Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7400. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\S ECOND\EXO\TS_IRC_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.90413 -1.39147 -0.53593 C 0.27027 0.09739 1.45667 C -0.39486 -2.0557 0.57742 H -0.33133 -3.13803 0.60059 C 0.21692 -1.28282 1.58563 H 0.74699 -1.78383 2.39621 H 0.82116 0.69902 2.18029 H -1.1965 -1.94095 -1.43283 C -0.77581 0.80067 0.68223 C -1.4198 -0.00367 -0.38988 O 0.79436 -0.81531 -1.21503 S 1.61987 0.12255 -0.43764 C -1.11597 2.06857 0.95795 C -2.40539 0.4466 -1.17817 H -1.87882 2.61385 0.42291 H -2.8249 1.44031 -1.09853 H -0.64593 2.65293 1.73517 H -2.86145 -0.14432 -1.95956 O 1.88384 1.51066 -0.63216 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 = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.904128 -1.391470 -0.535930 2 6 0 0.270270 0.097390 1.456668 3 6 0 -0.394855 -2.055700 0.577417 4 1 0 -0.331334 -3.138028 0.600592 5 6 0 0.216916 -1.282821 1.585634 6 1 0 0.746994 -1.783833 2.396205 7 1 0 0.821157 0.699017 2.180293 8 1 0 -1.196503 -1.940947 -1.432833 9 6 0 -0.775814 0.800670 0.682227 10 6 0 -1.419799 -0.003671 -0.389880 11 8 0 0.794355 -0.815311 -1.215030 12 16 0 1.619868 0.122551 -0.437641 13 6 0 -1.115970 2.068567 0.957954 14 6 0 -2.405394 0.446604 -1.178173 15 1 0 -1.878819 2.613850 0.422913 16 1 0 -2.824895 1.440310 -1.098533 17 1 0 -0.645930 2.652930 1.735166 18 1 0 -2.861454 -0.144322 -1.959557 19 8 0 1.883839 1.510661 -0.632156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750702 0.000000 3 C 1.392875 2.418940 0.000000 4 H 2.161074 3.400400 1.084438 0.000000 5 C 2.401995 1.387250 1.410003 2.170871 0.000000 6 H 3.387856 2.156153 2.164653 2.494165 1.090422 7 H 3.837266 1.090442 3.411211 4.306577 2.155553 8 H 1.091716 3.828245 2.167236 2.513232 3.397356 9 C 2.511145 1.479410 2.883568 3.964539 2.478425 10 C 1.487694 2.505252 2.489377 3.462656 2.866656 11 O 1.917806 2.871525 2.483073 3.155737 2.897537 12 S 2.944907 2.326038 3.135957 3.939098 2.834958 13 C 3.774708 2.460877 4.204092 5.277499 3.660925 14 C 2.458616 3.771408 3.658673 4.507252 4.184023 15 H 4.232256 3.466959 4.902114 5.959059 4.574721 16 H 3.467686 4.232320 4.575586 5.483252 4.885981 17 H 4.645612 2.729060 4.855370 5.909435 4.031997 18 H 2.722722 4.640766 4.021656 4.681682 4.831244 19 O 4.025467 2.994015 4.401641 5.294995 3.937101 6 7 8 9 10 6 H 0.000000 7 H 2.493324 0.000000 8 H 4.296906 4.908670 0.000000 9 C 3.454898 2.191997 3.488111 0.000000 10 C 3.953004 3.481586 2.211481 1.486975 0.000000 11 O 3.739157 3.717812 2.297392 2.945575 2.498421 12 S 3.525180 2.797111 3.630479 2.730063 3.042661 13 C 4.514442 2.668753 4.668892 1.341378 2.490610 14 C 5.261994 4.664079 2.688246 2.498396 1.339982 15 H 5.488934 3.747645 4.965433 2.138103 2.778983 16 H 5.946989 4.959225 3.767800 2.789082 2.135782 17 H 4.697028 2.483598 5.607411 2.134577 3.488871 18 H 5.889105 5.604570 2.505466 3.495987 2.135893 19 O 4.617042 3.114150 4.695017 3.050483 3.642241 11 12 13 14 15 11 O 0.000000 12 S 1.471527 0.000000 13 C 4.085089 3.635859 0.000000 14 C 3.439794 4.105622 2.975973 0.000000 15 H 4.646274 4.380403 1.079602 2.745490 0.000000 16 H 4.266189 4.682861 2.746684 1.081561 2.141741 17 H 4.775644 4.032090 1.080035 4.056000 1.800986 18 H 3.790711 4.740221 4.056533 1.080623 3.774818 19 O 2.633793 1.426312 3.440721 4.452850 4.060516 16 17 18 19 16 H 0.000000 17 H 3.774677 0.000000 18 H 1.803817 5.136550 0.000000 19 O 4.732297 3.648112 5.197958 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): 1.2954959 1.1016541 