199 0.696701 2.159770 3 6 0 -0.165003 -1.304290 1.591736 4 1 0 -0.617653 -1.753390 2.473752 5 6 0 0.421215 -2.050003 0.617567 6 1 0 0.485080 -3.129757 0.642152 7 6 0 0.811248 -1.327347 -0.596306 8 1 0 1.184342 -1.921315 -1.442393 9 6 0 1.466778 0.008328 -0.376865 10 6 0 0.824984 0.808027 0.699188 11 6 0 1.166686 2.072649 0.978962 12 1 0 0.687532 2.659591 1.748431 13 1 0 1.939797 2.614166 0.455338 14 6 0 2.459426 0.443732 -1.158436 15 1 0 2.903952 1.425947 -1.059319 16 1 0 2.900764 -0.142909 -1.951392 17 16 0 -1.555883 0.122253 -0.376683 18 8 0 -1.823065 1.513876 -0.618093 19 8 0 -0.630191 -0.863927 -1.171945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092357 0.000000 3 C 1.445410 2.174880 0.000000 4 H 2.192036 2.476864 1.088364 0.000000 5 C 2.409339 3.378554 1.359685 2.147708 0.000000 6 H 3.422619 4.312411 2.157926 2.542669 1.081921 7 C 2.688792 3.780143 2.396064 3.412993 1.465552 8 H 3.785228 4.875242 3.377482 4.314113 2.200535 9 C 2.493230 3.470960 2.874207 3.946457 2.513727 10 C 1.483708 2.187901 2.497718 3.433822 2.887564 11 C 2.475007 2.675103 3.681386 4.478486 4.205068 12 H 2.750217 2.497094 4.057551 4.658755 4.850778 13 H 3.477455 3.753576 4.590847 5.448861 4.907838 14 C 3.762595 4.658287 4.184095 5.242952 3.677935 15 H 4.232780 4.961357 4.888841 5.915444 4.588917 16 H 4.626452 5.594974 4.827161 5.878334 4.047804 17 S 2.159511 2.708255 2.800758 3.538827 3.100991 18 O 2.873649 3.070921 3.946464 4.656990 4.389178 19 O 2.754289 3.683041 2.836944 3.752654 2.390519 6 7 8 9 10 6 H 0.000000 7 C 2.211074 0.000000 8 H 2.508910 1.099027 0.000000 9 C 3.442340 1.503962 2.222305 0.000000 10 C 3.952838 2.497662 3.487809 1.486375 0.000000 11 C 5.257667 3.764011 4.670655 2.487920 1.339516 12 H 5.897574 4.626961 5.604718 3.486158 2.132625 13 H 5.928216 4.232623 4.974201 2.776094 2.136447 14 C 4.462060 2.483788 2.701836 1.336330 2.500976 15 H 5.431426 3.489186 3.782587 2.130928 2.792182 16 H 4.635004 2.757759 2.523472 2.135023 3.498388 17 S 3.972295 2.784400 3.580606 3.024808 2.701169 18 O 5.336580 3.874613 4.639451 3.626008 3.040661 19 O 3.109464 1.619834 2.117484 2.406296 2.900708 11 12 13 14 15 11 C 0.000000 12 H 1.079894 0.000000 13 H 1.079409 1.800644 0.000000 14 C 2.982117 4.061959 2.754099 0.000000 15 H 2.755160 3.783894 2.153055 1.082670 0.000000 16 H 4.062352 5.142090 3.783817 1.080605 1.804748 17 S 3.613060 3.998388 4.372833 4.103315 4.696354 18 O 3.435320 3.635409 4.064729 4.447123 4.748379 19 O 4.059391 4.762370 4.620608 3.354979 4.212645 16 17 18 19 16 H 0.000000 17 S 4.734103 0.000000 18 O 5.180462 1.437456 0.000000 19 O 3.687146 1.569044 2.717287 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): 1.3056557 1.1303694 0.9505000 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 351.1561789823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.832404011982E-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=8.52D-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=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-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 6 -0.016590588 0.003329923 -0.020204759 2 1 -0.000675941 -0.000048042 -0.000874664 3 6 -0.000336694 -0.003238706 -0.000823909 4 1 0.001696326 0.000732504 0.001113056 5 6 -0.003134587 0.000288562 0.002837103 6 1 0.002118351 0.000331545 0.000389452 7 6 -0.026775231 0.011524471 -0.014110179 8 1 -0.000656572 0.000282951 -0.000220181 9 6 -0.000138003 0.001688646 -0.000714038 10 6 0.000551089 0.000977537 -0.000262519 11 6 0.000639341 0.000061162 0.001458953 12 1 -0.000152676 0.000096265 -0.000069828 13 1 0.000331704 -0.000097725 0.000381024 14 6 0.001310948 -0.001183864 0.000721424 15 1 0.000598084 -0.000364046 0.000393709 16 1 -0.000224230 -0.000011167 -0.000178677 17 16 0.007721436 -0.000886126 0.028891755 18 8 0.004439338 0.000431374 -0.001067011 19 8 0.029277903 -0.013915265 0.002339287 ------------------------------------------------------------------- Cartesian Forces: Max 0.029277903 RMS 0.008130742 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 = 0.000011151 at pt 19 Maximum DWI gradient std dev = 0.004630317 at pt 71 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.83041 # 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 6 0 -0.313676 0.121930 1.362018 2 1 0 -0.807899 0.696487 2.150089 3 6 0 -0.165301 -1.306749 1.590907 4 1 0 -0.600373 -1.745851 2.485795 5 6 0 0.418714 -2.049499 0.619866 6 1 0 0.507062 -3.126973 0.646237 7 6 0 0.789312 -1.317890 -0.607897 8 1 0 1.178314 -1.918607 -1.444601 9 6 0 1.466584 0.009751 -0.377520 10 6 0 0.825330 0.808892 0.698809 11 6 0 1.167230 2.072634 0.980349 12 1 0 0.685788 2.660587 1.747652 13 1 0 1.943525 2.612921 0.459743 14 6 0 2.460604 0.442621 -1.157749 15 1 0 2.910418 1.422080 -1.055100 16 1 0 2.898382 -0.143135 -1.953303 17 16 0 -1.553399 0.121895 -0.367048 18 8 0 -1.819990 1.514044 -0.618871 19 8 0 -0.612260 -0.872503 -1.171096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093356 0.000000 3 C 1.454486 2.176826 0.000000 4 H 2.198562 2.474021 1.087622 0.000000 5 C 2.408794 3.374404 1.354870 2.147657 0.000000 6 H 3.426561 4.313877 2.158168 2.553014 1.081411 7 C 2.677728 3.770316 2.397113 3.418377 1.476481 8 H 3.777160 4.868835 3.375497 4.317590 2.203667 9 C 2.491566 3.468960 2.875921 3.943731 2.516609 10 C 1.486304 2.187758 2.500625 3.428215 2.888247 11 C 2.478709 2.676417 3.683564 4.468961 4.205022 12 H 2.755435 2.500149 4.060625 4.649274 4.850581 13 H 3.480530 3.755039 4.592438 5.438308 4.908040 14 C 3.761476 4.657183 4.184589 5.237786 3.679660 15 H 4.234104 4.962419 4.889572 5.907569 4.589768 16 H 4.623735 5.592791 4.827170 5.874995 4.050207 17 S 2.127576 2.687360 2.793104 3.540543 3.094864 18 O 2.851470 3.059390 3.946896 4.664047 4.386924 19 O 2.737647 3.678351 2.831431 3.759751 2.378186 6 7 8 9 10 6 H 0.000000 7 C 2.219301 0.000000 8 H 2.506458 1.101025 0.000000 9 C 3.436247 1.508112 2.222685 0.000000 10 C 3.949061 2.496393 3.486840 1.486040 0.000000 11 C 5.251986 3.763111 4.670173 2.487751 1.339106 12 H 5.894141 4.624674 5.603756 3.486105 2.132679 13 H 5.919847 4.233597 4.974618 2.775784 2.135892 14 C 4.451145 2.488967 2.702212 1.335744 2.501017 15 H 5.418907 3.493783 3.783132 2.130363 2.792810 16 H 4.623776 2.763755 2.523829 2.134599 3.498227 17 S 3.978365 2.760305 3.575895 3.022082 2.695620 18 O 5.343660 3.850770 4.631927 3.622528 3.038295 19 O 3.104547 1.574791 2.091720 2.393684 2.896601 11 12 13 14 15 11 C 0.000000 12 H 1.079921 0.000000 13 H 1.079618 1.800801 0.000000 14 C 2.983492 4.063337 2.755695 0.000000 15 H 2.757713 3.786595 2.155861 1.082687 0.000000 16 H 4.063598 5.143296 3.785550 1.080585 1.804664 17 S 3.608695 3.991349 4.372330 4.103693 4.699953 18 O 3.434095 3.632343 4.066323 4.445427 4.751370 19 O 4.058217 4.763060 4.619507 3.342487 4.205690 16 17 18 19 16 H 0.000000 17 S 4.733370 0.000000 18 O 5.175904 1.439640 0.000000 19 O 3.669936 1.587785 2.731148 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): 1.3074925 1.1345780 0.9525412 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 351.4039228753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000337 0.000077 0.000118 Rot= 1.000000 0.000048 -0.000032 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130898241471E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-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=5.65D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.55D-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 6 -0.016818814 0.002924952 -0.020451299 2 1 -0.000833001 -0.000003921 -0.001030131 3 6 -0.000639341 -0.002097369 -0.000734411 4 1 0.001750592 0.000838642 0.001087325 5 6 -0.002421959 0.000589722 0.002055788 6 1 0.002161139 0.000423253 0.000388161 7 6 -0.023485302 0.010057604 -0.012393684 8 1 -0.000519166 0.000261779 -0.000170590 9 6 -0.000365729 0.001607792 -0.000808513 10 6 0.000213071 0.001029880 -0.000647623 11 6 0.000625716 -0.000100099 0.001787388 12 1 -0.000188667 0.000100390 -0.000082666 13 1 0.000403871 -0.000147785 0.000485214 14 6 0.001465140 -0.001390539 0.000866063 15 1 0.000662418 -0.000416302 0.000431493 16 1 -0.000246424 -0.000026317 -0.000186878 17 16 0.007588474 -0.001306126 0.030783583 18 8 0.005131969 0.000008254 -0.001361564 19 8 0.025516015 -0.012353811 -0.000017657 ------------------------------------------------------------------- Cartesian Forces: Max 0.030783583 RMS 0.007720272 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= -0.0008670039 Current lowest Hessian eigenvalue = 0.0001212561 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010580 at pt 19 Maximum DWI gradient std dev = 0.005027043 at pt 36 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30494 NET REACTION COORDINATE UP TO THIS POINT = 2.13535 # 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 6 0 -0.329380 0.124560 1.342924 2 1 0 -0.817998 0.696779 2.137873 3 6 0 -0.165885 -1.308228 1.590006 4 1 0 -0.581364 -1.736532 2.498388 5 6 0 0.416766 -2.048605 0.621626 6 1 0 0.531033 -3.123063 0.650753 7 6 0 0.769361 -1.309304 -0.618585 8 1 0 1.173520 -1.916039 -1.446402 9 6 0 1.466152 0.011201 -0.378323 10 6 0 0.825291 0.809885 0.697986 11 6 0 1.167802 2.072423 0.982201 12 1 0 0.683447 2.661676 1.746705 13 1 0 1.948478 2.610963 0.465824 14 6 0 2.462046 0.441203 -1.156859 15 1 0 2.918124 1.417311 -1.050124 16 1 0 2.895621 -0.143594 -1.955410 17 16 0 -1.550809 0.121325 -0.355966 18 8 0 -1.816100 1.513868 -0.619948 19 8 0 -0.596079 -0.880404 -1.172010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094589 0.000000 3 C 1.463100 2.178408 0.000000 4 H 2.205052 2.471228 1.086842 0.000000 5 C 2.408246 3.370575 1.351073 2.148462 0.000000 6 H 3.430228 4.315391 2.159054 2.563913 1.080909 7 C 2.666593 3.760603 2.398449 3.423813 1.486274 8 H 3.768699 4.862097 3.373901 4.321250 2.206125 9 C 2.489875 3.466786 2.877283 3.939842 2.518712 10 C 1.489591 2.187800 2.502904 3.421164 2.888544 11 C 2.483111 2.677943 3.684690 4.457189 4.204395 12 H 2.761488 2.503632 4.062764 4.637780 4.850120 13 H 3.484270 3.756759 4.592861 5.425138 4.907340 14 C 3.760483 4.656100 4.184710 5.231224 3.680397 15 H 4.236056 4.963981 4.889781 5.897887 4.589566 16 H 4.620773 5.590363 4.826920 5.870535 4.051531 17 S 2.092397 2.662215 2.783602 3.541015 3.087981 18 O 2.827257 3.044572 3.946052 4.670513 4.383881 19 O 2.721393 3.673157 2.827867 3.768951 2.368054 6 7 8 9 10 6 H 0.000000 7 C 2.226598 0.000000 8 H 2.503548 1.103065 0.000000 9 C 3.428856 1.512275 2.222763 0.000000 10 C 3.944223 2.495486 3.485731 1.485612 0.000000 11 C 5.244845 3.762625 4.669686 2.487705 1.338691 12 H 5.889613 4.622841 5.602819 3.486172 2.132853 13 H 5.909518 4.234944 4.975029 2.775605 2.135259 14 C 4.438498 2.493832 2.701986 1.335224 2.501068 15 H 5.404274 3.498262 3.783107 2.129950 2.793708 16 H 4.610921 2.768928 2.523149 2.134138 3.497985 17 S 3.984168 2.738404 3.572376 3.019053 2.689011 18 O 5.350219 3.828174 4.624404 3.617952 3.034715 19 O 3.101994 1.534491 2.068649 2.382792 2.893831 11 12 13 14 15 11 C 0.000000 12 H 1.079947 0.000000 13 H 1.079873 1.800981 0.000000 14 C 2.985217 4.065046 2.757663 0.000000 15 H 2.761004 3.790050 2.159425 1.082675 0.000000 16 H 4.065175 5.144794 3.787748 1.080583 1.804570 17 S 3.603931 3.983279 4.372487 4.104480 4.704551 18 O 3.432570 3.628532 4.068731 4.443132 4.754709 19 O 4.058459 4.764706 4.620272 3.331517 4.200473 16 17 18 19 16 H 0.000000 17 S 4.732773 0.000000 18 O 5.170199 1.441958 0.000000 19 O 3.653570 1.606518 2.743313 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): 1.3097643 1.1386806 0.9545890 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 351.6537529106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173914392512E-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=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.86D-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=6.06D-05 Max=5.20D-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=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.40D-08 Max=7.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.40D-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 6 -0.015965542 0.002413665 -0.019432150 2 1 -0.000941974 0.000048921 -0.001119508 3 6 -0.000832115 -0.000739080 -0.000825388 4 1 0.001676818 0.000912569 0.000951349 5 6 -0.001477293 0.000983227 0.001318601 6 1 0.002041791 0.000503664 0.000387428 7 6 -0.017762054 0.007631405 -0.009706771 8 1 -0.000328553 0.000204786 -0.000114333 9 6 -0.000572927 0.001434804 -0.000870478 10 6 -0.000336843 0.001042110 -0.001089136 11 6 0.000576363 -0.000333864 0.002110103 12 1 -0.000220697 0.000090476 -0.000087510 13 1 0.000466651 -0.000203025 0.000594786 14 6 0.001590732 -0.001567892 0.000991135 15 1 0.000688248 -0.000449751 0.000444716 16 1 -0.000243513 -0.000047261 -0.000175189 17 16 0.006739358 -0.001831192 0.031053105 18 8 0.005769381 -0.000573991 -0.001658243 19 8 0.019132168 -0.009519570 -0.002772517 ------------------------------------------------------------------- Cartesian Forces: Max 0.031053105 RMS 0.006826601 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 = 0.000008969 at pt 33 Maximum DWI gradient std dev = 0.005887489 at pt 36 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30470 NET REACTION COORDINATE UP TO THIS POINT = 2.44005 # 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 6 0 -0.346483 0.127119 1.322102 2 1 0 -0.830882 0.697803 2.122775 3 6 0 -0.166727 -1.308388 1.588745 4 1 0 -0.560775 -1.724917 2.511104 5 6 0 0.415623 -2.047072 0.622929 6 1 0 0.556909 -3.117746 0.656177 7 6 0 0.752829 -1.302125 -0.628003 8 1 0 1.170500 -1.913922 -1.447781 9 6 0 1.465447 0.012676 -0.379328 10 6 0 0.824546 0.811064 0.696492 11 6 0 1.168406 2.071869 0.984756 12 1 0 0.680271 2.662742 1.745632 13 1 0 1.955149 2.607942 0.474451 14 6 0 2.463891 0.439352 -1.155675 15 1 0 2.927318 1.411425 -1.044258 16 1 0 2.892617 -0.144474 -1.957588 17 16 0 -1.548269 0.120397 -0.343052 18 8 0 -1.810970 1.513137 -0.621479 19 8 0 -0.582849 -0.887056 -1.175379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096084 0.000000 3 C 1.471085 2.179700 0.000000 4 H 2.211263 2.468467 1.086056 0.000000 5 C 2.407646 3.367143 1.348179 2.149963 0.000000 6 H 3.433471 4.316861 2.160350 2.574868 1.080467 7 C 2.655962 3.751617 2.399915 3.429038 1.494485 8 H 3.760231 4.855461 3.372734 4.325021 2.208032 9 C 2.488183 3.464541 2.877936 3.934388 2.519765 10 C 1.493478 2.188048 2.504159 3.412204 2.888179 11 C 2.488120 2.679608 3.684226 4.442454 4.202771 12 H 2.768209 2.507350 4.063482 4.623602 4.849005 13 H 3.488625 3.758666 4.591475 5.408465 4.905236 14 C 3.759664 4.655165 4.184087 5.222828 3.679829 15 H 4.238735 4.966228 4.889090 5.885919 4.587955 16 H 4.617564 5.587775 4.826050 5.864548 4.051475 17 S 2.053552 2.632175 2.771629 3.539285 3.080246 18 O 2.800585 3.025934 3.943302 4.675582 4.379653 19 O 2.705888 3.667577 2.826846 3.780563 2.361461 6 7 8 9 10 6 H 0.000000 7 C 2.232484 0.000000 8 H 2.500465 1.104889 0.000000 9 C 3.420125 1.516036 2.222693 0.000000 10 C 3.938122 2.494995 3.484701 1.485116 0.000000 11 C 5.235838 3.762649 4.669450 2.487817 1.338269 12 H 5.883551 4.621642 5.602148 3.486374 2.133124 13 H 5.896745 4.236697 4.975731 2.775635 2.134557 14 C 4.424063 2.497781 2.701126 1.334787 2.501229 15 H 5.387366 3.502146 3.782482 2.129718 2.795048 16 H 4.596482 2.772480 2.521217 2.133638 3.497730 17 S 3.989461 2.720261 3.570795 3.015859 2.681031 18 O 5.355776 3.807730 4.616998 3.611777 3.029175 19 O 3.103163 1.501979 2.050095 2.374602 2.892798 11 12 13 14 15 11 C 0.000000 12 H 1.079972 0.000000 13 H 1.080162 1.801172 0.000000 14 C 2.987447 4.067229 2.760238 0.000000 15 H 2.765295 3.794536 2.164080 1.082638 0.000000 16 H 4.067243 5.146725 3.790706 1.080612 1.804493 17 S 3.598839 3.973979 4.373800 4.106034 4.710554 18 O 3.430577 3.623684 4.072262 4.439913 4.758200 19 O 4.060581 4.767478 4.623677 3.323007 4.197795 16 17 18 19 16 H 0.000000 17 S 4.732689 0.000000 18 O 5.163002 1.444389 0.000000 19 O 3.638976 1.624735 2.752456 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): 1.3126352 1.1425535 0.9566407 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 351.8985965501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000431 0.000105 0.000143 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210149175994E-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=8.87D-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=1.03D-03 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=4.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.36D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-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 6 -0.014009218 0.001950526 -0.017096795 2 1 -0.000956132 0.000102518 -0.001094856 3 6 -0.000872255 0.000606553 -0.001074838 4 1 0.001466152 0.000933247 0.000719764 5 6 -0.000421572 0.001402589 0.000764465 6 1 0.001770319 0.000552174 0.000393999 7 6 -0.011231549 0.004891794 -0.006807057 8 1 -0.000134975 0.000127107 -0.000064277 9 6 -0.000689673 0.001185368 -0.000897394 10 6 -0.001002154 0.001026901 -0.001540020 11 6 0.000498429 -0.000619139 0.002400532 12 1 -0.000241864 0.000063631 -0.000078876 13 1 0.000505144 -0.000255996 0.000695919 14 6 0.001692020 -0.001678518 0.001087323 15 1 0.000661884 -0.000452697 0.000422874 16 1 -0.000204393 -0.000073743 -0.000136567 17 16 0.005014367 -0.002449548 0.029452040 18 8 0.006302030 -0.001210998 -0.001944610 19 8 0.011853441 -0.006101768 -0.005201626 ------------------------------------------------------------------- Cartesian Forces: Max 0.029452040 RMS 0.005733164 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 = 0.000006619 at pt 33 Maximum DWI gradient std dev = 0.006683233 at pt 36 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30431 NET REACTION COORDINATE UP TO THIS POINT = 2.74436 # 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 6 0 -0.364312 0.129763 1.300375 2 1 0 -0.845996 0.699819 2.105508 3 6 0 -0.167724 -1.306819 1.586812 4 1 0 -0.539796 -1.710913 2.522849 5 6 0 0.415675 -2.044611 0.623862 6 1 0 0.583666 -3.110881 0.662992 7 6 0 0.740857 -1.296811 -0.635939 8 1 0 1.169516 -1.912567 -1.448837 9 6 0 1.464476 0.014121 -0.380606 10 6 0 0.822729 0.812492 0.694039 11 6 0 1.169035 2.070778 0.988296 12 1 0 0.676096 2.663498 1.744659 13 1 0 1.963898 2.603525 0.486530 14 6 0 2.466311 0.436957 -1.154094 15 1 0 2.937882 1.404438 -1.037627 16 1 0 2.889888 -0.146057 -1.959415 17 16 0 -1.546248 0.118889 -0.328367 18 8 0 -1.804127 1.511596 -0.623683 19 8 0 -0.573633 -0.891791 -1.181584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097826 0.000000 3 C 1.477992 2.180755 0.000000 4 H 2.216602 2.465676 1.085308 0.000000 5 C 2.407063 3.364370 1.346092 2.151843 0.000000 6 H 3.436087 4.318127 2.161636 2.584791 1.080132 7 C 2.646851 3.744350 2.401299 3.433582 1.500682 8 H 3.752587 4.849764 3.371989 4.328591 2.209478 9 C 2.486671 3.462546 2.877445 3.927199 2.519388 10 C 1.497608 2.188512 2.503902 3.401264 2.886808 11 C 2.493208 2.681052 3.681482 4.424493 4.199618 12 H 2.774825 2.510580 4.062065 4.606457 4.846679 13 H 3.493194 3.760411 4.587507 5.387898 4.901125 14 C 3.759150 4.654618 4.182279 5.212478 3.677555 15 H 4.242114 4.969257 4.887063 5.871682 4.584541 16 H 4.614340 5.585333 4.824116 5.856808 4.049637 17 S 2.012435 2.598380 2.756970 3.534198 3.071908 18 O 2.772098 3.004243 3.937964 4.678008 4.373842 19 O 2.692120 3.662291 2.828609 3.794065 2.359525 6 7 8 9 10 6 H 0.000000 7 C 2.236689 0.000000 8 H 2.497799 1.106213 0.000000 9 C 3.410361 1.519000 2.222666 0.000000 10 C 3.930773 2.494936 3.483981 1.484620 0.000000 11 C 5.224756 3.763261 4.669760 2.488176 1.337833 12 H 5.875543 4.621200 5.601986 3.486760 2.133431 13 H 5.881379 4.238913 4.977125 2.776033 2.133805 14 C 4.408322 2.500325 2.699779 1.334446 2.501596 15 H 5.368664 3.505000 3.781366 2.129691 2.796952 16 H 4.581033 2.773836 2.518119 2.133096 3.497540 17 S 3.993838 2.707334 3.571784 3.012999 2.671788 18 O 5.359513 3.790019 4.609590 3.603510 3.020846 19 O 3.109046 1.479748 2.037640 2.369837 2.893505 11 12 13 14 15 11 C 0.000000 12 H 1.079996 0.000000 13 H 1.080461 1.801366 0.000000 14 C 2.990340 4.070027 2.763708 0.000000 15 H 2.770775 3.800266 2.170140 1.082573 0.000000 16 H 4.069975 5.149238 3.794774 1.080679 1.804448 17 S 3.593917 3.963747 4.377053 4.108968 4.718380 18 O 3.427952 3.617655 4.077118 4.435406 4.761248 19 O 4.064737 4.771247 4.630216 3.317767 4.198110 16 17 18 19 16 H 0.000000 17 S 4.733901 0.000000 18 O 5.154200 1.446839 0.000000 19 O 3.627274 1.641778 2.757107 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): 1.3161895 1.1459501 0.9586901 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 352.1285145575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000472 0.000112 0.000174 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.239324531074E-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=9.01D-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=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.63D-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=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-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=3.45D-09 Max=3.34D-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 6 -0.011105577 0.001656724 -0.013556219 2 1 -0.000838480 0.000146880 -0.000925786 3 6 -0.000741594 0.001667581 -0.001342436 4 1 0.001143957 0.000873798 0.000447699 5 6 0.000540525 0.001777919 0.000409520 6 1 0.001403169 0.000552089 0.000392923 7 6 -0.006044014 0.002690961 -0.004552454 8 1 -0.000010516 0.000059196 -0.000040032 9 6 -0.000700772 0.000895684 -0.000919086 10 6 -0.001567286 0.000999107 -0.001916620 11 6 0.000415517 -0.000891233 0.002612591 12 1 -0.000241525 0.000020753 -0.000050573 13 1 0.000499813 -0.000292970 0.000764245 14 6 0.001763580 -0.001697113 0.001152071 15 1 0.000582404 -0.000418549 0.000367335 16 1 -0.000125367 -0.000103673 -0.000070597 17 16 0.002461065 -0.003133760 0.025866410 18 8 0.006632945 -0.001772465 -0.002220321 19 8 0.005932151 -0.003030927 -0.006418672 ------------------------------------------------------------------- Cartesian Forces: Max 0.025866410 RMS 0.004660430 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 = 0.000004270 at pt 33 Maximum DWI gradient std dev = 0.006765703 at pt 36 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30410 NET REACTION COORDINATE UP TO THIS POINT = 3.04846 # 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 6 0 -0.381398 0.132781 1.279682 2 1 0 -0.861364 0.703043 2.088258 3 6 0 -0.168648 -1.303304 1.584059 4 1 0 -0.520303 -1.695242 2.532317 5 6 0 0.417218 -2.040907 0.624469 6 1 0 0.609886 -3.102467 0.671263 7 6 0 0.732874 -1.293131 -0.642848 8 1 0 1.169781 -1.911935 -1.450057 9 6 0 1.463251 0.015475 -0.382306 10 6 0 0.819673 0.814237 0.690385 11 6 0 1.169713 2.068988 0.993105 12 1 0 0.671045 2.663456 1.744358 13 1 0 1.974667 2.597647 0.502641 14 6 0 2.469507 0.433935 -1.151986 15 1 0 2.949358 1.396610 -1.030508 16 1 0 2.888414 -0.148716 -1.960135 17 16 0 -1.545555 0.116493 -0.312574 18 8 0 -1.795132 1.508989 -0.626887 19 8 0 -0.568287 -0.894277 -1.190157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099710 0.000000 3 C 1.483324 2.181628 0.000000 4 H 2.220374 2.462780 1.084652 0.000000 5 C 2.406660 3.362545 1.344660 2.153674 0.000000 6 H 3.437972 4.319069 2.162475 2.592514 1.079917 7 C 2.640256 3.739686 2.402491 3.437124 1.504959 8 H 3.746798 4.845960 3.371599 4.331586 2.210575 9 C 2.485698 3.461253 2.875564 3.918682 2.517239 10 C 1.501408 2.189132 2.501882 3.389061 2.884123 11 C 2.497392 2.681500 3.675975 4.403948 4.194446 12 H 2.779906 2.511924 4.057828 4.586768 4.842480 13 H 3.497198 3.761220 4.580468 5.364080 4.894555 14 C 3.759170 4.654707 4.178971 5.200619 3.673217 15 H 4.245960 4.972861 4.883387 5.855922 4.578997 16 H 4.611651 5.583530 4.820790 5.847496 4.045661 17 S 1.972511 2.564400 2.740239 3.525185 3.063478 18 O 2.743646 2.982195 3.929724 4.676843 4.366022 19 O 2.681395 3.658597 2.832541 3.807973 2.361958 6 7 8 9 10 6 H 0.000000 7 C 2.239579 0.000000 8 H 2.496167 1.106974 0.000000 9 C 3.399972 1.521113 2.222865 0.000000 10 C 3.922366 2.495205 3.483688 1.484210 0.000000 11 C 5.211616 3.764441 4.670845 2.488943 1.337373 12 H 5.865249 4.621381 5.602431 3.487420 2.133673 13 H 5.863648 4.241739 4.979679 2.777100 2.133028 14 C 4.391875 2.501573 2.698377 1.334190 2.502181 15 H 5.348912 3.506821 3.780131 2.129839 2.799320 16 H 4.565150 2.773316 2.514522 2.132508 3.497459 17 S 3.996944 2.699511 3.575113 3.011309 2.662156 18 O 5.360489 3.773983 4.601200 3.592696 3.009168 19 O 3.119147 1.466851 2.030777 2.367999 2.895150 11 12 13 14 15 11 C 0.000000 12 H 1.080020 0.000000 13 H 1.080734 1.801561 0.000000 14 C 2.994040 4.073579 2.768449 0.000000 15 H 2.777452 3.807295 2.177857 1.082478 0.000000 16 H 4.073545 5.152505 3.800357 1.080773 1.804426 17 S 3.590224 3.953644 4.383225 4.114134 4.728464 18 O 3.424657 3.610765 4.083184 4.429290 4.762953 19 O 4.070408 4.775437 4.639581 3.315689 4.200890 16 17 18 19 16 H 0.000000 17 S 4.737602 0.000000 18 O 5.144039 1.449182 0.000000 19 O 3.619048 1.657366 2.756467 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): 1.3203668 1.1485947 0.9607778 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 352.3405254153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000498 0.000110 0.000226 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262107803449E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-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=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-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=2.49D-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=1.34D-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=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.62D-08 Max=4.80D-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=3.08D-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 6 -0.007723852 0.001526901 -0.009311929 2 1 -0.000603826 0.000172563 -0.000644755 3 6 -0.000450708 0.002219646 -0.001409706 4 1 0.000787338 0.000723282 0.000214276 5 6 0.001172546 0.002045047 0.000156262 6 1 0.001028093 0.000509630 0.000351521 7 6 -0.003161810 0.001470309 -0.003236493 8 1 0.000011597 0.000024772 -0.000052632 9 6 -0.000660272 0.000652009 -0.000974897 10 6 -0.001782479 0.000965159 -0.002095303 11 6 0.000375264 -0.001054077 0.002689018 12 1 -0.000208766 -0.000031516 0.000001232 13 1 0.000437002 -0.000296249 0.000770547 14 6 0.001793951 -0.001631586 0.001187726 15 1 0.000472190 -0.000355850 0.000298282 16 1 -0.000020012 -0.000132289 0.000010059 17 16 -0.000482228 -0.003762455 0.020671156 18 8 0.006635494 -0.002175775 -0.002501670 19 8 0.002380479 -0.000869521 -0.006122695 ------------------------------------------------------------------- Cartesian Forces: Max 0.020671156 RMS 0.003640783 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 = 0.000002933 at pt 28 Maximum DWI gradient std dev = 0.007049293 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30415 NET REACTION COORDINATE UP TO THIS POINT = 3.35261 # 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 6 0 -0.396114 0.136520 1.262322 2 1 0 -0.874256 0.707628 2.073840 3 6 0 -0.169067 -1.297967 1.580734 4 1 0 -0.503528 -1.679399 2.538859 5 6 0 0.420264 -2.035595 0.624624 6 1 0 0.634754 -3.092421 0.680205 7 6 0 0.726974 -1.290129 -0.649664 8 1 0 1.169557 -1.911460 -1.452352 9 6 0 1.461693 0.016858 -0.384735 10 6 0 0.815610 0.816402 0.685469 11 6 0 1.170615 2.066458 0.999502 12 1 0 0.665750 2.661928 1.745846 13 1 0 1.986898 2.590744 0.522824 14 6 0 2.473805 0.430154 -1.149145 15 1 0 2.961512 1.388129 -1.022892 16 1 0 2.889483 -0.152924 -1.958781 17 16 0 -1.547175 0.112825 -0.296613 18 8 0 -1.783549 1.504994 -0.631699 19 8 0 -0.565888 -0.894543 -1.200006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101520 0.000000 3 C 1.486839 2.182397 0.000000 4 H 2.222307 2.459996 1.084139 0.000000 5 C 2.406494 3.361738 1.343709 2.155126 0.000000 6 H 3.439129 4.319687 2.162671 2.597482 1.079804 7 C 2.636730 3.737973 2.403670 3.439818 1.507846 8 H 3.743662 4.844670 3.371632 4.333917 2.211488 9 C 2.485671 3.460984 2.872492 3.909831 2.513153 10 C 1.504418 2.189761 2.498328 3.377011 2.879910 11 C 2.499675 2.679947 3.667688 4.382216 4.186931 12 H 2.781912 2.509679 4.050303 4.565436 4.835714 13 H 3.499831 3.760050 4.570496 5.338609 4.885460 14 C 3.760030 4.655549 4.174137 5.188073 3.666497 15 H 4.249986 4.976540 4.877961 5.839718 4.571010 16 H 4.610253 5.582859 4.816017 5.837073 4.039241 17 S 1.937984 2.534888 2.722856 3.513000 3.055356 18 O 2.717538 2.963536 3.918929 4.672393 4.355561 19 O 2.674878 3.657883 2.837733 3.820863 2.367228 6 7 8 9 10 6 H 0.000000 7 C 2.241721 0.000000 8 H 2.495693 1.107358 0.000000 9 C 3.389032 1.522568 2.223412 0.000000 10 C 3.913008 2.495577 3.483790 1.483924 0.000000 11 C 5.196453 3.766064 4.672839 2.490321 1.336894 12 H 5.852272 4.621793 5.603408 3.488452 2.133735 13 H 5.843922 4.245387 4.983896 2.779280 2.132290 14 C 4.374605 2.502054 2.697435 1.333982 2.502919 15 H 5.328196 3.507923 3.779263 2.130044 2.801833 16 H 4.548483 2.771907 2.511387 2.131908 3.497514 17 S 3.998573 2.695307 3.579678 3.011688 2.653725 18 O 5.357752 3.757095 4.589823 3.578706 2.994114 19 O 3.131677 1.459745 2.027207 2.367785 2.896702 11 12 13 14 15 11 C 0.000000 12 H 1.080048 0.000000 13 H 1.080933 1.801744 0.000000 14 C 2.998746 4.078094 2.775015 0.000000 15 H 2.785233 3.815626 2.187555 1.082364 0.000000 16 H 4.078186 5.156806 3.807984 1.080870 1.804417 17 S 3.589287 3.945454 4.393317 4.122595 4.741534 18 O 3.420986 3.604203 4.089994 4.421323 4.762593 19 O 4.076862 4.779483 4.651031 3.316194 4.205296 16 17 18 19 16 H 0.000000 17 S 4.745246 0.000000 18 O 5.132940 1.451307 0.000000 19 O 3.614599 1.671476 2.750173 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): 1.3250053 1.1501868 0.9629605 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 352.5362126922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000523 0.000096 0.000306 Rot= 1.000000 0.000051 0.000065 -0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279233156030E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=5.75D-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=3.67D-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=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.37D-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 6 -0.004537445 0.001412581 -0.005230883 2 1 -0.000331116 0.000171766 -0.000346875 3 6 -0.000030331 0.002202602 -0.001144536 4 1 0.000489070 0.000508195 0.000069080 5 6 0.001358304 0.002132118 -0.000094411 6 1 0.000700466 0.000441843 0.000253370 7 6 -0.001937443 0.001048555 -0.002499971 8 1 -0.000032768 0.000026596 -0.000086445 9 6 -0.000616458 0.000554788 -0.001055643 10 6 -0.001557492 0.000921681 -0.001958268 11 6 0.000425634 -0.001042569 0.002583787 12 1 -0.000138737 -0.000081418 0.000073631 13 1 0.000322889 -0.000255389 0.000693312 14 6 0.001778031 -0.001496677 0.001193144 15 1 0.000365023 -0.000285008 0.000238832 16 1 0.000082373 -0.000152151 0.000084357 17 16 -0.003028374 -0.004089135 0.014794783 18 8 0.006185365 -0.002415565 -0.002791525 19 8 0.000503009 0.000397189 -0.004775739 ------------------------------------------------------------------- Cartesian Forces: Max 0.014794783 RMS 0.002713469 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 = 0.000001964 at pt 33 Maximum DWI gradient std dev = 0.008031365 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30384 NET REACTION COORDINATE UP TO THIS POINT = 3.65645 # 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 6 0 -0.406992 0.140980 1.250328 2 1 0 -0.882340 0.713330 2.064544 3 6 0 -0.168223 -1.291453 1.577623 4 1 0 -0.489350 -1.665607 2.542768 5 6 0 0.424395 -2.028533 0.623943 6 1 0 0.657248 -3.080942 0.687786 7 6 0 0.721492 -1.286622 -0.656950 8 1 0 1.167091 -1.910065 -1.456631 9 6 0 1.459650 0.018715 -0.388219 10 6 0 0.811264 0.819076 0.679758 11 6 0 1.172172 2.063395 1.007640 12 1 0 0.661854 2.658209 1.750837 13 1 0 1.999234 2.584013 0.545605 14 6 0 2.479600 0.425557 -1.145325 15 1 0 2.974572 1.379044 -1.014403 16 1 0 2.894264 -0.159057 -1.954475 17 16 0 -1.551825 0.107692 -0.281739 18 8 0 -1.769464 1.499249 -0.639004 19 8 0 -0.566159 -0.892775 -1.209621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102945 0.000000 3 C 1.488622 2.183165 0.000000 4 H 2.222822 2.458146 1.083798 0.000000 5 C 2.406315 3.361652 1.343127 2.156046 0.000000 6 H 3.439453 4.319988 2.162287 2.599773 1.079750 7 C 2.636140 3.738799 2.405189 3.442087 1.509764 8 H 3.743280 4.845724 3.372305 4.335752 2.212333 9 C 2.486793 3.461712 2.868980 3.902080 2.507479 10 C 1.506491 2.190231 2.493971 3.366906 2.874311 11 C 2.499668 2.675956 3.657395 4.361505 4.177352 12 H 2.780177 2.503098 4.039660 4.543986 4.826161 13 H 3.500710 3.756341 4.558746 5.314224 4.874611 14 C 3.761987 4.657114 4.168157 5.175872 3.657422 15 H 4.254032 4.979845 4.871069 5.824270 4.560610 16 H 4.610757 5.583575 4.810079 5.826125 4.030314 17 S 1.912846 2.513971 2.707247 3.500183 3.047813 18 O 2.696442 2.951919 3.907099 4.666763 4.342039 19 O 2.673076 3.660560 2.843594 3.831918 2.373416 6 7 8 9 10 6 H 0.000000 7 C 2.243218 0.000000 8 H 2.495880 1.107578 0.000000 9 C 3.377796 1.523482 2.224250 0.000000 10 C 3.903066 2.495759 3.484104 1.483764 0.000000 11 C 5.179928 3.767835 4.675579 2.492344 1.336446 12 H 5.836775 4.621978 5.604662 3.489837 2.133528 13 H 5.823474 4.249774 4.989804 2.782792 2.131729 14 C 4.356236 2.502201 2.697169 1.333802 2.503823 15 H 5.306497 3.508549 3.778993 2.130162 2.804219 16 H 4.530253 2.770544 2.509383 2.131403 3.497830 17 S 3.998421 2.693114 3.583883 3.014669 2.648534 18 O 5.350463 3.737146 4.573323 3.561186 2.976899 19 O 3.144034 1.455543 2.024857 2.368421 2.897841 11 12 13 14 15 11 C 0.000000 12 H 1.080079 0.000000 13 H 1.080995 1.801853 0.000000 14 C 3.004519 4.083710 2.783689 0.000000 15 H 2.793857 3.825111 2.199286 1.082255 0.000000 16 H 4.083995 5.162361 3.817841 1.080946 1.804422 17 S 3.592691 3.941684 4.407570 4.135118 4.758298 18 O 3.418029 3.600811 4.096718 4.411771 4.760383 19 O 4.083746 4.783494 4.663702 3.319455 4.211419 16 17 18 19 16 H 0.000000 17 S 4.757825 0.000000 18 O 5.121601 1.453078 0.000000 19 O 3.614924 1.683281 2.737759 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): 1.3298010 1.1503383 0.9651558 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 352.7064760144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000563 0.000070 0.000399 Rot= 1.000000 0.000011 0.000078 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291755650344E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=1.28D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-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= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-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 6 -0.002218037 0.001169699 -0.002289668 2 1 -0.000123448 0.000139629 -0.000135309 3 6 0.000437516 0.001765702 -0.000663626 4 1 0.000309601 0.000295429 0.000016575 5 6 0.001174491 0.001970320 -0.000345479 6 1 0.000440563 0.000348566 0.000123655 7 6 -0.001456999 0.001040232 -0.001957129 8 1 -0.000082836 0.000052270 -0.000113228 9 6 -0.000559828 0.000628561 -0.001083355 10 6 -0.001061208 0.000863929 -0.001502888 11 6 0.000557123 -0.000879183 0.002300175 12 1 -0.000044340 -0.000112277 0.000148862 13 1 0.000200081 -0.000180568 0.000537970 14 6 0.001697766 -0.001295600 0.001174846 15 1 0.000287344 -0.000225909 0.000200483 16 1 0.000145459 -0.000154114 0.000132362 17 16 -0.004311305 -0.003845410 0.009574115 18 8 0.005236639 -0.002496099 -0.003030195 19 8 -0.000628581 0.000914822 -0.003088165 ------------------------------------------------------------------- Cartesian Forces: Max 0.009574115 RMS 0.001990732 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 = 0.000000996 at pt 33 Maximum DWI gradient std dev = 0.008723267 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30335 NET REACTION COORDINATE UP TO THIS POINT = 3.95980 # 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 6 0 -0.413674 0.145517 1.243875 2 1 0 -0.885568 0.719029 2.060434 3 6 0 -0.165297 -1.284926 1.575571 4 1 0 -0.475915 -1.655513 2.545304 5 6 0 0.428797 -2.020405 0.622006 6 1 0 0.675816 -3.069189 0.691498 7 6 0 0.715601 -1.281734 -0.664558 8 1 0 1.161773 -1.906529 -1.463106 9 6 0 1.457067 0.021663 -0.392657 10 6 0 0.807541 0.822251 0.674400 11 6 0 1.174920 2.060279 1.017127 12 1 0 0.661681 2.652335 1.760564 13 1 0 2.010063 2.578802 0.567623 14 6 0 2.486936 0.420420 -1.140351 15 1 0 2.989063 1.369367 -1.004476 16 1 0 2.902564 -0.166802 -1.947179 17 16 0 -1.558964 0.101644 -0.269045 18 8 0 -1.754320 1.491722 -0.649446 19 8 0 -0.569518 -0.889789 -1.217323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103798 0.000000 3 C 1.489255 2.183969 0.000000 4 H 2.222903 2.457919 1.083605 0.000000 5 C 2.405763 3.361715 1.342819 2.156554 0.000000 6 H 3.438960 4.320012 2.161632 2.600301 1.079720 7 C 2.637124 3.740639 2.407109 3.444218 1.511006 8 H 3.744419 4.847731 3.373584 4.337324 2.213123 9 C 2.488624 3.462935 2.865862 3.896274 2.501384 10 C 1.507859 2.190517 2.489723 3.359592 2.868255 11 C 2.498272 2.670777 3.646703 4.343696 4.167110 12 H 2.776238 2.494308 4.027424 4.524101 4.815086 13 H 3.500385 3.751255 4.547147 5.293460 4.863750 14 C 3.764790 4.659182 4.161584 5.164497 3.646843 15 H 4.258111 4.982908 4.863323 5.810069 4.548732 16 H 4.612788 5.585303 4.803306 5.814876 4.019463 17 S 1.898036 2.502219 2.695829 3.490151 3.041095 18 O 2.682213 2.948768 3.896854 4.663243 4.326387 19 O 2.674630 3.664953 2.849524 3.840893 2.378667 6 7 8 9 10 6 H 0.000000 7 C 2.243985 0.000000 8 H 2.496047 1.107753 0.000000 9 C 3.367360 1.523990 2.225081 0.000000 10 C 3.893707 2.495600 3.484344 1.483724 0.000000 11 C 5.163970 3.769362 4.678386 2.494605 1.336092 12 H 5.820562 4.621799 5.605835 3.491337 2.133128 13 H 5.804770 4.254132 4.996164 2.786916 2.131415 14 C 4.337418 2.502266 2.697206 1.333673 2.505026 15 H 5.284716 3.508919 3.778998 2.130174 2.806599 16 H 4.510529 2.769657 2.508252 2.131084 3.498575 17 S 3.996382 2.691433 3.586217 3.019623 2.647586 18 O 5.339064 3.713865 4.551236 3.541189 2.960387 19 O 3.153449 1.452825 2.022755 2.370204 2.899309 11 12 13 14 15 11 C 0.000000 12 H 1.080112 0.000000 13 H 1.080917 1.801846 0.000000 14 C 3.010853 4.090025 2.793420 0.000000 15 H 2.802740 3.835122 2.211938 1.082171 0.000000 16 H 4.090447 5.168796 3.828725 1.080995 1.804436 17 S 3.600641 3.944186 4.424283 4.150916 4.778340 18 O 3.417773 3.604474 4.102875 4.401923 4.758224 19 O 4.091300 4.788560 4.676686 3.326331 4.220496 16 17 18 19 16 H 0.000000 17 S 4.774247 0.000000 18 O 5.110909 1.454368 0.000000 19 O 3.620878 1.691501 2.719896 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): 1.3343841 1.1489404 0.9671041 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 352.8366334731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000609 0.000035 0.000463 Rot= 1.000000 -0.000042 0.000076 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301042606652E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-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=5.74D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.44D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=2.23D-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 6 -0.000959138 0.000832794 -0.000812641 2 1 -0.000024862 0.000089978 -0.000035901 3 6 0.000799036 0.001222572 -0.000271290 4 1 0.000239386 0.000153709 0.000011772 5 6 0.000863210 0.001594625 -0.000531940 6 1 0.000262661 0.000240576 0.000015017 7 6 -0.001217742 0.001097751 -0.001506541 8 1 -0.000103760 0.000080700 -0.000119745 9 6 -0.000478704 0.000750187 -0.000988482 10 6 -0.000602029 0.000787345 -0.000936690 11 6 0.000682807 -0.000664331 0.001927030 12 1 0.000040147 -0.000115725 0.000192700 13 1 0.000123919 -0.000105305 0.000362169 14 6 0.001513090 -0.001051499 0.001155863 15 1 0.000238224 -0.000187649 0.000182560 16 1 0.000152317 -0.000134645 0.000147797 17 16 -0.004164413 -0.003029489 0.005982807 18 8 0.003964822 -0.002392085 -0.003111620 19 8 -0.001328970 0.000830490 -0.001662866 ------------------------------------------------------------------- Cartesian Forces: Max 0.005982807 RMS 0.001482632 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 = 0.000000397 at pt 27 Maximum DWI gradient std dev = 0.008813761 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30356 NET REACTION COORDINATE UP TO THIS POINT = 4.26335 # 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 6 0 -0.417255 0.149508 1.241009 2 1 0 -0.885982 0.723476 2.059614 3 6 0 -0.160044 -1.279215 1.574501 4 1 0 -0.460921 -1.648647 2.547613 5 6 0 0.432990 -2.012352 0.618679 6 1 0 0.690296 -3.058488 0.690540 7 6 0 0.709134 -1.275421 -0.672231 8 1 0 1.154449 -1.900380 -1.471361 9 6 0 1.453974 0.025881 -0.397461 10 6 0 0.804783 0.825864 0.670323 11 6 0 1.179137 2.057477 1.027345 12 1 0 0.666277 2.645308 1.774428 13 1 0 2.019307 2.575202 0.586636 14 6 0 2.495295 0.415196 -1.134064 15 1 0 3.005249 1.359044 -0.992379 16 1 0 2.912695 -0.175134 -1.937745 17 16 0 -1.567046 0.095787 -0.258488 18 8 0 -1.740177 1.482867 -0.663011 19 8 0 -0.575999 -0.887066 -1.222317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104201 0.000000 3 C 1.489504 2.184741 0.000000 4 H 2.223169 2.458818 1.083491 0.000000 5 C 2.404964 3.361657 1.342674 2.156882 0.000000 6 H 3.438156 4.319984 2.161082 2.600321 1.079708 7 C 2.638117 3.742054 2.409002 3.446117 1.511877 8 H 3.745564 4.849306 3.375058 4.338772 2.213890 9 C 2.490254 3.463993 2.863033 3.891570 2.495865 10 C 1.508813 2.190731 2.485918 3.354017 2.862930 11 C 2.496891 2.666431 3.636798 4.328551 4.157794 12 H 2.772652 2.486821 4.015552 4.506266 4.804579 13 H 3.499862 3.746901 4.536737 5.276160 4.854182 14 C 3.767560 4.661293 4.154297 5.153000 3.635685 15 H 4.261986 4.986009 4.854726 5.795867 4.536335 16 H 4.615023 5.587158 4.795477 5.802669 4.007445 17 S 1.890343 2.496284 2.688890 3.484359 3.035427 18 O 2.674558 2.952797 3.890036 4.663795 4.310678 19 O 2.677249 3.668924 2.854644 3.847807 2.381932 6 7 8 9 10 6 H 0.000000 7 C 2.244288 0.000000 8 H 2.496090 1.107921 0.000000 9 C 3.358612 1.524359 2.225637 0.000000 10 C 3.886091 2.495395 3.484463 1.483773 0.000000 11 C 5.150291 3.770633 4.680681 2.496596 1.335843 12 H 5.805917 4.621698 5.606848 3.492702 2.132747 13 H 5.789260 4.257769 5.001417 2.790535 2.131257 14 C 4.318991 2.502369 2.696949 1.333605 2.506450 15 H 5.263631 3.509280 3.778721 2.130189 2.809076 16 H 4.490064 2.769087 2.507074 2.130904 3.499616 17 S 3.993206 2.689311 3.586403 3.025023 2.649769 18 O 5.325711 3.688816 4.525335 3.520785 2.947245 19 O 3.158734 1.450856 2.020713 2.373742 2.902202 11 12 13 14 15 11 C 0.000000 12 H 1.080140 0.000000 13 H 1.080810 1.801793 0.000000 14 C 3.016794 4.096099 2.802320 0.000000 15 H 2.811010 3.844539 2.223602 1.082116 0.000000 16 H 4.096527 5.175086 3.838618 1.081025 1.804435 17 S 3.611525 3.952283 4.441134 4.167886 4.800031 18 O 3.421969 3.617098 4.109566 4.393294 4.758453 19 O 4.100221 4.795977 4.689907 3.337144 4.233582 16 17 18 19 16 H 0.000000 17 S 4.791805 0.000000 18 O 5.101287 1.455199 0.000000 19 O 3.631759 1.696214 2.699021 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): 1.3385968 1.1463951 0.9685731 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 352.9239770270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000661 0.000002 0.000486 Rot= 1.000000 -0.000090 0.000065 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308141160621E-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=6.43D-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=4.55D-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 6 -0.000384398 0.000545651 -0.000254456 2 1 0.000005525 0.000047283 0.000000986 3 6 0.000956718 0.000791981 -0.000117036 4 1 0.000213144 0.000084349 0.000007432 5 6 0.000630121 0.001163415 -0.000610933 6 1 0.000160291 0.000152948 -0.000043747 7 6 -0.001018519 0.001030223 -0.001164942 8 1 -0.000098055 0.000094453 -0.000111702 9 6 -0.000393072 0.000772306 -0.000803089 10 6 -0.000312794 0.000692757 -0.000488564 11 6 0.000736381 -0.000481300 0.001559723 12 1 0.000089980 -0.000102710 0.000187983 13 1 0.000092861 -0.000058764 0.000231605 14 6 0.001225860 -0.000807152 0.001133203 15 1 0.000193650 -0.000164116 0.000174655 16 1 0.000125536 -0.000102571 0.000139715 17 16 -0.003299912 -0.001981304 0.003860136 18 8 0.002684437 -0.002111830 -0.002971078 19 8 -0.001607754 0.000434382 -0.000729889 ------------------------------------------------------------------- Cartesian Forces: Max 0.003860136 RMS 0.001111472 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 = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009957934 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30406 NET REACTION COORDINATE UP TO THIS POINT = 4.56742 # 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 6 0 -0.418945 0.152911 1.239856 2 1 0 -0.885150 0.726264 2.060556 3 6 0 -0.152866 -1.274432 1.573641 4 1 0 -0.443736 -1.643752 2.549739 5 6 0 0.437199 -2.005055 0.614153 6 1 0 0.702170 -3.049264 0.686009 7 6 0 0.702307 -1.268308 -0.679971 8 1 0 1.146298 -1.892112 -1.480952 9 6 0 1.450392 0.030953 -0.402093 10 6 0 0.802854 0.829818 0.667660 11 6 0 1.184800 2.054994 1.037934 12 1 0 0.674920 2.638087 1.790752 13 1 0 2.028130 2.572329 0.603000 14 6 0 2.503974 0.410193 -1.126350 15 1 0 3.022547 1.348194 -0.977537 16 1 0 2.923201 -0.183008 -1.926986 17 16 0 -1.574916 0.091009 -0.249414 18 8 0 -1.728460 1.473316 -0.679198 19 8 0 -0.584986 -0.885843 -1.224791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104368 0.000000 3 C 1.489805 2.185431 0.000000 4 H 2.223602 2.459903 1.083407 0.000000 5 C 2.404434 3.361665 1.342611 2.157100 0.000000 6 H 3.437669 4.320136 2.160788 2.600396 1.079697 7 C 2.638713 3.742836 2.410420 3.447521 1.512559 8 H 3.746319 4.850253 3.376373 4.340088 2.214733 9 C 2.491042 3.464513 2.859718 3.886601 2.490912 10 C 1.509439 2.190946 2.482352 3.348845 2.858859 11 C 2.496135 2.663827 3.627866 4.314905 4.150000 12 H 2.770583 2.482274 4.005019 4.490167 4.795797 13 H 3.499621 3.744280 4.527302 5.260728 4.845992 14 C 3.769427 4.662878 4.145685 5.140166 3.624132 15 H 4.264904 4.988678 4.844577 5.780012 4.523470 16 H 4.616457 5.588453 4.786208 5.788878 3.994678 17 S 1.886274 2.493048 2.685178 3.481986 3.031145 18 O 2.672278 2.962348 3.886888 4.668262 4.296731 19 O 2.679751 3.671851 2.858137 3.852461 2.383109 6 7 8 9 10 6 H 0.000000 7 C 2.244483 0.000000 8 H 2.496391 1.108076 0.000000 9 C 3.351348 1.524770 2.225890 0.000000 10 C 3.880432 2.495666 3.484737 1.483867 0.000000 11 C 5.139088 3.772046 4.682512 2.498191 1.335680 12 H 5.793718 4.622245 5.607937 3.493863 2.132497 13 H 5.776450 4.260788 5.005169 2.793312 2.131156 14 C 4.301044 2.502523 2.696226 1.333569 2.507661 15 H 5.243011 3.509720 3.778004 2.130243 2.811125 16 H 4.469467 2.768626 2.505467 2.130786 3.500553 17 S 3.990169 2.686795 3.585312 3.029753 2.653423 18 O 5.312766 3.664032 4.498128 3.501757 2.938651 19 O 3.160429 1.449217 2.018797 2.379098 2.907054 11 12 13 14 15 11 C 0.000000 12 H 1.080144 0.000000 13 H 1.080745 1.801737 0.000000 14 C 3.021542 4.101028 2.809255 0.000000 15 H 2.817624 3.852091 2.232817 1.082085 0.000000 16 H 4.101395 5.180244 3.846280 1.081045 1.804412 17 S 3.623609 3.963793 4.457074 4.184285 4.821550 18 O 3.431323 3.637799 4.118718 4.386761 4.762010 19 O 4.111033 4.806137 4.704057 3.351279 4.250453 16 17 18 19 16 H 0.000000 17 S 4.808575 0.000000 18 O 5.092970 1.455700 0.000000 19 O 3.646153 1.698694 2.677842 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): 1.3424684 1.1431799 0.9694519 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 352.9733542330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000715 -0.000019 0.000493 Rot= 1.000000 -0.000126 0.000054 0.000066 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.313617680769E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=8.71D-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 6 -0.000130264 0.000360082 -0.000073921 2 1 0.000012844 0.000020293 0.000013133 3 6 0.000922271 0.000505221 -0.000113359 4 1 0.000183948 0.000052301 -0.000004830 5 6 0.000507209 0.000801607 -0.000584329 6 1 0.000107532 0.000098160 -0.000060595 7 6 -0.000805928 0.000844709 -0.000901048 8 1 -0.000081279 0.000090826 -0.000095870 9 6 -0.000303522 0.000679646 -0.000608075 10 6 -0.000146859 0.000581740 -0.000216136 11 6 0.000712396 -0.000362100 0.001227866 12 1 0.000105239 -0.000086050 0.000153616 13 1 0.000078249 -0.000039467 0.000154522 14 6 0.000903640 -0.000588997 0.001062436 15 1 0.000141924 -0.000144500 0.000162632 16 1 0.000093720 -0.000069682 0.000120020 17 16 -0.002369899 -0.001047922 0.002573020 18 8 0.001619127 -0.001733374 -0.002608656 19 8 -0.001550346 0.000037508 -0.000200425 ------------------------------------------------------------------- Cartesian Forces: Max 0.002608656 RMS 0.000826351 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012717266 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30439 NET REACTION COORDINATE UP TO THIS POINT = 4.87180 # 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 6 0 -0.419529 0.155968 1.239348 2 1 0 -0.883687 0.727683 2.062430 3 6 0 -0.144473 -1.270351 1.572364 4 1 0 -0.425238 -1.639952 2.551233 5 6 0 0.441901 -1.998589 0.608840 6 1 0 0.713236 -3.041212 0.679552 7 6 0 0.695460 -1.261047 -0.687787 8 1 0 1.138023 -1.882582 -1.491498 9 6 0 1.446448 0.036335 -0.406373 10 6 0 0.801583 0.833936 0.666082 11 6 0 1.191790 2.052565 1.048782 12 1 0 0.686425 2.630944 1.808218 13 1 0 2.037588 2.569299 0.618019 14 6 0 2.512509 0.405561 -1.117360 15 1 0 3.039966 1.337185 -0.960053 16 1 0 2.933613 -0.189831 -1.915393 17 16 0 -1.582184 0.087656 -0.241363 18 8 0 -1.719767 1.463585 -0.697211 19 8 0 -0.595644 -0.886565 -1.225190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104429 0.000000 3 C 1.490282 2.186033 0.000000 4 H 2.224051 2.460650 1.083336 0.000000 5 C 2.404520 3.361944 1.342589 2.157183 0.000000 6 H 3.437803 4.320542 2.160724 2.600546 1.079669 7 C 2.639126 3.743321 2.411195 3.448302 1.513111 8 H 3.746889 4.850897 3.377407 4.341235 2.215731 9 C 2.490900 3.464460 2.855496 3.880796 2.486099 10 C 1.509764 2.191167 2.478788 3.343502 2.855844 11 C 2.495945 2.662780 3.619600 4.301955 4.143397 12 H 2.769883 2.480378 3.995763 4.475312 4.788620 13 H 3.499663 3.743223 4.518304 5.246010 4.838585 14 C 3.770041 4.663579 4.135558 5.125724 3.612079 15 H 4.266233 4.990185 4.832498 5.761954 4.509852 16 H 4.616874 5.588979 4.775624 5.773688 3.981456 17 S 1.883862 2.490983 2.683431 3.481629 3.028561 18 O 2.674088 2.975937 3.886764 4.675482 4.285467 19 O 2.681761 3.673855 2.859573 3.854608 2.382597 6 7 8 9 10 6 H 0.000000 7 C 2.244754 0.000000 8 H 2.497264 1.108205 0.000000 9 C 3.344866 1.525246 2.225952 0.000000 10 C 3.876178 2.496633 3.485371 1.483974 0.000000 11 C 5.129514 3.773863 4.684154 2.499503 1.335582 12 H 5.783421 4.623605 5.609277 3.494860 2.132364 13 H 5.765027 4.263565 5.007847 2.795485 2.131081 14 C 4.283284 2.502754 2.695327 1.333534 2.508273 15 H 5.222293 3.510220 3.777132 2.130275 2.812105 16 H 4.449066 2.768365 2.503845 2.130716 3.501094 17 S 3.988339 2.684391 3.583880 3.033558 2.657580 18 O 5.301715 3.641021 4.471542 3.485190 2.934661 19 O 3.159702 1.447753 2.017070 2.385864 2.913636 11 12 13 14 15 11 C 0.000000 12 H 1.080120 0.000000 13 H 1.080716 1.801670 0.000000 14 C 3.024747 4.104378 2.814046 0.000000 15 H 2.821869 3.856980 2.239013 1.082073 0.000000 16 H 4.104708 5.183812 3.851472 1.081054 1.804374 17 S 3.635969 3.976894 4.472118 4.199397 4.841705 18 O 3.445658 3.664651 4.131605 4.382705 4.768661 19 O 4.123634 4.818520 4.719569 3.367763 4.270015 16 17 18 19 16 H 0.000000 17 S 4.824085 0.000000 18 O 5.086423 1.455990 0.000000 19 O 3.662987 1.700083 2.658123 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): 1.3461218 1.1395539 0.9697138 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 352.9905946748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000763 -0.000033 0.000501 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317763806444E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=6.82D-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 6 -0.000026590 0.000243743 -0.000032277 2 1 0.000013102 0.000006577 0.000013266 3 6 0.000756860 0.000324654 -0.000136165 4 1 0.000143095 0.000035853 -0.000016114 5 6 0.000432840 0.000538124 -0.000479730 6 1 0.000079223 0.000066413 -0.000053924 7 6 -0.000588938 0.000621089 -0.000666852 8 1 -0.000063238 0.000076154 -0.000074504 9 6 -0.000198031 0.000534042 -0.000448477 10 6 -0.000048202 0.000460177 -0.000077113 11 6 0.000626523 -0.000302013 0.000928129 12 1 0.000097989 -0.000071516 0.000112228 13 1 0.000065785 -0.000033402 0.000108199 14 6 0.000609003 -0.000406280 0.000909746 15 1 0.000089149 -0.000123089 0.000138094 16 1 0.000066779 -0.000042744 0.000095530 17 16 -0.001615075 -0.000393944 0.001678061 18 8 0.000843048 -0.001333998 -0.002069373 19 8 -0.001283321 -0.000199840 0.000071275 ------------------------------------------------------------------- Cartesian Forces: Max 0.002069373 RMS 0.000596688 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 = 0.017047554 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30462 NET REACTION COORDINATE UP TO THIS POINT = 5.17642 # 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 6 0 -0.419557 0.158928 1.238842 2 1 0 -0.881930 0.728331 2.064552 3 6 0 -0.135558 -1.266631 1.570482 4 1 0 -0.406588 -1.636612 2.551876 5 6 0 0.447441 -1.992672 0.603254 6 1 0 0.724836 -3.033740 0.672587 7 6 0 0.688882 -1.253971 -0.695559 8 1 0 1.129872 -1.872517 -1.502567 9 6 0 1.442394 0.041717 -0.410411 10 6 0 0.800857 0.838020 0.665151 11 6 0 1.200102 2.049765 1.060006 12 1 0 0.700097 2.623548 1.826387 13 1 0 2.048405 2.565410 0.632901 14 6 0 2.520780 0.401326 -1.107530 15 1 0 3.056850 1.326357 -0.940695 16 1 0 2.943990 -0.195541 -1.903339 17 16 0 -1.588946 0.085609 -0.234190 18 8 0 -1.714189 1.453956 -0.716176 19 8 0 -0.607212 -0.889032 -1.223915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104449 0.000000 3 C 1.490926 2.186562 0.000000 4 H 2.224453 2.460973 1.083272 0.000000 5 C 2.405211 3.362510 1.342591 2.157145 0.000000 6 H 3.438519 4.321163 2.160826 2.600735 1.079620 7 C 2.639474 3.743686 2.411390 3.448522 1.513568 8 H 3.747375 4.851401 3.378171 4.342219 2.216897 9 C 2.490108 3.464010 2.850552 3.874361 2.481167 10 C 1.509867 2.191376 2.475087 3.337883 2.853340 11 C 2.496105 2.662735 3.611517 4.289114 4.137199 12 H 2.770052 2.480197 3.987142 4.460947 4.782193 13 H 3.499880 3.743174 4.509246 5.231295 4.831157 14 C 3.769589 4.663419 4.124314 5.110180 3.599548 15 H 4.265991 4.990304 4.818824 5.742181 4.495414 16 H 4.616535 5.588861 4.764271 5.757777 3.968053 17 S 1.882198 2.489414 2.682859 3.482267 3.027777 18 O 2.678668 2.991928 3.888762 4.684185 4.277006 19 O 2.683021 3.674963 2.858966 3.854312 2.380936 6 7 8 9 10 6 H 0.000000 7 C 2.245149 0.000000 8 H 2.498757 1.108302 0.000000 9 C 3.338594 1.525745 2.225930 0.000000 10 C 3.872514 2.498099 3.486296 1.484083 0.000000 11 C 5.120351 3.775979 4.685723 2.500618 1.335526 12 H 5.773800 4.625525 5.610814 3.495729 2.132306 13 H 5.753598 4.266237 5.009902 2.797280 2.131031 14 C 4.265432 2.503114 2.694632 1.333495 2.508233 15 H 5.201097 3.510763 3.776472 2.130250 2.811888 16 H 4.428929 2.768487 2.502776 2.130707 3.501201 17 S 3.988254 2.682505 3.582598 3.036775 2.661972 18 O 5.293102 3.620503 4.446630 3.471589 2.934774 19 O 3.157664 1.446443 2.015527 2.393526 2.921290 11 12 13 14 15 11 C 0.000000 12 H 1.080079 0.000000 13 H 1.080707 1.801589 0.000000 14 C 3.026508 4.106217 2.817001 0.000000 15 H 2.823763 3.859239 2.242413 1.082075 0.000000 16 H 4.106575 5.185862 3.854534 1.081050 1.804327 17 S 3.648511 3.990843 4.486823 4.213342 4.860249 18 O 3.464520 3.696126 4.148789 4.381341 4.778023 19 O 4.137536 4.832351 4.736374 3.385691 4.291097 16 17 18 19 16 H 0.000000 17 S 4.838658 0.000000 18 O 5.082207 1.456149 0.000000 19 O 3.681519 1.700965 2.640605 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): 1.3497501 1.1355401 0.9693838 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 352.9812290749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000806 -0.000042 0.000514 Rot= 1.000000 -0.000170 0.000049 0.000074 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320729799932E-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=1.27D-02 Max=8.92D-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=6.93D-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 6 0.000001778 0.000163585 -0.000037705 2 1 0.000009750 0.000001864 0.000007116 3 6 0.000526253 0.000211861 -0.000127004 4 1 0.000096959 0.000026676 -0.000020955 5 6 0.000347212 0.000351081 -0.000332577 6 1 0.000058108 0.000047014 -0.000037594 7 6 -0.000383789 0.000408125 -0.000440959 8 1 -0.000046006 0.000056171 -0.000049176 9 6 -0.000080387 0.000382910 -0.000324093 10 6 0.000012135 0.000344426 -0.000014524 11 6 0.000494257 -0.000275515 0.000652244 12 1 0.000079168 -0.000060066 0.000072108 13 1 0.000051024 -0.000031741 0.000075566 14 6 0.000355389 -0.000260128 0.000680675 15 1 0.000041920 -0.000099529 0.000100904 16 1 0.000043065 -0.000023568 0.000068711 17 16 -0.001037661 -0.000029780 0.000976240 18 8 0.000331929 -0.000951667 -0.001421261 19 8 -0.000901104 -0.000261719 0.000172285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421261 RMS 0.000398777 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 = 0.024208922 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30478 NET REACTION COORDINATE UP TO THIS POINT = 5.48120 # 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 6 0 -0.419494 0.162120 1.237825 2 1 0 -0.880307 0.729052 2.066115 3 6 0 -0.126699 -1.262761 1.568137 4 1 0 -0.388691 -1.632942 2.551840 5 6 0 0.453894 -1.986829 0.597960 6 1 0 0.737664 -3.026175 0.666289 7 6 0 0.682806 -1.247166 -0.703035 8 1 0 1.122017 -1.862495 -1.513554 9 6 0 1.438517 0.047031 -0.414414 10 6 0 0.800670 0.841955 0.664511 11 6 0 1.210159 2.046006 1.072114 12 1 0 0.716096 2.615188 1.845681 13 1 0 2.061593 2.559814 0.649034 14 6 0 2.528766 0.397449 -1.097549 15 1 0 3.072887 1.315922 -0.920775 16 1 0 2.954290 -0.200439 -1.891336 17 16 0 -1.595473 0.084438 -0.228022 18 8 0 -1.711912 1.444487 -0.735247 19 8 0 -0.618948 -0.892759 -1.221411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104456 0.000000 3 C 1.491684 2.187058 0.000000 4 H 2.224822 2.461022 1.083211 0.000000 5 C 2.406287 3.363269 1.342612 2.157042 0.000000 6 H 3.439607 4.321929 2.161038 2.600976 1.079553 7 C 2.639715 3.743922 2.411175 3.448353 1.513965 8 H 3.747721 4.851746 3.378727 4.343082 2.218184 9 C 2.489045 3.463397 2.845341 3.867772 2.476079 10 C 1.509856 2.191557 2.471109 3.331922 2.850737 11 C 2.496448 2.663166 3.602938 4.275578 4.130437 12 H 2.770667 2.480847 3.978167 4.445877 4.775365 13 H 3.500201 3.743606 4.499495 5.215723 4.822786 14 C 3.768500 4.662672 4.112624 5.094319 3.586729 15 H 4.264685 4.989356 4.804335 5.721659 4.480384 16 H 4.615791 5.588337 4.752787 5.741899 3.954714 17 S 1.880869 2.487982 2.682989 3.483296 3.028580 18 O 2.684739 3.008495 3.892001 4.693232 4.271075 19 O 2.683355 3.675105 2.856709 3.852053 2.378674 6 7 8 9 10 6 H 0.000000 7 C 2.245647 0.000000 8 H 2.500719 1.108367 0.000000 9 C 3.332223 1.526220 2.225887 0.000000 10 C 3.868644 2.499700 3.487303 1.484194 0.000000 11 C 5.110280 3.778125 4.687198 2.501561 1.335500 12 H 5.763368 4.627617 5.612386 3.496476 2.132292 13 H 5.740763 4.268751 5.011627 2.798789 2.131011 14 C 4.247396 2.503591 2.694318 1.333458 2.507740 15 H 5.179367 3.511312 3.776190 2.130176 2.810827 16 H 4.409043 2.768995 2.502474 2.130754 3.501003 17 S 3.989892 2.681299 3.581605 3.039940 2.666824 18 O 5.286922 3.602875 4.424144 3.461361 2.938611 19 O 3.155197 1.445297 2.014124 2.401585 2.929377 11 12 13 14 15 11 C 0.000000 12 H 1.080034 0.000000 13 H 1.080711 1.801497 0.000000 14 C 3.027194 4.106914 2.818622 0.000000 15 H 2.823895 3.859512 2.243721 1.082085 0.000000 16 H 4.107377 5.186769 3.856084 1.081036 1.804274 17 S 3.661922 4.006032 4.502316 4.226512 4.877504 18 O 3.488105 3.731884 4.171274 4.383025 4.790120 19 O 4.152376 4.847173 4.754379 3.404127 4.312574 16 17 18 19 16 H 0.000000 17 S 4.852640 0.000000 18 O 5.080922 1.456217 0.000000 19 O 3.700829 1.701569 2.625575 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): 1.3535727 1.1309479 0.9685056 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 352.9479561923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000853 -0.000050 0.000539 Rot= 1.000000 -0.000181 0.000050 0.000081 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322592947655E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-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=9.02D-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=7.10D-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 6 -0.000000893 0.000103647 -0.000046605 2 1 0.000004426 0.000002431 -0.000000481 3 6 0.000277927 0.000136330 -0.000079516 4 1 0.000051885 0.000021057 -0.000019626 5 6 0.000218787 0.000206587 -0.000174078 6 1 0.000034572 0.000033104 -0.000019541 7 6 -0.000200461 0.000216569 -0.000223798 8 1 -0.000028626 0.000033750 -0.000022344 9 6 0.000031330 0.000241541 -0.000214415 10 6 0.000053587 0.000254488 0.000019764 11 6 0.000323507 -0.000257958 0.000387511 12 1 0.000054539 -0.000050565 0.000033149 13 1 0.000031618 -0.000031137 0.000048230 14 6 0.000129342 -0.000141594 0.000402915 15 1 0.000002070 -0.000074006 0.000055530 16 1 0.000019589 -0.000010486 0.000040338 17 16 -0.000563834 0.000106370 0.000406987 18 8 0.000028889 -0.000596020 -0.000741563 19 8 -0.000468254 -0.000194107 0.000147544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741563 RMS 0.000220714 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 = 0.040013474 at pt 73 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30468 NET REACTION COORDINATE UP TO THIS POINT = 5.78588 # 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 6 0 -0.419858 0.166479 1.235579 2 1 0 -0.879738 0.731812 2.065498 3 6 0 -0.119065 -1.257556 1.565945 4 1 0 -0.373420 -1.627113 2.551805 5 6 0 0.460528 -1.980370 0.594194 6 1 0 0.750849 -3.017819 0.662698 7 6 0 0.677835 -1.240891 -0.709319 8 1 0 1.115433 -1.853768 -1.522617 9 6 0 1.435289 0.052249 -0.418455 10 6 0 0.801571 0.845611 0.664194 11 6 0 1.224087 2.039938 1.086893 12 1 0 0.736733 2.604368 1.868104 13 1 0 2.080504 2.550234 0.669614 14 6 0 2.535593 0.394424 -1.089446 15 1 0 3.086615 1.307046 -0.903990 16 1 0 2.962970 -0.204339 -1.881557 17 16 0 -1.601818 0.083236 -0.223660 18 8 0 -1.714843 1.434963 -0.753262 19 8 0 -0.629181 -0.896922 -1.218688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104471 0.000000 3 C 1.492480 2.187639 0.000000 4 H 2.225215 2.461174 1.083139 0.000000 5 C 2.407368 3.364072 1.342642 2.156966 0.000000 6 H 3.440713 4.322776 2.161279 2.601301 1.079481 7 C 2.639745 3.743955 2.410841 3.448077 1.514331 8 H 3.747821 4.851856 3.379152 4.343843 2.219418 9 C 2.488061 3.462828 2.840677 3.861882 2.471266 10 C 1.509832 2.191667 2.466584 3.325364 2.847346 11 C 2.496901 2.663634 3.592634 4.259726 4.121729 12 H 2.771479 2.481615 3.967134 4.427790 4.766441 13 H 3.500631 3.744087 4.487848 5.197559 4.812108 14 C 3.767279 4.661759 4.102115 5.080126 3.574938 15 H 4.263098 4.988057 4.791048 5.702951 4.466317 16 H 4.614930 5.587668 4.742729 5.728044 3.942822 17 S 1.879717 2.486422 2.683088 3.483886 3.029955 18 O 2.691009 3.022786 3.895496 4.700978 4.267596 19 O 2.682921 3.674429 2.853849 3.849053 2.376524 6 7 8 9 10 6 H 0.000000 7 C 2.246161 0.000000 8 H 2.502706 1.108406 0.000000 9 C 3.326059 1.526613 2.225844 0.000000 10 C 3.863763 2.501068 3.488166 1.484301 0.000000 11 C 5.097529 3.780027 4.688528 2.502316 1.335519 12 H 5.749973 4.629535 5.613856 3.497091 2.132330 13 H 5.724618 4.271014 5.013230 2.800023 2.131065 14 C 4.230688 2.504000 2.694227 1.333410 2.507121 15 H 5.158951 3.511709 3.776110 2.130056 2.809546 16 H 4.391172 2.769553 2.502569 2.130802 3.500698 17 S 3.992144 2.680670 3.580883 3.043505 2.673159 18 O 5.283166 3.589851 4.406600 3.456490 2.947687 19 O 3.153141 1.444320 2.012860 2.409010 2.937468 11 12 13 14 15 11 C 0.000000 12 H 1.079994 0.000000 13 H 1.080728 1.801397 0.000000 14 C 3.027246 4.106928 2.819382 0.000000 15 H 2.823075 3.858691 2.243659 1.082081 0.000000 16 H 4.107577 5.186996 3.856798 1.081022 1.804220 17 S 3.678583 4.024973 4.521450 4.238466 4.893052 18 O 3.519869 3.774824 4.203935 4.388843 4.805526 19 O 4.168387 4.863439 4.773988 3.420536 4.331702 16 17 18 19 16 H 0.000000 17 S 4.865040 0.000000 18 O 5.083532 1.456166 0.000000 19 O 3.717878 1.702002 2.613995 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): 1.3577167 1.1251303 0.9671516 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 352.8815239080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000899 -0.000047 0.000589 Rot= 1.000000 -0.000182 0.000044 0.000106 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323429839728E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-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=7.48D-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=4.87D-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 6 -0.000001098 0.000053341 -0.000031051 2 1 -0.000000457 0.000004388 -0.000004240 3 6 0.000048579 0.000064655 -0.000012446 4 1 0.000011955 0.000014199 -0.000013209 5 6 0.000051273 0.000072815 -0.000034186 6 1 0.000006528 0.000019011 -0.000004751 7 6 -0.000048748 0.000050092 -0.000032602 8 1 -0.000009808 0.000010391 0.000000164 9 6 0.000090437 0.000108892 -0.000089524 10 6 0.000095653 0.000228099 0.000067651 11 6 0.000102575 -0.000252460 0.000107895 12 1 0.000026029 -0.000043893 -0.000007709 13 1 -0.000000164 -0.000034460 0.000021598 14 6 -0.000052371 -0.000030692 0.000108481 15 1 -0.000023550 -0.000040032 0.000009927 16 1 -0.000001746 -0.000000185 0.000010672 17 16 -0.000144182 0.000099818 0.000003561 18 8 -0.000086132 -0.000265117 -0.000145788 19 8 -0.000064772 -0.000058862 0.000045558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265117 RMS 0.000080356 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 = 0.104355037 at pt 149 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30102 NET REACTION COORDINATE UP TO THIS POINT = 6.08690 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001274 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 6 0 -0.209844 0.097593 1.488176 2 1 0 -0.768186 0.703037 2.203078 3 6 0 -0.170105 -1.276234 1.605102 4 1 0 -0.710718 -1.783938 2.404661 5 6 0 0.446843 -2.054038 0.591181 6 1 0 0.364875 -3.135732 0.614350 7 6 0 0.976288 -1.398919 -0.505835 8 1 0 1.261057 -1.942893 -1.407900 9 6 0 1.469082 -0.003082 -0.371874 10 6 0 0.823947 0.802580 0.698655 11 6 0 1.162648 2.071369 0.972980 12 1 0 0.693572 2.655723 1.750883 13 1 0 1.923569 2.617425 0.435630 14 6 0 2.453179 0.449835 -1.161302 15 1 0 2.867696 1.445695 -1.086025 16 1 0 2.912297 -0.142168 -1.940066 17 16 0 -1.575795 0.125417 -0.427813 18 8 0 -1.838628 1.512991 -0.615305 19 8 0 -0.765577 -0.806486 -1.205576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090593 0.000000 3 C 1.379366 2.152391 0.000000 4 H 2.151970 2.495793 1.090560 0.000000 5 C 2.421850 3.417012 1.419028 2.168320 0.000000 6 H 3.398274 4.306278 2.173828 2.487863 1.085042 7 C 2.760895 3.847027 2.405270 3.386032 1.383089 8 H 3.835935 4.915073 3.401594 4.295205 2.161394 9 C 2.507731 3.483439 2.866406 3.953748 2.485733 10 C 1.479552 2.192735 2.476136 3.457705 2.883405 11 C 2.458649 2.667133 3.658176 4.519138 4.204419 12 H 2.725657 2.480766 4.028334 4.702132 4.856710 13 H 3.465380 3.746238 4.572932 5.494410 4.901784 14 C 3.772996 4.664800 4.184963 5.264606 3.655949 15 H 4.232629 4.958768 4.886644 5.951509 4.574022 16 H 4.643070 5.605887 4.832755 5.890526 4.017577 17 S 2.353213 2.812021 2.841361 3.523763 3.143158 18 O 3.013457 3.121723 3.936236 4.611086 4.404847 19 O 2.895254 3.727947 2.911213 3.740619 2.500936 6 7 8 9 10 6 H 0.000000 7 C 2.155263 0.000000 8 H 2.513067 1.091203 0.000000 9 C 3.464882 1.486322 2.208958 0.000000 10 C 3.965873 2.514081 3.488017 1.487051 0.000000 11 C 5.280053 3.776841 4.668252 2.491161 1.341566 12 H 5.911066 4.648960 5.607782 3.489521 2.135022 13 H 5.963244 4.232578 4.963268 2.779510 2.138227 14 C 4.513340 2.455348 2.684606 1.340439 2.497652 15 H 5.490433 3.464949 3.763963 2.136606 2.788475 16 H 4.687838 2.717457 2.500481 2.135753 3.495226 17 S 3.935404 2.973688 3.645026 3.048101 2.736100 18 O 5.289433 4.051538 4.709500 3.646735 3.052947 19 O 3.164718 1.968428 2.332296 2.516787 2.956649 11 12 13 14 15 11 C 0.000000 12 H 1.080108 0.000000 13 H 1.079779 1.801180 0.000000 14 C 2.974895 4.054994 2.743925 0.000000 15 H 2.745571 3.773464 2.140038 1.081309 0.000000 16 H 4.055473 5.135566 3.773178 1.080616 1.803520 17 S 3.639783 4.037225 4.381916 4.108027 4.681986 18 O 3.441235 3.649208 4.059355 4.455111 4.730285 19 O 4.092213 4.780863 4.652765 3.455530 4.276363 16 17 18 19 16 H 0.000000 17 S 4.743573 0.000000 18 O 5.202483 1.424638 0.000000 19 O 3.808878 1.459388 2.622943 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): 1.2933483 1.0957759 0.9332279 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 349.2209429119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= -0.009993 -0.000690 -0.005713 Rot= 1.000000 0.000138 -0.000186 0.000393 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917739383578E-02 A.U. after 19 cycles NFock= 18 Conv=0.49D-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=3.22D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.73D-05 Max=9.72D-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=2.36D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-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=5.10D-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. 