0.9364600 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 349.5557330885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540235651E-02 A.U. after 22 cycles NFock= 21 Conv=0.33D-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=7.70D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=6.11D-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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877226 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345814 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.339818 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.833273 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.005654 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863393 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.832234 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856828 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.930434 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.021842 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.610826 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.830043 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.358011 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319880 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841048 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838873 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838983 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843402 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 O 0.000000 12 S 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.612416 Mulliken charges: 1 1 C 0.122774 2 C -0.345814 3 C -0.339818 4 H 0.166727 5 C -0.005654 6 H 0.136607 7 H 0.167766 8 H 0.143172 9 C 0.069566 10 C -0.021842 11 O -0.610826 12 S 1.169957 13 C -0.358011 14 C -0.319880 15 H 0.158952 16 H 0.161127 17 H 0.161017 18 H 0.156598 19 O -0.612416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265946 2 C -0.178048 3 C -0.173091 5 C 0.130953 9 C 0.069566 10 C -0.021842 11 O -0.610826 12 S 1.169957 13 C -0.038043 14 C -0.002155 19 O -0.612416 APT charges: 1 1 C 0.122774 2 C -0.345814 3 C -0.339818 4 H 0.166727 5 C -0.005654 6 H 0.136607 7 H 0.167766 8 H 0.143172 9 C 0.069566 10 C -0.021842 11 O -0.610826 12 S 1.169957 13 C -0.358011 14 C -0.319880 15 H 0.158952 16 H 0.161127 17 H 0.161017 18 H 0.156598 19 O -0.612416 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265946 2 C -0.178048 3 C -0.173091 5 C 0.130953 9 C 0.069566 10 C -0.021842 11 O -0.610826 12 S 1.169957 13 C -0.038043 14 C -0.002155 19 O -0.612416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6162 Y= -1.0778 Z= 1.4842 Tot= 1.9350 N-N= 3.495557330885D+02 E-N=-6.274452280731D+02 KE=-3.453930976935D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.763 17.930 123.288 17.783 5.506 75.218 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 -0.000003157 0.000002485 -0.000005510 2 6 0.000000877 0.000008883 -0.000000448 3 6 -0.000000716 -0.000001016 0.000002653 4 1 0.000001049 -0.000000313 0.000000600 5 6 -0.000000230 -0.000008286 0.000000241 6 1 0.000001365 -0.000000554 -0.000000762 7 1 0.000000351 0.000001106 0.000000110 8 1 0.000000691 0.000001991 -0.000001298 9 6 0.000002204 0.000002436 -0.000004263 10 6 0.000003915 -0.000000796 -0.000000016 11 8 -0.000008221 -0.000012423 -0.000001135 12 16 0.000007269 0.000007437 0.000004889 13 6 -0.000002225 -0.000000780 0.000001320 14 6 -0.000001975 -0.000000320 0.000001457 15 1 0.000000102 -0.000000195 0.000000318 16 1 -0.000000121 -0.000000177 0.000000105 17 1 