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 6 0.002195098 0.000034409 0.002529157 2 1 0.000142221 -0.000004077 0.000152514 3 6 -0.000122128 -0.000053027 0.000386625 4 1 -0.000104809 -0.000003420 -0.000157714 5 6 0.000361519 -0.000384970 0.000029487 6 1 -0.000177041 0.000069299 -0.000055624 7 6 0.004088771 -0.001280984 0.001782395 8 1 0.000369417 -0.000108101 0.000153213 9 6 0.000403260 -0.000440941 0.000250792 10 6 0.000205590 -0.000212457 0.000180644 11 6 -0.000126392 -0.000038030 -0.000203401 12 1 0.000015475 -0.000008271 0.000006343 13 1 -0.000056268 0.000015767 -0.000064878 14 6 -0.000229524 0.000200761 -0.000053882 15 1 -0.000116132 0.000047907 -0.000091453 16 1 0.000032393 0.000005617 0.000038249 17 16 -0.002263982 0.000977467 -0.002727577 18 8 -0.000608726 0.000234257 0.000113888 19 8 -0.004008741 0.000948793 -0.002268778 ------------------------------------------------------------------- Cartesian Forces: Max 0.004088771 RMS 0.001110519 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 = 0.000007436 at pt 16 Maximum DWI gradient std dev = 0.039843509 at pt 21 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30501 NET REACTION COORDINATE UP TO THIS POINT = 0.30501 # 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 6 0 -0.196562 0.095361 1.503322 2 1 0 -0.759118 0.703352 2.212833 3 6 0 -0.171106 -1.273953 1.607724 4 1 0 -0.721060 -1.786827 2.397396 5 6 0 0.450068 -2.055482 0.589021 6 1 0 0.351997 -3.136239 0.610945 7 6 0 0.999832 -1.407963 -0.493256 8 1 0 1.282831 -1.948748 -1.397356 9 6 0 1.471324 -0.005373 -0.369905 10 6 0 0.825487 0.801232 0.699721 11 6 0 1.161988 2.071324 0.971646 12 1 0 0.694471 2.655443 1.750765 13 1 0 1.919672 2.618709 0.430782 14 6 0 2.452072 0.451292 -1.161930 15 1 0 2.859904 1.450073 -1.092222 16 1 0 2.914431 -0.141463 -1.938204 17 16 0 -1.580424 0.126945 -0.434420 18 8 0 -1.841441 1.514283 -0.614818 19 8 0 -0.784254 -0.801149 -1.214828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090654 0.000000 3 C 1.373524 2.149802 0.000000 4 H 2.148743 2.497300 1.090445 0.000000 5 C 2.424913 3.421997 1.426324 2.171160 0.000000 6 H 3.397130 4.306167 2.176077 2.482694 1.085419 7 C 2.770861 3.856744 2.408977 3.385391 1.375807 8 H 3.844597 4.923074 3.405846 4.294408 2.156521 9 C 2.510174 3.485354 2.866686 3.954502 2.483033 10 C 1.479397 2.193185 2.474684 3.460052 2.883403 11 C 2.456170 2.665059 3.656859 4.523712 4.205207 12 H 2.721983 2.477314 4.026145 4.706977 4.858210 13 H 3.463535 3.744357 4.572676 5.499981 4.902330 14 C 3.774324 4.665222 4.186707 5.267518 3.654828 15 H 4.232504 4.957650 4.888461 5.956363 4.574146 16 H 4.645263 5.607118 4.834943 5.892491 4.015398 17 S 2.381368 2.831031 2.849394 3.524232 3.151717 18 O 3.034054 3.134429 3.937509 4.607170 4.409474 19 O 2.921892 3.743396 2.926824 3.744825 2.520074 6 7 8 9 10 6 H 0.000000 7 C 2.150787 0.000000 8 H 2.511944 1.090841 0.000000 9 C 3.466596 1.484851 2.206330 0.000000 10 C 3.966832 2.516771 3.488451 1.487218 0.000000 11 C 5.282509 3.778581 4.667736 2.491610 1.341756 12 H 5.912703 4.651897 5.608513 3.490084 2.135405 13 H 5.967369 4.232498 4.960778 2.779913 2.138408 14 C 4.519268 2.452134 2.680064 1.340788 2.496794 15 H 5.497694 3.462225 3.759289 2.137339 2.787635 16 H 4.693923 2.712487 2.494176 2.135565 3.494426 17 S 3.933879 3.002853 3.665240 3.055297 2.743965 18 O 5.285926 4.077638 4.729274 3.652910 3.057607 19 O 3.174454 2.017882 2.371316 2.536688 2.970588 11 12 13 14 15 11 C 0.000000 12 H 1.080182 0.000000 13 H 1.079930 1.801339 0.000000 14 C 2.973376 4.053546 2.741874 0.000000 15 H 2.743797 3.771550 2.137589 1.081087 0.000000 16 H 4.053975 5.134141 3.770966 1.080619 1.803233 17 S 3.643962 4.042707 4.382708 4.110413 4.679732 18 O 3.442057 3.650901 4.056970 4.456853 4.725959 19 O 4.101174 4.788465 4.659901 3.470621 4.285198 16 17 18 19 16 H 0.000000 17 S 4.747329 0.000000 18 O 5.206838 1.423158 0.000000 19 O 3.826059 1.450615 2.615126 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): 1.2902726 1.0893195 0.9295861 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 348.8252304171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= -0.000012 -0.000031 -0.000004 Rot= 1.000000 0.000009 0.000027 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.827950805609E-02 A.U. after 15 cycles NFock= 14 Conv=0.73D-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=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.31D-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=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.47D-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=4.13D-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 6 0.003550763 -0.000276593 0.003943223 2 1 0.000244844 0.000004588 0.000250710 3 6 -0.000166545 0.000109037 0.000587888 4 1 -0.000193770 -0.000033601 -0.000194344 5 6 0.000612062 -0.000483277 -0.000073158 6 1 -0.000264164 0.000050200 -0.000076630 7 6 0.006243991 -0.002114230 0.003072674 8 1 0.000584099 -0.000175122 0.000251260 9 6 0.000787080 -0.000662177 0.000569693 10 6 0.000458113 -0.000385132 0.000377634 11 6 -0.000188983 -0.000032179 -0.000383891 12 1 0.000022541 -0.000009235 -0.000003600 13 1 -0.000101840 0.000028569 -0.000114351 14 6 -0.000341590 0.000404443 -0.000158364 15 1 -0.000196966 0.000087310 -0.000151633 16 1 0.000050973 0.000021029 0.000049168 17 16 -0.003612004 0.001432538 -0.004567185 18 8 -0.001042858 0.000498196 0.000221482 19 8 -0.006445746 0.001535638 -0.003600577 ------------------------------------------------------------------- Cartesian Forces: Max 0.006445746 RMS 0.001774718 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 = 0.000005550 at pt 14 Maximum DWI gradient std dev = 0.025567078 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.61000 # 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 6 0 -0.183105 0.093246 1.518132 2 1 0 -0.747981 0.703347 2.224069 3 6 0 -0.171965 -1.272432 1.610237 4 1 0 -0.730717 -1.789456 2.390833 5 6 0 0.452908 -2.057040 0.587683 6 1 0 0.340419 -3.136787 0.607908 7 6 0 1.022813 -1.416419 -0.480856 8 1 0 1.307647 -1.955595 -1.385084 9 6 0 1.474380 -0.007822 -0.367384 10 6 0 0.827622 0.799647 0.701282 11 6 0 1.161305 2.071338 0.970075 12 1 0 0.695334 2.655259 1.750355 13 1 0 1.915113 2.620298 0.425160 14 6 0 2.450902 0.453001 -1.162724 15 1 0 2.851149 1.455049 -1.099171 16 1 0 2.916715 -0.140367 -1.936465 17 16 0 -1.585496 0.128771 -0.441098 18 8 0 -1.844535 1.516002 -0.614155 19 8 0 -0.802637 -0.796667 -1.224893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090713 0.000000 3 C 1.368826 2.147623 0.000000 4 H 2.146172 2.498435 1.090343 0.000000 5 C 2.427752 3.426315 1.432374 2.173458 0.000000 6 H 3.396425 4.306184 2.177848 2.478195 1.085779 7 C 2.780158 3.865972 2.412653 3.385354 1.370023 8 H 3.853409 4.931690 3.409973 4.294191 2.152366 9 C 2.512498 3.487160 2.867172 3.955305 2.480898 10 C 1.479126 2.193326 2.473638 3.462146 2.883397 11 C 2.453702 2.662569 3.656257 4.528138 4.206134 12 H 2.718361 2.473362 4.024747 4.711616 4.859664 13 H 3.461660 3.742037 4.573144 5.505471 4.903259 14 C 3.775501 4.665393 4.188778 5.270586 3.654615 15 H 4.232195 4.956079 4.890732 5.961267 4.575129 16 H 4.647333 5.608199 4.837418 5.894808 4.014387 17 S 2.409678 2.852137 2.858218 3.525631 3.160895 18 O 3.054707 3.149342 3.939641 4.603977 4.414669 19 O 2.949569 3.761432 2.943138 3.750237 2.539758 6 7 8 9 10 6 H 0.000000 7 C 2.147262 0.000000 8 H 2.510531 1.090628 0.000000 9 C 3.468066 1.483554 2.203935 0.000000 10 C 3.967568 2.519225 3.489227 1.487397 0.000000 11 C 5.284845 3.780057 4.667374 2.491931 1.341937 12 H 5.914300 4.654471 5.609445 3.490521 2.135732 13 H 5.971355 4.232274 4.958305 2.780177 2.138609 14 C 4.525026 2.449309 2.675408 1.341089 2.495941 15 H 5.504802 3.459834 3.754548 2.137989 2.786727 16 H 4.699965 2.708131 2.487603 2.135395 3.493658 17 S 3.933629 3.031908 3.688627 3.063810 2.752861 18 O 5.283552 4.103480 4.752113 3.660347 3.063326 19 O 3.184636 2.066387 2.412898 2.557813 2.985986 11 12 13 14 15 11 C 0.000000 12 H 1.080245 0.000000 13 H 1.080053 1.801451 0.000000 14 C 2.971684 4.051912 2.739639 0.000000 15 H 2.741745 3.769329 2.134843 1.080896 0.000000 16 H 4.052293 5.132514 3.768521 1.080621 1.802973 17 S 3.648273 4.048183 4.383191 4.113195 4.677167 18 O 3.442857 3.652362 4.053961 4.458888 4.721060 19 O 4.111011 4.797063 4.667385 3.485836 4.293738 16 17 18 19 16 H 0.000000 17 S 4.751679 0.000000 18 O 5.211676 1.421781 0.000000 19 O 3.843259 1.443481 2.609021 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): 1.2869292 1.0825645 0.9256509 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 348.4034531288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000047 -0.000031 0.000022 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.707879697421E-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=3.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-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 6 0.004270463 -0.000442435 0.004583339 2 1 0.000344542 -0.000004969 0.000337813 3 6 -0.000177983 0.000041457 0.000680491 4 1 -0.000219724 -0.000042846 -0.000192876 5 6 0.000672434 -0.000561747 0.000025758 6 1 -0.000276719 0.000037157 -0.000078800 7 6 0.007164451 -0.002404559 0.003707890 8 1 0.000750471 -0.000220539 0.000349286 9 6 0.001187464 -0.000826415 0.000882013 10 6 0.000788817 -0.000549012 0.000636543 11 6 -0.000224069 0.000003363 -0.000554040 12 1 0.000024965 -0.000005839 -0.000015748 13 1 -0.000141567 0.000043073 -0.000159864 14 6 -0.000423063 0.000579485 -0.000257098 15 1 -0.000261835 0.000121059 -0.000199738 16 1 0.000063128 0.000038210 0.000050704 17 16 -0.004603860 0.001852359 -0.005563236 18 8 -0.001376653 0.000810270 0.000326561 19 8 -0.007561260 0.001531927 -0.004559000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007561260 RMS 0.002121562 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 = 0.000003916 at pt 67 Maximum DWI gradient std dev = 0.014406614 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 0.91502 # 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 6 0 -0.169518 0.091133 1.532539 2 1 0 -0.734666 0.702880 2.236899 3 6 0 -0.172702 -1.271635 1.612640 4 1 0 -0.739525 -1.791834 2.385127 5 6 0 0.455381 -2.058698 0.587114 6 1 0 0.330363 -3.137425 0.605317 7 6 0 1.044976 -1.424241 -0.468599 8 1 0 1.335231 -1.963293 -1.371041 9 6 0 1.478318 -0.010445 -0.364223 10 6 0 0.830539 0.797769 0.703495 11 6 0 1.160601 2.071457 0.968189 12 1 0 0.696101 2.655284 1.749490 13 1 0 1.909798 2.622237 0.418577 14 6 0 2.449619 0.454994 -1.163714 15 1 0 2.841324 1.460654 -1.106880 16 1 0 2.919015 -0.138754 -1.934997 17 16 0 -1.590986 0.130874 -0.447899 18 8 0 -1.847957 1.518187 -0.613320 19 8 0 -0.820645 -0.793035 -1.235696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090756 0.000000 3 C 1.365124 2.145743 0.000000 4 H 2.144150 2.499118 1.090244 0.000000 5 C 2.430247 3.429915 1.437241 2.175286 0.000000 6 H 3.396058 4.306308 2.179208 2.474470 1.086100 7 C 2.788531 3.874466 2.416109 3.385753 1.365536 8 H 3.862087 4.940666 3.413884 4.294509 2.148862 9 C 2.514635 3.488834 2.867831 3.956147 2.479271 10 C 1.478771 2.193216 2.472948 3.463962 2.883347 11 C 2.451406 2.659824 3.656403 4.532462 4.207225 12 H 2.715002 2.469118 4.024207 4.716134 4.861142 13 H 3.459906 3.739440 4.574367 5.510921 4.904578 14 C 3.776514 4.665328 4.191176 5.273817 3.655275 15 H 4.231700 4.954067 4.893419 5.966177 4.576918 16 H 4.649267 5.609139 4.840234 5.897547 4.014564 17 S 2.438091 2.875520 2.867819 3.528148 3.170662 18 O 3.075444 3.166684 3.942649 4.601689 4.420466 19 O 2.978061 3.782072 2.960052 3.756932 2.559840 6 7 8 9 10 6 H 0.000000 7 C 2.144520 0.000000 8 H 2.508851 1.090517 0.000000 9 C 3.469267 1.482397 2.201766 0.000000 10 C 3.968068 2.521332 3.490254 1.487564 0.000000 11 C 5.287100 3.781222 4.667087 2.492104 1.342120 12 H 5.915943 4.656626 5.610478 3.490811 2.136011 13 H 5.975215 4.231900 4.955799 2.780281 2.138846 14 C 4.530584 2.446984 2.670760 1.341359 2.495072 15 H 5.511703 3.457873 3.749868 2.138564 2.785701 16 H 4.705990 2.704593 2.481000 2.135275 3.492913 17 S 3.934797 3.060573 3.714899 3.073695 2.763014 18 O 5.282507 4.128909 4.777817 3.669178 3.070398 19 O 3.195358 2.113623 2.456751 2.580144 3.002919 11 12 13 14 15 11 C 0.000000 12 H 1.080299 0.000000 13 H 1.080151 1.801522 0.000000 14 C 2.969769 4.050045 2.737150 0.000000 15 H 2.739310 3.766692 2.131674 1.080748 0.000000 16 H 4.050375 5.130637 3.765753 1.080623 1.802754 17 S 3.652726 4.053633 4.383282 4.116301 4.674178 18 O 3.443646 3.653504 4.050242 4.461218 4.715534 19 O 4.121621 4.806533 4.675041 3.501054 4.301827 16 17 18 19 16 H 0.000000 17 S 4.756497 0.000000 18 O 5.216925 1.420576 0.000000 19 O 3.860331 1.437935 2.604701 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): 1.2833363 1.0755497 0.9214378 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 347.9577720798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000104 -0.000028 0.000048 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573758969034E-02 A.U. after 15 cycles NFock= 14 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=1.42D-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=3.95D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-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 6 0.004553969 -0.000572694 0.004715115 2 1 0.000418869 -0.000018716 0.000395721 3 6 -0.000164302 -0.000073786 0.000701737 4 1 -0.000215677 -0.000043911 -0.000171662 5 6 0.000651420 -0.000594162 0.000160797 6 1 -0.000251592 0.000023644 -0.000070355 7 6 0.007275438 -0.002402250 0.003957297 8 1 0.000847293 -0.000243199 0.000425762 9 6 0.001539995 -0.000915258 0.001149704 10 6 0.001110169 -0.000672660 0.000888870 11 6 -0.000242104 0.000041568 -0.000694818 12 1 0.000021863 0.000001537 -0.000031920 13 1 -0.000170939 0.000052628 -0.000194107 14 6 -0.000482306 0.000710886 -0.000341490 15 1 -0.000305990 0.000139886 -0.000229103 16 1 0.000064063 0.000056625 0.000042295 17 16 -0.005162014 0.002123531 -0.006062421 18 8 -0.001600627 0.001055196 0.000421970 19 8 -0.007887528 0.001331134 -0.005063392 ------------------------------------------------------------------- Cartesian Forces: Max 0.007887528 RMS 0.002257395 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 = 0.000002580 at pt 45 Maximum DWI gradient std dev = 0.009818702 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.22007 # 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 6 0 -0.155878 0.088918 1.546477 2 1 0 -0.719502 0.701939 2.251004 3 6 0 -0.173322 -1.271432 1.614944 4 1 0 -0.747522 -1.793987 2.380231 5 6 0 0.457565 -2.060428 0.587177 6 1 0 0.321790 -3.138173 0.603171 7 6 0 1.066213 -1.431467 -0.456432 8 1 0 1.364857 -1.971585 -1.355446 9 6 0 1.483104 -0.013207 -0.360433 10 6 0 0.834258 0.795615 0.706365 11 6 0 1.159870 2.071681 0.965993 12 1 0 0.696661 2.655602 1.748051 13 1 0 1.903832 2.624436 0.411122 14 6 0 2.448206 0.457239 -1.164902 15 1 0 2.830598 1.466731 -1.115164 16 1 0 2.921123 -0.136579 -1.933972 17 16 0 -1.596796 0.133196 -0.454871 18 8 0 -1.851685 1.520754 -0.612303 19 8 0 -0.838310 -0.790095 -1.247005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090791 0.000000 3 C 1.362184 2.144080 0.000000 4 H 2.142550 2.499426 1.090152 0.000000 5 C 2.432335 3.432852 1.441124 2.176756 0.000000 6 H 3.395896 4.306518 2.180262 2.471478 1.086382 7 C 2.795840 3.882062 2.419227 3.386401 1.362044 8 H 3.870331 4.949623 3.417518 4.295226 2.145893 9 C 2.516544 3.490345 2.868622 3.957032 2.478065 10 C 1.478369 2.192910 2.472533 3.465529 2.883241 11 C 2.449388 2.656970 3.657178 4.536695 4.208451 12 H 2.712069 2.464808 4.024449 4.720609 4.862688 13 H 3.458364 3.736715 4.576193 5.516296 4.906182 14 C 3.777365 4.665047 4.193836 5.277183 3.656649 15 H 4.231044 4.951687 4.896383 5.971014 4.579312 16 H 4.651054 5.609927 4.843375 5.900703 4.015782 17 S 2.466495 2.900840 2.878089 3.531728 3.180919 18 O 3.096166 3.186035 3.946370 4.600211 4.426765 19 O 3.006979 3.804779 2.977356 3.764689 2.580167 6 7 8 9 10 6 H 0.000000 7 C 2.142375 0.000000 8 H 2.507010 1.090478 0.000000 9 C 3.470244 1.481376 2.199836 0.000000 10 C 3.968370 2.523052 3.491417 1.487700 0.000000 11 C 5.289291 3.782078 4.666809 2.492117 1.342303 12 H 5.917695 4.658374 5.611510 3.490951 2.136258 13 H 5.978913 4.231383 4.953248 2.780192 2.139099 14 C 4.535936 2.445209 2.666297 1.341608 2.494186 15 H 5.518327 3.456376 3.745417 2.139060 2.784553 16 H 4.712026 2.701953 2.474652 2.135215 3.492186 17 S 3.937294 3.088655 3.743331 3.084823 2.774399 18 O 5.282705 4.153798 4.805709 3.679307 3.078799 19 O 3.206627 2.159530 2.502324 2.603561 3.021194 11 12 13 14 15 11 C 0.000000 12 H 1.080343 0.000000 13 H 1.080231 1.801559 0.000000 14 C 2.967650 4.047963 2.734398 0.000000 15 H 2.736515 3.763656 2.128080 1.080634 0.000000 16 H 4.048237 5.128528 3.762651 1.080620 1.802566 17 S 3.657292 4.058982 4.382991 4.119610 4.670773 18 O 3.444416 3.654205 4.045913 4.463798 4.709519 19 O 4.132777 4.816568 4.682707 3.516215 4.309470 16 17 18 19 16 H 0.000000 17 S 4.761523 0.000000 18 O 5.222380 1.419532 0.000000 19 O 3.877156 1.433612 2.601884 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): 1.2795857 1.0683550 0.9170022 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 347.4957911596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000149 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.435861147201E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-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=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.98D-05 Max=8.50D-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=9.92D-08 Max=8.41D-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=3.46D-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 6 0.004559362 -0.000670487 0.004558339 2 1 0.000464004 -0.000033358 0.000423672 3 6 -0.000136101 -0.000184883 0.000684046 4 1 -0.000197680 -0.000041000 -0.000144987 5 6 0.000603640 -0.000596581 0.000284756 6 1 -0.000212361 0.000011987 -0.000057952 7 6 0.006951897 -0.002254496 0.003972968 8 1 0.000881583 -0.000245774 0.000477047 9 6 0.001811480 -0.000947318 0.001352378 10 6 0.001382603 -0.000752716 0.001102465 11 6 -0.000250934 0.000074503 -0.000797710 12 1 0.000014046 0.000010993 -0.000049748 13 1 -0.000188826 0.000056536 -0.000215475 14 6 -0.000526705 0.000790651 -0.000405225 15 1 -0.000329767 0.000145930 -0.000241263 16 1 0.000055265 0.000072960 0.000026817 17 16 -0.005381022 0.002264979 -0.006251898 18 8 -0.001731842 0.001208779 0.000501803 19 8 -0.007768642 0.001089293 -0.005220033 ------------------------------------------------------------------- Cartesian Forces: Max 0.007768642 RMS 0.002265434 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= -0.0004326422 Current lowest Hessian eigenvalue = 0.0000522595 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001595 at pt 45 Maximum DWI gradient std dev = 0.007486642 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.52513 # 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 6 0 -0.142248 0.086552 1.559922 2 1 0 -0.702905 0.700542 2.266017 3 6 0 -0.173823 -1.271701 1.617166 4 1 0 -0.754794 -1.795948 2.376036 5 6 0 0.459550 -2.062210 0.587752 6 1 0 0.314559 -3.139037 0.601435 7 6 0 1.086526 -1.438158 -0.444320 8 1 0 1.395772 -1.980206 -1.338585 9 6 0 1.488671 -0.016078 -0.356053 10 6 0 0.838752 0.793219 0.709864 11 6 0 1.159104 2.072003 0.963515 12 1 0 0.696898 2.656264 1.745960 13 1 0 1.897351 2.626793 0.402943 14 6 0 2.446651 0.459680 -1.166275 15 1 0 2.819186 1.473093 -1.123822 16 1 0 2.922833 -0.133857 -1.933531 17 16 0 -1.602839 0.135695 -0.462042 18 8 0 -1.855692 1.523614 -0.611103 19 8 0 -0.855684 -0.787692 -1.258636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090821 0.000000 3 C 1.359825 2.142586 0.000000 4 H 2.141276 2.499451 1.090067 0.000000 5 C 2.434020 3.435210 1.444215 2.177954 0.000000 6 H 3.395849 4.306788 2.181093 2.469132 1.086631 7 C 2.802073 3.888705 2.421964 3.387164 1.359306 8 H 3.877930 4.958227 3.420829 4.296196 2.143365 9 C 2.518212 3.491676 2.869506 3.957952 2.477199 10 C 1.477951 2.192467 2.472326 3.466887 2.883084 11 C 2.447699 2.654147 3.658457 4.540844 4.209784 12 H 2.709648 2.460642 4.025376 4.725103 4.864336 13 H 3.457078 3.734009 4.578466 5.521558 4.907970 14 C 3.778064 4.664584 4.196678 5.280632 3.658567 15 H 4.230256 4.949037 4.899490 5.975698 4.582110 16 H 4.652689 5.610562 4.846794 5.904223 4.017857 17 S 2.494810 2.927668 2.888937 3.536257 3.191598 18 O 3.116791 3.206897 3.950653 4.599399 4.433479 19 O 3.036044 3.829016 2.994902 3.773275 2.600651 6 7 8 9 10 6 H 0.000000 7 C 2.140684 0.000000 8 H 2.505113 1.090486 0.000000 9 C 3.471051 1.480480 2.198135 0.000000 10 C 3.968522 2.524395 3.492606 1.487795 0.000000 11 C 5.291435 3.782657 4.666484 2.491978 1.342480 12 H 5.919597 4.659766 5.612459 3.490956 2.136482 13 H 5.982426 4.230734 4.950650 2.779903 2.139352 14 C 4.541077 2.443961 2.662157 1.341838 2.493287 15 H 5.524618 3.455316 3.741323 2.139478 2.783298 16 H 4.718077 2.700180 2.468781 2.135212 3.491475 17 S 3.940973 3.116089 3.773200 3.097047 2.786945 18 O 5.283991 4.178105 4.835081 3.690592 3.088440 19 O 3.218409 2.204177 2.549026 2.627935 3.040622 11 12 13 14 15 11 C 0.000000 12 H 1.080377 0.000000 13 H 1.080297 1.801569 0.000000 14 C 2.965361 4.045705 2.731401 0.000000 15 H 2.733412 3.760272 2.124103 1.080551 0.000000 16 H 4.045916 5.126228 3.759244 1.080610 1.802404 17 S 3.661942 4.064151 4.382362 4.123018 4.666999 18 O 3.445163 3.654362 4.041117 4.466579 4.703182 19 O 4.144295 4.826898 4.690283 3.531272 4.316711 16 17 18 19 16 H 0.000000 17 S 4.766513 0.000000 18 O 5.227842 1.418617 0.000000 19 O 3.893606 1.430192 2.600280 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): 1.2757560 1.0610419 0.9123925 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 347.0237932984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000179 -0.000020 0.000078 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300234846577E-02 A.U. after 14 cycles NFock= 13 Conv=0.90D-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=1.41D-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=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.51D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-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 6 0.004398728 -0.000737111 0.004258122 2 1 0.000482277 -0.000046391 0.000426969 3 6 -0.000098342 -0.000267521 0.000647899 4 1 -0.000175371 -0.000036525 -0.000119956 5 6 0.000560507 -0.000580196 0.000378877 6 1 -0.000171984 0.000003018 -0.000045504 7 6 0.006435149 -0.002051244 0.003855762 8 1 0.000868474 -0.000234194 0.000503879 9 6 0.001993505 -0.000939096 0.001485863 10 6 0.001586688 -0.000790993 0.001261874 11 6 -0.000254902 0.000097278 -0.000859335 12 1 0.000003226 0.000020441 -0.000066768 13 1 -0.000196261 0.000055447 -0.000224580 14 6 -0.000559123 0.000818979 -0.000446159 15 1 -0.000336308 0.000141957 -0.000239873 16 1 0.000039823 0.000084866 0.000008046 17 16 -0.005364140 0.002308160 -0.006243245 18 8 -0.001789988 0.001278201 0.000562043 19 8 -0.007421959 0.000874922 -0.005143915 ------------------------------------------------------------------- Cartesian Forces: Max 0.007421959 RMS 0.002200472 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 = 0.000000935 at pt 45 Maximum DWI gradient std dev = 0.005973012 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.83021 # 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 6 0 -0.128683 0.084022 1.572882 2 1 0 -0.685293 0.698726 2.281593 3 6 0 -0.174188 -1.272329 1.619322 4 1 0 -0.761447 -1.797745 2.372409 5 6 0 0.461436 -2.064030 0.588744 6 1 0 0.308496 -3.140004 0.600059 7 6 0 1.105994 -1.444386 -0.432239 8 1 0 1.427318 -1.988933 -1.320754 9 6 0 1.494928 -0.019027 -0.351144 10 6 0 0.843961 0.790626 0.713940 11 6 0 1.158295 2.072405 0.960802 12 1 0 0.696724 2.657282 1.743196 13 1 0 1.890504 2.629208 0.394227 14 6 0 2.444948 0.462242 -1.167813 15 1 0 2.807305 1.479553 -1.132670 16 1 0 2.923982 -0.130665 -1.933757 17 16 0 -1.609052 0.138338 -0.469417 18 8 0 -1.859948 1.526685 -0.609730 19 8 0 -0.872828 -0.785688 -1.270461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090847 0.000000 3 C 1.357908 2.141236 0.000000 4 H 2.140252 2.499283 1.089988 0.000000 5 C 2.435343 3.437084 1.446686 2.178947 0.000000 6 H 3.395858 4.307090 2.181763 2.467319 1.086848 7 C 2.807306 3.894422 2.424330 3.387957 1.357137 8 H 3.884766 4.966240 3.423798 4.297290 2.141203 9 C 2.519645 3.492827 2.870445 3.958890 2.476597 10 C 1.477534 2.191940 2.472272 3.468071 2.882891 11 C 2.446349 2.651471 3.660111 4.544899 4.211192 12 H 2.707761 2.456783 4.026870 4.729634 4.866098 13 H 3.456055 3.731439 4.581027 5.526659 4.909843 14 C 3.778628 4.663982 4.199611 5.284097 3.660855 15 H 4.229367 4.946223 4.902614 5.980155 4.585123 16 H 4.654178 5.611055 4.850405 5.908012 4.020578 17 S 2.522980 2.955575 2.900284 3.541585 3.202663 18 O 3.137252 3.228789 3.955368 4.599096 4.440540 19 O 3.065085 3.854315 3.012601 3.782482 2.621271 6 7 8 9 10 6 H 0.000000 7 C 2.139337 0.000000 8 H 2.503248 1.090523 0.000000 9 C 3.471730 1.479694 2.196644 0.000000 10 C 3.968569 2.525404 3.493742 1.487851 0.000000 11 C 5.293534 3.783004 4.666084 2.491709 1.342649 12 H 5.921656 4.660869 5.613276 3.490848 2.136692 13 H 5.985727 4.229972 4.948022 2.779425 2.139592 14 C 4.545984 2.443173 2.658424 1.342052 2.492386 15 H 5.530525 3.454632 3.737664 2.139826 2.781961 16 H 4.724099 2.699166 2.463521 2.135257 3.490783 17 S 3.945667 3.142908 3.803892 3.110216 2.800551 18 O 5.286182 4.201853 4.865309 3.702875 3.099194 19 O 3.230662 2.247718 2.596343 2.653146 3.061041 11 12 13 14 15 11 C 0.000000 12 H 1.080402 0.000000 13 H 1.080355 1.801560 0.000000 14 C 2.962955 4.043323 2.728208 0.000000 15 H 2.730079 3.756621 2.119822 1.080491 0.000000 16 H 4.043469 5.123799 3.755594 1.080594 1.802264 17 S 3.666655 4.069071 4.381462 4.126449 4.662936 18 O 3.445892 3.653913 4.036010 4.469521 4.696694 19 O 4.156043 4.837320 4.697734 3.546195 4.323619 16 17 18 19 16 H 0.000000 17 S 4.771273 0.000000 18 O 5.233148 1.417795 0.000000 19 O 3.909576 1.427417 2.599622 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): 1.2719112 1.0536513 0.9076477 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 346.5464857986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000196 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170253117363E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=6.34D-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=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.41D-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 6 0.004145681 -0.000773159 0.003899896 2 1 0.000479354 -0.000056565 0.000412891 3 6 -0.000052891 -0.000317480 0.000604178 4 1 -0.000153021 -0.000031555 -0.000099220 5 6 0.000535018 -0.000552071 0.000443075 6 1 -0.000135692 -0.000003135 -0.000034555 7 6 0.005861353 -0.001838809 0.003666284 8 1 0.000824634 -0.000214655 0.000510026 9 6 0.002092771 -0.000904241 0.001556255 10 6 0.001718231 -0.000793759 0.001364120 11 6 -0.000255617 0.000107978 -0.000880870 12 1 -0.000008645 0.000028194 -0.000080790 13 1 -0.000195310 0.000050846 -0.000223396 14 6 -0.000579651 0.000801713 -0.000465114 15 1 -0.000329884 0.000131130 -0.000229342 16 1 0.000021368 0.000091175 -0.000010425 17 16 -0.005200738 0.002284128 -0.006101476 18 8 -0.001793629 0.001283943 0.000601158 19 8 -0.006973334 0.000706323 -0.004932693 ------------------------------------------------------------------- Cartesian Forces: Max 0.006973334 RMS 0.002096133 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 = 0.000000516 at pt 34 Maximum DWI gradient std dev = 0.005107971 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.13530 # 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 6 0 -0.115226 0.081339 1.585381 2 1 0 -0.667036 0.696541 2.297441 3 6 0 -0.174391 -1.273222 1.621427 4 1 0 -0.767568 -1.799398 2.369219 5 6 0 0.463323 -2.065875 0.590080 6 1 0 0.303442 -3.141055 0.598995 7 6 0 1.124728 -1.450224 -0.420180 8 1 0 1.458990 -1.997604 -1.302222 9 6 0 1.501779 -0.022028 -0.345774 10 6 0 0.849799 0.787885 0.718523 11 6 0 1.157443 2.072864 0.957919 12 1 0 0.696084 2.658627 1.739799 13 1 0 1.883426 2.631599 0.385169 14 6 0 2.443102 0.464839 -1.169487 15 1 0 2.795155 1.485942 -1.141566 16 1 0 2.924473 -0.127128 -1.934662 17 16 0 -1.615394 0.141098 -0.476988 18 8 0 -1.864420 1.529900 -0.608199 19 8 0 -0.889809 -0.783967 -1.282409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090871 0.000000 3 C 1.356332 2.140015 0.000000 4 H 2.139422 2.498994 1.089914 0.000000 5 C 2.436365 3.438566 1.448673 2.179779 0.000000 6 H 3.395889 4.307400 2.182313 2.465927 1.087039 7 C 2.811663 3.899294 2.426356 3.388725 1.355400 8 H 3.890811 4.973528 3.426425 4.298409 2.139350 9 C 2.520862 3.493807 2.871396 3.959819 2.476191 10 C 1.477133 2.191373 2.472320 3.469108 2.882674 11 C 2.445315 2.649021 3.662011 4.548830 4.212632 12 H 2.706377 2.453332 4.028793 4.734177 4.867951 13 H 3.455277 3.729087 4.583729 5.531542 4.911714 14 C 3.779075 4.663286 4.202539 5.287496 3.663348 15 H 4.228411 4.943348 4.905642 5.984318 4.588185 16 H 4.655527 5.611423 4.854098 5.911941 4.023720 17 S 2.550969 2.984185 2.912068 3.547567 3.214099 18 O 3.157499 3.251301 3.960420 4.599166 4.447905 19 O 3.094019 3.880317 3.030422 3.792154 2.642059 6 7 8 9 10 6 H 0.000000 7 C 2.138256 0.000000 8 H 2.501480 1.090574 0.000000 9 C 3.472309 1.479002 2.195341 0.000000 10 C 3.968547 2.526136 3.494778 1.487873 0.000000 11 C 5.295574 3.783171 4.665606 2.491337 1.342806 12 H 5.923842 4.661749 5.613947 3.490655 2.136892 13 H 5.988790 4.229124 4.945397 2.778789 2.139811 14 C 4.550621 2.442752 2.655131 1.342249 2.491496 15 H 5.535999 3.454242 3.734466 2.140112 2.780580 16 H 4.730009 2.698763 2.458923 2.135339 3.490116 17 S 3.951228 3.169197 3.834957 3.124195 2.815095 18 O 5.289118 4.225103 4.895917 3.715998 3.110910 19 O 3.243362 2.290349 2.643892 2.679091 3.082318 11 12 13 14 15 11 C 0.000000 12 H 1.080420 0.000000 13 H 1.080406 1.801537 0.000000 14 C 2.960493 4.040881 2.724892 0.000000 15 H 2.726613 3.752806 2.115349 1.080449 0.000000 16 H 4.040964 5.121310 3.751795 1.080572 1.802143 17 S 3.671418 4.073699 4.380371 4.129862 4.658671 18 O 3.446620 3.652847 4.030740 4.472599 4.690208 19 O 4.167948 4.847705 4.705076 3.560978 4.330275 16 17 18 19 16 H 0.000000 17 S 4.775684 0.000000 18 O 5.238200 1.417039 0.000000 19 O 3.924999 1.425104 2.599693 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): 1.2681008 1.0462053 0.9027965 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 346.0670069680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000203 -0.000014 0.000085 Rot= 1.000000 0.000057 -0.000020 -0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.476659470110E-03 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-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=8.88D-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=2.89D-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 6 0.003846248 -0.000781711 0.003529495 2 1 0.000461463 -0.000063550 0.000388037 3 6 -0.000000805 -0.000338886 0.000558781 4 1 -0.000132000 -0.000026594 -0.000082885 5 6 0.000530136 -0.000516530 0.000483762 6 1 -0.000104494 -0.000006902 -0.000025196 7 6 0.005297973 -0.001637801 0.003440345 8 1 0.000763961 -0.000191865 0.000500532 9 6 0.002122508 -0.000852909 0.001573817 10 6 0.001782672 -0.000769058 0.001413339 11 6 -0.000252945 0.000106872 -0.000866526 12 1 -0.000019838 0.000033221 -0.000090507 13 1 -0.000188294 0.000044277 -0.000214316 14 6 -0.000587163 0.000748064 -0.000464553 15 1 -0.000314664 0.000116201 -0.000213593 16 1 0.000003081 0.000091815 -0.000025972 17 16 -0.004956483 0.002216015 -0.005868407 18 8 -0.001758130 0.001247241 0.000619626 19 8 -0.006493225 0.000582100 -0.004655778 ------------------------------------------------------------------- Cartesian Forces: Max 0.006493225 RMS 0.001972350 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 = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004734262 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.44041 # 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 6 0 -0.101915 0.078533 1.597443 2 1 0 -0.648444 0.694037 2.313336 3 6 0 -0.174394 -1.274300 1.623495 4 1 0 -0.773207 -1.800921 2.366363 5 6 0 0.465313 -2.067731 0.591715 6 1 0 0.299292 -3.142167 0.598224 7 6 0 1.142849 -1.455739 -0.408141 8 1 0 1.490445 -2.006114 -1.283208 9 6 0 1.509123 -0.025059 -0.340015 10 6 0 0.856173 0.785044 0.723536 11 6 0 1.156550 2.073352 0.954939 12 1 0 0.694963 2.660233 1.735861 13 1 0 1.876236 2.633904 0.375963 14 6 0 2.441133 0.467387 -1.171261 15 1 0 2.782900 1.492117 -1.150415 16 1 0 2.924280 -0.123401 -1.936193 17 16 0 -1.621845 0.143958 -0.484734 18 8 0 -1.869079 1.533213 -0.606531 19 8 0 -0.906699 -0.782435 -1.294457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090890 0.000000 3 C 1.355023 2.138915 0.000000 4 H 2.138741 2.498638 1.089844 0.000000 5 C 2.437147 3.439738 1.450286 2.180481 0.000000 6 H 3.395926 4.307700 2.182770 2.464855 1.087207 7 C 2.815279 3.903422 2.428084 3.389438 1.353994 8 H 3.896090 4.980040 3.428727 4.299488 2.137763 9 C 2.521889 3.494635 2.872317 3.960707 2.475917 10 C 1.476755 2.190803 2.472426 3.470010 2.882442 11 C 2.444556 2.646839 3.664035 4.552589 4.214060 12 H 2.705430 2.450336 4.030999 4.738665 4.869851 13 H 3.454710 3.726997 4.586445 5.536146 4.913514 14 C 3.779421 4.662539 4.205368 5.290745 3.665893 15 H 4.227423 4.940508 4.908485 5.988132 4.591159 16 H 4.656740 5.611690 4.857749 5.915866 4.027065 17 S 2.578746 3.013186 2.924244 3.554082 3.225917 18 O 3.177494 3.274109 3.965742 4.599510 4.455556 19 O 3.122824 3.906768 3.048384 3.802201 2.663090 6 7 8 9 10 6 H 0.000000 7 C 2.137382 0.000000 8 H 2.499850 1.090632 0.000000 9 C 3.472801 1.478392 2.194206 0.000000 10 C 3.968476 2.526654 3.495695 1.487869 0.000000 11 C 5.297525 3.783207 4.665065 2.490892 1.342949 12 H 5.926096 4.662463 5.614478 3.490403 2.137083 13 H 5.991589 4.228221 4.942818 2.778035 2.140004 14 C 4.554936 2.442602 2.652272 1.342428 2.490634 15 H 5.540996 3.454069 3.731714 2.140345 2.779194 16 H 4.735692 2.698808 2.454970 2.135445 3.489484 17 S 3.957548 3.195063 3.866099 3.138866 2.830456 18 O 5.292679 4.247929 4.926574 3.729812 3.123433 19 O 3.256531 2.332282 2.691434 2.705693 3.104352 11 12 13 14 15 11 C 0.000000 12 H 1.080431 0.000000 13 H 1.080453 1.801505 0.000000 14 C 2.958040 4.038445 2.721545 0.000000 15 H 2.723116 3.748941 2.110816 1.080422 0.000000 16 H 4.038470 5.118833 3.747958 1.080548 1.802036 17 S 3.676234 4.078024 4.379178 4.133245 4.654293 18 O 3.447371 3.651204 4.025444 4.475805 4.683846 19 O 4.179988 4.857995 4.712367 3.575641 4.336759 16 17 18 19 16 H 0.000000 17 S 4.779694 0.000000 18 O 5.242964 1.416329 0.000000 19 O 3.939867 1.423127 2.600316 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): 1.2643627 1.0387101 0.8978580 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 345.5872125254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667395507662E-03 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=6.37D-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=2.22D-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 6 0.003528464 -0.000767630 0.003169339 2 1 0.000433937 -0.000067521 0.000357332 3 6 0.000056634 -0.000338744 0.000515422 4 1 -0.000112397 -0.000021910 -0.000070017 5 6 0.000543965 -0.000476802 0.000508571 6 1 -0.000077660 -0.000008941 -0.000016927 7 6 0.004773503 -0.001455343 0.003198994 8 1 0.000696268 -0.000168763 0.000480320 9 6 0.002097359 -0.000792144 0.001549448 10 6 0.001790183 -0.000725012 0.001417059 11 6 -0.000245876 0.000095728 -0.000822330 12 1 -0.000029131 0.000035193 -0.000095414 13 1 -0.000177241 0.000036940 -0.000199658 14 6 -0.000580556 0.000668521 -0.000447656 15 1 -0.000294071 0.000099252 -0.000195522 16 1 -0.000012750 0.000087538 -0.000037147 17 16 -0.004675306 0.002119551 -0.005574193 18 8 -0.001695366 0.001184869 0.000619397 19 8 -0.006019959 0.000495217 -0.004357018 ------------------------------------------------------------------- Cartesian Forces: Max 0.006019959 RMS 0.001840828 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 = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004684262 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.74552 # 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 6 0 -0.088786 0.075634 1.609091 2 1 0 -0.629767 0.691268 2.329099 3 6 0 -0.174152 -1.275498 1.625543 4 1 0 -0.778374 -1.802323 2.363775 5 6 0 0.467505 -2.069585 0.593624 6 1 0 0.296001 -3.143322 0.597753 7 6 0 1.160465 -1.460983 -0.396124 8 1 0 1.521464 -2.014402 -1.263887 9 6 0 1.516870 -0.028100 -0.333940 10 6 0 0.862982 0.782147 0.728894 11 6 0 1.155627 2.073838 0.951941 12 1 0 0.693388 2.662012 1.731510 13 1 0 1.869036 2.636081 0.366788 14 6 0 2.439071 0.469804 -1.173097 15 1 0 2.770675 1.497966 -1.159158 16 1 0 2.923446 -0.119650 -1.938245 17 16 0 -1.628400 0.146902 -0.492627 18 8 0 -1.873900 1.536589 -0.604755 19 8 0 -0.923574 -0.781016 -1.306615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090906 0.000000 3 C 1.353926 2.137929 0.000000 4 H 2.138177 2.498255 1.089778 0.000000 5 C 2.437744 3.440666 1.451603 2.181072 0.000000 6 H 3.395959 4.307978 2.183154 2.464019 1.087355 7 C 2.818280 3.906911 2.429556 3.390081 1.352846 8 H 3.900661 4.985779 3.430728 4.300484 2.136405 9 C 2.522748 3.495327 2.873174 3.961524 2.475723 10 C 1.476404 2.190254 2.472555 3.470788 2.882200 11 C 2.444019 2.644938 3.666074 4.556123 4.215430 12 H 2.704836 2.447792 4.033341 4.743008 4.871737 13 H 3.454312 3.725181 4.589066 5.540412 4.915184 14 C 3.779683 4.661780 4.208016 5.293767 3.668361 15 H 4.226435 4.937783 4.911076 5.991553 4.593937 16 H 4.657818 5.611874 4.861242 5.919647 4.030416 17 S 2.606282 3.042324 2.936784 3.561046 3.238143 18 O 3.197208 3.296959 3.971297 4.600074 4.463494 19 O 3.151517 3.933492 3.066544 3.812599 2.684478 6 7 8 9 10 6 H 0.000000 7 C 2.136669 0.000000 8 H 2.498385 1.090691 0.000000 9 C 3.473209 1.477852 2.193221 0.000000 10 C 3.968371 2.527013 3.496493 1.487846 0.000000 11 C 5.299354 3.783155 4.664486 2.490407 1.343077 12 H 5.928341 4.663055 5.614888 3.490116 2.137263 13 H 5.994104 4.227298 4.940335 2.777211 2.140172 14 C 4.558875 2.442634 2.649816 1.342590 2.489817 15 H 5.545476 3.454038 3.729373 2.140535 2.777847 16 H 4.741027 2.699150 2.451611 2.135563 3.488894 17 S 3.964570 3.220617 3.897142 3.154128 2.846512 18 O 5.296797 4.270402 4.957065 3.744183 3.136610 19 O 3.270240 2.373724 2.738846 2.732900 3.127068 11 12 13 14 15 11 C 0.000000 12 H 1.080437 0.000000 13 H 1.080496 1.801468 0.000000 14 C 2.955662 4.036079 2.718262 0.000000 15 H 2.719696 3.745142 2.106365 1.080404 0.000000 16 H 4.036055 5.116435 3.744198 1.080521 1.801942 17 S 3.681122 4.082066 4.377974 4.136620 4.649892 18 O 3.448184 3.649066 4.020242 4.479148 4.677706 19 O 4.192176 4.868184 4.719693 3.590231 4.343153 16 17 18 19 16 H 0.000000 17 S 4.783321 0.000000 18 O 5.247461 1.415653 0.000000 19 O 3.954228 1.421404 2.601350 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): 1.2607251 1.0311611 0.8928432 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 345.1080004722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000202 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.172743442744E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-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=8.42D-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 6 0.003209028 -0.000736337 0.002829186 2 1 0.000400780 -0.000068885 0.000324043 3 6 0.000117811 -0.000324345 0.000476727 4 1 -0.000093974 -0.000017705 -0.000059448 5 6 0.000572680 -0.000435679 0.000524215 6 1 -0.000054116 -0.000009932 -0.000009167 7 6 0.004296475 -0.001292243 0.002954581 8 1 0.000627678 -0.000146899 0.000453433 9 6 0.002030970 -0.000726735 0.001493237 10 6 0.001752455 -0.000668837 0.001383999 11 6 -0.000233191 0.000077034 -0.000755155 12 1 -0.000035838 0.000034350 -0.000095701 13 1 -0.000163665 0.000029683 -0.000181410 14 6 -0.000559483 0.000573368 -0.000417807 15 1 -0.000270582 0.000081760 -0.000176931 16 1 -0.000024821 0.000079529 -0.000043587 17 16 -0.004384800 0.002005322 -0.005241954 18 8 -0.001614349 0.001108651 0.000603286 19 8 -0.005573058 0.000437902 -0.004061547 ------------------------------------------------------------------- Cartesian Forces: Max 0.005573058 RMS 0.001708480 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 = 0.000000008 at pt 19 Maximum DWI gradient std dev = 0.004815309 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.05064 # 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 6 0 -0.075871 0.072676 1.620334 2 1 0 -0.611210 0.688284 2.344587 3 6 0 -0.173615 -1.276768 1.627592 4 1 0 -0.783045 -1.803614 2.361424 5 6 0 0.469994 -2.071429 0.595805 6 1 0 0.293574 -3.144509 0.597620 7 6 0 1.177668 -1.466000 -0.384135 8 1 0 1.551914 -2.022436 -1.244394 9 6 0 1.524930 -0.031131 -0.327620 10 6 0 0.870129 0.779234 0.734513 11 6 0 1.154698 2.074290 0.949006 12 1 0 0.691416 2.663867 1.726899 13 1 0 1.861916 2.638106 0.357811 14 6 0 2.436962 0.472018 -1.174952 15 1 0 2.758593 1.503402 -1.167760 16 1 0 2.922062 -0.116032 -1.940682 17 16 0 -1.635063 0.149916 -0.500640 18 8 0 -1.878856 1.540005 -0.602898 19 8 0 -0.940513 -0.779641 -1.318916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090918 0.000000 3 C 1.352999 2.137053 0.000000 4 H 2.137703 2.497872 1.089716 0.000000 5 C 2.438199 3.441403 1.452689 2.181568 0.000000 6 H 3.395985 4.308228 2.183476 2.463354 1.087487 7 C 2.820777 3.909852 2.430807 3.390645 1.351899 8 H 3.904593 4.990780 3.432459 4.301376 2.135248 9 C 2.523463 3.495904 2.873938 3.962247 2.475564 10 C 1.476082 2.189743 2.472678 3.471444 2.881948 11 C 2.443653 2.643311 3.668035 4.559376 4.216700 12 H 2.704506 2.445670 4.035683 4.747109 4.873544 13 H 3.454043 3.723633 4.591510 5.544291 4.916687 14 C 3.779872 4.661038 4.210418 5.296499 3.670650 15 H 4.225474 4.935238 4.913368 5.994555 4.596441 16 H 4.658760 5.611993 4.864474 5.923163 4.033606 17 S 2.633549 3.071390 2.949683 3.568420 3.250820 18 O 3.216609 3.319642 3.977077 4.600847 4.471738 19 O 3.180133 3.960366 3.084993 3.823378 2.706363 6 7 8 9 10 6 H 0.000000 7 C 2.136085 0.000000 8 H 2.497095 1.090746 0.000000 9 C 3.473532 1.477373 2.192372 0.000000 10 C 3.968238 2.527257 3.497178 1.487811 0.000000 11 C 5.301025 3.783047 4.663898 2.489909 1.343189 12 H 5.930496 4.663551 5.615200 3.489815 2.137431 13 H 5.996319 4.226389 4.937997 2.776365 2.140316 14 C 4.562389 2.442770 2.647722 1.342734 2.489057 15 H 5.549411 3.454090 3.727396 2.140690 2.776573 16 H 4.745903 2.699659 2.448775 2.135686 3.488352 17 S 3.972285 3.245953 3.927990 3.169901 2.863152 18 O 5.301450 4.292582 4.987252 3.758990 3.150295 19 O 3.284613 2.414869 2.786087 2.760678 3.150411 11 12 13 14 15 11 C 0.000000 12 H 1.080439 0.000000 13 H 1.080536 1.801427 0.000000 14 C 2.953417 4.033841 2.715138 0.000000 15 H 2.716448 3.741517 2.102130 1.080394 0.000000 16 H 4.033780 5.114174 3.740622 1.080494 1.801859 17 S 3.686117 4.085877 4.376859 4.140029 4.645556 18 O 3.449103 3.646549 4.015241 4.482647 4.671867 19 O 4.204558 4.878313 4.727158 3.604818 4.349543 16 17 18 19 16 H 0.000000 17 S 4.786631 0.000000 18 O 5.251755 1.415006 0.000000 19 O 3.968180 1.419877 2.602677 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): 1.2572085 1.0235461 0.8877562 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 344.6295857744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270459598175E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-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 6 0.002897684 -0.000692909 0.002512470 2 1 0.000364762 -0.000068087 0.000290199 3 6 0.000180925 -0.000302117 0.000444499 4 1 -0.000076521 -0.000014123 -0.000050241 5 6 0.000611918 -0.000395603 0.000535817 6 1 -0.000032988 -0.000010434 -0.000001491 7 6 0.003866226 -0.001146801 0.002714277 8 1 0.000561601 -0.000126941 0.000422817 9 6 0.001935076 -0.000659989 0.001414052 10 6 0.001680847 -0.000606476 0.001322877 11 6 -0.000213936 0.000053520 -0.000671996 12 1 -0.000039736 0.000031283 -0.000092017 13 1 -0.000148594 0.000022980 -0.000161171 14 6 -0.000524627 0.000471695 -0.000378262 15 1 -0.000245845 0.000064738 -0.000158773 16 1 -0.000032669 0.000069113 -0.000045694 17 16 -0.004101171 0.001880572 -0.004889840 18 8 -0.001521946 0.001026421 0.000574497 19 8 -0.005161005 0.000403160 -0.003782020 ------------------------------------------------------------------- Cartesian Forces: Max 0.005161005 RMS 0.001579423 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 = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005028380 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.35575 # 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 6 0 -0.063206 0.069691 1.631173 2 1 0 -0.592955 0.685137 2.359672 3 6 0 -0.172729 -1.278076 1.629675 4 1 0 -0.787169 -1.804807 2.359313 5 6 0 0.472874 -2.073260 0.598270 6 1 0 0.292063 -3.145729 0.597887 7 6 0 1.194527 -1.470819 -0.372186 8 1 0 1.581710 -2.030197 -1.224839 9 6 0 1.533223 -0.034136 -0.321126 10 6 0 0.877524 0.776337 0.740311 11 6 0 1.153795 2.074681 0.946212 12 1 0 0.689132 2.665699 1.722186 13 1 0 1.854968 2.639960 0.349179 14 6 0 2.434859 0.473973 -1.176783 15 1 0 2.746755 1.508361 -1.176192 16 1 0 2.920260 -0.112684 -1.943354 17 16 0 -1.641852 0.152985 -0.508748 18 8 0 -1.883924 1.543444 -0.600991 19 8 0 -0.957596 -0.778254 -1.331405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090925 0.000000 3 C 1.352211 2.136280 0.000000 4 H 2.137301 2.497508 1.089658 0.000000 5 C 2.438547 3.441989 1.453587 2.181982 0.000000 6 H 3.396001 4.308443 2.183745 2.462810 1.087604 7 C 2.822856 3.912325 2.431869 3.391129 1.351113 8 H 3.907952 4.995090 3.433946 4.302154 2.134268 9 C 2.524052 3.496379 2.874592 3.962858 2.475410 10 C 1.475790 2.189282 2.472774 3.471984 2.881687 11 C 2.443408 2.641938 3.669845 4.562304 4.217835 12 H 2.704358 2.443923 4.037911 4.750876 4.875212 13 H 3.453865 3.722330 4.593716 5.547746 4.917995 14 C 3.779999 4.660339 4.212528 5.298894 3.672683 15 H 4.224565 4.932919 4.915333 5.997124 4.598615 16 H 4.659568 5.612061 4.867366 5.926318 4.036510 17 S 2.660512 3.100194 2.962956 3.576200 3.264004 18 O 3.235664 3.341979 3.983094 4.601854 4.480321 19 O 3.208709 3.987296 3.103841 3.834613 2.728907 6 7 8 9 10 6 H 0.000000 7 C 2.135605 0.000000 8 H 2.495983 1.090794 0.000000 9 C 3.473769 1.476949 2.191645 0.000000 10 C 3.968079 2.527419 3.497760 1.487769 0.000000 11 C 5.302508 3.782908 4.663324 2.489422 1.343286 12 H 5.932488 4.663968 5.615434 3.489517 2.137583 13 H 5.998227 4.225524 4.935846 2.775540 2.140438 14 C 4.565444 2.442952 2.645949 1.342860 2.488366 15 H 5.552785 3.454178 3.725734 2.140817 2.775404 16 H 4.750230 2.700231 2.446393 2.135805 3.487863 17 S 3.980726 3.271152 3.958589 3.186114 2.880273 18 O 5.306654 4.314510 5.017043 3.774120 3.164355 19 O 3.299811 2.455886 2.833160 2.789006 3.174339 11 12 13 14 15 11 C 0.000000 12 H 1.080440 0.000000 13 H 1.080571 1.801384 0.000000 14 C 2.951355 4.031780 2.712256 0.000000 15 H 2.713454 3.738159 2.098227 1.080388 0.000000 16 H 4.031693 5.112096 3.737326 1.080468 1.801785 17 S 3.691268 4.089534 4.375938 4.143535 4.641379 18 O 3.450186 3.643793 4.010547 4.486335 4.666399 19 O 4.217196 4.888450 4.734878 3.619494 4.356021 16 17 18 19 16 H 0.000000 17 S 4.789733 0.000000 18 O 5.255938 1.414385 0.000000 19 O 3.981863 1.418512 2.604203 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): 1.2538272 1.0158488 0.8825959 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 344.1517320913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000204 -0.000031 0.000092 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360198804202E-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=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-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=3.37D-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=3.15D-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 6 0.002599962 -0.000641658 0.002219798 2 1 0.000327722 -0.000065543 0.000257019 3 6 0.000244118 -0.000277113 0.000419709 4 1 -0.000059961 -0.000011268 -0.000041737 5 6 0.000657440 -0.000358534 0.000546773 6 1 -0.000013728 -0.000010857 0.000006308 7 6 0.003478485 -0.001016665 0.002482078 8 1 0.000499701 -0.000109071 0.000390435 9 6 0.001819358 -0.000594260 0.001319512 10 6 0.001585492 -0.000542528 0.001241781 11 6 -0.000187687 0.000027766 -0.000579395 12 1 -0.000040935 0.000026734 -0.000085258 13 1 -0.000132689 0.000017049 -0.000140190 14 6 -0.000477649 0.000370866 -0.000332000 15 1 -0.000220893 0.000048876 -0.000141449 16 1 -0.000036452 0.000057537 -0.000044297 17 16 -0.003833060 0.001750481 -0.004532036 18 8 -0.001423426 0.000943163 0.000536288 19 8 -0.004785799 0.000385024 -0.003523339 ------------------------------------------------------------------- Cartesian Forces: Max 0.004785799 RMS 0.001456115 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 = 0.005260108 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.66087 # 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 6 0 -0.050831 0.066708 1.641597 2 1 0 -0.575165 0.681881 2.374236 3 6 0 -0.171439 -1.279403 1.631826 4 1 0 -0.790675 -1.805920 2.357472 5 6 0 0.476235 -2.075081 0.601048 6 1 0 0.291545 -3.146992 0.598636 7 6 0 1.211087 -1.475460 -0.360293 8 1 0 1.610789 -2.037675 -1.205320 9 6 0 1.541677 -0.037099 -0.314524 10 6 0 0.885081 0.773484 0.746211 11 6 0 1.152960 2.074983 0.943631 12 1 0 0.686641 2.667422 1.717525 13 1 0 1.848285 2.641632 0.341027 14 6 0 2.432826 0.475626 -1.178543 15 1 0 2.735255 1.512801 -1.184421 16 1 0 2.918191 -0.109713 -1.946109 17 16 0 -1.648786 0.156098 -0.516925 18 8 0 -1.889086 1.546895 -0.599064 19 8 0 -0.974898 -0.776803 -1.344128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090928 0.000000 3 C 1.351538 2.135603 0.000000 4 H 2.136956 2.497174 1.089604 0.000000 5 C 2.438812 3.442452 1.454335 2.182323 0.000000 6 H 3.396006 4.308620 2.183970 2.462352 1.087708 7 C 2.824585 3.914391 2.432767 3.391534 1.350456 8 H 3.910799 4.998760 3.435217 4.302817 2.133443 9 C 2.524533 3.496767 2.875128 3.963352 2.475240 10 C 1.475527 2.188875 2.472830 3.472412 2.881414 11 C 2.443244 2.640792 3.671450 4.564874 4.218809 12 H 2.704320 2.442499 4.039935 4.754239 4.876693 13 H 3.453745 3.721245 4.595645 5.550754 4.919097 14 C 3.780074 4.659698 4.214320 5.300926 3.674412 15 H 4.223723 4.930856 4.916962 5.999258 4.600432 16 H 4.660242 5.612088 4.869867 5.929049 4.039038 17 S 2.687130 3.128565 2.976634 3.584415 3.277764 18 O 3.254335 3.363800 3.989379 4.603149 4.489290 19 O 3.237277 4.014196 3.123212 3.846409 2.752276 6 7 8 9 10 6 H 0.000000 7 C 2.135211 0.000000 8 H 2.495045 1.090834 0.000000 9 C 3.473921 1.476572 2.191027 0.000000 10 C 3.967895 2.527524 3.498248 1.487723 0.000000 11 C 5.303780 3.782755 4.662784 2.488964 1.343367 12 H 5.934259 4.664316 5.615605 3.489233 2.137717 13 H 5.999831 4.224726 4.933914 2.774771 2.140540 14 C 4.568021 2.443136 2.644456 1.342968 2.487752 15 H 5.555600 3.454269 3.724345 2.140920 2.774360 16 H 4.753952 2.700792 2.444403 2.135915 3.487429 17 S 3.989958 3.296269 3.988905 3.202709 2.897785 18 O 5.312459 4.336210 5.046367 3.789476 3.178668 19 O 3.316023 2.496915 2.880078 2.817871 3.198816 11 12 13 14 15 11 C 0.000000 12 H 1.080440 0.000000 13 H 1.080601 1.801340 0.000000 14 C 2.949512 4.029931 2.709679 0.000000 15 H 2.710776 3.735138 2.094747 1.080384 0.000000 16 H 4.029831 5.110236 3.734380 1.080444 1.801719 17 S 3.696637 4.093133 4.375325 4.147215 4.637457 18 O 3.451496 3.640952 4.006265 4.490249 4.661366 19 O 4.230166 4.898685 4.742975 3.634361 4.362686 16 17 18 19 16 H 0.000000 17 S 4.792755 0.000000 18 O 5.260114 1.413792 0.000000 19 O 3.995439 1.417283 2.605846 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): 1.2505899 1.0080522 0.8773572 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 343.6739451300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000209 -0.000041 0.000101 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442387646791E-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 6 0.002318962 -0.000586018 0.001950745 2 1 0.000290880 -0.000061621 0.000225249 3 6 0.000305600 -0.000252943 0.000402504 4 1 -0.000044335 -0.000009192 -0.000033552 5 6 0.000705309 -0.000325833 0.000558880 6 1 0.000003909 -0.000011451 0.000014281 7 6 0.003128146 -0.000899598 0.002260056 8 1 0.000442641 -0.000093252 0.000357510 9 6 0.001691564 -0.000531252 0.001216042 10 6 0.001474961 -0.000480344 0.001147859 11 6 -0.000154670 0.000001981 -0.000483101 12 1 -0.000039758 0.000021429 -0.000076396 13 1 -0.000116379 0.000011951 -0.000119418 14 6 -0.000420957 0.000276342 -0.000281685 15 1 -0.000196362 0.000034632 -0.000125061 16 1 -0.000036710 0.000045839 -0.000040364 17 16 -0.003584273 0.001618900 -0.004179404 18 8 -0.001322850 0.000861930 0.000491720 19 8 -0.004445679 0.000378501 -0.003285864 ------------------------------------------------------------------- Cartesian Forces: Max 0.004445679 RMS 0.001339980 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 = 0.005467649 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.96599 # 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 6 0 -0.038788 0.063750 1.651587 2 1 0 -0.557998 0.678566 2.388160 3 6 0 -0.169690 -1.280740 1.634090 4 1 0 -0.793484 -1.806975 2.355951 5 6 0 0.480160 -2.076901 0.604175 6 1 0 0.292117 -3.148318 0.599961 7 6 0 1.227371 -1.479934 -0.348478 8 1 0 1.639090 -2.044858 -1.185936 9 6 0 1.550221 -0.040004 -0.307879 10 6 0 0.892720 0.770696 0.752139 11 6 0 1.152246 2.075175 0.941326 12 1 0 0.684060 2.668965 1.713054 13 1 0 1.841969 2.643108 0.333471 14 6 0 2.430928 0.476950 -1.180188 15 1 0 2.724188 1.516696 -1.192405 16 1 0 2.916015 -0.107196 -1.948808 17 16 0 -1.655888 0.159241 -0.525153 18 8 0 -1.894322 1.550349 -0.597145 19 8 0 -0.992487 -0.775245 -1.357129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090925 0.000000 3 C 1.350961 2.135014 0.000000 4 H 2.136658 2.496879 1.089553 0.000000 5 C 2.439009 3.442815 1.454958 2.182601 0.000000 6 H 3.395997 4.308758 2.184156 2.461957 1.087802 7 C 2.826019 3.916102 2.433523 3.391865 1.349904 8 H 3.913188 5.001840 3.436293 4.303367 2.132755 9 C 2.524920 3.497079 2.875545 3.963727 2.475039 10 C 1.475292 2.188524 2.472841 3.472735 2.881129 11 C 2.443126 2.639845 3.672819 4.567069 4.219610 12 H 2.704336 2.441345 4.041694 4.757152 4.877953 13 H 3.453659 3.720351 4.597278 5.553312 4.919989 14 C 3.780103 4.659124 4.215785 5.302586 3.675812 15 H 4.222959 4.929062 4.918257 6.000970 4.601880 16 H 4.660786 5.612084 4.871954 5.931322 4.041144 17 S 2.713361 3.156335 2.990762 3.593119 3.292174 18 O 3.272580 3.384940 3.995977 4.604807 4.498697 19 O 3.265858 4.040982 3.143233 3.858891 2.776637 6 7 8 9 10 6 H 0.000000 7 C 2.134887 0.000000 8 H 2.494271 1.090865 0.000000 9 C 3.473991 1.476238 2.190507 0.000000 10 C 3.967689 2.527585 3.498650 1.487676 0.000000 11 C 5.304831 3.782597 4.662289 2.488550 1.343433 12 H 5.935771 4.664597 5.615724 3.488971 2.137831 13 H 6.001140 4.224011 4.932220 2.774084 2.140627 14 C 4.570121 2.443294 2.643210 1.343059 2.487219 15 H 5.557869 3.454340 3.723191 2.141005 2.773453 16 H 4.757046 2.701293 2.442754 2.136014 3.487052 17 S 4.000068 3.321339 4.018901 3.219633 2.915606 18 O 5.318933 4.357686 5.075154 3.804967 3.193123 19 O 3.333449 2.538057 2.926845 2.847256 3.223810 11 12 13 14 15 11 C 0.000000 12 H 1.080439 0.000000 13 H 1.080626 1.801297 0.000000 14 C 2.947910 4.028316 2.707449 0.000000 15 H 2.708451 3.732497 2.091749 1.080381 0.000000 16 H 4.028213 5.108613 3.731829 1.080423 1.801658 17 S 3.702294 4.096784 4.375138 4.151153 4.633894 18 O 3.453102 3.638184 4.002504 4.494431 4.656834 19 O 4.243545 4.909116 4.751569 3.649530 4.369646 16 17 18 19 16 H 0.000000 17 S 4.795840 0.000000 18 O 5.264389 1.413229 0.000000 19 O 4.009085 1.416174 2.607541 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): 1.2475011 1.0001409 0.8720330 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 343.1956396966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000220 -0.000053 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517518798949E-02 A.U. after 14 cycles NFock= 13 Conv=0.38D-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=6.15D-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=7.85D-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 6 0.002056465 -0.000528642 0.001704703 2 1 0.000255074 -0.000056658 0.000195367 3 6 0.000363679 -0.000231842 0.000392335 4 1 -0.000029747 -0.000007892 -0.000025517 5 6 0.000751977 -0.000298204 0.000572599 6 1 0.000019971 -0.000012322 0.000022305 7 6 0.002810456 -0.000793848 0.002049210 8 1 0.000390563 -0.000079358 0.000324784 9 6 0.001557768 -0.000472170 0.001108893 10 6 0.001356236 -0.000422176 0.001047159 11 6 -0.000115767 -0.000022102 -0.000387844 12 1 -0.000036639 0.000015989 -0.000066338 13 1 -0.000099986 0.000007665 -0.000099564 14 6 -0.000357414 0.000191762 -0.000229662 15 1 -0.000172655 0.000022282 -0.000109607 16 1 -0.000034178 0.000034797 -0.000034819 17 16 -0.003355615 0.001488756 -0.003840022 18 8 -0.001223329 0.000784487 0.000443514 19 8 -0.004136860 0.000379478 -0.003067498 ------------------------------------------------------------------- Cartesian Forces: Max 0.004136860 RMS 0.001231767 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 = 0.005619319 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 4.27109 # 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 6 0 -0.027123 0.060842 1.661119 2 1 0 -0.541605 0.675246 2.401333 3 6 0 -0.167431 -1.282089 1.636513 4 1 0 -0.795512 -1.808000 2.354813 5 6 0 0.484722 -2.078732 0.607692 6 1 0 0.293875 -3.149731 0.601958 7 6 0 1.243380 -1.484248 -0.336773 8 1 0 1.666542 -2.051733 -1.166791 9 6 0 1.558792 -0.042840 -0.301250 10 6 0 0.900372 0.767990 0.758032 11 6 0 1.151712 2.075240 0.939352 12 1 0 0.681515 2.670274 1.708896 13 1 0 1.836128 2.644377 0.326610 14 6 0 2.429234 0.477931 -1.181671 15 1 0 2.713652 1.520037 -1.200087 16 1 0 2.913889 -0.105176 -1.951325 17 16 0 -1.663180 0.162402 -0.533414 18 8 0 -1.899618 1.553799 -0.595263 19 8 0 -1.010414 -0.773543 -1.370442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090918 0.000000 3 C 1.350464 2.134506 0.000000 4 H 2.136399 2.496627 1.089506 0.000000 5 C 2.439153 3.443093 1.455478 2.182825 0.000000 6 H 3.395974 4.308855 2.184307 2.461606 1.087886 7 C 2.827199 3.917501 2.434156 3.392128 1.349440 8 H 3.915169 5.004382 3.437197 4.303813 2.132186 9 C 2.525226 3.497323 2.875849 3.963989 2.474805 10 C 1.475084 2.188227 2.472803 3.472961 2.880832 11 C 2.443031 2.639071 3.673939 4.568891 4.220232 12 H 2.704365 2.440416 4.043157 4.759597 4.878979 13 H 3.453589 3.719620 4.598612 5.555430 4.920677 14 C 3.780094 4.658620 4.216930 5.303884 3.676883 15 H 4.222274 4.927535 4.919233 6.002281 4.602970 16 H 4.661209 5.612053 4.873627 5.933135 4.042814 17 S 2.739156 3.183345 3.005395 3.602386 3.307308 18 O 3.290353 3.405238 4.002943 4.606917 4.508598 19 O 3.294454 4.067562 3.164020 3.872184 2.802136 6 7 8 9 10 6 H 0.000000 7 C 2.134622 0.000000 8 H 2.493650 1.090887 0.000000 9 C 3.473986 1.475942 2.190074 0.000000 10 C 3.967460 2.527614 3.498971 1.487629 0.000000 11 C 5.305662 3.782440 4.661844 2.488185 1.343485 12 H 5.937006 4.664816 5.615800 3.488737 2.137925 13 H 6.002171 4.223384 4.930767 2.773492 2.140699 14 C 4.571764 2.443409 2.642181 1.343135 2.486765 15 H 5.559625 3.454380 3.722243 2.141073 2.772687 16 H 4.759522 2.701707 2.441404 2.136100 3.486730 17 S 4.011155 3.346373 4.048531 3.236839 2.933661 18 O 5.326157 4.378924 5.103332 3.820510 3.207623 19 O 3.352284 2.579372 2.973439 2.877137 3.249281 11 12 13 14 15 11 C 0.000000 12 H 1.080439 0.000000 13 H 1.080646 1.801254 0.000000 14 C 2.946556 4.026942 2.705582 0.000000 15 H 2.706493 3.730256 2.089256 1.080378 0.000000 16 H 4.026846 5.107233 3.729692 1.080404 1.801602 17 S 3.708316 4.100606 4.375500 4.155436 4.630797 18 O 3.455077 3.635645 3.999376 4.498924 4.652871 19 O 4.257405 4.919840 4.760774 3.665106 4.377008 16 17 18 19 16 H 0.000000 17 S 4.799128 0.000000 18 O 5.268866 1.412697 0.000000 19 O 4.022971 1.415172 2.609234 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): 1.2445615 0.9921039 0.8666156 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 342.7162801460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000235 -0.000066 0.000130 Rot= 1.000000 0.000068 -0.000029 -0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586118550200E-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=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.71D-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=1.38D-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 6 0.001813593 -0.000471586 0.001481187 2 1 0.000220942 -0.000050977 0.000167699 3 6 0.000416809 -0.000214869 0.000388104 4 1 -0.000016329 -0.000007309 -0.000017615 5 6 0.000794291 -0.000275728 0.000587356 6 1 0.000034369 -0.000013455 0.000030170 7 6 0.002521481 -0.000698098 0.001850020 8 1 0.000343374 -0.000067269 0.000292731 9 6 0.001422649 -0.000417794 0.001002199 10 6 0.001234846 -0.000369381 0.000944600 11 6 -0.000072431 -0.000043258 -0.000297277 12 1 -0.000032058 0.000010873 -0.000055855 13 1 -0.000083805 0.000004134 -0.000081132 14 6 -0.000290044 0.000119151 -0.000177978 15 1 -0.000150051 0.000011960 -0.000095075 16 1 -0.000029641 0.000024926 -0.000028445 17 16 -0.003146198 0.001362329 -0.003519590 18 8 -0.001127187 0.000711735 0.000393949 19 8 -0.003854613 0.000384616 -0.002865048 ------------------------------------------------------------------- Cartesian Forces: Max 0.003854613 RMS 0.001131749 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 = 0.005691544 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.57619 # 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 6 0 -0.015881 0.058002 1.670169 2 1 0 -0.526125 0.671973 2.413653 3 6 0 -0.164617 -1.283458 1.639143 4 1 0 -0.796679 -1.809026 2.354127 5 6 0 0.489979 -2.080589 0.611641 6 1 0 0.296908 -3.151261 0.604721 7 6 0 1.259097 -1.488400 -0.325216 8 1 0 1.693069 -2.058284 -1.147994 9 6 0 1.567331 -0.045594 -0.294689 10 6 0 0.907971 0.765379 0.763833 11 6 0 1.151421 2.075166 0.937750 12 1 0 0.679133 2.671318 1.705147 13 1 0 1.830875 2.645426 0.320521 14 6 0 2.427809 0.478573 -1.182950 15 1 0 2.703741 1.522830 -1.207403 16 1 0 2.911960 -0.103666 -1.953555 17 16 0 -1.670682 0.165569 -0.541697 18 8 0 -1.904960 1.557237 -0.593443 19 8 0 -1.028712 -0.771668 -1.384084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090906 0.000000 3 C 1.350037 2.134071 0.000000 4 H 2.136174 2.496417 1.089461 0.000000 5 C 2.439252 3.443300 1.455911 2.183001 0.000000 6 H 3.395936 4.308913 2.184427 2.461290 1.087962 7 C 2.828160 3.918626 2.434681 3.392329 1.349048 8 H 3.916787 5.006441 3.437948 4.304164 2.131721 9 C 2.525462 3.497510 2.876049 3.964147 2.474536 10 C 1.474900 2.187981 2.472720 3.473101 2.880523 11 C 2.442945 2.638446 3.674814 4.570357 4.220682 12 H 2.704383 2.439673 4.044319 4.761583 4.879770 13 H 3.453523 3.719027 4.599661 5.557134 4.921176 14 C 3.780051 4.658184 4.217776 5.304841 3.677642 15 H 4.221669 4.926260 4.919914 6.003224 4.603726 16 H 4.661520 5.612001 4.874907 5.934508 4.044063 17 S 2.764468 3.209447 3.020592 3.612299 3.323233 18 O 3.307607 3.424544 4.010334 4.609575 4.519042 19 O 3.323046 4.093836 3.185670 3.886408 2.828890 6 7 8 9 10 6 H 0.000000 7 C 2.134407 0.000000 8 H 2.493165 1.090900 0.000000 9 C 3.473914 1.475680 2.189717 0.000000 10 C 3.967213 2.527615 3.499219 1.487583 0.000000 11 C 5.306282 3.782285 4.661450 2.487873 1.343524 12 H 5.937967 4.664975 5.615836 3.488531 2.137999 13 H 6.002950 4.222846 4.929546 2.773000 2.140760 14 C 4.572985 2.443477 2.641346 1.343197 2.486388 15 H 5.560914 3.454383 3.721474 2.141128 2.772056 16 H 4.761419 2.702024 2.440319 2.136173 3.486461 17 S 4.023312 3.371362 4.077737 3.254279 2.951886 18 O 5.334207 4.399899 5.130822 3.836030 3.222083 19 O 3.372695 2.620873 3.019804 2.907474 3.275180 11 12 13 14 15 11 C 0.000000 12 H 1.080440 0.000000 13 H 1.080660 1.801213 0.000000 14 C 2.945444 4.025804 2.704073 0.000000 15 H 2.704895 3.728406 2.087264 1.080375 0.000000 16 H 4.025724 5.106090 3.727959 1.080388 1.801551 17 S 3.714779 4.104719 4.376530 4.160145 4.628272 18 O 3.457494 3.633487 3.996993 4.503767 4.649544 19 O 4.271809 4.930946 4.770686 3.681181 4.384877 16 17 18 19 16 H 0.000000 17 S 4.802754 0.000000 18 O 5.273635 1.412198 0.000000 19 O 4.037255 1.414268 2.610885 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): 1.2417687 0.9839359 0.8610988 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 342.2354921051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000255 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648723607515E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-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=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 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 6 0.001591150 -0.000416467 0.001279864 2 1 0.000189010 -0.000044898 0.000142471 3 6 0.000463654 -0.000202145 0.000388355 4 1 -0.000004213 -0.000007336 -0.000009929 5 6 0.000829548 -0.000257931 0.000601873 6 1 0.000046955 -0.000014741 0.000037606 7 6 0.002258175 -0.000611483 0.001662805 8 1 0.000300876 -0.000056807 0.000261713 9 6 0.001289762 -0.000368570 0.000899064 10 6 0.001115060 -0.000322589 0.000844014 11 6 -0.000026537 -0.000060753 -0.000214002 12 1 -0.000026492 0.000006376 -0.000045549 13 1 -0.000068145 0.000001288 -0.000064451 14 6 -0.000221792 0.000059220 -0.000128408 15 1 -0.000128765 0.000003678 -0.000081490 16 1 -0.000023849 0.000016505 -0.000021860 17 16 -0.002954289 0.001241327 -0.003221789 18 8 -0.001036088 0.000644056 0.000344825 19 8 -0.003594020 0.000391271 -0.002675113 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594020 RMS 0.001039859 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 = 0.005671101 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.88129 # 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 6 0 -0.005104 0.055248 1.678714 2 1 0 -0.511676 0.668795 2.425032 3 6 0 -0.161212 -1.284860 1.642027 4 1 0 -0.796916 -1.810085 2.353963 5 6 0 0.495971 -2.082491 0.616054 6 1 0 0.301278 -3.152932 0.608324 7 6 0 1.274491 -1.492390 -0.313852 8 1 0 1.718587 -2.064496 -1.129662 9 6 0 1.575783 -0.048259 -0.288247 10 6 0 0.915463 0.762870 0.769494 11 6 0 1.151432 2.074945 0.936550 12 1 0 0.677034 2.672080 1.701881 13 1 0 1.826315 2.646243 0.315262 14 6 0 2.426711 0.478887 -1.183987 15 1 0 2.694546 1.525093 -1.214284 16 1 0 2.910357 -0.102656 -1.955416 17 16 0 -1.678412 0.168730 -0.549993 18 8 0 -1.910339 1.560657 -0.591708 19 8 0 -1.047392 -0.769600 -1.398051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090892 0.000000 3 C 1.349668 2.133703 0.000000 4 H 2.135977 2.496249 1.089419 0.000000 5 C 2.439314 3.443447 1.456272 2.183138 0.000000 6 H 3.395884 4.308935 2.184522 2.461001 1.088031 7 C 2.828934 3.919515 2.435113 3.392476 1.348717 8 H 3.918087 5.008074 3.438567 4.304431 2.131347 9 C 2.525639 3.497647 2.876159 3.964216 2.474238 10 C 1.474739 2.187780 2.472598 3.473167 2.880208 11 C 2.442859 2.637947 3.675462 4.571497 4.220974 12 H 2.704378 2.439084 4.045196 4.763145 4.880343 13 H 3.453455 3.718553 4.600450 5.558463 4.921506 14 C 3.779980 4.657811 4.218353 5.305493 3.678119 15 H 4.221136 4.925213 4.920335 6.003841 4.604186 16 H 4.661732 5.611931 4.875833 5.935481 4.044931 17 S 2.789261 3.234519 3.036408 3.622942 3.340000 18 O 3.324304 3.442731 4.018207 4.612873 4.530071 19 O 3.351600 4.119701 3.208252 3.901661 2.856969 6 7 8 9 10 6 H 0.000000 7 C 2.134234 0.000000 8 H 2.492801 1.090905 0.000000 9 C 3.473787 1.475448 2.189425 0.000000 10 C 3.966952 2.527595 3.499400 1.487538 0.000000 11 C 5.306713 3.782133 4.661102 2.487609 1.343552 12 H 5.938673 4.665077 5.615837 3.488353 2.138055 13 H 6.003504 4.222390 4.928537 2.772604 2.140811 14 C 4.573834 2.443497 2.640680 1.343247 2.486082 15 H 5.561794 3.454350 3.720861 2.141170 2.771550 16 H 4.762798 2.702250 2.439468 2.136235 3.486240 17 S 4.036621 3.396280 4.106448 3.271908 2.970225 18 O 5.343150 4.420571 5.157542 3.851461 3.236432 19 O 3.394809 2.662528 3.065849 2.938205 3.301441 11 12 13 14 15 11 C 0.000000 12 H 1.080442 0.000000 13 H 1.080670 1.801174 0.000000 14 C 2.944557 4.024885 2.702897 0.000000 15 H 2.703632 3.726922 2.085740 1.080370 0.000000 16 H 4.024827 5.105165 3.726603 1.080374 1.801504 17 S 3.721758 4.109237 4.378338 4.165355 4.626420 18 O 3.460420 3.631847 3.995456 4.508994 4.646916 19 O 4.286797 4.942508 4.781382 3.697828 4.393345 16 17 18 19 16 H 0.000000 17 S 4.806835 0.000000 18 O 5.278771 1.411734 0.000000 19 O 4.052067 1.413453 2.612464 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): 1.2391178 0.9756383 0.8554787 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 341.7531361798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000279 -0.000093 0.000171 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705863023808E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-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=6.98D-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=5.