0.000000201 0.000000069 -0.000000150 18 1 0.000000173 0.000000036 -0.000000242 19 8 -0.000001552 0.000000417 0.000002129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012423 RMS 0.000003342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3052 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975901 -1.398975 -0.506299 2 6 0 0.209542 0.097066 1.488585 3 6 0 -0.446533 -2.054362 0.590585 4 1 0 -0.364405 -3.136050 0.613407 5 6 0 0.170112 -1.276806 1.604878 6 1 0 0.710650 -1.784721 2.404357 7 1 0 0.767592 0.702273 2.203904 8 1 0 -1.260572 -1.942750 -1.408520 9 6 0 -0.824244 0.802118 0.699109 10 6 0 -1.468780 -0.003212 -0.372054 11 8 0 0.765680 -0.805982 -1.205666 12 16 0 1.575647 0.125889 -0.427638 13 6 0 -1.163234 2.070786 0.973693 14 6 0 -2.452356 0.450054 -1.161928 15 1 0 -1.924041 2.616892 0.436235 16 1 0 -2.866812 1.445938 -1.086597 17 1 0 -0.694568 2.654949 1.751986 18 1 0 -2.911069 -0.141661 -1.941154 19 8 0 1.838280 1.513515 -0.615115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.760974 0.000000 3 C 1.383082 2.421876 0.000000 4 H 2.155249 3.398292 1.085041 0.000000 5 C 2.405273 1.379348 1.419026 2.173824 0.000000 6 H 3.386026 2.151945 2.168306 2.487837 1.090562 7 H 3.847104 1.090585 3.417007 4.306254 2.152340 8 H 1.091206 3.836053 2.161373 2.513020 3.401603 9 C 2.514125 1.479556 2.883388 3.965850 2.476103 10 C 1.486306 2.507748 2.485735 3.464888 2.866403 11 O 1.968213 2.895475 2.500886 3.164702 2.911277 12 S 2.973516 2.353505 3.143165 3.935457 2.841514 13 C 3.776866 2.458699 4.204436 5.280064 3.658220 14 C 2.455337 3.773000 3.656053 4.513480 4.185045 15 H 4.232556 3.465421 4.901782 5.963237 4.572973 16 H 3.464942 4.232609 4.574144 5.490599 4.886745 17 H 4.649011 2.725722 4.856746 5.911094 4.028400 18 H 2.717448 4.643094 4.017719 4.688033 4.832864 19 O 4.051427 3.014079 4.404978 5.289569 3.936629 6 7 8 9 10 6 H 0.000000 7 H 2.495709 0.000000 8 H 4.295197 4.915201 0.000000 9 C 3.457674 2.192788 3.488091 0.000000 10 C 3.953751 3.483479 2.208940 1.487069 0.000000 11 O 3.740752 3.728271 2.332185 2.956690 2.516379 12 S 3.524038 2.812505 3.644932 2.736114 3.047670 13 C 4.519201 2.667271 4.668285 1.341577 2.491157 14 C 5.264714 4.664816 2.684523 2.497631 1.340438 15 H 5.494479 3.746372 4.963230 2.138238 2.779486 16 H 5.951651 4.958762 3.763887 2.788429 2.136610 17 H 4.702222 2.480944 5.607851 2.135028 3.489523 18 H 5.890667 5.605914 2.500352 3.495218 2.135753 19 O 4.611629 3.122715 4.709367 3.053245 3.646394 11 12 13 14 15 11 O 0.000000 12 S 1.459369 0.000000 13 C 4.092202 3.639755 0.000000 14 C 3.454750 4.107198 2.974809 0.000000 15 H 4.652582 4.381688 1.079778 2.743799 0.000000 16 H 4.275549 4.681046 2.745434 1.081311 2.139853 17 H 4.781012 4.037422 1.080108 4.054908 1.801181 18 H 3.807986 4.742671 4.055389 1.080618 3.773038 19 O 2.622840 1.424651 3.441503 4.454157 4.059290 16 17 18 19 16 H 0.000000 17 H 3.773315 0.000000 18 H 1.803523 5.135483 0.000000 19 O 4.729138 3.649843 5.201375 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): 1.2931444 1.0958654 0.9333709 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 349.2223828307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.090397 0.004496 0.031450 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917688465216E-02 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -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=9.04D-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 -0.004099071 -0.001286702 0.001780455 2 6 -0.002212619 0.000038613 0.002516115 3 6 -0.000356626 -0.000392485 0.000035320 4 1 0.000176611 0.000068701 -0.000054396 5 6 0.000120486 -0.000061945 0.000396981 6 1 0.000108803 -0.000004344 -0.000159641 7 1 -0.000140918 0.000002379 0.000143623 8 1 -0.000368316 -0.000108004 0.000151261 9 6 -0.000182028 -0.000197375 0.000160207 10 6 -0.000418296 -0.000422821 0.000262314 11 8 0.004015502 0.000930338 -0.002281220 12 16 0.002279372 0.001008839 -0.002718376 13 6 0.000128039 -0.000055326 -0.000193604 14 6 0.000221721 0.000200608 -0.000055622 15 1 0.000055385 0.000014679 -0.000063384 16 1 0.000115034 0.000046462 -0.000090404 17 1 -0.000014865 -0.000008593 0.000004622 18 1 -0.000031493 0.000006518 0.000037764 19 8 0.000603280 0.000220460 0.000127984 ------------------------------------------------------------------- Cartesian Forces: Max 0.004099071 RMS 0.001112373 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 = 0.000006798 at pt 18 Maximum DWI gradient std dev = 0.039400935 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30501 NET REACTION COORDINATE UP TO THIS POINT = 0.30501 # 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 -0.999478 -1.408023 -0.493709 2 6 0 0.196273 0.094833 1.503646 3 6 0 -0.449769 -2.055807 0.588439 4 1 0 -0.351546 -3.136556 0.610028 5 6 0 0.171115 -1.274519 1.607506 6 1 0 0.721070 -1.787577 2.397059 7 1 0 0.758605 0.702672 2.213458 8 1 0 -1.282332 -1.948591 -1.397987 9 6 0 -0.825732 0.800802 0.700089 10 6 0 -1.471062 -0.005481 -0.370088 11 8 0 0.784410 -0.800691 -1.214922 12 16 0 1.580287 0.127425 -0.434237 13 6 0 -1.162576 2.070721 0.972400 14 6 0 -2.451305 0.451508 -1.162550 15 1 0 -1.920221 2.618146 0.431521 16 1 0 -2.859103 1.450299 -1.092770 17 1 0 -0.695423 2.654643 1.751882 18 1 0 -2.913243 -0.140967 -1.939289 19 8 0 1.841073 1.514811 -0.614567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.770888 0.000000 3 C 1.375808 2.424919 0.000000 4 H 2.150785 3.397136 1.085418 0.000000 5 C 2.408986 1.373516 1.426326 2.176079 0.000000 6 H 3.385393 2.148736 2.171157 2.482686 1.090447 7 H 3.856766 1.090651 3.421998 4.306170 2.149793 8 H 1.090844 3.844650 2.156512 2.511921 3.405858 9 C 2.516794 1.479388 2.883406 3.966832 2.474685 10 C 1.484856 2.510169 2.483073 3.466637 2.866720 11 O 2.017736 2.922068 2.520045 3.174446 2.926900 12 S 3.002720 2.381585 3.151745 3.933960 2.849549 13 C 3.778589 2.456181 4.205206 5.282501 3.656873 14 C 2.452144 3.774320 3.654961 4.519428 4.186821 15 H 4.232476 3.463539 4.902315 5.967344 4.572687 16 H 3.462237 4.232492 4.574290 5.497872 4.888593 17 H 4.651922 2.722015 4.858219 5.912704 4.026170 18 H 2.712495 4.645266 4.015560 4.694130 4.835076 19 O 4.077536 3.034556 4.409591 5.286060 3.937859 6 7 8 9 10 6 H 0.000000 7 H 2.497291 0.000000 8 H 4.294406 4.923125 0.000000 9 C 3.460059 2.193179 3.488492 0.000000 10 C 3.954544 3.485342 2.206326 1.487220 0.000000 11 O 3.744912 3.743602 2.371205 2.970624 2.536387 12 S 3.524447 2.831317 3.665139 2.743913 3.054916 13 C 4.523742 2.665092 4.667756 1.341757 2.491597 14 C 5.267664 4.665194 2.680001 2.496782 1.340788 15 H 5.500014 3.744388 4.960755 2.138405 2.779881 16 H 5.956542 4.957610 3.759231 2.787614 2.137340 17 H 4.707018 2.477385 5.608556 2.135409 3.490077 18 H 5.892663 5.607094 2.494070 3.494417 2.135564 19 O 4.607610 3.135128 4.729118 3.057773 3.652575 11 12 13 14 15 11 O 0.000000 12 S 1.450616 0.000000 13 C 4.101237 3.643944 0.000000 14 C 3.469957 4.109648 2.973329 0.000000 15 H 4.659855 4.382555 1.079931 2.741794 0.000000 16 H 4.284515 4.678872 2.743730 1.081088 2.137482 17 H 4.788650 4.042871 1.080180 4.053497 1.801337 