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-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 6 0.001389732 -0.000364594 0.001100474 2 1 0.000159733 -0.000038749 0.000119829 3 6 0.000503103 -0.000193066 0.000391465 4 1 0.000006500 -0.000007823 -0.000002592 5 6 0.000855592 -0.000243937 0.000614433 6 1 0.000057576 -0.000016012 0.000044321 7 6 0.002018216 -0.000533436 0.001487925 8 1 0.000262832 -0.000047864 0.000232039 9 6 0.001161827 -0.000324592 0.000801676 10 6 0.001000086 -0.000281875 0.000748269 11 6 0.000019806 -0.000074308 -0.000139683 12 1 -0.000020389 0.000002647 -0.000035836 13 1 -0.000053326 -0.000000946 -0.000049709 14 6 -0.000155356 0.000011673 -0.000082411 15 1 -0.000108985 -0.000002658 -0.000068925 16 1 -0.000017450 0.000009622 -0.000015505 17 16 -0.002777895 0.001127062 -0.002948557 18 8 -0.000951117 0.000581451 0.000297444 19 8 -0.003350486 0.000397407 -0.002494657 ------------------------------------------------------------------- Cartesian Forces: Max 0.003350486 RMS 0.000955770 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 = 0.005554433 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 5.18638 # 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 6 0 0.005180 0.052592 1.686746 2 1 0 -0.498346 0.665752 2.435414 3 6 0 -0.157194 -1.286309 1.645205 4 1 0 -0.796168 -1.811210 2.354387 5 6 0 0.502712 -2.084450 0.620952 6 1 0 0.307014 -3.154769 0.612821 7 6 0 1.289525 -1.496213 -0.302726 8 1 0 1.743017 -2.070354 -1.111909 9 6 0 1.584100 -0.050829 -0.281962 10 6 0 0.922801 0.760468 0.774977 11 6 0 1.151801 2.074577 0.935771 12 1 0 0.675330 2.672561 1.699152 13 1 0 1.822537 2.646820 0.310864 14 6 0 2.425989 0.478897 -1.184751 15 1 0 2.686144 1.526856 -1.220661 16 1 0 2.909184 -0.102113 -1.956848 17 16 0 -1.686382 0.171874 -0.558300 18 8 0 -1.915748 1.564052 -0.590078 19 8 0 -1.066437 -0.767326 -1.412322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090875 0.000000 3 C 1.349351 2.133391 0.000000 4 H 2.135805 2.496118 1.089379 0.000000 5 C 2.439345 3.443545 1.456571 2.183241 0.000000 6 H 3.395818 4.308925 2.184593 2.460734 1.088093 7 C 2.829547 3.920202 2.435466 3.392579 1.348436 8 H 3.919113 5.009340 3.439071 4.304628 2.131048 9 C 2.525766 3.497742 2.876194 3.964209 2.473918 10 C 1.474597 2.187619 2.472445 3.473171 2.879888 11 C 2.442770 2.637555 3.675911 4.572352 4.221130 12 H 2.704347 2.438622 4.045820 4.764330 4.880724 13 H 3.453384 3.718177 4.601012 5.559464 4.921688 14 C 3.779887 4.657493 4.218701 5.305882 3.678357 15 H 4.220668 4.924364 4.920535 6.004178 4.604395 16 H 4.661861 5.611848 4.876452 5.936109 4.045470 17 S 2.813510 3.258476 3.052892 3.634398 3.357643 18 O 3.340419 3.459707 4.026607 4.616896 4.541708 19 O 3.380066 4.145059 3.231801 3.918014 2.886390 6 7 8 9 10 6 H 0.000000 7 C 2.134095 0.000000 8 H 2.492540 1.090904 0.000000 9 C 3.473619 1.475242 2.189189 0.000000 10 C 3.966682 2.527556 3.499521 1.487494 0.000000 11 C 5.306979 3.781982 4.660793 2.487390 1.343570 12 H 5.939154 4.665129 5.615805 3.488199 2.138093 13 H 6.003868 4.222004 4.927712 2.772293 2.140853 14 C 4.574369 2.443476 2.640159 1.343285 2.485838 15 H 5.562331 3.454286 3.720381 2.141202 2.771155 16 H 4.763737 2.702393 2.438819 2.136287 3.486063 17 S 4.051136 3.421089 4.134592 3.289682 2.988630 18 O 5.353028 4.440897 5.183414 3.866744 3.250613 19 O 3.418691 2.704262 3.111456 2.969246 3.327987 11 12 13 14 15 11 C 0.000000 12 H 1.080444 0.000000 13 H 1.080675 1.801137 0.000000 14 C 2.943869 4.024160 2.702019 0.000000 15 H 2.702667 3.725765 2.084635 1.080365 0.000000 16 H 4.024130 5.104436 3.725581 1.080363 1.801460 17 S 3.729317 4.114269 4.381018 4.171127 4.625330 18 O 3.463915 3.630847 3.994854 4.514630 4.645044 19 O 4.302387 4.954578 4.792905 3.715091 4.402484 16 17 18 19 16 H 0.000000 17 S 4.811469 0.000000 18 O 5.284330 1.411304 0.000000 19 O 4.067503 1.412722 2.613951 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): 1.2366022 0.9672191 0.8497552 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 341.2693346196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000306 -0.000106 0.000194 Rot= 1.000000 0.000067 -0.000021 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758043479266E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=5.62D-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=7.56D-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 6 0.001209712 -0.000317005 0.000942682 2 1 0.000133472 -0.000032838 0.000099833 3 6 0.000534383 -0.000186602 0.000395809 4 1 0.000015739 -0.000008598 0.000004233 5 6 0.000870961 -0.000232632 0.000623282 6 1 0.000066096 -0.000017076 0.000050046 7 6 0.001799827 -0.000463574 0.001325758 8 1 0.000228982 -0.000040295 0.000204020 9 6 0.001040864 -0.000285762 0.000711483 10 6 0.000892290 -0.000246925 0.000659400 11 6 0.000064472 -0.000083987 -0.000075200 12 1 -0.000014146 -0.000000290 -0.000026997 13 1 -0.000039681 -0.000002649 -0.000036971 14 6 -0.000093035 -0.000024468 -0.000041134 15 1 -0.000090861 -0.000007230 -0.000057451 16 1 -0.000010998 0.000004220 -0.000009694 17 16 -0.002615095 0.001020380 -0.002700395 18 8 -0.000872877 0.000523773 0.000252657 19 8 -0.003120104 0.000401559 -0.002321363 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120104 RMS 0.000878981 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 = 0.005351891 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.49146 # 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 6 0 0.014957 0.050042 1.694265 2 1 0 -0.486177 0.662878 2.444775 3 6 0 -0.152554 -1.287819 1.648710 4 1 0 -0.794404 -1.812428 2.355449 5 6 0 0.510191 -2.086478 0.626343 6 1 0 0.314102 -3.156783 0.618231 7 6 0 1.304159 -1.499866 -0.291886 8 1 0 1.766291 -2.075850 -1.094839 9 6 0 1.592239 -0.053299 -0.275869 10 6 0 0.929953 0.758172 0.780259 11 6 0 1.152570 2.074065 0.935418 12 1 0 0.674110 2.672772 1.696991 13 1 0 1.819608 2.647155 0.307333 14 6 0 2.425678 0.478633 -1.185221 15 1 0 2.678597 1.528159 -1.226480 16 1 0 2.908520 -0.101993 -1.957815 17 16 0 -1.694601 0.174991 -0.566617 18 8 0 -1.921184 1.567412 -0.588573 19 8 0 -1.085806 -0.764843 -1.426854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090856 0.000000 3 C 1.349077 2.133130 0.000000 4 H 2.135655 2.496021 1.089342 0.000000 5 C 2.439351 3.443603 1.456818 2.183318 0.000000 6 H 3.395742 4.308888 2.184646 2.460488 1.088149 7 C 2.830027 3.920723 2.435752 3.392645 1.348200 8 H 3.919909 5.010300 3.439479 4.304769 2.130814 9 C 2.525852 3.497803 2.876169 3.964143 2.473587 10 C 1.474474 2.187491 2.472268 3.473127 2.879570 11 C 2.442679 2.637252 3.676194 4.572966 4.221172 12 H 2.704294 2.438262 4.046232 4.765199 4.880944 13 H 3.453309 3.717884 4.601384 5.560190 4.921750 14 C 3.779776 4.657222 4.218862 5.306056 3.678403 15 H 4.220256 4.923679 4.920555 6.004287 4.604404 16 H 4.661922 5.611755 4.876820 5.936453 4.045743 17 S 2.837215 3.281281 3.070081 3.646732 3.376166 18 O 3.355950 3.475432 4.035571 4.621711 4.553956 19 O 3.408388 4.169827 3.256311 3.935500 2.917112 6 7 8 9 10 6 H 0.000000 7 C 2.133986 0.000000 8 H 2.492364 1.090897 0.000000 9 C 3.473422 1.475060 2.188999 0.000000 10 C 3.966409 2.527501 3.499590 1.487453 0.000000 11 C 5.307109 3.781830 4.660514 2.487208 1.343580 12 H 5.939447 4.665136 5.615744 3.488066 2.138117 13 H 6.004074 4.221675 4.927038 2.772052 2.140888 14 C 4.574652 2.443422 2.639762 1.343314 2.485648 15 H 5.562596 3.454198 3.720015 2.141225 2.770855 16 H 4.764321 2.702470 2.438344 2.136330 3.485923 17 S 4.066874 3.445748 4.162099 3.307562 3.007068 18 O 5.363851 4.460836 5.208371 3.881833 3.264591 19 O 3.444342 2.745969 3.156490 3.000498 3.354730 11 12 13 14 15 11 C 0.000000 12 H 1.080447 0.000000 13 H 1.080677 1.801102 0.000000 14 C 2.943352 4.023603 2.701393 0.000000 15 H 2.701958 3.724888 2.083890 1.080359 0.000000 16 H 4.023604 5.103872 3.724841 1.080354 1.801419 17 S 3.737509 4.119906 4.384638 4.177508 4.625078 18 O 3.468027 3.630589 3.995250 4.520690 4.643969 19 O 4.318572 4.967184 4.805265 3.732981 4.412340 16 17 18 19 16 H 0.000000 17 S 4.816728 0.000000 18 O 5.290348 1.410907 0.000000 19 O 4.083617 1.412065 2.615337 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): 1.2342138 0.9586919 0.8439316 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 340.7844499008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000336 -0.000117 0.000218 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.805737683282E-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=1.93D-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=7.77D-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=7.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.36D-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 6 0.001051132 -0.000274445 0.000805940 2 1 0.000110493 -0.000027428 0.000082488 3 6 0.000557068 -0.000181540 0.000399926 4 1 0.000023483 -0.000009485 0.000010393 5 6 0.000874901 -0.000222865 0.000626832 6 1 0.000072455 -0.000017770 0.000054547 7 6 0.001601615 -0.000401583 0.001176697 8 1 0.000199032 -0.000033963 0.000177940 9 6 0.000928375 -0.000251765 0.000629292 10 6 0.000793293 -0.000217169 0.000578714 11 6 0.000105545 -0.000090156 -0.000020794 12 1 -0.000008107 -0.000002478 -0.000019184 13 1 -0.000027484 -0.000003903 -0.000026211 14 6 -0.000036685 -0.000050645 -0.000005301 15 1 -0.000074523 -0.000010276 -0.000047147 16 1 -0.000004918 0.000000162 -0.000004615 17 16 -0.002464245 0.000921849 -0.002476600 18 8 -0.000801545 0.000470714 0.000210909 19 8 -0.002899883 0.000402745 -0.002153826 ------------------------------------------------------------------- Cartesian Forces: Max 0.002899883 RMS 0.000808882 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 = 0.005085111 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.79654 # 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 6 0 0.024234 0.047601 1.701294 2 1 0 -0.475162 0.660189 2.453134 3 6 0 -0.147297 -1.289401 1.652564 4 1 0 -0.791616 -1.813759 2.357184 5 6 0 0.518372 -2.088579 0.632214 6 1 0 0.322481 -3.158975 0.624540 7 6 0 1.318356 -1.503350 -0.281369 8 1 0 1.788359 -2.080980 -1.078537 9 6 0 1.600172 -0.055670 -0.269990 10 6 0 0.936899 0.755980 0.785326 11 6 0 1.153769 2.073416 0.935485 12 1 0 0.673446 2.672733 1.695408 13 1 0 1.817562 2.647252 0.304651 14 6 0 2.425799 0.478129 -1.185386 15 1 0 2.671943 1.529046 -1.231700 16 1 0 2.908409 -0.102241 -1.958306 17 16 0 -1.703075 0.178072 -0.574949 18 8 0 -1.926646 1.570730 -0.587209 19 8 0 -1.105440 -0.762154 -1.441591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090837 0.000000 3 C 1.348841 2.132911 0.000000 4 H 2.135524 2.495950 1.089306 0.000000 5 C 2.439337 3.443630 1.457023 2.183373 0.000000 6 H 3.395656 4.308829 2.184682 2.460259 1.088201 7 C 2.830398 3.921111 2.435983 3.392683 1.347999 8 H 3.920517 5.011011 3.439807 4.304865 2.130632 9 C 2.525906 3.497837 2.876100 3.964034 2.473253 10 C 1.474366 2.187390 2.472078 3.473048 2.879258 11 C 2.442588 2.637021 3.676345 4.573388 4.221126 12 H 2.704224 2.437987 4.046475 4.765812 4.881036 13 H 3.453233 3.717658 4.601606 5.560694 4.921715 14 C 3.779655 4.656989 4.218880 5.306064 3.678306 15 H 4.219893 4.923128 4.920441 6.004222 4.604265 16 H 4.661930 5.611654 4.876994 5.936576 4.045814 17 S 2.860402 3.302953 3.087999 3.659994 3.395552 18 O 3.370920 3.489925 4.045122 4.627365 4.566798 19 O 3.436509 4.193948 3.281741 3.954119 2.949039 6 7 8 9 10 6 H 0.000000 7 C 2.133902 0.000000 8 H 2.492257 1.090888 0.000000 9 C 3.473209 1.474899 2.188845 0.000000 10 C 3.966137 2.527433 3.499616 1.487413 0.000000 11 C 5.307132 3.781676 4.660257 2.487057 1.343584 12 H 5.939592 4.665107 5.615655 3.487949 2.138129 13 H 6.004154 4.221388 4.926483 2.771869 2.140916 14 C 4.574746 2.443344 2.639466 1.343336 2.485504 15 H 5.562657 3.454092 3.719741 2.141240 2.770632 16 H 4.764635 2.702497 2.438014 2.136368 3.485816 17 S 4.083814 3.470219 4.188918 3.325519 3.025523 18 O 5.375595 4.480351 5.232366 3.896697 3.278347 19 O 3.471687 2.787521 3.200810 3.031849 3.381574 11 12 13 14 15 11 C 0.000000 12 H 1.080450 0.000000 13 H 1.080676 1.801070 0.000000 14 C 2.942975 4.023183 2.700973 0.000000 15 H 2.701460 3.724241 2.083441 1.080352 0.000000 16 H 4.023217 5.103447 3.724330 1.080346 1.801381 17 S 3.746371 4.126222 4.389240 4.184527 4.625715 18 O 3.472787 3.631147 3.996674 4.527181 4.643720 19 O 4.335318 4.980326 4.818439 3.751478 4.422927 16 17 18 19 16 H 0.000000 17 S 4.822659 0.000000 18 O 5.296839 1.410543 0.000000 19 O 4.100423 1.411476 2.616620 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): 1.2319433 0.9500745 0.8380149 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 340.2990199019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000366 -0.000128 0.000242 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849376401226E-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=2.16D-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 6 0.000913650 -0.000237322 0.000689392 2 1 0.000090911 -0.000022709 0.000067723 3 6 0.000571139 -0.000176780 0.000402603 4 1 0.000029744 -0.000010325 0.000015752 5 6 0.000867399 -0.000213576 0.000623966 6 1 0.000076667 -0.000017985 0.000057679 7 6 0.001422340 -0.000347140 0.001040970 8 1 0.000172672 -0.000028703 0.000154046 9 6 0.000825373 -0.000222191 0.000555451 10 6 0.000704123 -0.000191923 0.000506970 11 6 0.000141470 -0.000093313 0.000023755 12 1 -0.000002534 -0.000004025 -0.000012456 13 1 -0.000016956 -0.000004788 -0.000017335 14 6 0.000012379 -0.000068467 0.000024703 15 1 -0.000060044 -0.000012081 -0.000038051 16 1 0.000000488 -0.000002749 -0.000000359 17 16 -0.002323996 0.000831674 -0.002275632 18 8 -0.000736982 0.000421970 0.000172350 19 8 -0.002687841 0.000400431 -0.001991528 ------------------------------------------------------------------- Cartesian Forces: Max 0.002687841 RMS 0.000744824 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 = 0.004784083 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.10163 # 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 6 0 0.033042 0.045266 1.707870 2 1 0 -0.465239 0.657692 2.460552 3 6 0 -0.141446 -1.291059 1.656779 4 1 0 -0.787820 -1.815216 2.359611 5 6 0 0.527194 -2.090751 0.638535 6 1 0 0.332049 -3.161337 0.631696 7 6 0 1.332090 -1.506665 -0.271207 8 1 0 1.809198 -2.085750 -1.063065 9 6 0 1.607878 -0.057943 -0.264335 10 6 0 0.943635 0.753886 0.790178 11 6 0 1.155410 2.072641 0.935957 12 1 0 0.673381 2.672468 1.694398 13 1 0 1.816395 2.647123 0.302771 14 6 0 2.426355 0.477420 -1.185247 15 1 0 2.666197 1.529568 -1.236300 16 1 0 2.908868 -0.102800 -1.958331 17 16 0 -1.711810 0.181112 -0.583306 18 8 0 -1.932138 1.573998 -0.586002 19 8 0 -1.125262 -0.759269 -1.456468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090817 0.000000 3 C 1.348637 2.132727 0.000000 4 H 2.135410 2.495901 1.089272 0.000000 5 C 2.439309 3.443633 1.457191 2.183411 0.000000 6 H 3.395564 4.308755 2.184704 2.460049 1.088248 7 C 2.830682 3.921395 2.436169 3.392702 1.347830 8 H 3.920974 5.011528 3.440071 4.304927 2.130493 9 C 2.525936 3.497851 2.876002 3.963896 2.472926 10 C 1.474272 2.187310 2.471881 3.472944 2.878954 11 C 2.442500 2.636849 3.676397 4.573660 4.221012 12 H 2.704146 2.437779 4.046592 4.766227 4.881032 13 H 3.453159 3.717486 4.601712 5.561024 4.921608 14 C 3.779527 4.656787 4.218794 5.305951 3.678110 15 H 4.219572 4.922679 4.920233 6.004031 4.604025 16 H 4.661901 5.611548 4.877027 5.936539 4.045743 17 S 2.883132 3.323573 3.106656 3.674213 3.415757 18 O 3.385381 3.503270 4.055268 4.633884 4.580196 19 O 3.464387 4.217399 3.308021 3.973833 2.982028 6 7 8 9 10 6 H 0.000000 7 C 2.133836 0.000000 8 H 2.492202 1.090876 0.000000 9 C 3.472991 1.474755 2.188721 0.000000 10 C 3.965870 2.527356 3.499606 1.487375 0.000000 11 C 5.307073 3.781520 4.660015 2.486929 1.343583 12 H 5.939623 4.665046 5.615543 3.487846 2.138132 13 H 6.004139 4.221132 4.926017 2.771727 2.140939 14 C 4.574708 2.443251 2.639252 1.343352 2.485397 15 H 5.562576 3.453977 3.719541 2.141248 2.770472 16 H 4.764755 2.702490 2.437800 2.136400 3.485736 17 S 4.101897 3.494471 4.215013 3.343534 3.043997 18 O 5.388203 4.499419 5.255373 3.911320 3.291888 19 O 3.500588 2.828785 3.244283 3.063184 3.408429 11 12 13 14 15 11 C 0.000000 12 H 1.080453 0.000000 13 H 1.080673 1.801041 0.000000 14 C 2.942709 4.022874 2.700715 0.000000 15 H 2.701130 3.723779 2.083227 1.080346 0.000000 16 H 4.022941 5.103131 3.723997 1.080339 1.801344 17 S 3.755927 4.133271 4.394835 4.192200 4.627276 18 O 3.478212 3.632574 3.999127 4.534097 4.644303 19 O 4.352571 4.993986 4.832367 3.770535 4.434231 16 17 18 19 16 H 0.000000 17 S 4.829282 0.000000 18 O 5.303798 1.410207 0.000000 19 O 4.117890 1.410945 2.617804 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): 1.2297814 0.9413862 0.8320142 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 339.8136681728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000396 -0.000136 0.000266 Rot= 1.000000 0.000062 -0.000014 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889344684583E-02 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=1.45D-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=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-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=7.25D-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 6 0.000796459 -0.000205708 0.000591831 2 1 0.000074705 -0.000018782 0.000055437 3 6 0.000576937 -0.000171449 0.000402972 4 1 0.000034596 -0.000010996 0.000020229 5 6 0.000849101 -0.000203992 0.000614144 6 1 0.000078832 -0.000017685 0.000059386 7 6 0.001260857 -0.000299806 0.000918568 8 1 0.000149574 -0.000024360 0.000132502 9 6 0.000732409 -0.000196543 0.000489942 10 6 0.000625237 -0.000170481 0.000444390 11 6 0.000171192 -0.000094032 0.000059043 12 1 0.000002388 -0.000005041 -0.000006811 13 1 -0.000008206 -0.000005378 -0.000010204 14 6 0.000053416 -0.000079589 0.000048893 15 1 -0.000047454 -0.000012923 -0.000030169 16 1 0.000005020 -0.000004718 0.000003050 17 16 -0.002193258 0.000749749 -0.002095366 18 8 -0.000678818 0.000377257 0.000136909 19 8 -0.002482988 0.000394475 -0.001834744 ------------------------------------------------------------------- Cartesian Forces: Max 0.002482988 RMS 0.000686173 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 = 0.004477348 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.40672 # 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 6 0 0.041435 0.043029 1.714049 2 1 0 -0.456297 0.655379 2.467128 3 6 0 -0.135030 -1.292795 1.661356 4 1 0 -0.783055 -1.816804 2.362727 5 6 0 0.536578 -2.092987 0.645263 6 1 0 0.342664 -3.163847 0.639615 7 6 0 1.345343 -1.509817 -0.261418 8 1 0 1.828810 -2.090174 -1.048456 9 6 0 1.615354 -0.060124 -0.258906 10 6 0 0.950172 0.751880 0.794831 11 6 0 1.157490 2.071753 0.936808 12 1 0 0.673933 2.672004 1.693943 13 1 0 1.816070 2.646787 0.301630 14 6 0 2.427336 0.476541 -1.184813 15 1 0 2.661346 1.529772 -1.240278 16 1 0 2.909882 -0.103612 -1.957917 17 16 0 -1.720811 0.184104 -0.591700 18 8 0 -1.937667 1.577209 -0.584970 19 8 0 -1.145187 -0.756199 -1.471418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090797 0.000000 3 C 1.348459 2.132572 0.000000 4 H 2.135309 2.495869 1.089240 0.000000 5 C 2.439270 3.443619 1.457330 2.183436 0.000000 6 H 3.395468 4.308670 2.184715 2.459854 1.088291 7 C 2.830897 3.921600 2.436321 3.392706 1.347686 8 H 3.921313 5.011897 3.440285 4.304967 2.130388 9 C 2.525948 3.497849 2.875887 3.963742 2.472612 10 C 1.474189 2.187246 2.471684 3.472824 2.878662 11 C 2.442417 2.636722 3.676378 4.573820 4.220851 12 H 2.704065 2.437624 4.046618 4.766496 4.880956 13 H 3.453088 3.717357 4.601734 5.561224 4.921447 14 C 3.779399 4.656608 4.218642 5.305759 3.677854 15 H 4.219288 4.922309 4.919968 6.003758 4.603725 16 H 4.661848 5.611440 4.876964 5.936394 4.045581 17 S 2.905493 3.343280 3.126050 3.689398 3.436717 18 O 3.399418 3.515612 4.066005 4.641268 4.594094 19 O 3.491996 4.240197 3.335060 3.994583 3.015903 6 7 8 9 10 6 H 0.000000 7 C 2.133786 0.000000 8 H 2.492186 1.090863 0.000000 9 C 3.472777 1.474626 2.188620 0.000000 10 C 3.965612 2.527270 3.499569 1.487339 0.000000 11 C 5.306955 3.781359 4.659783 2.486819 1.343578 12 H 5.939571 4.664961 5.615410 3.487752 2.138127 13 H 6.004051 4.220896 4.925616 2.771616 2.140958 14 C 4.574584 2.443150 2.639100 1.343364 2.485320 15 H 5.562405 3.453858 3.719398 2.141252 2.770362 16 H 4.764748 2.702463 2.437676 2.136430 3.485678 17 S 4.121025 3.518488 4.240374 3.361605 3.062512 18 O 5.401586 4.518027 5.277391 3.925701 3.305242 19 O 3.530854 2.869630 3.286798 3.094396 3.435216 11 12 13 14 15 11 C 0.000000 12 H 1.080455 0.000000 13 H 1.080668 1.801014 0.000000 14 C 2.942530 4.022651 2.700579 0.000000 15 H 2.700932 3.723461 2.083194 1.080339 0.000000 16 H 4.022750 5.102901 3.723798 1.080332 1.801310 17 S 3.766187 4.141087 4.401405 4.200526 4.629770 18 O 3.484304 3.634897 4.002574 4.541424 4.645707 19 O 4.370261 5.008122 4.846963 3.790080 4.446210 16 17 18 19 16 H 0.000000 17 S 4.836594 0.000000 18 O 5.311202 1.409898 0.000000 19 O 4.135956 1.410467 2.618894 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): 1.2277179 0.9326462 0.8259402 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 339.3290098935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000425 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.925982364225E-02 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=1.45D-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=7.13D-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 6 0.000698321 -0.000179326 0.000511742 2 1 0.000061698 -0.000015649 0.000045469 3 6 0.000575166 -0.000165053 0.000400560 4 1 0.000038138 -0.000011425 0.000023788 5 6 0.000821205 -0.000193638 0.000597438 6 1 0.000079115 -0.000016912 0.000059704 7 6 0.001115992 -0.000259035 0.000809173 8 1 0.000129409 -0.000020783 0.000113368 9 6 0.000649592 -0.000174325 0.000432449 10 6 0.000556593 -0.000152168 0.000390817 11 6 0.000194216 -0.000092850 0.000085893 12 1 0.000006553 -0.000005648 -0.000002195 13 1 -0.000001250 -0.000005733 -0.000004654 14 6 0.000086208 -0.000085531 0.000067581 15 1 -0.000036704 -0.000013068 -0.000023448 16 1 0.000008590 -0.000005947 0.000005644 17 16 -0.002071109 0.000675729 -0.001933497 18 8 -0.000626529 0.000336290 0.000104420 19 8 -0.002285203 0.000385074 -0.001684252 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285203 RMS 0.000632363 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 = 0.004188409 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.71181 # 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 6 0 0.049487 0.040879 1.719906 2 1 0 -0.448181 0.653230 2.472998 3 6 0 -0.128089 -1.294605 1.666289 4 1 0 -0.777375 -1.818519 2.366516 5 6 0 0.546434 -2.095274 0.652341 6 1 0 0.354160 -3.166477 0.648190 7 6 0 1.358109 -1.512813 -0.252011 8 1 0 1.847218 -2.094269 -1.034721 9 6 0 1.622602 -0.062219 -0.253693 10 6 0 0.956535 0.749951 0.799308 11 6 0 1.159991 2.070766 0.938009 12 1 0 0.675099 2.671368 1.694013 13 1 0 1.816519 2.646269 0.301142 14 6 0 2.428720 0.475524 -1.184100 15 1 0 2.657359 1.529705 -1.243650 16 1 0 2.911413 -0.104625 -1.957107 17 16 0 -1.730082 0.187046 -0.600144 18 8 0 -1.943240 1.580355 -0.584127 19 8 0 -1.165128 -0.752961 -1.486378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090777 0.000000 3 C 1.348305 2.132440 0.000000 4 H 2.135221 2.495847 1.089209 0.000000 5 C 2.439222 3.443592 1.457444 2.183451 0.000000 6 H 3.395370 4.308577 2.184718 2.459676 1.088330 7 C 2.831061 3.921747 2.436446 3.392702 1.347564 8 H 3.921564 5.012156 3.440459 4.304990 2.130309 9 C 2.525948 3.497835 2.875765 3.963581 2.472317 10 C 1.474116 2.187194 2.471492 3.472697 2.878383 11 C 2.442340 2.636630 3.676311 4.573900 4.220658 12 H 2.703985 2.437510 4.046582 4.766658 4.880831 13 H 3.453020 3.717261 4.601697 5.561330 4.921249 14 C 3.779275 4.656448 4.218453 5.305521 3.677570 15 H 4.219036 4.921998 4.919674 6.003441 4.603397 16 H 4.661782 5.611332 4.876845 5.936186 4.045371 17 S 2.927603 3.362261 3.146171 3.705538 3.458356 18 O 3.413138 3.527149 4.077320 4.649503 4.608424 19 O 3.519336 4.262399 3.362758 4.016287 3.050470 6 7 8 9 10 6 H 0.000000 7 C 2.133747 0.000000 8 H 2.492196 1.090850 0.000000 9 C 3.472572 1.474512 2.188535 0.000000 10 C 3.965363 2.527180 3.499510 1.487305 0.000000 11 C 5.306795 3.781195 4.659556 2.486722 1.343571 12 H 5.939460 4.664856 5.615261 3.487666 2.138117 13 H 6.003911 4.220673 4.925259 2.771525 2.140972 14 C 4.574413 2.443048 2.638995 1.343373 2.485267 15 H 5.562186 3.453740 3.719297 2.141252 2.770289 16 H 4.764667 2.702425 2.437620 2.136457 3.485638 17 S 4.141077 3.542265 4.265013 3.379742 3.081110 18 O 5.415632 4.536176 5.298440 3.939856 3.318457 19 O 3.562258 2.909942 3.328263 3.125393 3.461872 11 12 13 14 15 11 C 0.000000 12 H 1.080456 0.000000 13 H 1.080663 1.800988 0.000000 14 C 2.942417 4.022494 2.700531 0.000000 15 H 2.700832 3.723253 2.083293 1.080333 0.000000 16 H 4.022623 5.102736 3.723694 1.080326 1.801277 17 S 3.777147 4.149688 4.408909 4.209497 4.633193 18 O 3.491052 3.638121 4.006952 4.549138 4.647907 19 O 4.388310 5.022683 4.862120 3.810025 4.458798 16 17 18 19 16 H 0.000000 17 S 4.844574 0.000000 18 O 5.319011 1.409611 0.000000 19 O 4.154529 1.410034 2.619900 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): 1.2257427 0.9238720 0.8198037 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 338.8455772162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000452 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959588151022E-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=7.93D-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=7.02D-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 6 0.000617592 -0.000157651 0.000447311 2 1 0.000051604 -0.000013245 0.000037645 3 6 0.000566804 -0.000157447 0.000395256 4 1 0.000040512 -0.000011580 0.000026455 5 6 0.000785242 -0.000182343 0.000574489 6 1 0.000077760 -0.000015769 0.000058762 7 6 0.000986523 -0.000224145 0.000712140 8 1 0.000111844 -0.000017841 0.000096602 9 6 0.000576627 -0.000155053 0.000382494 10 6 0.000497756 -0.000136423 0.000345745 11 6 0.000210543 -0.000090232 0.000105307 12 1 0.000009920 -0.000005943 0.000001474 13 1 0.000004000 -0.000005898 -0.000000496 14 6 0.000111032 -0.000087631 0.000081302 15 1 -0.000027695 -0.000012733 -0.000017810 16 1 0.000011194 -0.000006620 0.000007492 17 16 -0.001956759 0.000609095 -0.001787735 18 8 -0.000579522 0.000298816 0.000074687 19 8 -0.002094979 0.000372643 -0.001541121 ------------------------------------------------------------------- Cartesian Forces: Max 0.002094979 RMS 0.000582912 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 = 0.003930030 at pt 71 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.01691 # 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 6 0 0.057286 0.038802 1.725523 2 1 0 -0.440702 0.651218 2.478322 3 6 0 -0.120665 -1.296481 1.671566 4 1 0 -0.770846 -1.820351 2.370950 5 6 0 0.556661 -2.097597 0.659706 6 1 0 0.366353 -3.169192 0.657296 7 6 0 1.370389 -1.515662 -0.242983 8 1 0 1.864463 -2.098060 -1.021847 9 6 0 1.629640 -0.064236 -0.248676 10 6 0 0.962760 0.748089 0.803646 11 6 0 1.162887 2.069697 0.939526 12 1 0 0.676856 2.670588 1.694569 13 1 0 1.817651 2.645597 0.301215 14 6 0 2.430476 0.474397 -1.183131 15 1 0 2.654186 1.529411 -1.246443 16 1 0 2.913401 -0.105793 -1.955951 17 16 0 -1.739632 0.189933 -0.608654 18 8 0 -1.948868 1.583431 -0.583490 19 8 0 -1.185003 -0.749569 -1.501294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090757 0.000000 3 C 1.348169 2.132325 0.000000 4 H 2.135142 2.495832 1.089179 0.000000 5 C 2.439169 3.443557 1.457539 2.183460 0.000000 6 H 3.395270 4.308480 2.184714 2.459512 1.088365 7 C 2.831186 3.921851 2.436551 3.392693 1.347460 8 H 3.921749 5.012335 3.440602 4.305003 2.130250 9 C 2.525940 3.497815 2.875644 3.963422 2.472043 10 C 1.474052 2.187151 2.471308 3.472566 2.878118 11 C 2.442269 2.636565 3.676214 4.573923 4.220444 12 H 2.703908 2.437429 4.046506 4.766746 4.880674 13 H 3.452958 3.717190 4.601621 5.561368 4.921026 14 C 3.779158 4.656303 4.218249 5.305263 3.677279 15 H 4.218813 4.921730 4.919374 6.003106 4.603064 16 H 4.661711 5.611226 4.876698 5.935946 4.045142 17 S 2.949600 3.380744 3.167000 3.722610 3.480588 18 O 3.426671 3.538118 4.089194 4.658561 4.623114 19 O 3.546429 4.284102 3.391013 4.038858 3.085530 6 7 8 9 10 6 H 0.000000 7 C 2.133718 0.000000 8 H 2.492224 1.090838 0.000000 9 C 3.472381 1.474409 2.188465 0.000000 10 C 3.965124 2.527086 3.499437 1.487274 0.000000 11 C 5.306607 3.781029 4.659334 2.486635 1.343563 12 H 5.939307 4.664738 5.615099 3.487587 2.138103 13 H 6.003734 4.220458 4.924933 2.771448 2.140984 14 C 4.574223 2.442949 2.638924 1.343380 2.485232 15 H 5.561948 3.453626 3.719227 2.141248 2.770244 16 H 4.764550 2.702384 2.437612 2.136483 3.485612 17 S 4.161913 3.565810 4.288956 3.397967 3.099848 18 O 5.430214 4.553876 5.318555 3.953811 3.331594 19 O 3.594550 2.949622 3.368611 3.156096 3.488354 11 12 13 14 15 11 C 0.000000 12 H 1.080457 0.000000 13 H 1.080656 1.800965 0.000000 14 C 2.942351 4.022386 2.700545 0.000000 15 H 2.700804 3.723127 2.083485 1.080328 0.000000 16 H 4.022542 5.102619 3.723656 1.080319 1.801245 17 S 3.788799 4.159075 4.417285 4.219092 4.637522 18 O 3.498436 3.642237 4.012176 4.557211 4.650863 19 O 4.406637 5.037612 4.877716 3.830275 4.471920 16 17 18 19 16 H 0.000000 17 S 4.853182 0.000000 18 O 5.327174 1.409344 0.000000 19 O 4.173496 1.409640 2.620829 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): 1.2238457 0.9150785 0.8136152 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 338.3637788174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000476 -0.000153 0.000326 Rot= 1.000000 0.000055 -0.000010 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990426036293E-02 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=2.04D-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=7.23D-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=4.93D-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=6.90D-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 6 0.000552337 -0.000139976 0.000396573 2 1 0.000044052 -0.000011445 0.000031745 3 6 0.000553026 -0.000148764 0.000387312 4 1 0.000041882 -0.000011474 0.000028309 5 6 0.000743004 -0.000170194 0.000546329 6 1 0.000075030 -0.000014387 0.000056744 7 6 0.000871129 -0.000194404 0.000626563 8 1 0.000096574 -0.000015412 0.000082074 9 6 0.000512887 -0.000138285 0.000339431 10 6 0.000447938 -0.000122773 0.000308410 11 6 0.000220599 -0.000086547 0.000118366 12 1 0.000012516 -0.000006009 0.000004307 13 1 0.000007707 -0.000005907 0.000002459 14 6 0.000128554 -0.000086995 0.000090749 15 1 -0.000020270 -0.000012100 -0.000013139 16 1 0.000012894 -0.000006888 0.000008684 17 16 -0.001849461 0.000549213 -0.001656020 18 8 -0.000537197 0.000264614 0.000047556 19 8 -0.001913200 0.000357734 -0.001406452 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913200 RMS 0.000537435 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 = 0.003707403 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.32202 # 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 6 0 0.064933 0.036783 1.730993 2 1 0 -0.433653 0.649311 2.483275 3 6 0 -0.112801 -1.298414 1.677174 4 1 0 -0.763538 -1.822286 2.375994 5 6 0 0.567160 -2.099937 0.667292 6 1 0 0.379052 -3.171956 0.666800 7 6 0 1.382190 -1.518372 -0.234326 8 1 0 1.880593 -2.101571 -1.009811 9 6 0 1.636485 -0.066184 -0.243833 10 6 0 0.968891 0.746282 0.807885 11 6 0 1.166142 2.068561 0.941323 12 1 0 0.679171 2.669688 1.695572 13 1 0 1.819355 2.644802 0.301745 14 6 0 2.432564 0.473185 -1.181928 15 1 0 2.651771 1.528926 -1.248691 16 1 0 2.915775 -0.107075 -1.954508 17 16 0 -1.749467 0.192763 -0.617247 18 8 0 -1.954561 1.586433 -0.583076 19 8 0 -1.204733 -0.746040 -1.516125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090737 0.000000 3 C 1.348049 2.132224 0.000000 4 H 2.135070 2.495821 1.089151 0.000000 5 C 2.439112 3.443514 1.457617 2.183463 0.000000 6 H 3.395170 4.308381 2.184704 2.459363 1.088397 7 C 2.831281 3.921925 2.436640 3.392681 1.347370 8 H 3.921885 5.012458 3.440722 4.305009 2.130207 9 C 2.525929 3.497789 2.875528 3.963269 2.471793 10 C 1.473994 2.187113 2.471134 3.472436 2.877867 11 C 2.442205 2.636519 3.676098 4.573908 4.220220 12 H 2.703837 2.437371 4.046405 4.766782 4.880495 13 H 3.452899 3.717137 4.601520 5.561360 4.920790 14 C 3.779052 4.656172 4.218046 5.305004 3.676997 15 H 4.218618 4.921497 4.919085 6.002774 4.602743 16 H 4.661643 5.611124 4.876543 5.935700 4.044914 17 S 2.971634 3.398977 3.188518 3.740584 3.503323 18 O 3.440158 3.548785 4.101604 4.668404 4.638084 19 O 3.573323 4.305435 3.419735 4.062209 3.120889 6 7 8 9 10 6 H 0.000000 7 C 2.133694 0.000000 8 H 2.492262 1.090826 0.000000 9 C 3.472205 1.474316 2.188404 0.000000 10 C 3.964896 2.526991 3.499355 1.487244 0.000000 11 C 5.306401 3.780862 4.659116 2.486555 1.343553 12 H 5.939128 4.664611 5.614928 3.487512 2.138087 13 H 6.003533 4.220250 4.924631 2.771379 2.140992 14 C 4.574031 2.442854 2.638876 1.343385 2.485212 15 H 5.561712 3.453519 3.719178 2.141242 2.770221 16 H 4.764421 2.702345 2.437636 2.136507 3.485598 17 S 4.183384 3.589134 4.312239 3.416308 3.118790 18 O 5.445200 4.571143 5.337779 3.967599 3.344727 19 O 3.627479 2.988591 3.407793 3.186448 3.514639 11 12 13 14 15 11 C 0.000000 12 H 1.080456 0.000000 13 H 1.080648 1.800942 0.000000 14 C 2.942320 4.022315 2.700598 0.000000 15 H 2.700826 3.723060 2.083734 1.080322 0.000000 16 H 4.022492 5.102538 3.723660 1.080312 1.801215 17 S 3.801123 4.169242 4.426458 4.229288 4.642730 18 O 3.506427 3.647222 4.018146 4.565612 4.654530 19 O 4.425164 5.052850 4.893626 3.850731 4.485489 16 17 18 19 16 H 0.000000 17 S 4.862371 0.000000 18 O 5.335632 1.409095 0.000000 19 O 4.192737 1.409278 2.621689 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): 1.2220163 0.9062783 0.8073847 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 337.8838915618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000498 -0.000156 0.000343 Rot= 1.000000 0.000052 -0.000010 -0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101873250716E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=7.25D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-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=6.78D-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=2.49D-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 6 0.000500455 -0.000125542 0.000357477 2 1 0.000038635 -0.000010108 0.000027531 3 6 0.000535111 -0.000139325 0.000377184 4 1 0.000042430 -0.000011146 0.000029462 5 6 0.000696295 -0.000157430 0.000514275 6 1 0.000071225 -0.000012899 0.000053879 7 6 0.000768456 -0.000169092 0.000551365 8 1 0.000083288 -0.000013401 0.000069570 9 6 0.000457486 -0.000123604 0.000302522 10 6 0.000406119 -0.000110838 0.000277904 11 6 0.000225122 -0.000082088 0.000126177 12 1 0.000014419 -0.000005913 0.000006427 13 1 0.000010080 -0.000005791 0.000004408 14 6 0.000139705 -0.000084497 0.000096663 15 1 -0.000014235 -0.000011289 -0.000009306 16 1 0.000013803 -0.000006880 0.000009330 17 16 -0.001748490 0.000495471 -0.001536618 18 8 -0.000498990 0.000233396 0.000022919 19 8 -0.001740914 0.000340975 -0.001281169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748490 RMS 0.000495628 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 = 0.003519826 at pt 71 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.62713 # 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 6 0 0.072531 0.034806 1.736411 2 1 0 -0.426820 0.647476 2.488041 3 6 0 -0.104537 -1.300391 1.683096 4 1 0 -0.755517 -1.824306 2.381615 5 6 0 0.577830 -2.102277 0.675032 6 1 0 0.392069 -3.174732 0.676566 7 6 0 1.393519 -1.520953 -0.226031 8 1 0 1.895653 -2.104825 -0.998580 9 6 0 1.643162 -0.068070 -0.239136 10 6 0 0.974973 0.744520 0.812070 11 6 0 1.169716 2.067375 0.943365 12 1 0 0.682004 2.668693 1.696980 13 1 0 1.821517 2.643917 0.302630 14 6 0 2.434945 0.471909 -1.180517 15 1 0 2.650053 1.528283 -1.250429 16 1 0 2.918456 -0.108438 -1.952833 17 16 0 -1.759591 0.195533 -0.625938 18 8 0 -1.960330 1.589355 -0.582901 19 8 0 -1.224252 -0.742388 -1.530839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090717 0.000000 3 C 1.347942 2.132132 0.000000 4 H 2.135005 2.495811 1.089123 0.000000 5 C 2.439052 3.443467 1.457683 2.183463 0.000000 6 H 3.395071 4.308282 2.184691 2.459227 1.088425 7 C 2.831356 3.921977 2.436716 3.392668 1.347294 8 H 3.921986 5.012541 3.440823 4.305011 2.130174 9 C 2.525916 3.497760 2.875421 3.963125 2.471565 10 C 1.473942 2.187080 2.470970 3.472310 2.877631 11 C 2.442146 2.636488 3.675973 4.573868 4.219992 12 H 2.703771 2.437332 4.046291 4.766784 4.880306 13 H 3.452845 3.717097 4.601406 5.561321 4.920548 14 C 3.778959 4.656054 4.217854 5.304755 3.676733 15 H 4.218449 4.921293 4.918815 6.002458 4.602442 16 H 4.661581 5.611029 4.876395 5.935463 4.044700 17 S 2.993860 3.417221 3.210706 3.759427 3.526470 18 O 3.453746 3.559421 4.114529 4.678997 4.653257 19 O 3.600083 4.326548 3.448842 4.086264 3.156369 6 7 8 9 10 6 H 0.000000 7 C 2.133675 0.000000 8 H 2.492305 1.090815 0.000000 9 C 3.472045 1.474233 2.188351 0.000000 10 C 3.964679 2.526896 3.499268 1.487217 0.000000 11 C 5.306186 3.780698 4.658904 2.486480 1.343543 12 H 5.938933 4.664479 5.614754 3.487441 2.138069 13 H 6.003318 4.220048 4.924347 2.771316 2.140998 14 C 4.573848 2.442766 2.638843 1.343389 2.485204 15 H 5.561488 3.453420 3.719142 2.141234 2.770213 16 H 4.764298 2.702310 2.437680 2.136531 3.485593 17 S 4.205335 3.612250 4.334895 3.434796 3.138009 18 O 5.460455 4.587992 5.356152 3.981254 3.357931 19 O 3.660795 3.026782 3.445771 3.216405 3.540722 11 12 13 14 15 11 C 0.000000 12 H 1.080455 0.000000 13 H 1.080641 1.800920 0.000000 14 C 2.942311 4.022270 2.700674 0.000000 15 H 2.700880 3.723033 2.084012 1.080318 0.000000 16 H 4.022465 5.102481 3.723688 1.080305 1.801185 17 S 3.814099 4.180175 4.436345 4.240055 4.648782 18 O 3.514994 3.653049 4.024753 4.574306 4.658858 19 O 4.443821 5.068344 4.909723 3.871300 4.499424 16 17 18 19 16 H 0.000000 17 S 4.872081 0.000000 18 O 5.344321 1.408861 0.000000 19 O 4.212125 1.408946 2.622484 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): 1.2202437 0.8974816 0.8011215 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 337.4060845653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000516 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104472322632E-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=6.52D-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=2.47D-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 6 0.000459778 -0.000113616 0.000328000 2 1 0.000034943 -0.000009100 0.000024743 3 6 0.000514356 -0.000129512 0.000365513 4 1 0.000042341 -0.000010649 0.000030052 5 6 0.000646867 -0.000144379 0.000479711 6 1 0.000066638 -0.000011424 0.000050400 7 6 0.000677113 -0.000147492 0.000485361 8 1 0.000071710 -0.000011730 0.000058853 9 6 0.000409394 -0.000110672 0.000271003 10 6 0.000371154 -0.000100310 0.000253211 11 6 0.000225038 -0.000077099 0.000129814 12 1 0.000015718 -0.000005699 0.000007954 13 1 0.000011356 -0.000005571 0.000005546 14 6 0.000145583 -0.000080807 0.000099801 15 1 -0.000009386 -0.000010388 -0.000006181 16 1 0.000014061 -0.000006691 0.000009541 17 16 -0.001653153 0.000447203 -0.001428106 18 8 -0.000464395 0.000204970 0.000000728 19 8 -0.001579116 0.000322965 -0.001165944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653153 RMS 0.000457251 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 = 0.003362703 at pt 71 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.93224 # 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 6 0 0.080182 0.032858 1.741873 2 1 0 -0.419989 0.645681 2.492801 3 6 0 -0.095907 -1.302401 1.689324 4 1 0 -0.746842 -1.826394 2.387784 5 6 0 0.588577 -2.104598 0.682864 6 1 0 0.405221 -3.177488 0.686466 7 6 0 1.404378 -1.523411 -0.218086 8 1 0 1.909681 -2.107843 -0.988128 9 6 0 1.649690 -0.069900 -0.234558 10 6 0 0.981054 0.742796 0.816246 11 6 0 1.173569 2.066155 0.945619 12 1 0 0.685311 2.667626 1.698755 13 1 0 1.824017 2.642971 0.303771 14 6 0 2.437577 0.470584 -1.178918 15 1 0 2.648976 1.527509 -1.251691 16 1 0 2.921363 -0.109856 -1.950982 17 16 0 -1.770007 0.198239 -0.634742 18 8 0 -1.966185 1.592191 -0.582980 19 8 0 -1.243498 -0.738629 -1.545419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090695 0.000000 3 C 1.347845 2.132048 0.000000 4 H 2.134944 2.495800 1.089097 0.000000 5 C 2.438992 3.443416 1.457738 2.183460 0.000000 6 H 3.394975 4.308183 2.184675 2.459104 1.088451 7 C 2.831414 3.922013 2.436784 3.392655 1.347227 8 H 3.922061 5.012596 3.440911 4.305010 2.130150 9 C 2.525904 3.497730 2.875324 3.962993 2.471360 10 C 1.473895 2.187050 2.470818 3.472188 2.877408 11 C 2.442092 2.636465 3.675846 4.573813 4.219768 12 H 2.703709 2.437306 4.046172 4.766764 4.880114 13 H 3.452794 3.717066 4.601286 5.561264 4.920309 14 C 3.778880 4.655949 4.217681 5.304526 3.676492 15 H 4.218306 4.921116 4.918571 6.002168 4.602167 16 H 4.661529 5.610942 4.876260 5.935244 4.044506 17 S 3.016430 3.435736 3.233545 3.779109 3.549938 18 O 3.467575 3.570299 4.127950 4.690305 4.668557 19 O 3.626791 4.347609 3.478271 4.110960 3.191805 6 7 8 9 10 6 H 0.000000 7 C 2.133659 0.000000 8 H 2.492349 1.090805 0.000000 9 C 3.471900 1.474158 2.188304 0.000000 10 C 3.964473 2.526804 3.499179 1.487191 0.000000 11 C 5.305970 3.780538 4.658701 2.486411 1.343533 12 H 5.938732 4.664346 5.614581 3.487373 2.138050 13 H 6.003098 4.219855 4.924081 2.771256 2.141001 14 C 4.573680 2.442685 2.638818 1.343393 2.485204 15 H 5.561284 3.453327 3.719113 2.141225 2.770217 16 H 4.764186 2.702278 2.437733 2.136553 3.485594 17 S 4.227616 3.635162 4.356948 3.453458 3.157569 18 O 5.475846 4.604435 5.373707 3.994808 3.371279 19 O 3.694269 3.064139 3.482508 3.245935 3.566611 11 12 13 14 15 11 C 0.000000 12 H 1.080452 0.000000 13 H 1.080633 1.800899 0.000000 14 C 2.942315 4.022242 2.700758 0.000000 15 H 2.700950 3.723033 2.084292 1.080313 0.000000 16 H 4.022450 5.102441 3.723726 1.080297 1.801157 17 S 3.827700 4.191857 4.446856 4.251360 4.655641 18 O 3.524104 3.659686 4.031885 4.583259 4.663804 19 O 4.462544 5.084048 4.925888 3.891893 4.513647 16 17 18 19 16 H 0.000000 17 S 4.882250 0.000000 18 O 5.353178 1.408640 0.000000 19 O 4.231537 1.408640 2.623220 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): 1.2185174 0.8886980 0.7948349 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 336.9304610101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000531 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106859827259E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-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 6 0.000428226 -0.000103567 0.000306238 2 1 0.000032587 -0.000008307 0.000023105 3 6 0.000491951 -0.000119694 0.000352965 4 1 0.000041801 -0.000010041 0.000030222 5 6 0.000596326 -0.000131369 0.000443978 6 1 0.000061550 -0.000010051 0.000046537 7 6 0.000595735 -0.000128968 0.000427374 8 1 0.000061579 -0.000010333 0.000049670 9 6 0.000367551 -0.000099207 0.000244092 10 6 0.000341875 -0.000090950 0.000233336 11 6 0.000221319 -0.000071762 0.000130265 12 1 0.000016522 -0.000005404 0.000009002 13 1 0.000011767 -0.000005282 0.000006062 14 6 0.000147306 -0.000076412 0.000100863 15 1 -0.000005514 -0.000009452 -0.000003639 16 1 0.000013811 -0.000006392 0.000009426 17 16 -0.001562783 0.000403801 -0.001329339 18 8 -0.000432980 0.000179125 -0.000019046 19 8 -0.001428629 0.000304264 -0.001061110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562783 RMS 0.000422102 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 = 0.003231673 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.23735 # 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 6 0 0.087984 0.030927 1.747467 2 1 0 -0.412960 0.643899 2.497728 3 6 0 -0.086939 -1.304432 1.695850 4 1 0 -0.737559 -1.828533 2.394482 5 6 0 0.599313 -2.106884 0.690730 6 1 0 0.418342 -3.180193 0.696380 7 6 0 1.414765 -1.525752 -0.210485 8 1 0 1.922696 -2.110642 -0.978432 9 6 0 1.656087 -0.071680 -0.230073 10 6 0 0.987173 0.741101 0.820455 11 6 0 1.177661 2.064916 0.948053 12 1 0 0.689052 2.666506 1.700860 13 1 0 1.826743 2.641996 0.305075 14 6 0 2.440422 0.469224 -1.177150 15 1 0 2.648488 1.526625 -1.252503 16 1 0 2.924420 -0.111306 -1.949002 17 16 0 -1.780711 0.200877 -0.643670 18 8 0 -1.972131 1.594935 -0.583324 19 8 0 -1.262423 -0.734775 -1.559858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090674 0.000000 3 C 1.347757 2.131969 0.000000 4 H 2.134887 2.495785 1.089071 0.000000 5 C 2.438932 3.443362 1.457785 2.183455 0.000000 6 H 3.394880 4.308084 2.184657 2.458992 1.088473 7 C 2.831461 3.922037 2.436844 3.392643 1.347169 8 H 3.922119 5.012631 3.440987 4.305008 2.130131 9 C 2.525894 3.497700 2.875239 3.962874 2.471175 10 C 1.473852 2.187022 2.470676 3.472072 2.877201 11 C 2.442042 2.636448 3.675721 4.573748 4.219552 12 H 2.703651 2.437287 4.046052 4.766729 4.879925 13 H 3.452746 3.717040 4.601166 5.561196 4.920079 14 C 3.778817 4.655859 4.217528 5.304320 3.676274 15 H 4.218188 4.920965 4.918357 6.001908 4.601919 16 H 4.661489 5.610868 4.876144 5.935049 4.044334 17 S 3.039480 3.454763 3.257019 3.799610 3.573638 18 O 3.481779 3.581671 4.141849 4.702300 4.683908 19 O 3.653533 4.368790 3.507978 4.136254 3.227056 6 7 8 9 10 6 H 0.000000 7 C 2.133645 0.000000 8 H 2.492392 1.090795 0.000000 9 C 3.471769 1.474091 2.188261 0.000000 10 C 3.964279 2.526716 3.499091 1.487168 0.000000 11 C 5.305759 3.780387 4.658510 2.486346 1.343523 12 H 5.938531 4.664217 5.614413 3.487309 2.138030 13 H 6.002882 4.219674 4.923836 2.771199 2.141003 14 C 4.573529 2.442610 2.638795 1.343396 2.485211 15 H 5.561100 3.453242 3.719086 2.141215 2.770229 16 H 4.764088 2.702250 2.437786 2.136575 3.485601 17 S 4.250082 3.657863 4.378403 3.472308 3.177528 18 O 5.491252 4.620472 5.390463 4.008286 3.384835 19 O 3.727687 3.100611 3.517962 3.275015 3.592323 11 12 13 14 15 11 C 0.000000 12 H 1.080448 0.000000 13 H 1.080625 1.800878 0.000000 14 C 2.942327 4.022224 2.700838 0.000000 15 H 2.701025 3.723046 2.084553 1.080308 0.000000 16 H 4.022442 5.102411 3.723765 1.080289 1.801130 17 S 3.841899 4.204268 4.457903 4.263165 4.663270 18 O 3.533722 3.667105 4.039435 4.592437 4.669324 19 O 4.481283 5.099926 4.942014 3.912435 4.528092 16 17 18 19 16 H 0.000000 17 S 4.892811 0.000000 18 O 5.362140 1.408432 0.000000 19 O 4.250859 1.408356 2.623900 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): 1.2168262 0.8799366 0.7885341 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 336.4571055336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000543 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109054553492E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=1.35D-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=1.99D-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 6 0.000403874 -0.000094891 0.000290466 2 1 0.000031228 -0.000007649 0.000022351 3 6 0.000468947 -0.000110169 0.000340149 4 1 0.000040967 -0.000009369 0.000030092 5 6 0.000546041 -0.000118686 0.000408251 6 1 0.000056212 -0.000008831 0.000042502 7 6 0.000523036 -0.000112996 0.000376309 8 1 0.000052668 -0.000009152 0.000041782 9 6 0.000330929 -0.000088961 0.000221049 10 6 0.000317179 -0.000082555 0.000217333 11 6 0.000214897 -0.000066259 0.000128402 12 1 0.000016954 -0.000005060 0.000009689 13 1 0.000011515 -0.000004946 0.000006116 14 6 0.000145926 -0.000071663 0.000100456 15 1 -0.000002419 -0.000008516 -0.000001558 16 1 0.000013193 -0.000006031 0.000009084 17 16 -0.001476749 0.000364711 -0.001239415 18 8 -0.000404382 0.000155667 -0.000036408 19 8 -0.001290016 0.000285357 -0.000966651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476749 RMS 0.000389995 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 = 0.003125680 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.54247 # 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 6 0 0.096023 0.029007 1.753277 2 1 0 -0.405552 0.642106 2.502978 3 6 0 -0.077654 -1.306473 1.702672 4 1 0 -0.727702 -1.830709 2.401697 5 6 0 0.609954 -2.109119 0.698578 6 1 0 0.431279 -3.182821 0.706203 7 6 0 1.424667 -1.527978 -0.203224 8 1 0 1.934703 -2.113236 -0.969482 9 6 0 1.662363 -0.073411 -0.225661 10 6 0 0.993366 0.739435 0.824734 11 6 0 1.181954 2.063674 0.950642 12 1 0 0.693188 2.665353 1.703269 13 1 0 1.829590 2.641017 0.306457 14 6 0 2.443446 0.467843 -1.175227 15 1 0 2.648549 1.525651 -1.252885 16 1 0 2.927555 -0.112770 -1.946935 17 16 0 -1.791691 0.203442 -0.652731 18 8 0 -1.978174 1.597579 -0.583944 19 8 0 -1.280986 -0.730840 -1.574156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090651 0.000000 3 C 1.347676 2.131893 0.000000 4 H 2.134833 2.495767 1.089046 0.000000 5 C 2.438873 3.443306 1.457824 2.183450 0.000000 6 H 3.394789 4.307987 2.184638 2.458891 1.088493 7 C 2.831500 3.922053 2.436899 3.392632 1.347119 8 H 3.922163 5.012652 3.441054 4.305005 2.130117 9 C 2.525887 3.497672 2.875164 3.962766 2.471009 10 C 1.473813 2.186995 2.470546 3.471963 2.877009 11 C 2.441994 2.636432 3.675602 4.573681 4.219351 12 H 2.703596 2.437272 4.045936 4.766687 4.879746 13 H 3.452701 3.717016 4.601052 5.561124 4.919864 14 C 3.778771 4.655787 4.217398 5.304141 3.676081 15 H 4.218098 4.920843 4.918174 6.001683 4.601699 16 H 4.661464 5.610808 4.876048 5.934881 4.044183 17 S 3.063131 3.474523 3.281112 3.820913 3.597482 18 O 3.496472 3.593766 4.156213 4.714964 4.699243 19 O 3.680399 4.390261 3.537933 4.162120 3.261997 6 7 8 9 10 6 H 0.000000 7 C 2.133632 0.000000 8 H 2.492432 1.090786 0.000000 9 C 3.471652 1.474030 2.188223 0.000000 10 C 3.964099 2.526634 3.499008 1.487147 0.000000 11 C 5.305560 3.780248 4.658334 2.486285 1.343513 12 H 5.938339 4.664097 5.614255 3.487248 2.138011 13 H 6.002679 4.219509 4.923615 2.771144 2.141004 14 C 4.573395 2.442540 2.638772 1.343400 2.485224 15 H 5.560937 3.453162 3.719058 2.141204 2.770247 16 H 4.764005 2.702223 2.437833 2.136596 3.485612 17 S 4.272596 3.680331 4.399243 3.491350 3.197927 18 O 5.506556 4.636095 5.406421 4.021702 3.398652 19 O 3.760864 3.136151 3.552084 3.303627 3.617881 11 12 13 14 15 11 C 0.000000 12 H 1.080443 0.000000 13 H 1.080617 1.800856 0.000000 14 C 2.942339 4.022212 2.700906 0.000000 15 H 2.701093 3.723064 2.084774 1.080304 0.000000 16 H 4.022435 5.102387 3.723795 1.080280 1.801104 17 S 3.856661 4.217389 4.469395 4.275430 4.671634 18 O 3.543812 3.675277 4.047300 4.601809 4.675385 19 O 4.499999 5.115956 4.958004 3.932859 4.542710 16 17 18 19 16 H 0.000000 17 S 4.903696 0.000000 18 O 5.371146 1.408235 0.000000 19 O 4.269987 1.408094 2.624525 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): 1.2151598 0.8712071 0.7822293 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 335.9861271725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000552 -0.000155 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111074230091E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=7.30D-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=1.09D-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 6 0.000385012 -0.000087208 0.000279150 2 1 0.000030592 -0.000007074 0.000022230 3 6 0.000446188 -0.000101152 0.000327579 4 1 0.000039983 -0.000008675 0.000029769 5 6 0.000497121 -0.000106546 0.000373491 6 1 0.000050822 -0.000007781 0.000038455 7 6 0.000457873 -0.000099134 0.000331193 8 1 0.000044775 -0.000008141 0.000034985 9 6 0.000298616 -0.000079745 0.000201217 10 6 0.000296056 -0.000074967 0.000204344 11 6 0.000206614 -0.000060741 0.000124964 12 1 0.000017100 -0.000004686 0.000010097 13 1 0.000010790 -0.000004602 0.000005872 14 6 0.000142371 -0.000066798 0.000099083 15 1 0.000000063 -0.000007602 0.000000152 16 1 0.000012329 -0.000005642 0.000008605 17 16 -0.001394451 0.000329435 -0.001157483 18 8 -0.000378301 0.000134393 -0.000051414 19 8 -0.001163554 0.000266667 -0.000882288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394451 RMS 0.000360737 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 = 0.003049035 at pt 71 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.84758 # 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 6 0 0.104373 0.027090 1.759375 2 1 0 -0.397608 0.640286 2.508692 3 6 0 -0.068067 -1.308514 1.709794 4 1 0 -0.717289 -1.832907 2.409430 5 6 0 0.620430 -2.111291 0.706365 6 1 0 0.443899 -3.185350 0.715844 7 6 0 1.434064 -1.530090 -0.196307 8 1 0 1.945685 -2.115632 -0.961278 9 6 0 1.668521 -0.075095 -0.221305 10 6 0 0.999659 0.737794 0.829115 11 6 0 1.186412 2.062440 0.953363 12 1 0 0.697688 2.664184 1.705956 13 1 0 1.832461 2.640060 0.307845 14 6 0 2.446617 0.466449 -1.173161 15 1 0 2.649131 1.524601 -1.252849 16 1 0 2.930705 -0.114234 -1.944816 17 16 0 -1.802929 0.205927 -0.661933 18 8 0 -1.984316 1.600115 -0.584844 19 8 0 -1.299155 -0.726840 -1.588324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090629 0.000000 3 C 1.347602 2.131820 0.000000 4 H 2.134781 2.495743 1.089022 0.000000 5 C 2.438815 3.443249 1.457858 2.183443 0.000000 6 H 3.394702 4.307891 2.184619 2.458799 1.088511 7 C 2.831533 3.922062 2.436948 3.392622 1.347075 8 H 3.922198 5.012664 3.441114 4.305002 2.130106 9 C 2.525885 3.497648 2.875101 3.962671 2.470862 10 C 1.473777 2.186970 2.470427 3.471860 2.876833 11 C 2.441949 2.636416 3.675492 4.573614 4.219168 12 H 2.703542 2.437256 4.045828 4.766641 4.879581 13 H 3.452656 3.716991 4.600946 5.561054 4.919672 14 C 3.778744 4.655735 4.217293 5.303989 3.675910 15 H 4.218035 4.920754 4.918024 6.001494 4.601506 16 H 4.661454 5.610767 4.875973 5.934742 4.044053 17 S 3.087477 3.495205 3.305808 3.843011 3.621382 18 O 3.511750 3.606782 4.171031 4.728284 4.714494 19 O 3.707477 4.412183 3.568123 4.188554 3.296529 6 7 8 9 10 6 H 0.000000 7 C 2.133620 0.000000 8 H 2.492468 1.090777 0.000000 9 C 3.471546 1.473976 2.188188 0.000000 10 C 3.963932 2.526558 3.498930 1.487128 0.000000 11 C 5.305379 3.780125 4.658179 2.486229 1.343503 12 H 5.938163 4.663988 5.614113 3.487191 2.137993 13 H 6.002497 4.219365 4.923423 2.771091 2.141004 14 C 4.573276 2.442473 2.638744 1.343403 2.485241 15 H 5.560795 3.453086 3.719024 2.141193 2.770270 16 H 4.763934 2.702197 2.437869 2.136617 3.485626 17 S 4.295029 3.702525 4.419429 3.510569 3.218790 18 O 5.521657 4.651287 5.421566 4.035060 3.412768 19 O 3.793639 3.170711 3.584817 3.331758 3.643310 11 12 13 14 15 11 C 0.000000 12 H 1.080436 0.000000 13 H 1.080609 1.800835 0.000000 14 C 2.942347 4.022201 2.700954 0.000000 15 H 2.701146 3.723077 2.084937 1.080300 0.000000 16 H 4.022426 5.102363 3.723810 1.080272 1.801079 17 S 3.871948 4.231195 4.481242 4.288108 4.680696 18 O 3.554341 3.684176 4.055387 4.611342 4.681961 19 O 4.518661 5.132125 4.973780 3.953113 4.557465 16 17 18 19 16 H 0.000000 17 S 4.914834 0.000000 18 O 5.380144 1.408049 0.000000 19 O 4.288833 1.407851 2.625098 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): 1.2135079 0.8625203 0.7759312 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 335.5176896312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000559 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112935537507E-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=2.14D-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=8.03D-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=4.67D-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=2.98D-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=1.94D-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 6 0.000370199 -0.000080266 0.000271018 2 1 0.000030455 -0.000006561 0.000022507 3 6 0.000424266 -0.000092765 0.000315573 4 1 0.000038960 -0.000007985 0.000029329 5 6 0.000450393 -0.000095083 0.000340419 6 1 0.000045551 -0.000006897 0.000034535 7 6 0.000399259 -0.000087030 0.000291202 8 1 0.000037731 -0.000007256 0.000029113 9 6 0.000269838 -0.000071427 0.000184016 10 6 0.000277665 -0.000068066 0.000193651 11 6 0.000197147 -0.000055332 0.000120525 12 1 0.000017048 -0.000004304 0.000010299 13 1 0.000009733 -0.000004276 0.000005452 14 6 0.000137402 -0.000061975 0.000097121 15 1 0.000002071 -0.000006726 0.000001574 16 1 0.000011323 -0.000005240 0.000008061 17 16 -0.001315353 0.000297514 -0.001082788 18 8 -0.000354484 0.000115143 -0.000064140 19 8 -0.001049205 0.000248531 -0.000807466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315353 RMS 0.000334124 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 = 0.000000030 at pt 47 Maximum DWI gradient std dev = 0.003007742 at pt 71 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.15269 # 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 6 0 0.113094 0.025174 1.765819 2 1 0 -0.388997 0.638427 2.514983 3 6 0 -0.058189 -1.310546 1.717222 4 1 0 -0.706330 -1.835117 2.417689 5 6 0 0.630676 -2.113387 0.714054 6 1 0 0.456090 -3.187764 0.725230 7 6 0 1.442929 -1.532088 -0.189740 8 1 0 1.955614 -2.117836 -0.953829 9 6 0 1.674558 -0.076731 -0.216994 10 6 0 1.006069 0.736180 0.833623 11 6 0 1.191003 2.061229 0.956196 12 1 0 0.702523 2.663012 1.708905 13 1 0 1.835274 2.639144 0.309179 14 6 0 2.449908 0.465052 -1.170958 15 1 0 2.650210 1.523487 -1.252400 16 1 0 2.933819 -0.115687 -1.942670 17 16 0 -1.814395 0.208328 -0.671275 18 8 0 -1.990557 1.602533 -0.586026 19 8 0 -1.316911 -0.722789 -1.602374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090606 0.000000 3 C 1.347534 2.131749 0.000000 4 H 2.134731 2.495714 1.088998 0.000000 5 C 2.438759 3.443190 1.457887 2.183436 0.000000 6 H 3.394619 4.307797 2.184599 2.458717 1.088527 7 C 2.831561 3.922067 2.436993 3.392614 1.347036 8 H 3.922226 5.012668 3.441167 4.304999 2.130097 9 C 2.525886 3.497628 2.875048 3.962589 2.470731 10 C 1.473745 2.186947 2.470320 3.471764 2.876673 11 C 2.441904 2.636396 3.675392 4.573549 4.219007 12 H 2.703490 2.437237 4.045728 4.766593 4.879434 13 H 3.452614 3.716964 4.600852 5.560987 4.919505 14 C 3.778737 4.655706 4.217212 5.303867 3.675761 15 H 4.218002 4.920699 4.917908 6.001345 4.601338 16 H 4.661462 5.610746 4.875922 5.934633 4.043941 17 S 3.112586 3.516957 3.331090 3.865900 3.645253 18 O 3.527688 3.620877 4.186290 4.742255 4.729602 19 O 3.734848 4.434700 3.598550 4.215566 3.330571 6 7 8 9 10 6 H 0.000000 7 C 2.133608 0.000000 8 H 2.492500 1.090770 0.000000 9 C 3.471452 1.473927 2.188157 0.000000 10 C 3.963781 2.526491 3.498861 1.487110 0.000000 11 C 5.305220 3.780021 4.658047 2.486176 1.343495 12 H 5.938006 4.663895 5.613991 3.487137 2.137976 13 H 6.002341 4.219245 4.923264 2.771040 2.141003 14 C 4.573171 2.442409 2.638708 1.343407 2.485262 15 H 5.560671 3.453015 3.718984 2.141181 2.770296 16 H 4.763873 2.702168 2.437887 2.136637 3.485642 17 S 4.317264 3.724390 4.438901 3.529933 3.240117 18 O 5.536462 4.666017 5.435870 4.048355 3.427205 19 O 3.825882 3.204250 3.616101 3.359399 3.668638 11 12 13 14 15 11 C 0.000000 12 H 1.080429 0.000000 13 H 1.080602 1.800812 0.000000 14 C 2.942347 4.022188 2.700974 0.000000 15 H 2.701175 3.723080 2.085028 1.080296 0.000000 16 H 4.022412 5.102338 3.723805 1.080263 1.801055 17 S 3.887714 4.245657 4.493355 4.301147 4.690420 18 O 3.565273 3.693778 4.063611 4.621010 4.689031 19 O 4.537253 5.148430 4.989279 3.973161 4.572339 16 17 18 19 16 H 0.000000 17 S 4.926152 0.000000 18 O 5.389086 1.407873 0.000000 19 O 4.307329 1.407627 2.625620 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): 1.2118618 0.8538880 0.7696514 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 335.0520278072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114654023937E-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=2.16D-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 6 0.000358252 -0.000073892 0.000265008 2 1 0.000030647 -0.000006109 0.000022985 3 6 0.000403565 -0.000085063 0.000304297 4 1 0.000037968 -0.000007316 0.000028806 5 6 0.000406411 -0.000084369 0.000309507 6 1 0.000040508 -0.000006149 0.000030835 7 6 0.000346387 -0.000076412 0.000255670 8 1 0.000031398 -0.000006454 0.000024041 9 6 0.000243964 -0.000063899 0.000168967 10 6 0.000261329 -0.000061758 0.000184675 11 6 0.000187014 -0.000050132 0.000115513 12 1 0.000016868 -0.000003928 0.000010349 13 1 0.000008452 -0.000003998 0.000004956 14 6 0.000131604 -0.000057297 0.000094837 15 1 0.000003721 -0.000005905 0.000002769 16 1 0.000010245 -0.000004835 0.000007500 17 16 -0.001238930 0.000268531 -0.001014539 18 8 -0.000332731 0.000097755 -0.000074714 19 8 -0.000946673 0.000231229 -0.000741463 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238930 RMS 0.000309930 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 = 0.003012028 at pt 95 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.45780 # 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 6 0 0.122231 0.023258 1.772657 2 1 0 -0.379616 0.636520 2.521943 3 6 0 -0.048026 -1.312562 1.724962 4 1 0 -0.694827 -1.837330 2.426486 5 6 0 0.640638 -2.115398 0.721618 6 1 0 0.467756 -3.190047 0.734301 7 6 0 1.451230 -1.533969 -0.183532 8 1 0 1.964450 -2.119850 -0.947150 9 6 0 1.680465 -0.078315 -0.212720 10 6 0 1.012603 0.734595 0.838274 11 6 0 1.195696 2.060050 0.959124 12 1 0 0.707667 2.661851 1.712100 13 1 0 1.837958 2.638287 0.310410 14 6 0 2.453297 0.463658 -1.168623 15 1 0 2.651774 1.522319 -1.251537 16 1 0 2.936853 -0.117118 -1.940517 17 16 0 -1.826049 0.210638 -0.680756 18 8 0 -1.996895 1.604824 -0.587487 19 8 0 -1.334246 -0.718698 -1.616329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090583 0.000000 3 C 1.347471 2.131678 0.000000 4 H 2.134682 2.495678 1.088976 0.000000 5 C 2.438705 3.443130 1.457911 2.183429 0.000000 6 H 3.394541 4.307706 2.184581 2.458644 1.088540 7 C 2.831585 3.922068 2.437035 3.392607 1.347002 8 H 3.922249 5.012667 3.441214 4.304996 2.130090 9 C 2.525893 3.497615 2.875006 3.962519 2.470615 10 C 1.473714 2.186924 2.470223 3.471676 2.876530 11 C 2.441861 2.636370 3.675305 4.573489 4.218870 12 H 2.703437 2.437210 4.045639 4.766546 4.879309 13 H 3.452572 3.716932 4.600771 5.560928 4.919368 14 C 3.778750 4.655702 4.217157 5.303776 3.675633 15 H 4.218000 4.920683 4.917826 6.001236 4.601195 16 H 4.661488 5.610748 4.875893 5.934555 4.043846 17 S 3.138494 3.539891 3.356931 3.889575 3.669012 18 O 3.544337 3.636174 4.201982 4.756873 4.744511 19 O 3.762586 4.457941 3.629224 4.243177 3.364066 6 7 8 9 10 6 H 0.000000 7 C 2.133596 0.000000 8 H 2.492527 1.090763 0.000000 9 C 3.471368 1.473883 2.188128 0.000000 10 C 3.963646 2.526433 3.498801 1.487095 0.000000 11 C 5.305089 3.779939 4.657943 2.486126 1.343488 12 H 5.937875 4.663819 5.613891 3.487087 2.137960 13 H 6.002217 4.219154 4.923142 2.770991 2.141003 14 C 4.573080 2.442347 2.638662 1.343411 2.485285 15 H 5.560565 3.452946 3.718933 2.141170 2.770325 16 H 4.763821 2.702136 2.437885 2.136656 3.485661 17 S 4.339193 3.745857 4.457581 3.549393 3.261890 18 O 5.550894 4.680253 5.449294 4.061574 3.441972 19 O 3.857492 3.236734 3.645878 3.386546 3.693892 11 12 13 14 15 11 C 0.000000 12 H 1.080420 0.000000 13 H 1.080596 1.800790 0.000000 14 C 2.942335 4.022169 2.700962 0.000000 15 H 2.701174 3.723067 2.085033 1.080292 0.000000 16 H 4.022389 5.102308 3.723775 1.080254 1.801032 17 S 3.903905 4.260742 4.505645 4.314491 4.700765 18 O 3.576573 3.704060 4.071899 4.630787 4.696583 19 O 4.555767 5.164878 5.004453 3.992980 4.587329 16 17 18 19 16 H 0.000000 17 S 4.937577 0.000000 18 O 5.397930 1.407707 0.000000 19 O 4.325423 1.407421 2.626095 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): 1.2102140 0.8453234 0.7634020 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 334.5894433511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000567 -0.000145 0.000417 Rot= 1.000000 0.000033 -0.000026 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116243976547E-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=1.86D-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=4.71D-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=1.07D-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 6 0.000348217 -0.000067978 0.000260274 2 1 0.000031041 -0.000005725 0.000023498 3 6 0.000384260 -0.000078068 0.000293755 4 1 0.000037056 -0.000006678 0.000028216 5 6 0.000365484 -0.000074405 0.000281019 6 1 0.000035773 -0.000005503 0.000027417 7 6 0.000298610 -0.000067060 0.000224063 8 1 0.000025664 -0.000005696 0.000019677 9 6 0.000220517 -0.000057090 0.000155693 10 6 0.000246506 -0.000055969 0.000176932 11 6 0.000176599 -0.000045225 0.000110227 12 1 0.000016600 -0.000003570 0.000010280 13 1 0.000007033 -0.000003788 0.000004469 14 6 0.000125399 -0.000052824 0.000092402 15 1 0.000005079 -0.000005154 0.000003776 16 1 0.000009154 -0.000004433 0.000006964 17 16 -0.001164719 0.000242100 -0.000951936 18 8 -0.000312867 0.000082113 -0.000083293 19 8 -0.000855407 0.000214951 -0.000683432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164719 RMS 0.000287912 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 = 0.003068148 at pt 95 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.76291 # 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 6 0 0.131814 0.021345 1.779922 2 1 0 -0.369392 0.634565 2.529639 3 6 0 -0.037585 -1.314554 1.733023 4 1 0 -0.682775 -1.839538 2.435833 5 6 0 0.650272 -2.117316 0.729036 6 1 0 0.478826 -3.192192 0.743017 7 6 0 1.458935 -1.535731 -0.177693 8 1 0 1.972154 -2.121677 -0.941254 9 6 0 1.686229 -0.079845 -0.208482 10 6 0 1.019262 0.733042 0.843078 11 6 0 1.200463 2.058913 0.962135 12 1 0 0.713097 2.660710 1.715529 13 1 0 1.840451 2.637501 0.311501 14 6 0 2.456764 0.462275 -1.166160 15 1 0 2.653812 1.521105 -1.250261 16 1 0 2.939774 -0.118521 -1.938369 17 16 0 -1.837844 0.212852 -0.690367 18 8 0 -2.003329 1.606977 -0.589222 19 8 0 -1.351163 -0.714582 -1.630213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090560 0.000000 3 C 1.347413 2.131609 0.000000 4 H 2.134634 2.495635 1.088954 0.000000 5 C 2.438654 3.443070 1.457931 2.183422 0.000000 6 H 3.394467 4.307616 2.184563 2.458580 1.088553 7 C 2.831606 3.922067 2.437074 3.392601 1.346972 8 H 3.922268 5.012664 3.441257 4.304993 2.130084 9 C 2.525905 3.497608 2.874975 3.962462 2.470513 10 C 1.473687 2.186903 2.470137 3.471595 2.876404 11 C 2.441817 2.636339 3.675230 4.573434 4.218760 12 H 2.703384 2.437175 4.045560 4.766501 4.879206 13 H 3.452532 3.716894 4.600705 5.560876 4.919263 14 C 3.778785 4.655725 4.217127 5.303717 3.675523 15 H 4.218028 4.920707 4.917781 6.001169 4.601076 16 H 4.661533 5.610777 4.875888 5.934510 4.043767 17 S 3.165210 3.564075 3.383301 3.914029 3.692574 18 O 3.561729 3.652756 4.218094 4.772138 4.759177 19 O 3.790755 4.482012 3.660165 4.271417 3.396977 6 7 8 9 10 6 H 0.000000 7 C 2.133585 0.000000 8 H 2.492549 1.090757 0.000000 9 C 3.471293 1.473844 2.188101 0.000000 10 C 3.963527 2.526385 3.498752 1.487081 0.000000 11 C 5.304986 3.779879 4.657867 2.486081 1.343481 12 H 5.937771 4.663763 5.613817 3.487040 2.137946 13 H 6.002129 4.219092 4.923060 2.770945 2.141002 14 C 4.573000 2.442286 2.638605 1.343416 2.485310 15 H 5.560476 3.452880 3.718871 2.141159 2.770355 16 H 4.763775 2.702101 2.437860 2.136675 3.485682 17 S 4.360719 3.766847 4.475383 3.568890 3.284069 18 O 5.564888 4.693959 5.461800 4.074699 3.457066 19 O 3.888396 3.268142 3.674101 3.413203 3.719099 11 12 13 14 15 11 C 0.000000 12 H 1.080411 0.000000 13 H 1.080590 1.800767 0.000000 14 C 2.942310 4.022142 2.700914 0.000000 15 H 2.701140 3.723035 2.084945 1.080288 0.000000 16 H 4.022356 5.102273 3.723719 1.080245 1.801011 17 S 3.920462 4.276406 4.518022 4.328077 4.711686 18 O 3.588209 3.714997 4.080188 4.640650 4.704605 19 O 4.574203 5.181482 5.019274 4.012561 4.602443 16 17 18 19 16 H 0.000000 17 S 4.949035 0.000000 18 O 5.406645 1.407552 0.000000 19 O 4.343084 1.407232 2.626523 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): 1.2085591 0.8368398 0.7571949 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 334.1302910154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000568 -0.000140 0.000424 Rot= 1.000000 0.000030 -0.000030 -0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117718295186E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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 6 0.000339350 -0.000062473 0.000256148 2 1 0.000031550 -0.000005420 0.000023918 3 6 0.000366341 -0.000071748 0.000283823 4 1 0.000036250 -0.000006072 0.000027554 5 6 0.000327737 -0.000065169 0.000255046 6 1 0.000031383 -0.000004919 0.000024310 7 6 0.000255414 -0.000058808 0.000195953 8 1 0.000020446 -0.000004945 0.000015964 9 6 0.000199148 -0.000050950 0.000143880 10 6 0.000232799 -0.000050649 0.000170060 11 6 0.000166139 -0.000040650 0.000104858 12 1 0.000016282 -0.000003236 0.000010116 13 1 0.000005531 -0.000003662 0.000004040 14 6 0.000119045 -0.000048591 0.000089896 15 1 0.000006205 -0.000004492 0.000004632 16 1 0.000008089 -0.000004030 0.000006476 17 16 -0.001092273 0.000217881 -0.000894167 18 8 -0.000294751 0.000068094 -0.000090061 19 8 -0.000774686 0.000199839 -0.000632445 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092273 RMS 0.000267814 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 = 0.003183529 at pt 143 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 10.06801 # 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 6 0 0.141860 0.019435 1.787632 2 1 0 -0.358276 0.632559 2.538110 3 6 0 -0.026871 -1.316518 1.741408 4 1 0 -0.670172 -1.841737 2.445742 5 6 0 0.659541 -2.119135 0.736292 6 1 0 0.489243 -3.194190 0.751350 7 6 0 1.466018 -1.537372 -0.172230 8 1 0 1.978690 -2.123316 -0.936151 9 6 0 1.691834 -0.081318 -0.204279 10 6 0 1.026040 0.731525 0.848041 11 6 0 1.205278 2.057825 0.965217 12 1 0 0.718788 2.659598 1.719182 13 1 0 1.842706 2.636798 0.312423 14 6 0 2.460294 0.460907 -1.163571 15 1 0 2.656316 1.519853 -1.248570 16 1 0 2.942554 -0.119890 -1.936235 17 16 0 -1.849724 0.214964 -0.700095 18 8 0 -2.009859 1.608985 -0.591222 19 8 0 -1.367676 -0.710451 -1.644052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090538 0.000000 3 C 1.347360 2.131541 0.000000 4 H 2.134588 2.495586 1.088934 0.000000 5 C 2.438605 3.443011 1.457949 2.183416 0.000000 6 H 3.394399 4.307529 2.184546 2.458523 1.088564 7 C 2.831625 3.922064 2.437109 3.392598 1.346946 8 H 3.922285 5.012659 3.441296 4.304992 2.130079 9 C 2.525922 3.497609 2.874955 3.962418 2.470425 10 C 1.473661 2.186883 2.470062 3.471521 2.876295 11 C 2.441773 2.636300 3.675167 4.573385 4.218676 12 H 2.703330 2.437129 4.045492 4.766457 4.879127 13 H 3.452492 3.716850 4.600654 5.560834 4.919191 14 C 3.778841 4.655776 4.217124 5.303690 3.675433 15 H 4.218088 4.920773 4.917770 6.001146 4.600980 16 H 4.661597 5.610831 4.875907 5.934498 4.043703 17 S 3.192715 3.589537 3.410157 3.939245 3.715863 18 O 3.579875 3.670674 4.234616 4.788046 4.773559 19 O 3.819409 4.507000 3.691398 4.300318 3.429291 6 7 8 9 10 6 H 0.000000 7 C 2.133573 0.000000 8 H 2.492566 1.090752 0.000000 9 C 3.471228 1.473809 2.188076 0.000000 10 C 3.963425 2.526346 3.498714 1.487068 0.000000 11 C 5.304914 3.779843 4.657822 2.486039 1.343476 12 H 5.937696 4.663727 5.613770 3.486996 2.137933 13 H 6.002078 4.219061 4.923019 2.770902 2.141003 14 C 4.572931 2.442225 2.638536 1.343421 2.485337 15 H 5.560404 3.452817 3.718798 2.141149 2.770386 16 H 4.763736 2.702061 2.437811 2.136694 3.485703 17 S 4.381757 3.787277 4.492218 3.588350 3.306596 18 O 5.578396 4.707104 5.473350 4.087711 3.472476 19 O 3.918554 3.298466 3.700740 3.439383 3.744288 11 12 13 14 15 11 C 0.000000 12 H 1.080401 0.000000 13 H 1.080585 1.800744 0.000000 14 C 2.942270 4.022108 2.700829 0.000000 15 H 2.701070 3.722981 2.084762 1.080285 0.000000 16 H 4.022312 5.102231 3.723635 1.080236 1.800991 17 S 3.937313 4.292598 4.530399 4.341837 4.723130 18 O 3.600147 3.726562 4.088426 4.650584 4.713093 19 O 4.592573 5.198260 5.033728 4.031909 4.617702 16 17 18 19 16 H 0.000000 17 S 4.960454 0.000000 18 O 5.415207 1.407406 0.000000 19 O 4.360300 1.407060 2.626905 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): 1.2068938 0.8284506 0.7510419 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 333.6749525613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119088404388E-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=1.43D-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 6 0.000331083 -0.000057312 0.000252107 2 1 0.000032106 -0.000005208 0.000024150 3 6 0.000349700 -0.000066080 0.000274305 4 1 0.000035547 -0.000005500 0.000026801 5 6 0.000293137 -0.000056605 0.000231549 6 1 0.000027353 -0.000004366 0.000021528 