18 H 3.825256 4.746476 4.053928 1.080619 3.770880 19 O 2.615055 1.423154 3.442297 4.455941 4.056967 16 17 18 19 16 H 0.000000 17 H 3.771472 0.000000 18 H 1.803234 5.134093 0.000000 19 O 4.724881 3.651453 5.205767 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): 1.2900844 1.0894040 0.9297156 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 348.8265381762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= 0.000012 -0.000031 -0.000004 Rot= 1.000000 0.000009 -0.000028 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.827859742139E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-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=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-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 -0.006249707 -0.002116007 0.003073946 2 6 -0.003546652 -0.000276403 0.003935718 3 6 -0.000615299 -0.000482080 -0.000072037 4 1 0.000263851 0.000050323 -0.000076376 5 6 0.000167167 0.000110336 0.000586824 6 1 0.000193546 -0.000033020 -0.000194552 7 1 -0.000244641 0.000004329 0.000249749 8 1 -0.000584655 -0.000175463 0.000251456 9 6 -0.000456402 -0.000384922 0.000372452 10 6 -0.000789489 -0.000662528 0.000567168 11 8 0.006456345 0.001533352 -0.003601099 12 16 0.003615800 0.001433672 -0.004567240 13 6 0.000188778 -0.000032572 -0.000380572 14 6 0.000336445 0.000402826 -0.000156796 15 1 0.000101203 0.000028813 -0.000113468 16 1 0.000196695 0.000087408 -0.000151513 17 1 -0.000022209 -0.000009561 -0.000003276 18 1 -0.000051821 0.000020706 0.000049585 19 8 0.001041046 0.000500791 0.000230030 ------------------------------------------------------------------- Cartesian Forces: Max 0.006456345 RMS 0.001775485 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 = 0.000005550 at pt 14 Maximum DWI gradient std dev = 0.025516655 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.61000 # 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 -1.022471 -1.416484 -0.481310 2 6 0 0.182831 0.092717 1.518428 3 6 0 -0.452620 -2.057361 0.587105 4 1 0 -0.339986 -3.137098 0.607004 5 6 0 0.171975 -1.272992 1.610015 6 1 0 0.730724 -1.790191 2.390497 7 1 0 0.747486 0.702669 2.224665 8 1 0 -1.307158 -1.955447 -1.385715 9 6 0 -0.827861 0.799219 0.701635 10 6 0 -1.474124 -0.007931 -0.367575 11 8 0 0.802813 -0.796214 -1.224985 12 16 0 1.585362 0.129253 -0.440914 13 6 0 -1.161895 2.070732 0.970839 14 6 0 -2.450150 0.453211 -1.163338 15 1 0 -1.915678 2.619737 0.425935 16 1 0 -2.850356 1.455271 -1.099711 17 1 0 -0.696275 2.654447 1.751481 18 1 0 -2.915556 -0.139884 -1.937534 19 8 0 1.844163 1.516537 -0.613885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.780179 0.000000 3 C 1.370023 2.427755 0.000000 4 H 2.147260 3.396430 1.085779 0.000000 5 C 2.412661 1.368819 1.432375 2.177849 0.000000 6 H 3.385355 2.146167 2.173455 2.478191 1.090343 7 H 3.865988 1.090710 3.426313 4.306186 2.147614 8 H 1.090631 3.853451 2.152356 2.510507 3.409982 9 C 2.519241 1.479120 2.883396 3.967565 2.473638 10 C 1.483559 2.512496 2.480936 3.468106 2.867208 11 O 2.066265 2.949728 2.539739 3.184637 2.943212 12 S 3.031787 2.409865 3.160929 3.933719 2.858367 13 C 3.780060 2.453709 4.206124 5.284828 3.656261 14 C 2.449324 3.775502 3.654743 4.525176 4.188890 15 H 4.232256 3.461663 4.903240 5.971327 4.573148 16 H 3.459850 4.232190 4.575267 5.504969 4.890861 17 H 4.654486 2.718383 4.859658 5.914285 4.024755 18 H 2.708148 4.647341 4.014545 4.700162 4.837549 19 O 4.103386 3.055167 4.414785 5.283691 3.939976 6 7 8 9 10 6 H 0.000000 7 H 2.498426 0.000000 8 H 4.294188 4.931732 0.000000 9 C 3.462150 2.193322 3.489261 0.000000 10 C 3.955346 3.487149 2.203929 1.487399 0.000000 11 O 3.750320 3.761622 2.412806 2.986029 2.557534 12 S 3.525842 2.852394 3.688535 2.752802 3.063438 13 C 4.528152 2.662595 4.667394 1.341937 2.491923 14 C 5.270726 4.665370 2.675353 2.495931 1.341089 15 H 5.505489 3.742061 4.958294 2.138607 2.780156 16 H 5.961435 4.956042 3.754498 2.786707 2.137990 17 H 4.711632 2.473416 5.609483 2.135735 3.490517 18 H 5.894974 5.608179 2.487512 3.493651 2.135395 19 O 4.604401 3.149991 4.751969 3.063470 3.660013 11 12 13 14 15 11 O 0.000000 12 S 1.443482 0.000000 13 C 4.111095 3.648261 0.000000 14 C 3.485202 4.112445 2.971648 0.000000 15 H 4.667381 4.383061 1.080053 2.739578 0.000000 16 H 4.293078 4.676317 2.741691 1.080897 2.134760 17 H 4.797257 4.048342 1.080244 4.051875 1.801450 18 H 3.842494 4.750850 4.052257 1.080622 3.768455 19 O 2.608959 1.421778 3.443089 4.457991 4.053970 16 17 18 19 16 H 0.000000 17 H 3.769268 0.000000 18 H 1.802975 5.132478 0.000000 19 O 4.719988 3.652893 5.210633 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): 1.2867488 1.0826460 0.9257754 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 348.4046865688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000048 -0.000031 0.000023 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.707759711247E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-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=4.67D-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 -0.007169520 -0.002406793 0.003707803 2 6 -0.004267238 -0.000443268 0.004576897 3 6 -0.000675679 -0.000560650 0.000026614 4 1 0.000276344 0.000037251 -0.000078494 5 6 0.000178236 0.000043075 0.000679237 6 1 0.000219821 -0.000042565 -0.000192905 7 1 -0.000344167 -0.000004952 0.000337126 8 1 -0.000750882 -0.000220845 0.000349265 9 6 -0.000787232 -0.000548491 0.000632277 10 6 -0.001188754 -0.000826733 0.000879858 11 8 0.007569647 0.001530728 -0.004558946 12 16 0.004607245 0.001854413 -0.005563053 13 6 0.000223695 0.000002746 -0.000551372 14 6 0.000419066 0.000577587 -0.000255091 15 1 0.000141164 0.000043159 -0.000159102 16 1 0.000261688 0.000120949 -0.000199517 17 1 -0.000024758 -0.000006076 -0.000015547 18 1 -0.000063792 0.000037904 0.000051140 19 8 0.001375115 0.000812562 0.000333811 ------------------------------------------------------------------- Cartesian Forces: Max 0.007569647 RMS 0.002122154 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 = 0.000003916 at pt 67 Maximum DWI gradient std dev = 0.014405782 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 0.91502 # 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 -1.044645 -1.424312 -0.469056 2 6 0 0.169255 0.090600 1.532814 3 6 0 -0.455102 -2.059015 0.586538 4 1 0 -0.329947 -3.137731 0.604422 5 6 0 0.172712 -1.272191 1.612414 6 1 0 0.739533 -1.792557 2.384790 7 1 0 0.734185 0.702201 2.237471 8 1 0 -1.334751 -1.963154 -1.371675 9 6 0 -0.830774 0.797342 0.703836 10 6 0 -1.478064 -0.010555 -0.364420 11 8 0 0.820834 -0.792584 -1.235786 12 16 0 1.590856 0.131357 -0.447714 13 6 0 -1.161192 2.070850 0.968960 14 6 0 -2.448878 0.455197 -1.164321 15 1 0 -1.910376 2.621678 0.419379 16 1 0 -2.840537 1.460872 -1.107409 17 1 0 -0.697037 2.654465 1.750623 18 1 0 -2.917878 -0.138284 -1.936051 19 8 0 1.847580 1.518726 -0.613034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.788548 0.000000 3 C 1.365536 2.430248 0.000000 4 H 2.144517 3.396062 1.086099 0.000000 5 C 2.416116 1.365118 1.437242 2.179209 0.000000 6 H 3.385755 2.144145 