7 6 0.000216405 -0.000051513 0.000170998 8 1 0.000015680 -0.000004173 0.000012856 9 6 0.000179571 -0.000045429 0.000133281 10 6 0.000219897 -0.000045772 0.000163784 11 6 0.000155789 -0.000036436 0.000099508 12 1 0.000015926 -0.000002934 0.000009869 13 1 0.000003993 -0.000003625 0.000003707 14 6 0.000112733 -0.000044614 0.000087372 15 1 0.000007127 -0.000003938 0.000005348 16 1 0.000007067 -0.000003629 0.000006045 17 16 -0.001021238 0.000195559 -0.000840398 18 8 -0.000278247 0.000055621 -0.000095215 19 8 -0.000703629 0.000185952 -0.000587592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021238 RMS 0.000249381 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 = 0.003364776 at pt 143 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.37312 # 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 6 0 0.152373 0.017533 1.795795 2 1 0 -0.346241 0.630505 2.547378 3 6 0 -0.015891 -1.318449 1.750119 4 1 0 -0.657018 -1.843920 2.456214 5 6 0 0.668421 -2.120851 0.743379 6 1 0 0.498971 -3.196038 0.759287 7 6 0 1.472454 -1.538889 -0.167145 8 1 0 1.984029 -2.124769 -0.931846 9 6 0 1.697268 -0.082732 -0.200111 10 6 0 1.032926 0.730046 0.853161 11 6 0 1.210114 2.056791 0.968358 12 1 0 0.724718 2.658522 1.723047 13 1 0 1.844681 2.636183 0.313160 14 6 0 2.463871 0.459558 -1.160859 15 1 0 2.659277 1.518566 -1.246467 16 1 0 2.945177 -0.121221 -1.934118 17 16 0 -1.861628 0.216971 -0.709922 18 8 0 -2.016484 1.610839 -0.593475 19 8 0 -1.383813 -0.706312 -1.657878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090517 0.000000 3 C 1.347310 2.131473 0.000000 4 H 2.134543 2.495531 1.088914 0.000000 5 C 2.438559 3.442951 1.457963 2.183411 0.000000 6 H 3.394336 4.307445 2.184530 2.458474 1.088574 7 C 2.831642 3.922060 2.437143 3.392596 1.346923 8 H 3.922301 5.012653 3.441332 4.304992 2.130074 9 C 2.525944 3.497618 2.874944 3.962386 2.470349 10 C 1.473638 2.186866 2.469996 3.471454 2.876200 11 C 2.441730 2.636254 3.675117 4.573341 4.218618 12 H 2.703275 2.437073 4.045434 4.766415 4.879070 13 H 3.452454 3.716801 4.600618 5.560800 4.919150 14 C 3.778917 4.655853 4.217146 5.303694 3.675360 15 H 4.218179 4.920879 4.917795 6.001164 4.600907 16 H 4.661680 5.610912 4.875949 5.934519 4.043653 17 S 3.220962 3.616270 3.437449 3.965195 3.738801 18 O 3.598775 3.689949 4.251533 4.804593 4.787630 19 O 3.848594 4.532969 3.722951 4.329912 3.461014 6 7 8 9 10 6 H 0.000000 7 C 2.133562 0.000000 8 H 2.492578 1.090748 0.000000 9 C 3.471171 1.473778 2.188054 0.000000 10 C 3.963339 2.526317 3.498687 1.487058 0.000000 11 C 5.304870 3.779829 4.657807 2.486001 1.343473 12 H 5.937648 4.663710 5.613750 3.486956 2.137922 13 H 6.002063 4.219060 4.923019 2.770862 2.141005 14 C 4.572873 2.442164 2.638454 1.343427 2.485366 15 H 5.560347 3.452755 3.718714 2.141140 2.770419 16 H 4.763702 2.702016 2.437737 2.136713 3.485726 17 S 4.402230 3.807066 4.508001 3.607695 3.329401 18 O 5.591381 4.719664 5.483919 4.100594 3.488187 19 O 3.947948 3.327721 3.725789 3.465111 3.769491 11 12 13 14 15 11 C 0.000000 12 H 1.080390 0.000000 13 H 1.080580 1.800721 0.000000 14 C 2.942214 4.022065 2.700708 0.000000 15 H 2.700965 3.722906 2.084484 1.080282 0.000000 16 H 4.022257 5.102182 3.723523 1.080227 1.800973 17 S 3.954385 4.309257 4.542687 4.355701 4.735041 18 O 3.612358 3.738730 4.096573 4.660574 4.722040 19 O 4.610891 5.215233 5.047814 4.051043 4.633133 16 17 18 19 16 H 0.000000 17 S 4.971761 0.000000 18 O 5.423600 1.407270 0.000000 19 O 4.377076 1.406904 2.627244 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): 1.2052174 0.8201685 0.7449536 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 333.2238093605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120364224462E-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=2.20D-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 6 0.000322991 -0.000052475 0.000247777 2 1 0.000032658 -0.000005093 0.000024130 3 6 0.000334136 -0.000061009 0.000264977 4 1 0.000034931 -0.000004956 0.000025933 5 6 0.000261554 -0.000048659 0.000210384 6 1 0.000023684 -0.000003817 0.000019066 7 6 0.000181249 -0.000045059 0.000148905 8 1 0.000011322 -0.000003357 0.000010322 9 6 0.000161605 -0.000040493 0.000123687 10 6 0.000207583 -0.000041291 0.000157890 11 6 0.000145626 -0.000032597 0.000094229 12 1 0.000015544 -0.000002662 0.000009544 13 1 0.000002446 -0.000003680 0.000003486 14 6 0.000106529 -0.000040903 0.000084825 15 1 0.000007872 -0.000003507 0.000005943 16 1 0.000006106 -0.000003227 0.000005678 17 16 -0.000951291 0.000174878 -0.000789880 18 8 -0.000263242 0.000044608 -0.000098943 19 8 -0.000641303 0.000173300 -0.000547954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951291 RMS 0.000232368 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 = 0.003634135 at pt 191 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.67822 # 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 6 0 0.163350 0.015640 1.804408 2 1 0 -0.333281 0.628407 2.557441 3 6 0 -0.004653 -1.320343 1.759151 4 1 0 -0.643314 -1.846086 2.467248 5 6 0 0.676893 -2.122460 0.750292 6 1 0 0.507987 -3.197733 0.766822 7 6 0 1.478228 -1.540281 -0.162438 8 1 0 1.988158 -2.126036 -0.928329 9 6 0 1.702515 -0.084085 -0.195981 10 6 0 1.039905 0.728610 0.858433 11 6 0 1.214948 2.055816 0.971551 12 1 0 0.730860 2.657486 1.727111 13 1 0 1.846344 2.635659 0.313700 14 6 0 2.467483 0.458231 -1.158025 15 1 0 2.662684 1.517248 -1.243956 16 1 0 2.947630 -0.122513 -1.932020 17 16 0 -1.873489 0.218870 -0.719826 18 8 0 -2.023211 1.612533 -0.595970 19 8 0 -1.399611 -0.702171 -1.671722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090498 0.000000 3 C 1.347265 2.131406 0.000000 4 H 2.134499 2.495470 1.088896 0.000000 5 C 2.438515 3.442892 1.457975 2.183407 0.000000 6 H 3.394278 4.307365 2.184515 2.458432 1.088584 7 C 2.831657 3.922056 2.437174 3.392596 1.346903 8 H 3.922315 5.012647 3.441364 4.304992 2.130070 9 C 2.525971 3.497634 2.874943 3.962367 2.470285 10 C 1.473616 2.186850 2.469940 3.471394 2.876121 11 C 2.441686 2.636202 3.675077 4.573302 4.218584 12 H 2.703220 2.437008 4.045384 4.766374 4.879034 13 H 3.452417 3.716746 4.600595 5.560774 4.919139 14 C 3.779011 4.655956 4.217191 5.303729 3.675303 15 H 4.218296 4.921023 4.917852 6.001223 4.600855 16 H 4.661781 5.611018 4.876015 5.934572 4.043617 17 S 3.249888 3.644233 3.465119 3.991843 3.761319 18 O 3.618416 3.710575 4.268832 4.821770 4.801370 19 O 3.878347 4.559969 3.754854 4.360229 3.492168 6 7 8 9 10 6 H 0.000000 7 C 2.133551 0.000000 8 H 2.492585 1.090746 0.000000 9 C 3.471122 1.473750 2.188033 0.000000 10 C 3.963268 2.526296 3.498672 1.487048 0.000000 11 C 5.304855 3.779837 4.657820 2.485966 1.343470 12 H 5.937627 4.663712 5.613755 3.486920 2.137914 13 H 6.002081 4.219087 4.923057 2.770825 2.141008 14 C 4.572826 2.442104 2.638361 1.343433 2.485394 15 H 5.560305 3.452695 3.718619 2.141132 2.770451 16 H 4.763674 2.701968 2.437640 2.136731 3.485750 17 S 4.422072 3.826134 4.522651 3.626845 3.352402 18 O 5.603822 4.731624 5.493491 4.113337 3.504181 19 O 3.976588 3.355938 3.749267 3.490419 3.794740 11 12 13 14 15 11 C 0.000000 12 H 1.080379 0.000000 13 H 1.080577 1.800697 0.000000 14 C 2.942145 4.022013 2.700552 0.000000 15 H 2.700826 3.722811 2.084117 1.080280 0.000000 16 H 4.022192 5.102127 3.723386 1.080219 1.800956 17 S 3.971595 4.326313 4.554800 4.369594 4.747354 18 O 3.624817 3.751472 4.104600 4.670615 4.731446 19 O 4.629179 5.232425 5.061544 4.069991 4.648768 16 17 18 19 16 H 0.000000 17 S 4.982886 0.000000 18 O 5.431820 1.407143 0.000000 19 O 4.393434 1.406763 2.627541 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): 1.2035313 0.8120049 0.7389392 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 332.7772146060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121554213770E-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=2.21D-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 6 0.000314750 -0.000047935 0.000242898 2 1 0.000033167 -0.000005075 0.000023817 3 6 0.000319429 -0.000056497 0.000255603 4 1 0.000034387 -0.000004440 0.000024933 5 6 0.000232804 -0.000041266 0.000191386 6 1 0.000020357 -0.000003255 0.000016906 7 6 0.000149669 -0.000039347 0.000129420 8 1 0.000007334 -0.000002482 0.000008325 9 6 0.000145091 -0.000036101 0.000114945 10 6 0.000195698 -0.000037183 0.000152197 11 6 0.000135683 -0.000029124 0.000089031 12 1 0.000015139 -0.000002428 0.000009150 13 1 0.000000917 -0.000003822 0.000003391 14 6 0.000100481 -0.000037466 0.000082239 15 1 0.000008450 -0.000003204 0.000006427 16 1 0.000005213 -0.000002826 0.000005373 17 16 -0.000882201 0.000155588 -0.000741956 18 8 -0.000249621 0.000034987 -0.000101427 19 8 -0.000586749 0.000161878 -0.000512657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882201 RMS 0.000216552 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 = 0.004032441 at pt 191 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.98332 # 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 6 0 0.174778 0.013759 1.813458 2 1 0 -0.319406 0.626267 2.568283 3 6 0 0.006831 -1.322199 1.768496 4 1 0 -0.629069 -1.848233 2.478831 5 6 0 0.684947 -2.123961 0.757033 6 1 0 0.516281 -3.199275 0.773963 7 6 0 1.483333 -1.541549 -0.158103 8 1 0 1.991075 -2.127120 -0.925585 9 6 0 1.707566 -0.085375 -0.191890 10 6 0 1.046963 0.727218 0.863849 11 6 0 1.219758 2.054901 0.974784 12 1 0 0.737189 2.656494 1.731361 13 1 0 1.847670 2.635229 0.314038 14 6 0 2.471119 0.456926 -1.155074 15 1 0 2.666523 1.515901 -1.241046 16 1 0 2.949907 -0.123765 -1.929939 17 16 0 -1.885240 0.220660 -0.729782 18 8 0 -2.030047 1.614063 -0.598697 19 8 0 -1.415115 -0.698031 -1.685618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090479 0.000000 3 C 1.347223 2.131340 0.000000 4 H 2.134457 2.495405 1.088879 0.000000 5 C 2.438474 3.442835 1.457986 2.183404 0.000000 6 H 3.394225 4.307288 2.184502 2.458397 1.088593 7 C 2.831670 3.922050 2.437203 3.392598 1.346885 8 H 3.922328 5.012642 3.441394 4.304995 2.130066 9 C 2.526002 3.497657 2.874951 3.962358 2.470230 10 C 1.473597 2.186836 2.469892 3.471340 2.876054 11 C 2.441642 2.636145 3.675048 4.573268 4.218570 12 H 2.703164 2.436935 4.045343 4.766334 4.879016 13 H 3.452381 3.716688 4.600584 5.560755 4.919153 14 C 3.779122 4.656082 4.217258 5.303791 3.675262 15 H 4.218438 4.921200 4.917938 6.001318 4.600822 16 H 4.661896 5.611146 4.876101 5.934654 4.043593 17 S 3.279412 3.673361 3.493098 4.019139 3.783349 18 O 3.638779 3.732532 4.286502 4.839567 4.814771 19 O 3.908700 4.588030 3.787138 4.391294 3.522795 6 7 8 9 10 6 H 0.000000 7 C 2.133539 0.000000 8 H 2.492588 1.090744 0.000000 9 C 3.471081 1.473725 2.188015 0.000000 10 C 3.963212 2.526284 3.498666 1.487040 0.000000 11 C 5.304864 3.779863 4.657858 2.485934 1.343469 12 H 5.937630 4.663730 5.613783 3.486886 2.137907 13 H 6.002130 4.219139 4.923129 2.770791 2.141012 14 C 4.572787 2.442044 2.638258 1.343439 2.485423 15 H 5.560278 3.452638 3.718515 2.141124 2.770483 16 H 4.763652 2.701916 2.437523 2.136750 3.485774 17 S 4.441227 3.844409 4.536102 3.645715 3.375511 18 O 5.615710 4.742979 5.502065 4.125934 3.520444 19 O 4.004503 3.383169 3.771217 3.515354 3.820071 11 12 13 14 15 11 C 0.000000 12 H 1.080368 0.000000 13 H 1.080574 1.800674 0.000000 14 C 2.942062 4.021955 2.700367 0.000000 15 H 2.700658 3.722699 2.083675 1.080279 0.000000 16 H 4.022117 5.102067 3.723226 1.080211 1.800941 17 S 3.988859 4.343690 4.566653 4.383441 4.759998 18 O 3.637500 3.764761 4.112487 4.680706 4.741309 19 O 4.647465 5.249857 5.074940 4.088792 4.664645 16 17 18 19 16 H 0.000000 17 S 4.993761 0.000000 18 O 5.439870 1.407027 0.000000 19 O 4.409409 1.406638 2.627796 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): 1.2018391 0.8039696 0.7330067 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 332.3354767927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000557 -0.000119 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122665479161E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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=1.87D-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 6 0.000306146 -0.000043663 0.000237273 2 1 0.000033603 -0.000005152 0.000023201 3 6 0.000305370 -0.000052493 0.000246017 4 1 0.000033882 -0.000003945 0.000023782 5 6 0.000206668 -0.000034386 0.000174326 6 1 0.000017355 -0.000002667 0.000015029 7 6 0.000121418 -0.000034289 0.000112315 8 1 0.000003696 -0.000001546 0.000006830 9 6 0.000129901 -0.000032217 0.000106904 10 6 0.000184135 -0.000033426 0.000146612 11 6 0.000125975 -0.000026006 0.000083910 12 1 0.000014708 -0.000002224 0.000008688 13 1 -0.000000577 -0.000004045 0.000003413 14 6 0.000094597 -0.000034291 0.000079602 15 1 0.000008878 -0.000003037 0.000006809 16 1 0.000004387 -0.000002427 0.000005123 17 16 -0.000813880 0.000137486 -0.000696081 18 8 -0.000237260 0.000026704 -0.000102833 19 8 -0.000539003 0.000151626 -0.000480920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813880 RMS 0.000201744 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 = 0.004661189 at pt 25 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.28843 # 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 6 0 0.186639 0.011893 1.822925 2 1 0 -0.304636 0.624089 2.579876 3 6 0 0.018550 -1.324014 1.778142 4 1 0 -0.614297 -1.850360 2.490945 5 6 0 0.692579 -2.125355 0.763606 6 1 0 0.523853 -3.200665 0.780720 7 6 0 1.487769 -1.542694 -0.154128 8 1 0 1.992789 -2.128024 -0.923586 9 6 0 1.712413 -0.086604 -0.187838 10 6 0 1.054083 0.725871 0.869400 11 6 0 1.224520 2.054048 0.978050 12 1 0 0.743674 2.655548 1.735781 13 1 0 1.848639 2.634892 0.314174 14 6 0 2.474770 0.455643 -1.152009 15 1 0 2.670778 1.514525 -1.237749 16 1 0 2.952003 -0.124980 -1.927873 17 16 0 -1.896811 0.222339 -0.739762 18 8 0 -2.037004 1.615427 -0.601644 19 8 0 -1.430379 -0.693892 -1.699598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090462 0.000000 3 C 1.347185 2.131275 0.000000 4 H 2.134417 2.495335 1.088863 0.000000 5 C 2.438435 3.442778 1.457994 2.183403 0.000000 6 H 3.394177 4.307215 2.184491 2.458369 1.088601 7 C 2.831682 3.922045 2.437230 3.392602 1.346869 8 H 3.922340 5.012637 3.441422 4.304999 2.130063 9 C 2.526036 3.497687 2.874967 3.962360 2.470185 10 C 1.473579 2.186824 2.469852 3.471292 2.875999 11 C 2.441600 2.636085 3.675026 4.573238 4.218574 12 H 2.703108 2.436858 4.045308 4.766295 4.879014 13 H 3.452347 3.716628 4.600583 5.560744 4.919189 14 C 3.779246 4.656226 4.217343 5.303876 3.675233 15 H 4.218599 4.921404 4.918050 6.001444 4.600806 16 H 4.662024 5.611292 4.876205 5.934761 4.043582 17 S 3.309444 3.703569 3.521315 4.047023 3.804830 18 O 3.659842 3.755785 4.304532 4.857971 4.827834 19 O 3.939676 4.617171 3.819833 4.423128 3.552945 6 7 8 9 10 6 H 0.000000 7 C 2.133529 0.000000 8 H 2.492587 1.090744 0.000000 9 C 3.471046 1.473703 2.187998 0.000000 10 C 3.963168 2.526278 3.498670 1.487033 0.000000 11 C 5.304893 3.779905 4.657917 2.485906 1.343468 12 H 5.937651 4.663761 5.613830 3.486856 2.137901 13 H 6.002204 4.219212 4.923230 2.770760 2.141017 14 C 4.572758 2.441985 2.638147 1.343446 2.485452 15 H 5.560262 3.452583 3.718404 2.141118 2.770516 16 H 4.763636 2.701863 2.437390 2.136768 3.485798 17 S 4.459646 3.861825 4.548295 3.664227 3.398635 18 O 5.627047 4.753737 5.509655 4.138390 3.536962 19 O 4.031738 3.409477 3.791703 3.539966 3.845521 11 12 13 14 15 11 C 0.000000 12 H 1.080357 0.000000 13 H 1.080572 1.800650 0.000000 14 C 2.941968 4.021891 2.700159 0.000000 15 H 2.700466 3.722572 2.083171 1.080278 0.000000 16 H 4.022034 5.102001 3.723047 1.080204 1.800926 17 S 4.006088 4.361305 4.578163 4.397169 4.772902 18 O 3.650392 3.778569 4.120224 4.690853 4.751633 19 O 4.665776 5.267551 5.088029 4.107491 4.680801 16 17 18 19 16 H 0.000000 17 S 5.004321 0.000000 18 O 5.447760 1.406920 0.000000 19 O 4.425047 1.406528 2.628012 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): 1.2001461 0.7960708 0.7271622 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 331.8988540561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123703943297E-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=2.22D-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=1.45D-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=9.98D-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 6 0.000297053 -0.000039646 0.000230839 2 1 0.000033942 -0.000005313 0.000022280 3 6 0.000291758 -0.000048949 0.000236071 4 1 0.000033397 -0.000003473 0.000022478 5 6 0.000182932 -0.000027970 0.000159005 6 1 0.000014651 -0.000002053 0.000013406 7 6 0.000096265 -0.000029813 0.000097367 8 1 0.000000388 -0.000000548 0.000005793 9 6 0.000115935 -0.000028802 0.000099467 10 6 0.000172826 -0.000029988 0.000141037 11 6 0.000116494 -0.000023231 0.000078849 12 1 0.000014255 -0.000002052 0.000008168 13 1 -0.000002025 -0.000004342 0.000003546 14 6 0.000088880 -0.000031376 0.000076896 15 1 0.000009159 -0.000002999 0.000007091 16 1 0.000003632 -0.000002033 0.000004924 17 16 -0.000746329 0.000120427 -0.000651876 18 8 -0.000226044 0.000019683 -0.000103310 19 8 -0.000497170 0.000142476 -0.000452031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746329 RMS 0.000187790 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 = 0.005553743 at pt 34 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 11.59353 # 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 6 0 0.198913 0.010043 1.832788 2 1 0 -0.288997 0.621876 2.592182 3 6 0 0.030491 -1.325790 1.788074 4 1 0 -0.599012 -1.852467 2.503565 5 6 0 0.699789 -2.126642 0.770016 6 1 0 0.530710 -3.201906 0.787111 7 6 0 1.491541 -1.543716 -0.150498 8 1 0 1.993321 -2.128751 -0.922299 9 6 0 1.717049 -0.087771 -0.183827 10 6 0 1.061248 0.724571 0.875076 11 6 0 1.229214 2.053257 0.981340 12 1 0 0.750289 2.654650 1.740355 13 1 0 1.849232 2.634645 0.314108 14 6 0 2.478428 0.454380 -1.148834 15 1 0 2.675431 1.513116 -1.234081 16 1 0 2.953919 -0.126161 -1.925819 17 16 0 -1.908133 0.223909 -0.749739 18 8 0 -2.044099 1.616624 -0.604803 19 8 0 -1.445459 -0.689751 -1.713695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090447 0.000000 3 C 1.347150 2.131212 0.000000 4 H 2.134379 2.495263 1.088849 0.000000 5 C 2.438399 3.442723 1.458001 2.183404 0.000000 6 H 3.394134 4.307146 2.184481 2.458347 1.088610 7 C 2.831692 3.922040 2.437257 3.392608 1.346855 8 H 3.922352 5.012634 3.441449 4.305005 2.130061 9 C 2.526073 3.497720 2.874989 3.962369 2.470148 10 C 1.473562 2.186815 2.469819 3.471249 2.875954 11 C 2.441558 2.636025 3.675012 4.573211 4.218590 12 H 2.703055 2.436779 4.045279 4.766257 4.879023 13 H 3.452314 3.716568 4.600591 5.560737 4.919240 14 C 3.779378 4.656383 4.217443 5.303980 3.675217 15 H 4.218774 4.921629 4.918182 6.001594 4.600805 16 H 4.662160 5.611453 4.876325 5.934888 4.043581 17 S 3.339885 3.734758 3.549693 4.075430 3.825704 18 O 3.681583 3.780294 4.322913 4.876969 4.840568 19 O 3.971298 4.647402 3.852967 4.455745 3.582676 6 7 8 9 10 6 H 0.000000 7 C 2.133518 0.000000 8 H 2.492584 1.090745 0.000000 9 C 3.471016 1.473683 2.187982 0.000000 10 C 3.963134 2.526278 3.498680 1.487028 0.000000 11 C 5.304937 3.779958 4.657992 2.485879 1.343469 12 H 5.937687 4.663803 5.613891 3.486829 2.137898 13 H 6.002296 4.219301 4.923353 2.770733 2.141024 14 C 4.572736 2.441928 2.638032 1.343452 2.485481 15 H 5.560258 3.452531 3.718289 2.141114 2.770547 16 H 4.763626 2.701810 2.437246 2.136787 3.485823 17 S 4.477284 3.878321 4.559181 3.682302 3.421682 18 O 5.637845 4.763916 5.516285 4.150713 3.553728 19 O 4.058349 3.434939 3.810805 3.564314 3.871127 11 12 13 14 15 11 C 0.000000 12 H 1.080346 0.000000 13 H 1.080570 1.800626 0.000000 14 C 2.941867 4.021824 2.699934 0.000000 15 H 2.700256 3.722437 2.082624 1.080277 0.000000 16 H 4.021945 5.101934 3.722856 1.080197 1.800913 17 S 4.023195 4.379072 4.589249 4.410704 4.785990 18 O 3.663479 3.792871 4.127807 4.701067 4.762422 19 O 4.684141 5.285526 5.100841 4.126136 4.697274 16 17 18 19 16 H 0.000000 17 S 5.014506 0.000000 18 O 5.455509 1.406822 0.000000 19 O 4.440401 1.406432 2.628189 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): 1.1984590 0.7883151 0.7214105 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 331.4675547787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000546 -0.000108 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124674549117E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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=9.88D-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 6 0.000287414 -0.000035870 0.000223571 2 1 0.000034175 -0.000005550 0.000021075 3 6 0.000278463 -0.000045821 0.000225694 4 1 0.000032909 -0.000003020 0.000021026 5 6 0.000161377 -0.000021985 0.000145217 6 1 0.000012225 -0.000001413 0.000012014 7 6 0.000073974 -0.000025849 0.000084365 8 1 -0.000002600 0.000000501 0.000005173 9 6 0.000103109 -0.000025818 0.000092549 10 6 0.000161734 -0.000026837 0.000135430 11 6 0.000107242 -0.000020783 0.000073839 12 1 0.000013773 -0.000001906 0.000007589 13 1 -0.000003414 -0.000004701 0.000003785 14 6 0.000083316 -0.000028713 0.000074103 15 1 0.000009309 -0.000003081 0.000007285 16 1 0.000002944 -0.000001646 0.000004765 17 16 -0.000679696 0.000104276 -0.000609135 18 8 -0.000215842 0.000013836 -0.000102996 19 8 -0.000460415 0.000134381 -0.000425348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679696 RMS 0.000174582 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 = 0.006750498 at pt 51 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 11.89864 # 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 6 0 0.211578 0.008209 1.843020 2 1 0 -0.272521 0.619629 2.605160 3 6 0 0.042639 -1.327525 1.798273 4 1 0 -0.583234 -1.854556 2.516662 5 6 0 0.706580 -2.127824 0.776269 6 1 0 0.536864 -3.202998 0.793155 7 6 0 1.494658 -1.544618 -0.147197 8 1 0 1.992697 -2.129303 -0.921685 9 6 0 1.721471 -0.088879 -0.179857 10 6 0 1.068443 0.723318 0.880864 11 6 0 1.233819 2.052525 0.984645 12 1 0 0.757001 2.653799 1.745064 13 1 0 1.849433 2.634486 0.313845 14 6 0 2.482085 0.453134 -1.145553 15 1 0 2.680463 1.511673 -1.230057 16 1 0 2.955658 -0.127313 -1.923772 17 16 0 -1.919139 0.225371 -0.759683 18 8 0 -2.051352 1.617657 -0.608167 19 8 0 -1.460412 -0.685604 -1.727938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090434 0.000000 3 C 1.347119 2.131151 0.000000 4 H 2.134342 2.495189 1.088836 0.000000 5 C 2.438364 3.442670 1.458008 2.183406 0.000000 6 H 3.394095 4.307081 2.184472 2.458331 1.088618 7 C 2.831701 3.922036 2.437282 3.392616 1.346843 8 H 3.922364 5.012632 3.441474 4.305014 2.130059 9 C 2.526110 3.497758 2.875016 3.962385 2.470117 10 C 1.473547 2.186809 2.469791 3.471211 2.875916 11 C 2.441519 2.635967 3.675002 4.573188 4.218616 12 H 2.703003 2.436704 4.045255 4.766221 4.879039 13 H 3.452285 3.716512 4.600604 5.560735 4.919303 14 C 3.779514 4.656547 4.217553 5.304097 3.675209 15 H 4.218957 4.921865 4.918327 6.001760 4.600815 16 H 4.662302 5.611621 4.876454 5.935030 4.043590 17 S 3.370635 3.766824 3.578155 4.104287 3.845916 18 O 3.703983 3.806017 4.341641 4.896549 4.852986 19 O 4.003582 4.678724 3.886565 4.489156 3.612050 6 7 8 9 10 6 H 0.000000 7 C 2.133508 0.000000 8 H 2.492579 1.090748 0.000000 9 C 3.470992 1.473665 2.187968 0.000000 10 C 3.963108 2.526283 3.498696 1.487023 0.000000 11 C 5.304992 3.780019 4.658077 2.485856 1.343470 12 H 5.937732 4.663851 5.613961 3.486804 2.137895 13 H 6.002399 4.219400 4.923489 2.770709 2.141032 14 C 4.572721 2.441872 2.637915 1.343459 2.485508 15 H 5.560263 3.452482 3.718174 2.141110 2.770578 16 H 4.763623 2.701758 2.437096 2.136805 3.485848 17 S 4.494104 3.893843 4.568720 3.699864 3.444560 18 O 5.648122 4.773538 5.521987 4.162920 3.570738 19 O 4.084397 3.459637 3.828613 3.588456 3.896924 11 12 13 14 15 11 C 0.000000 12 H 1.080335 0.000000 13 H 1.080570 1.800603 0.000000 14 C 2.941762 4.021755 2.699701 0.000000 15 H 2.700038 3.722299 2.082055 1.080277 0.000000 16 H 4.021854 5.101866 3.722659 1.080191 1.800901 17 S 4.040089 4.396903 4.599830 4.423974 4.799184 18 O 3.676752 3.807642 4.135236 4.711364 4.773683 19 O 4.702588 5.303798 5.113409 4.144777 4.714101 16 17 18 19 16 H 0.000000 17 S 5.024255 0.000000 18 O 5.463139 1.406733 0.000000 19 O 4.455527 1.406350 2.628328 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): 1.1967856 0.7807078 0.7157556 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 331.0417536952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125581479665E-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=1.87D-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=9.79D-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 6 0.000277242 -0.000032317 0.000215511 2 1 0.000034295 -0.000005853 0.000019607 3 6 0.000265392 -0.000043069 0.000214869 4 1 0.000032404 -0.000002591 0.000019434 5 6 0.000141815 -0.000016409 0.000132793 6 1 0.000010052 -0.000000751 0.000010825 7 6 0.000054333 -0.000022345 0.000073116 8 1 -0.000005281 0.000001589 0.000004907 9 6 0.000091339 -0.000023222 0.000086073 10 6 0.000150856 -0.000023954 0.000129789 11 6 0.000098218 -0.000018643 0.000068871 12 1 0.000013265 -0.000001786 0.000006962 13 1 -0.000004742 -0.000005118 0.000004115 14 6 0.000077910 -0.000026286 0.000071230 15 1 0.000009336 -0.000003274 0.000007396 16 1 0.000002319 -0.000001269 0.000004642 17 16 -0.000614247 0.000088942 -0.000567800 18 8 -0.000206523 0.000009076 -0.000102015 19 8 -0.000427983 0.000127281 -0.000400326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614247 RMS 0.000162049 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 = 0.008285226 at pt 34 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 12.20375 # 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 6 0 0.224614 0.006391 1.853594 2 1 0 -0.255242 0.617350 2.618765 3 6 0 0.054981 -1.329222 1.808720 4 1 0 -0.566985 -1.856629 2.530203 5 6 0 0.712955 -2.128901 0.782374 6 1 0 0.542328 -3.203946 0.798872 7 6 0 1.497134 -1.545403 -0.144207 8 1 0 1.990950 -2.129684 -0.921702 9 6 0 1.725676 -0.089929 -0.175926 10 6 0 1.075651 0.722110 0.886753 11 6 0 1.238313 2.051853 0.987955 12 1 0 0.763780 2.652996 1.749891 13 1 0 1.849228 2.634410 0.313387 14 6 0 2.485735 0.451900 -1.142172 15 1 0 2.685854 1.510190 -1.225697 16 1 0 2.957222 -0.128439 -1.921728 17 16 0 -1.929763 0.226724 -0.769566 18 8 0 -2.058785 1.618528 -0.611728 19 8 0 -1.475294 -0.681445 -1.742352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090422 0.000000 3 C 1.347089 2.131092 0.000000 4 H 2.134308 2.495115 1.088824 0.000000 5 C 2.438332 3.442620 1.458013 2.183411 0.000000 6 H 3.394060 4.307021 2.184466 2.458321 1.088626 7 C 2.831709 3.922032 2.437306 3.392626 1.346833 8 H 3.922375 5.012632 3.441500 4.305024 2.130058 9 C 2.526146 3.497796 2.875046 3.962405 2.470091 10 C 1.473533 2.186806 2.469768 3.471178 2.875884 11 C 2.441482 2.635916 3.674996 4.573168 4.218646 12 H 2.702956 2.436638 4.045233 4.766187 4.879058 13 H 3.452259 3.716463 4.600622 5.560736 4.919370 14 C 3.779651 4.656713 4.217668 5.304219 3.675209 15 H 4.219140 4.922103 4.918479 6.001934 4.600833 16 H 4.662444 5.611792 4.876590 5.935180 4.043606 17 S 3.401595 3.799657 3.606623 4.133521 3.865417 18 O 3.727024 3.832912 4.360711 4.916697 4.865109 19 O 4.036537 4.711130 3.920647 4.523363 3.641127 6 7 8 9 10 6 H 0.000000 7 C 2.133499 0.000000 8 H 2.492573 1.090751 0.000000 9 C 3.470972 1.473650 2.187956 0.000000 10 C 3.963089 2.526290 3.498715 1.487019 0.000000 11 C 5.305051 3.780083 4.658165 2.485834 1.343472 12 H 5.937781 4.663900 5.614034 3.486782 2.137894 13 H 6.002506 4.219502 4.923629 2.770688 2.141042 14 C 4.572712 2.441820 2.637801 1.343465 2.485535 15 H 5.560275 3.452437 3.718062 2.141107 2.770607 16 H 4.763625 2.701708 2.436948 2.136823 3.485873 17 S 4.510070 3.908341 4.576876 3.716841 3.467177 18 O 5.657900 4.782634 5.526801 4.175031 3.587994 19 O 4.109943 3.483651 3.845220 3.612450 3.922944 11 12 13 14 15 11 C 0.000000 12 H 1.080325 0.000000 13 H 1.080570 1.800579 0.000000 14 C 2.941657 4.021688 2.699471 0.000000 15 H 2.699820 3.722163 2.081489 1.080278 0.000000 16 H 4.021763 5.101799 3.722463 1.080186 1.800890 17 S 4.056683 4.414706 4.609828 4.436909 4.812407 18 O 3.690204 3.822857 4.142514 4.721763 4.785424 19 O 4.721140 5.322378 5.125759 4.163465 4.731316 16 17 18 19 16 H 0.000000 17 S 5.033512 0.000000 18 O 5.470678 1.406654 0.000000 19 O 4.470481 1.406281 2.628430 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): 1.1951344 0.7732533 0.7102003 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 330.6216108753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126428370841E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.88D-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=9.70D-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 6 0.000266615 -0.000028989 0.000206761 2 1 0.000034303 -0.000006214 0.000017905 3 6 0.000252506 -0.000040667 0.000203631 4 1 0.000031874 -0.000002178 0.000017717 5 6 0.000124074 -0.000011214 0.000121568 6 1 0.000008108 -0.000000073 0.000009815 7 6 0.000037117 -0.000019249 0.000063422 8 1 -0.000007674 0.000002706 0.000004974 9 6 0.000080562 -0.000020978 0.000079997 10 6 0.000140201 -0.000021311 0.000124113 11 6 0.000089430 -0.000016801 0.000063944 12 1 0.000012734 -0.000001687 0.000006299 13 1 -0.000006007 -0.000005586 0.000004525 14 6 0.000072653 -0.000024080 0.000068277 15 1 0.000009252 -0.000003563 0.000007433 16 1 0.000001759 -0.000000904 0.000004547 17 16 -0.000550337 0.000074384 -0.000527977 18 8 -0.000197961 0.000005284 -0.000100464 19 8 -0.000399212 0.000121120 -0.000376487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550337 RMS 0.000150158 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 = 0.010190245 at pt 51 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 12.50885 # 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 6 0 0.237997 0.004587 1.864482 2 1 0 -0.237191 0.615036 2.632952 3 6 0 0.067501 -1.330882 1.819394 4 1 0 -0.550284 -1.858688 2.544153 5 6 0 0.718920 -2.129877 0.788337 6 1 0 0.547116 -3.204751 0.804282 7 6 0 1.498982 -1.546072 -0.141507 8 1 0 1.988112 -2.129895 -0.922307 9 6 0 1.729663 -0.090924 -0.172035 10 6 0 1.082860 0.720947 0.892731 11 6 0 1.242674 2.051238 0.991260 12 1 0 0.770592 2.652239 1.754815 13 1 0 1.848599 2.634414 0.312738 14 6 0 2.489370 0.450675 -1.138695 15 1 0 2.691584 1.508662 -1.221018 16 1 0 2.958616 -0.129547 -1.919684 17 16 0 -1.939942 0.227973 -0.779359 18 8 0 -2.066420 1.619241 -0.615484 19 8 0 -1.490158 -0.677269 -1.756958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090412 0.000000 3 C 1.347063 2.131035 0.000000 4 H 2.134276 2.495040 1.088813 0.000000 5 C 2.438301 3.442572 1.458019 2.183418 0.000000 6 H 3.394028 4.306965 2.184461 2.458317 1.088635 7 C 2.831717 3.922029 2.437330 3.392637 1.346823 8 H 3.922386 5.012633 3.441525 4.305038 2.130059 9 C 2.526181 3.497834 2.875077 3.962427 2.470069 10 C 1.473521 2.186805 2.469749 3.471148 2.875856 11 C 2.441449 2.635873 3.674993 4.573150 4.218674 12 H 2.702915 2.436585 4.045215 4.766155 4.879076 13 H 3.452237 3.716423 4.600641 5.560739 4.919434 14 C 3.779781 4.656873 4.217781 5.304340 3.675213 15 H 4.219318 4.922334 4.918630 6.002105 4.600855 16 H 4.662582 5.611958 4.876725 5.935330 4.043628 17 S 3.432669 3.833151 3.635021 4.163056 3.884157 18 O 3.750690 3.860937 4.380123 4.937404 4.876958 19 O 4.070170 4.744606 3.955225 4.558363 3.669962 6 7 8 9 10 6 H 0.000000 7 C 2.133490 0.000000 8 H 2.492568 1.090755 0.000000 9 C 3.470955 1.473636 2.187946 0.000000 10 C 3.963073 2.526298 3.498735 1.487016 0.000000 11 C 5.305109 3.780145 4.658250 2.485814 1.343474 12 H 5.937827 4.663947 5.614103 3.486762 2.137893 13 H 6.002610 4.219602 4.923763 2.770671 2.141052 14 C 4.572707 2.441772 2.637694 1.343471 2.485560 15 H 5.560291 3.452397 3.717956 2.141105 2.770636 16 H 4.763633 2.701664 2.436808 2.136842 3.485897 17 S 4.525149 3.921771 4.583622 3.733167 3.489447 18 O 5.667204 4.791237 5.530768 4.187070 3.605497 19 O 4.135045 3.507058 3.860716 3.636348 3.949213 11 12 13 14 15 11 C 0.000000 12 H 1.080315 0.000000 13 H 1.080570 1.800556 0.000000 14 C 2.941557 4.021626 2.699252 0.000000 15 H 2.699611 3.722037 2.080949 1.080279 0.000000 16 H 4.021675 5.101737 3.722274 1.080182 1.800880 17 S 4.072890 4.432392 4.619164 4.449440 4.825583 18 O 3.703829 3.838494 4.149644 4.732284 4.797656 19 O 4.739813 5.341270 5.137916 4.182242 4.748946 16 17 18 19 16 H 0.000000 17 S 5.042224 0.000000 18 O 5.478155 1.406583 0.000000 19 O 4.485317 1.406225 2.628498 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): 1.1935146 0.7659553 0.7047472 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 330.2072920465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127218498315E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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=1.87D-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=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-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 6 0.000255624 -0.000025870 0.000197431 2 1 0.000034214 -0.000006626 0.000016003 3 6 0.000239823 -0.000038587 0.000192057 4 1 0.000031318 -0.000001788 0.000015898 5 6 0.000107997 -0.000006381 0.000111418 6 1 0.000006379 0.000000617 0.000008963 7 6 0.000022119 -0.000016516 0.000055109 8 1 -0.000009792 0.000003839 0.000005316 9 6 0.000070706 -0.000019054 0.000074274 10 6 0.000129805 -0.000018888 0.000118439 11 6 0.000080899 -0.000015244 0.000059076 12 1 0.000012181 -0.000001607 0.000005602 13 1 -0.000007209 -0.000006101 0.000005007 14 6 0.000067560 -0.000022078 0.000065264 15 1 0.000009073 -0.000003936 0.000007408 16 1 0.000001253 -0.000000551 0.000004473 17 16 -0.000488429 0.000060598 -0.000489874 18 8 -0.000190014 0.000002316 -0.000098440 19 8 -0.000373507 0.000115856 -0.000353424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489874 RMS 0.000138904 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 = 0.012502884 at pt 51 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 12.81396 # 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 6 0 0.251708 0.002795 1.875659 2 1 0 -0.218399 0.612688 2.647675 3 6 0 0.080187 -1.332508 1.830274 4 1 0 -0.533154 -1.860739 2.558477 5 6 0 0.724481 -2.130752 0.794163 6 1 0 0.551241 -3.205415 0.809402 7 6 0 1.500216 -1.546628 -0.139081 8 1 0 1.984216 -2.129939 -0.923459 9 6 0 1.733430 -0.091867 -0.168184 10 6 0 1.090052 0.719827 0.898788 11 6 0 1.246880 2.050677 0.994551 12 1 0 0.777405 2.651528 1.759816 13 1 0 1.847526 2.634494 0.311897 14 6 0 2.492984 0.449454 -1.135126 15 1 0 2.697633 1.507083 -1.216038 16 1 0 2.959842 -0.130641 -1.917636 17 16 0 -1.949617 0.229121 -0.789039 18 8 0 -2.074281 1.619802 -0.619429 19 8 0 -1.505048 -0.673071 -1.771767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090403 0.000000 3 C 1.347039 2.130982 0.000000 4 H 2.134246 2.494968 1.088804 0.000000 5 C 2.438272 3.442527 1.458024 2.183427 0.000000 6 H 3.394000 4.306914 2.184457 2.458318 1.088644 7 C 2.831724 3.922027 2.437353 3.392650 1.346815 8 H 3.922398 5.012636 3.441551 4.305055 2.130061 9 C 2.526213 3.497870 2.875106 3.962447 2.470049 10 C 1.473510 2.186808 2.469731 3.471121 2.875829 11 C 2.441421 2.635844 3.674989 4.573134 4.218697 12 H 2.702880 2.436553 4.045197 4.766128 4.879087 13 H 3.452220 3.716397 4.600659 5.560744 4.919490 14 C 3.779901 4.657020 4.217888 5.304452 3.675218 15 H 4.219481 4.922546 4.918772 6.002263 4.600879 16 H 4.662711 5.612113 4.876856 5.935473 4.043654 17 S 3.463766 3.867201 3.663276 4.192820 3.902093 18 O 3.774970 3.890057 4.399876 4.958661 4.888555 19 O 4.104474 4.779133 3.990305 4.594142 3.698599 6 7 8 9 10 6 H 0.000000 7 C 2.133483 0.000000 8 H 2.492564 1.090760 0.000000 9 C 3.470941 1.473623 2.187938 0.000000 10 C 3.963058 2.526306 3.498754 1.487014 0.000000 11 C 5.305157 3.780199 4.658323 2.485795 1.343476 12 H 5.937863 4.663988 5.614160 3.486744 2.137893 13 H 6.002700 4.219691 4.923882 2.770657 2.141065 14 C 4.572705 2.441729 2.637597 1.343477 2.485584 15 H 5.560310 3.452361 3.717862 2.141104 2.770663 16 H 4.763646 2.701626 2.436683 2.136860 3.485921 17 S 4.539311 3.934091 4.588930 3.748777 3.511288 18 O 5.676059 4.799379 5.533931 4.199059 3.623250 19 O 4.159751 3.529926 3.875185 3.660194 3.975748 11 12 13 14 15 11 C 0.000000 12 H 1.080306 0.000000 13 H 1.080571 1.800533 0.000000 14 C 2.941465 4.021571 2.699054 0.000000 15 H 2.699422 3.721927 2.080462 1.080281 0.000000 16 H 4.021593 5.101681 3.722101 1.080179 1.800870 17 S 4.088624 4.449873 4.627761 4.461505 4.838641 18 O 3.717618 3.854527 4.156625 4.742949 4.810385 19 O 4.758615 5.360469 5.149893 4.201147 4.767015 16 17 18 19 16 H 0.000000 17 S 5.050340 0.000000 18 O 5.485597 1.406522 0.000000 19 O 4.500083 1.406181 2.628531 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): 1.1919354 0.7588174 0.6993988 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 329.7989923799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127954925321E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-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=1.46D-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=4.84D-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=9.53D-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 6 0.000244413 -0.000022964 0.000187671 2 1 0.000034037 -0.000007084 0.000013933 3 6 0.000227378 -0.000036803 0.000180237 4 1 0.000030741 -0.000001419 0.000013997 5 6 0.000093458 -0.000001891 0.000102244 6 1 0.000004843 0.000001313 0.000008252 7 6 0.000009134 -0.000014111 0.000048010 8 1 -0.000011655 0.000004980 0.000005891 9 6 0.000061719 -0.000017418 0.000068879 10 6 0.000119699 -0.000016656 0.000112805 11 6 0.000072650 -0.000013963 0.000054278 12 1 0.000011614 -0.000001543 0.000004888 13 1 -0.000008351 -0.000006660 0.000005554 14 6 0.000062638 -0.000020263 0.000062215 15 1 0.000008807 -0.000004380 0.000007324 16 1 0.000000801 -0.000000213 0.000004417 17 16 -0.000429008 0.000047635 -0.000453761 18 8 -0.000182562 0.000000010 -0.000096021 19 8 -0.000350355 0.000111430 -0.000330816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453761 RMS 0.000128302 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 = 0.015262388 at pt 51 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.11906 # 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 6 0 0.265729 0.001012 1.887098 2 1 0 -0.198895 0.610301 2.662891 3 6 0 0.093025 -1.334103 1.841339 4 1 0 -0.515615 -1.862785 2.573138 5 6 0 0.729641 -2.131530 0.799859 6 1 0 0.554715 -3.205941 0.814249 7 6 0 1.500850 -1.547073 -0.136912 8 1 0 1.979295 -2.129817 -0.925118 9 6 0 1.736978 -0.092761 -0.164372 10 6 0 1.097216 0.718747 0.904910 11 6 0 1.250905 2.050167 0.997816 12 1 0 0.784183 2.650860 1.764875 13 1 0 1.845989 2.634645 0.310867 14 6 0 2.496572 0.448232 -1.131473 15 1 0 2.703981 1.505447 -1.210776 16 1 0 2.960903 -0.131728 -1.915581 17 16 0 -1.958734 0.230172 -0.798585 18 8 0 -2.082388 1.620218 -0.623559 19 8 0 -1.520002 -0.668847 -1.786781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090396 0.000000 3 C 1.347017 2.130932 0.000000 4 H 2.134219 2.494899 1.088796 0.000000 5 C 2.438245 3.442485 1.458030 2.183439 0.000000 6 H 3.393975 4.306867 2.184456 2.458325 1.088653 7 C 2.831732 3.922026 2.437376 3.392665 1.346808 8 H 3.922409 5.012640 3.441578 4.305075 2.130066 9 C 2.526241 3.497901 2.875133 3.962464 2.470030 10 C 1.473501 2.186815 2.469715 3.471097 2.875800 11 C 2.441399 2.635832 3.674984 4.573120 4.218708 12 H 2.702855 2.436546 4.045180 4.766105 4.879087 13 H 3.452209 3.716387 4.600673 5.560748 4.919530 14 C 3.780005 4.657146 4.217982 5.304546 3.675223 15 H 4.219622 4.922730 4.918896 6.002398 4.600899 16 H 4.662826 5.612249 4.876975 5.935599 4.043681 17 S 3.494802 3.901710 3.691323 4.222745 3.919186 18 O 3.799853 3.920234 4.419973 4.980458 4.899923 19 O 4.139436 4.814678 4.025876 4.630678 3.727069 6 7 8 9 10 6 H 0.000000 7 C 2.133477 0.000000 8 H 2.492563 1.090765 0.000000 9 C 3.470927 1.473613 2.187932 0.000000 10 C 3.963042 2.526312 3.498769 1.487012 0.000000 11 C 5.305191 3.780240 4.658378 2.485777 1.343477 12 H 5.937884 4.664016 5.614199 3.486728 2.137894 13 H 6.002768 4.219762 4.923974 2.770646 2.141078 14 C 4.572704 2.441691 2.637516 1.343481 2.485606 15 H 5.560328 3.452330 3.717783 2.141103 2.770689 16 H 4.763665 2.701596 2.436582 2.136877 3.485945 17 S 4.552530 3.945267 4.592780 3.763614 3.532623 18 O 5.684489 4.807094 5.536331 4.211021 3.641256 19 O 4.184096 3.552308 3.888698 3.684019 4.002555 11 12 13 14 15 11 C 0.000000 12 H 1.080297 0.000000 13 H 1.080573 1.800509 0.000000 14 C 2.941386 4.021527 2.698890 0.000000 15 H 2.699264 3.721840 2.080057 1.080283 0.000000 16 H 4.021522 5.101634 3.721952 1.080177 1.800861 17 S 4.103805 4.467063 4.635546 4.473043 4.851509 18 O 3.731562 3.870926 4.163455 4.753778 4.823621 19 O 4.777545 5.379961 5.161693 4.220208 4.785537 16 17 18 19 16 H 0.000000 17 S 5.057814 0.000000 18 O 5.493034 1.406468 0.000000 19 O 4.514819 1.406148 2.628532 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): 1.1904068 0.7518429 0.6941571 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 329.3969458211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128640605460E-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=9.45D-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 6 0.000233113 -0.000020260 0.000177620 2 1 0.000033789 -0.000007583 0.000011722 3 6 0.000215245 -0.000035298 0.000168302 4 1 0.000030149 -0.000001072 0.000012036 5 6 0.000080345 0.000002270 0.000093951 6 1 0.000003482 0.000002014 0.000007664 7 6 -0.000002036 -0.000011995 0.000041978 8 1 -0.000013282 0.000006119 0.000006661 9 6 0.000053547 -0.000016042 0.000063794 10 6 0.000109939 -0.000014604 0.000107267 11 6 0.000064713 -0.000012949 0.000049577 12 1 0.000011039 -0.000001494 0.000004163 13 1 -0.000009438 -0.000007262 0.000006161 14 6 0.000057901 -0.000018614 0.000059151 15 1 0.000008468 -0.000004885 0.000007196 16 1 0.000000397 0.000000112 0.000004374 17 16 -0.000372591 0.000035586 -0.000419922 18 8 -0.000175477 -0.000001817 -0.000093283 19 8 -0.000329302 0.000107773 -0.000308413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419922 RMS 0.000118375 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 = 0.018512045 at pt 51 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.42417 # 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 6 0 0.280043 -0.000766 1.898772 2 1 0 -0.178704 0.607870 2.678557 3 6 0 0.106002 -1.335673 1.852566 4 1 0 -0.497685 -1.864834 2.588101 5 6 0 0.734406 -2.132213 0.805426 6 1 0 0.557551 -3.206331 0.818839 7 6 0 1.500896 -1.547408 -0.134984 8 1 0 1.973377 -2.129527 -0.927247 9 6 0 1.740303 -0.093608 -0.160602 10 6 0 1.104335 0.717705 0.911088 11 6 0 1.254727 2.049705 1.001044 12 1 0 0.790892 2.650233 1.769973 13 1 0 1.843964 2.634862 0.309647 14 6 0 2.500127 0.447004 -1.127741 15 1 0 2.710609 1.503747 -1.205248 16 1 0 2.961804 -0.132812 -1.913519 17 16 0 -1.967247 0.231133 -0.807979 18 8 0 -2.090759 1.620496 -0.627870 19 8 0 -1.535043 -0.664595 -1.801992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090390 0.000000 3 C 1.346997 2.130886 0.000000 4 H 2.134194 2.494834 1.088789 0.000000 5 C 2.438221 3.442448 1.458037 2.183454 0.000000 6 H 3.393952 4.306826 2.184456 2.458338 1.088662 7 C 2.831740 3.922027 2.437400 3.392680 1.346802 8 H 3.922422 5.012646 3.441607 4.305100 2.130073 9 C 2.526263 3.497926 2.875154 3.962474 2.470010 10 C 1.473493 2.186825 2.469699 3.471074 2.875769 11 C 2.441384 2.635841 3.674975 4.573107 4.218702 12 H 2.702841 2.436573 4.045162 4.766088 4.879071 13 H 3.452203 3.716399 4.600681 5.560750 4.919545 14 C 3.780086 4.657243 4.218056 5.304616 3.675223 15 H 4.219734 4.922872 4.918995 6.002498 4.600913 16 H 4.662922 5.612358 4.877077 5.935701 4.043708 17 S 3.525704 3.936591 3.719105 4.252770 3.935404 18 O 3.825325 3.951434 4.440412 5.002787 4.911081 19 O 4.175029 4.851200 4.061917 4.667934 3.755387 6 7 8 9 10 6 H 0.000000 7 C 2.133472 0.000000 8 H 2.492566 1.090771 0.000000 9 C 3.470915 1.473603 2.187929 0.000000 10 C 3.963021 2.526314 3.498777 1.487012 0.000000 11 C 5.305202 3.780262 4.658406 2.485759 1.343478 12 H 5.937881 4.664028 5.614211 3.486713 2.137894 13 H 6.002805 4.219808 4.924029 2.770637 2.141092 14 C 4.572704 2.441661 2.637456 1.343484 2.485625 15 H 5.560343 3.452306 3.717725 2.141103 2.770713 16 H 4.763689 2.701578 2.436513 2.136894 3.485968 17 S 4.564789 3.955268 4.595157 3.777629 3.553387 18 O 5.692519 4.814410 5.538006 4.222976 3.659515 19 O 4.208102 3.574242 3.901310 3.707840 4.029625 11 12 13 14 15 11 C 0.000000 12 H 1.080290 0.000000 13 H 1.080574 1.800486 0.000000 14 C 2.941326 4.021498 2.698769 0.000000 15 H 2.699146 3.721785 2.079760 1.080285 0.000000 16 H 4.021464 5.101598 3.721834 1.080175 1.800852 17 S 4.118360 4.483883 4.642449 4.484002 4.864125 18 O 3.745645 3.887662 4.170123 4.764786 4.837368 19 O 4.796588 5.399721 5.173309 4.239441 4.804516 16 17 18 19 16 H 0.000000 17 S 5.064605 0.000000 18 O 5.500489 1.406423 0.000000 19 O 4.529555 1.406126 2.628502 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): 1.1889385 0.7450351 0.6890242 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 329.0014342456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000493 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129278439619E-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=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.88D-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=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-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 6 0.000221861 -0.000017757 0.000167419 2 1 0.000033491 -0.000008118 0.000009401 3 6 0.000203506 -0.000034062 0.000156358 4 1 0.000029554 -0.000000749 0.000010036 5 6 0.000068553 0.000006128 0.000086485 6 1 0.000002285 0.000002715 0.000007188 7 6 -0.000011574 -0.000010139 0.000036866 8 1 -0.000014695 0.000007253 0.000007594 9 6 0.000046135 -0.000014897 0.000059002 10 6 0.000100559 -0.000012709 0.000101869 11 6 0.000057124 -0.000012192 0.000045005 12 1 0.000010463 -0.000001457 0.000003435 13 1 -0.000010470 -0.000007907 0.000006825 14 6 0.000053362 -0.000017119 0.000056104 15 1 0.000008072 -0.000005439 0.000007030 16 1 0.000000038 0.000000422 0.000004341 17 16 -0.000319672 0.000024593 -0.000388608 18 8 -0.000168652 -0.000003358 -0.000090288 19 8 -0.000309941 0.000104790 -0.000286060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388608 RMS 0.000109147 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 = 0.022298160 at pt 101 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.72927 # 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 6 0 0.294633 -0.002545 1.910659 2 1 0 -0.157849 0.605390 2.694633 3 6 0 0.119109 -1.337221 1.863936 4 1 0 -0.479379 -1.866893 2.603332 5 6 0 0.738779 -2.132804 0.810868 6 1 0 0.559760 -3.206585 0.823184 7 6 0 1.500367 -1.547635 -0.133284 8 1 0 1.966492 -2.129070 -0.929811 9 6 0 1.743405 -0.094412 -0.156875 10 6 0 1.111398 0.716698 0.917308 11 6 0 1.258318 2.049287 1.004226 12 1 0 0.797496 2.649642 1.775089 13 1 0 1.841428 2.635141 0.308235 14 6 0 2.503641 0.445765 -1.123935 15 1 0 2.717496 1.501976 -1.199473 16 1 0 2.962545 -0.133898 -1.911448 17 16 0 -1.975120 0.232012 -0.817210 18 8 0 -2.099409 1.620644 -0.632354 19 8 0 -1.550187 -0.660317 -1.817379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090385 0.000000 3 C 1.346979 2.130845 0.000000 4 H 2.134172 2.494775 1.088783 0.000000 5 C 2.438198 3.442414 1.458045 2.183471 0.000000 6 H 3.393931 4.306790 2.184459 2.458356 1.088672 7 C 2.831749 3.922029 2.437424 3.392696 1.346797 8 H 3.922435 5.012653 3.441638 4.305128 2.130084 9 C 2.526277 3.497941 2.875168 3.962475 2.469988 10 C 1.473486 2.186838 2.469681 3.471051 2.875732 11 C 2.441377 2.635877 3.674961 4.573096 4.218672 12 H 2.702840 2.436640 4.045142 4.766077 4.879032 13 H 3.452205 3.716436 4.600679 5.560749 4.919530 14 C 3.780140 4.657303 4.218105 5.304651 3.675217 15 H 4.219807 4.922961 4.919058 6.002552 4.600915 16 H 4.662993 5.612432 4.877155 5.935769 4.043732 17 S 3.556412 3.971766 3.746576 4.282844 3.950727 18 O 3.851376 3.983621 4.461193 5.025642 4.922050 19 O 4.211210 4.888647 4.098392 4.705862 3.783552 6 7 8 9 10 6 H 0.000000 7 C 2.133468 0.000000 8 H 2.492574 1.090777 0.000000 9 C 3.470901 1.473595 2.187929 0.000000 10 C 3.962994 2.526311 3.498776 1.487012 0.000000 11 C 5.305182 3.780261 4.658399 2.485742 1.343478 12 H 5.937848 4.664017 5.614190 3.486698 2.137895 13 H 6.002800 4.219820 4.924034 2.770631 2.141106 14 C 4.572703 2.441638 2.637422 1.343486 2.485643 15 H 5.560353 3.452288 3.717691 2.141102 2.770736 16 H 4.763717 2.701571 2.436482 2.136910 3.485989 17 S 4.576075 3.964078 4.596052 3.790782 3.573524 18 O 5.700168 4.821354 5.538989 4.234940 3.678023 19 O 4.231776 3.595746 3.913061 3.731658 4.056935 11 12 13 14 15 11 C 0.000000 12 H 1.080284 0.000000 13 H 1.080576 1.800463 0.000000 14 C 2.941289 4.021486 2.698704 0.000000 15 H 2.699081 3.721768 2.079601 1.080288 0.000000 16 H 4.021423 5.101577 3.721756 1.080175 1.800844 17 S 4.132221 4.500261 4.648408 4.494338 4.876432 18 O 3.759849 3.904699 4.176614 4.775988 4.851627 19 O 4.815715 5.419711 5.184721 4.258850 4.823945 16 17 18 19 16 H 0.000000 17 S 5.070679 0.000000 18 O 5.507983 1.406385 0.000000 19 O 4.544306 1.406114 2.628443 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): 1.1875406 0.7383967 0.6840020 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 328.6127811666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000482 -0.000078 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129871292581E-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=9.31D-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 6 0.000210793 -0.000015442 0.000157194 2 1 0.000033153 -0.000008687 0.000006994 3 6 0.000192226 -0.000033076 0.000144516 4 1 0.000028966 -0.000000448 0.000008015 5 6 0.000057999 0.000009699 0.000079773 6 1 0.000001239 0.000003415 0.000006810 7 6 -0.000019656 -0.000008522 0.000032563 8 1 -0.000015913 0.000008377 0.000008661 9 6 0.000039444 -0.000013962 0.000054487 10 6 0.000091601 -0.000010949 0.000096668 11 6 0.000049920 -0.000011688 0.000040590 12 1 0.000009894 -0.000001430 0.000002714 13 1 -0.000011453 -0.000008595 0.000007541 14 6 0.000049031 -0.000015756 0.000053096 15 1 0.000007623 -0.000006034 0.000006836 16 1 -0.000000279 0.000000720 0.000004315 17 16 -0.000270699 0.000014828 -0.000359994 18 8 -0.000161982 -0.000004803 -0.000087098 19 8 -0.000291909 0.000102352 -0.000263682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359994 RMS 0.000100634 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 = 0.026666533 at pt 67 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.03437 # 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 6 0 0.309488 -0.004330 1.922733 2 1 0 -0.136353 0.602852 2.711078 3 6 0 0.132336 -1.338754 1.875426 4 1 0 -0.460711 -1.868972 2.618797 5 6 0 0.742767 -2.133305 0.816188 6 1 0 0.561354 -3.206708 0.827297 7 6 0 1.499275 -1.547756 -0.131799 8 1 0 1.958665 -2.128444 -0.932780 9 6 0 1.746282 -0.095176 -0.153194 10 6 0 1.118391 0.715723 0.923562 11 6 0 1.261656 2.048909 1.007351 12 1 0 0.803960 2.649083 1.780207 13 1 0 1.838354 2.635476 0.306631 14 6 0 2.507109 0.444512 -1.120064 15 1 0 2.724625 1.500128 -1.193467 16 1 0 2.963128 -0.134990 -1.909369 17 16 0 -1.982328 0.232821 -0.826275 18 8 0 -2.108346 1.620672 -0.637003 19 8 0 -1.565433 -0.656018 -1.832909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090381 0.000000 3 C 1.346963 2.130808 0.000000 4 H 2.134152 2.494723 1.088778 0.000000 5 C 2.438177 3.442385 1.458055 2.183491 0.000000 6 H 3.393913 4.306759 2.184464 2.458379 1.088682 7 C 2.831760 3.922033 2.437448 3.392713 1.346792 8 H 3.922449 5.012662 3.441672 4.305160 2.130098 9 C 2.526283 3.497944 2.875171 3.962463 2.469962 10 C 1.473480 2.186856 2.469661 3.471028 2.875688 11 C 2.441380 2.635943 3.674939 4.573085 4.218614 12 H 2.702853 2.436754 4.045119 4.766073 4.878966 13 H 3.452215 3.716503 4.600665 5.560743 4.919474 14 C 3.780160 4.657318 4.218120 5.304644 3.675202 15 H 4.219832 4.922984 4.919077 6.002546 4.600903 16 H 4.663034 5.612462 4.877203 5.935795 4.043751 17 S 3.586880 4.007171 3.773704 4.312931 3.965145 18 O 3.877989 4.016761 4.482316 5.049015 4.932844 19 O 4.247926 4.926951 4.135250 4.744402 3.811545 6 7 8 9 10 6 H 0.000000 7 C 2.133467 0.000000 8 H 2.492589 1.090783 0.000000 9 C 3.470886 1.473588 2.187931 0.000000 10 C 3.962956 2.526301 3.498764 1.487012 0.000000 11 C 5.305125 3.780228 4.658348 2.485724 1.343477 12 H 5.937776 4.663978 5.614126 3.486684 2.137894 13 H 6.002744 4.219790 4.923977 2.770627 2.141122 14 C 4.572700 2.441625 2.637418 1.343487 2.485658 15 H 5.560354 3.452278 3.717686 2.141102 2.770756 16 H 4.763750 2.701579 2.436500 2.136926 3.486010 17 S 4.586390 3.971689 4.595469 3.803046 3.592991 18 O 5.707457 4.827950 5.539308 4.246924 3.696773 19 O 4.255107 3.616823 3.923969 3.755456 4.084448 11 12 13 14 15 11 C 0.000000 12 H 1.080278 0.000000 13 H 1.080578 1.800439 0.000000 14 C 2.941281 4.021495 2.698706 0.000000 15 H 2.699081 3.721799 2.079611 1.080290 0.000000 16 H 4.021403 5.101573 3.721727 1.080176 1.800836 17 S 4.145334 4.516136 4.653369 4.504017 4.888384 18 O 3.774149 3.921998 4.182907 4.787392 4.866393 19 O 4.834888 5.439883 5.195896 4.278424 4.843805 16 17 18 19 16 H 0.000000 17 S 5.076014 0.000000 18 O 5.515534 1.406355 0.000000 19 O 4.559078 1.406110 2.628357 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): 1.1862229 0.7319301 0.6790916 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 328.2313373047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130421978079E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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=5.93D-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 6 0.000200005 -0.000013308 0.000147050 2 1 0.000032793 -0.000009287 0.000004520 3 6 0.000181477 -0.000032323 0.000132875 4 1 0.000028397 -0.000000169 0.000005986 5 6 0.000048603 0.000013003 0.000073767 6 1 0.000000330 0.000004111 0.000006522 7 6 -0.000026443 -0.000007118 0.000028961 8 1 -0.000016958 0.000009487 0.000009840 9 6 0.000033427 -0.000013211 0.000050242 10 6 0.000083096 -0.000009305 0.000091698 11 6 0.000043140 -0.000011429 0.000036365 12 1 0.000009337 -0.000001413 0.000002007 13 1 -0.000012389 -0.000009325 0.000008312 14 6 0.000044918 -0.000014512 0.000050153 15 1 0.000007135 -0.000006661 0.000006619 16 1 -0.000000560 0.000001004 0.000004292 17 16 -0.000226052 0.000006471 -0.000334125 18 8 -0.000155380 -0.000006310 -0.000083768 19 8 -0.000274875 0.000100295 -0.000241317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334125 RMS 0.000092833 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 = 0.031748616 at pt 287 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.33947 # 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 6 0 0.324595 -0.006128 1.934973 2 1 0 -0.114231 0.600249 2.727856 3 6 0 0.145680 -1.340279 1.887018 4 1 0 -0.441688 -1.871082 2.634465 5 6 0 0.746378 -2.133719 0.821386 6 1 0 0.562347 -3.206700 0.831189 7 6 0 1.497631 -1.547772 -0.130519 8 1 0 1.949919 -2.127647 -0.936125 9 6 0 1.748934 -0.095901 -0.149561 10 6 0 1.125303 0.714774 0.929837 11 6 0 1.264717 2.048564 1.010411 12 1 0 0.810254 2.648550 1.785313 13 1 0 1.834718 2.635860 0.304836 14 6 0 2.510523 0.443240 -1.116133 15 1 0 2.731974 1.498197 -1.187246 16 1 0 2.963555 -0.136092 -1.907284 17 16 0 -1.988858 0.233573 -0.835177 18 8 0 -2.117572 1.620589 -0.641809 19 8 0 -1.580768 -0.651707 -1.848538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090378 0.000000 3 C 1.346948 2.130777 0.000000 4 H 2.134135 2.494679 1.088774 0.000000 5 C 2.438159 3.442362 1.458066 2.183514 0.000000 6 H 3.393895 4.306734 2.184471 2.458407 1.088692 7 C 2.831773 3.922040 2.437474 3.392731 1.346788 8 H 3.922464 5.012673 3.441710 4.305198 2.130116 9 C 2.526278 3.497933 2.875161 3.962435 2.469931 10 C 1.473476 2.186877 2.469636 3.471004 2.875632 11 C 2.441394 2.636045 3.674907 4.573073 4.218519 12 H 2.702884 2.436924 4.045091 4.766078 4.878867 13 H 3.452234 3.716603 4.600634 5.560731 4.919370 14 C 3.780140 4.657277 4.218097 5.304585 3.675175 15 H 4.219801 4.922928 4.919041 6.002470 4.600871 16 H 4.663039 5.612440 4.877214 5.935769 4.043764 17 S 3.617079 4.042757 3.800476 4.343009 3.978667 18 O 3.905150 4.050816 4.503778 5.072901 4.943478 19 O 4.285107 4.966035 4.172426 4.783482 3.839331 6 7 8 9 10 6 H 0.000000 7 C 2.133467 0.000000 8 H 2.492612 1.090789 0.000000 9 C 3.470869 1.473582 2.187937 0.000000 10 C 3.962904 2.526282 3.498738 1.487014 0.000000 11 C 5.305021 3.780160 4.658245 2.485706 1.343475 12 H 5.937657 4.663906 5.614011 3.486670 2.137893 13 H 6.002623 4.219709 4.923846 2.770624 2.141137 14 C 4.572693 2.441622 2.637450 1.343486 2.485670 15 H 5.560344 3.452275 3.717717 2.141100 2.770773 16 H 4.763787 2.701605 2.436575 2.136939 3.486029 17 S 4.595748 3.978108 4.593421 3.814409 3.611762 18 O 5.714403 4.834214 5.538988 4.258934 3.715752 19 O 4.278069 3.637453 3.934038 3.779201 4.112111 11 12 13 14 15 11 C 0.000000 12 H 1.080274 0.000000 13 H 1.080580 1.800416 0.000000 14 C 2.941307 4.021529 2.698786 0.000000 15 H 2.699156 3.721885 2.079821 1.080292 0.000000 16 H 4.021407 5.101588 3.721756 1.080177 1.800829 17 S 4.157660 4.531458 4.657290 4.513017 4.899947 18 O 3.788519 3.939517 4.188975 4.798999 4.881657 19 O 4.854054 5.460179 5.206790 4.298138 4.864066 16 17 18 19 16 H 0.000000 17 S 5.080596 0.000000 18 O 5.523152 1.406332 0.000000 19 O 4.573858 1.406115 2.628247 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): 1.1849950 0.7256364 0.6742935 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 327.8574603347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.chk" B after Tr= 0.000457 -0.000073 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130933224808E-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 6 0.000189585 -0.000011338 0.000137068 2 1 0.000032419 -0.000009911 0.000002001 3 6 0.000171299 -0.000031795 0.000121504 4 1 0.000027854 0.000000092 0.000003959 5 6 0.000040290 0.000016063 0.000068420 6 1 -0.000000451 0.000004804 0.000006313 7 6 -0.000032080 -0.000005907 0.000025973 8 1 -0.000017848 0.000010584 0.000011115 9 6 0.000028030 -0.000012626 0.000046252 10 6 0.000075061 -0.000007768 0.000086997 11 6 0.000036813 -0.000011399 0.000032357 12 1 0.000008801 -0.000001405 0.000001322 13 1 -0.000013276 -0.000010100 0.000009136 14 6 0.000041024 -0.000013370 0.000047286 15 1 0.000006616 -0.000007312 0.000006387 16 1 -0.000000809 0.000001276 0.000004275 17 16 -0.000186019 -0.000000308 -0.000310902 18 8 -0.000148770 -0.000007998 -0.000080365 19 8 -0.000258538 0.000098418 -0.000219099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310902 RMS 0.000085724 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 = 0.037576776 at pt 382 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.64458 # 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 6 0 0.339948 -0.007949 1.947358 2 1 0 -0.091499 0.597569 2.744929 3 6 0 0.159138 -1.341805 1.898695 4 1 0 -0.422314 -1.873234 2.650306 5 6 0 0.749620 -2.134052 0.826466 6 1 0 0.562754 -3.206565 0.834872 7 6 0 1.495448 -1.547685 -0.129433 8 1 0 1.940280 -2.126676 -0.939820 9 6 0 1.751359 -0.096593 -0.145979 10 6 0 1.132124 0.713848 0.936125 11 6 0 1.267479 2.048247 1.013399 12 1 0 0.816348 2.648036 1.790393 13 1 0 1.830498 2.636287 0.302853 14 6 0 2.513876 0.441946 -1.112151 15 1 0 2.739524 1.496177 -1.180827 16 1 0 2.963823 -0.137206 -1.905195 17 16 0 -1.994714 0.234286 -0.843926 18 8 0 -2.127086 1.620406 -0.646761 19 8 0 -1.596166 -0.647394 -1.864214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090375 0.000000 3 C 1.346934 2.130751 0.000000 4 H 2.134120 2.494646 1.088772 0.000000 5 C 2.438143 3.442344 1.458080 2.183540 0.000000 6 H 3.393879 4.306715 2.184481 2.458441 1.088703 7 C 2.831789 3.922049 2.437502 3.392749 1.346785 8 H 3.922481 5.012684 3.441751 4.305240 2.130139 9 C 2.526261 3.497904 2.875137 3.962388 2.469893 10 C 1.473474 2.186903 2.469605 3.470978 2.875564 11 C 2.441421 2.636188 3.674864 4.573061 4.218382 12 H 2.702934 2.437159 4.045057 4.766091 4.878727 13 H 3.452263 3.716743 4.600584 5.560709 4.919208 14 C 3.780074 4.657173 4.218027 5.304466 3.675133 15 H 4.219704 4.922778 4.918942 6.002311 4.600816 16 H 4.663002 5.612356 4.877181 5.935681 4.043768 17 S 3.646998 4.078490 3.826893 4.373070 3.991316 18 O 3.932843 4.085752 4.525578 5.097295 4.953967 19 O 4.322674 5.005812 4.209844 4.823018 3.866862 6 7 8 9 10 6 H 0.000000 7 C 2.133469 0.000000 8 H 2.492643 1.090794 0.000000 9 C 3.470847 1.473578 2.187947 0.000000 10 C 3.962837 2.526252 3.498694 1.487016 0.000000 11 C 5.304862 3.780048 4.658080 2.485686 1.343471 12 H 5.937482 4.663795 5.613836 3.486656 2.137890 13 H 6.002428 4.219568 4.923627 2.770622 2.141152 14 C 4.572681 2.441631 2.637523 1.343482 2.485680 15 H 5.560320 3.452282 3.717787 2.141097 2.770787 16 H 4.763829 2.701649 2.436715 2.136951 3.486046 17 S 4.604179 3.983359 4.589936 3.824876 3.629831 18 O 5.721025 4.840163 5.538048 4.270973 3.734947 19 O 4.300623 3.657603 3.943251 3.802846 4.139860 11 12 13 14 15 11 C 0.000000 12 H 1.080271 0.000000 13 H 1.080582 1.800392 0.000000 14 C 2.941372 4.021591 2.698958 0.000000 15 H 2.699320 3.722034 2.080261 1.080294 0.000000 16 H 4.021440 5.101626 3.721850 1.080180 1.800821 17 S 4.169175 4.546196 4.660145 4.521333 4.911098 18 O 3.802927 3.957215 4.194789 4.810809 4.897403 19 O 4.873151 5.480532 5.217352 4.317951 4.884682 16 17 18 19 16 H 0.000000 17 S 5.084426 0.000000 18 O 5.530842 1.406316 0.000000 19 O 4.588624 1.406125 2.628114 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): 1.1838661 0.7195157 0.6696068 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 327.4914829401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2_IRCPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131407634802E-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=9.16D-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 6 0.000179584 -0.000009519 0.000127295 2 1 0.000032035 -0.000010545 -0.000000529 3 6 0.000161702 -0.000031475 0.000110460 4 1 0.000027343 0.000000339 0.000001941 5 6 0.000032988 0.000018903 0.000063677 6 1 -0.000001117 0.000005491 0.000006174 7 6 -0.000036680 -0.000004884 0.000023539 8 1 -0.000018605 0.000011668 0.000012470 9 6 0.000023224 -0.000012184 0.000042504 10 6 0.000067511 -0.000006330 0.000082578 11 6 0.000030966 -0.000011588 0.000028595 12 1 0.000008298 -0.000001405 0.000000667 13 1 -0.000014119 -0.000010915 0.000010008 14 6 0.000037331 -0.000012314 0.000044500 15 1 0.000006070 -0.000007982 0.000006140 16 1 -0.000001028 0.000001540 0.000004265 17 16 -0.000150759 -0.000005364 -0.000290117 18 8 -0.000142104 -0.000009924 -0.000076933 19 8 -0.000242639 0.000096489 -0.000197233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290117 RMS 0.000079264 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 = 0.044143303 at pt 382 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.94968 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02268 -14.94968 2 -0.02263 -14.64458 3 -0.02258 -14.33947 4 -0.02252 -14.03437 5 -0.02246 -13.72927 6 -0.02240 -13.42417 7 -0.02233 -13.11906 8 -0.02226 -12.81396 9 -0.02218 -12.50885 10 -0.02209 -12.20375 11 -0.02200 -11.89864 12 -0.02191 -11.59353 13 -0.02180 -11.28843 14 -0.02169 -10.98332 15 -0.02157 -10.67822 16 -0.02144 -10.37312 17 -0.02131 -10.06801 18 -0.02116 -9.76291 19 -0.02100 -9.45780 20 -0.02083 -9.15269 21 -0.02064 -8.84758 22 -0.02044 -8.54247 23 -0.02022 -8.23735 24 -0.01998 -7.93224 25 -0.01972 -7.62713 26 -0.01944 -7.32202 27 -0.01913 -7.01691 28 -0.01880 -6.71181 29 -0.01843 -6.40672 30 -0.01803 -6.10163 31 -0.01759 -5.79654 32 -0.01712 -5.49146 33 -0.01659 -5.18638 34 -0.01602 -4.88129 35 -0.01540 -4.57619 36 -0.01471 -4.27109 37 -0.01396 -3.96599 38 -0.01314 -3.66087 39 -0.01224 -3.35575 40 -0.01126 -3.05064 41 -0.01020 -2.74552 42 -0.00906 -2.44041 43 -0.00783 -2.13530 44 -0.00653 -1.83021 45 -0.00518 -1.52513 46 -0.00380 -1.22007 47 -0.00246 -0.91502 48 -0.00126 -0.61000 49 -0.00036 -0.30501 50 0.00000 0.00000 51 -0.00046 0.30508 52 -0.00199 0.61012 53 -0.00470 0.91520 54 -0.00847 1.22029 55 -0.01300 1.52537 56 -0.01786 1.83041 57 -0.02263 2.13535 58 -0.02693 2.44005 59 -0.03055 2.74436 60 -0.03346 3.04846 61 -0.03574 3.35261 62 -0.03746 3.65645 63 -0.03871 3.95980 64 -0.03964 4.26335 65 -0.04035 4.56742 66 -0.04090 4.87180 67 -0.04131 5.17642 68 -0.04161 5.48120 69 -0.04179 5.78588 70 -0.04188 6.08690 -------------------------------------------------------------------------- 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 6 0 0.339948 -0.007949 1.947358 2 1 0 -0.091499 0.597569 2.744929 3 6 0 0.159138 -1.341805 1.898695 4 1 0 -0.422314 -1.873234 2.650306 5 6 0 0.749620 -2.134052 0.826466 6 1 0 0.562754 -3.206565 0.834872 7 6 0 1.495448 -1.547685 -0.129433 8 1 0 1.940280 -2.126676 -0.939820 9 6 0 1.751359 -0.096593 -0.145979 10 6 0 1.132124 0.713848 0.936125 11 6 0 1.267479 2.048247 1.013399 12 1 0 0.816348 2.648036 1.790393 13 1 0 1.830498 2.636287 0.302853 14 6 0 2.513876 0.441946 -1.112151 15 1 0 2.739524 1.496177 -1.180827 16 1 0 2.963823 -0.137206 -1.905195 17 16 0 -1.994714 0.234286 -0.843926 18 8 0 -2.127086 1.620406 -0.646761 19 8 0 -1.596166 -0.647394 -1.864214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090375 0.000000 3 C 1.346934 2.130751 0.000000 4 H 2.134120 2.494646 1.088772 0.000000 5 C 2.438143 3.442344 1.458080 2.183540 0.000000 6 H 3.393879 4.306715 2.184481 2.458441 1.088703 7 C 2.831789 3.922049 2.437502 3.392749 1.346785 8 H 3.922481 5.012684 3.441751 4.305240 2.130139 9 C 2.526261 3.497904 2.875137 3.962388 2.469893 10 C 1.473474 2.186903 2.469605 3.470978 2.875564 11 C 2.441421 2.636188 3.674864 4.573061 4.218382 12 H 2.702934 2.437159 4.045057 4.766091 4.878727 13 H 3.452263 3.716743 4.600584 5.560709 4.919208 14 C 3.780074 4.657173 4.218027 5.304466 3.675133 15 H 4.219704 4.922778 4.918942 6.002311 4.600816 16 H 4.663002 5.612356 4.877181 5.935681 4.043768 17 S 3.646998 4.078490 3.826893 4.373070 3.991316 18 O 3.932843 4.085752 4.525578 5.097295 4.953967 19 O 4.322674 5.005812 4.209844 4.823018 3.866862 6 7 8 9 10 6 H 0.000000 7 C 2.133469 0.000000 8 H 2.492643 1.090794 0.000000 9 C 3.470847 1.473578 2.187947 0.000000 10 C 3.962837 2.526252 3.498694 1.487016 0.000000 11 C 5.304862 3.780048 4.658080 2.485686 1.343471 12 H 5.937482 4.663795 5.613836 3.486656 2.137890 13 H 6.002428 4.219568 4.923627 2.770622 2.141152 14 C 4.572681 2.441631 2.637523 1.343482 2.485680 15 H 5.560320 3.452282 3.717787 2.141097 2.770787 16 H 4.763829 2.701649 2.436715 2.136951 3.486046 17 S 4.604179 3.983359 4.589936 3.824876 3.629831 18 O 5.721025 4.840163 5.538048 4.270973 3.734947 19 O 4.300623 3.657603 3.943251 3.802846 4.139860 11 12 13 14 15 11 C 0.000000 12 H 1.080271 0.000000 13 H 1.080582 1.800392 0.000000 14 C 2.941372 4.021591 2.698958 0.000000 15 H 2.699320 3.722034 2.080261 1.080294 0.000000 16 H 4.021440 5.101626 3.721850 1.080180 1.800821 17 S 4.169175 4.546196 4.660145 4.521333 4.911098 18 O 3.802927 3.957215 4.194789 4.810809 4.897403 19 O 4.873151 5.480532 5.217352 4.317951 4.884682 16 17 18 19 16 H 0.000000 17 S 5.084426 0.000000 18 O 5.530842 1.406316 0.000000 19 O 4.588624 1.406125 2.628114 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): 1.1838661 0.7195157 0.6696068 ********************************************************************** 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 -0.52406 -0.50572 -0.49315 Alpha occ. eigenvalues -- -0.48686 -0.44855 -0.44073 -0.44008 -0.42680 Alpha occ. eigenvalues -- -0.40082 -0.39845 -0.35217 -0.31891 Alpha virt. eigenvalues -- -0.02848 -0.01374 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 0.21134 Alpha virt. eigenvalues -- 0.21482 0.21774 0.21930 0.22186 0.22397 Alpha virt. eigenvalues -- 0.22759 0.22830 0.23975 0.30626 0.31412 Alpha virt. eigenvalues -- 0.31741 0.32912 0.35496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.177485 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847355 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142636 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.853949 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.152309 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850906 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.152236 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846280 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.953003 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.960375 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.343639 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841905 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841098 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.352667 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841590 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841813 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.859349 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572103 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.569303 Mulliken charges: 1 1 C -0.177485 2 H 0.152645 3 C -0.142636 4 H 0.146051 5 C -0.152309 6 H 0.149094 7 C -0.152236 8 H 0.153720 9 C 0.046997 10 C 0.039625 11 C -0.343639 12 H 0.158095 13 H 0.158902 14 C -0.352667 15 H 0.158410 16 H 0.158187 17 S 1.140651 18 O -0.572103 19 O -0.569303 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024840 3 C 0.003415 5 C -0.003215 7 C 0.001484 9 C 0.046997 10 C 0.039625 11 C -0.026641 14 C -0.036070 17 S 1.140651 18 O -0.572103 19 O -0.569303 APT charges: 1 1 C -0.177485 2 H 0.152645 3 C -0.142636 4 H 0.146051 5 C -0.152309 6 H 0.149094 7 C -0.152236 8 H 0.153720 9 C 0.046997 10 C 0.039625 11 C -0.343639 12 H 0.158095 13 H 0.158902 14 C -0.352667 15 H 0.158410 16 H 0.158187 17 S 1.140651 18 O -0.572103 19 O -0.569303 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024840 3 C 0.003415 5 C -0.003215 7 C 0.001484 9 C 0.046997 10 C 0.039625 11 C -0.026641 14 C -0.036070 17 S 1.140651 18 O -0.572103 19 O -0.569303 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3210 Y= -0.2602 Z= 1.5561 Tot= 1.6100 N-N= 3.274914829401D+02 E-N=-5.836292218402D+02 KE=-3.417618167079D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.984 4.635 123.799 -33.585 14.504 67.064 This type of calculation cannot be archived. O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 3 minutes 22.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 10 22:23:02 2018.