2.175285 2.474467 1.090244 7 H 3.874479 1.090753 3.429913 4.306310 2.145734 8 H 1.090519 3.862123 2.148852 2.508829 3.413892 9 C 2.521343 1.478766 2.883343 3.968062 2.472947 10 C 1.482401 2.514636 2.479307 3.469303 2.867867 11 O 2.113520 2.978207 2.559829 3.195368 2.960123 12 S 3.060462 2.438258 3.170702 3.934897 2.867962 13 C 3.781221 2.451410 4.207207 5.287076 3.656399 14 C 2.447002 3.776519 3.655395 4.530724 4.191284 15 H 4.231884 3.459907 4.904554 5.975181 4.574364 16 H 3.457891 4.231699 4.577047 5.511858 4.893541 17 H 4.656634 2.715016 4.861124 5.915917 4.024202 18 H 2.704615 4.649280 4.014714 4.706174 4.840361 19 O 4.128822 3.075871 4.420583 5.282653 3.942971 6 7 8 9 10 6 H 0.000000 7 H 2.499110 0.000000 8 H 4.294506 4.940703 0.000000 9 C 3.463964 2.193213 3.490284 0.000000 10 C 3.956188 3.488826 2.201759 1.487567 0.000000 11 O 3.757010 3.782248 2.456674 3.002967 2.579880 12 S 3.528353 2.875755 3.714816 2.762950 3.073328 13 C 4.532465 2.659844 4.667106 1.342121 2.492099 14 C 5.273951 4.665307 2.670711 2.495063 1.341360 15 H 5.510928 3.739458 4.955794 2.138844 2.780266 16 H 5.966335 4.954033 3.749824 2.785683 2.138565 17 H 4.716133 2.469160 5.610511 2.136014 3.490808 18 H 5.897706 5.609123 2.480920 3.492908 2.135275 19 O 4.602099 3.167292 4.777683 3.070525 3.668844 11 12 13 14 15 11 O 0.000000 12 S 1.437935 0.000000 13 C 4.121722 3.652720 0.000000 14 C 3.500441 4.115562 2.969741 0.000000 15 H 4.675068 4.383169 1.080152 2.737102 0.000000 16 H 4.301184 4.673334 2.739267 1.080748 2.131608 17 H 4.806737 4.053790 1.080298 4.050016 1.801521 18 H 3.859592 4.755685 4.050346 1.080623 3.765700 19 O 2.604646 1.420574 3.443873 4.460332 4.050261 16 17 18 19 16 H 0.000000 17 H 3.766644 0.000000 18 H 1.802755 5.130609 0.000000 19 O 4.714467 3.654020 5.215904 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): 1.2831628 1.0756288 0.9215580 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 347.9589657621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000105 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573620857995E-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=3.94D-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 -0.007279461 -0.002404286 0.003956518 2 6 -0.004551113 -0.000573720 0.004709544 3 6 -0.000654593 -0.000593190 0.000161557 4 1 0.000251168 0.000023727 -0.000070060 5 6 0.000164431 -0.000072530 0.000700456 6 1 0.000215737 -0.000043667 -0.000171732 7 1 -0.000418545 -0.000018765 0.000395135 8 1 -0.000847676 -0.000243502 0.000425698 9 6 -0.001108748 -0.000672422 0.000885350 10 6 -0.001540772 -0.000915741 0.001147788 11 8 0.007894394 0.001330557 -0.005063032 12 16 0.005164935 0.002125961 -0.006062190 13 6 0.000241603 0.000041239 -0.000692623 14 6 0.000479197 0.000708823 -0.000339244 15 1 0.000170594 0.000052731 -0.000193491 16 1 0.000305898 0.000139765 -0.000228834 17 1 -0.000021741 0.000001369 -0.000031749 18 1 -0.000064618 0.000056306 0.000042722 19 8 0.001599309 0.001057347 0.000428188 ------------------------------------------------------------------- Cartesian Forces: Max 0.007894394 RMS 0.002257824 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 = 0.000002580 at pt 45 Maximum DWI gradient std dev = 0.009819178 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.22006 # 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 -1.065891 -1.431544 -0.456894 2 6 0 0.155624 0.088382 1.546735 3 6 0 -0.457294 -2.060741 0.586602 4 1 0 -0.321390 -3.138475 0.602286 5 6 0 0.173332 -1.271985 1.614714 6 1 0 0.747530 -1.794702 2.379890 7 1 0 0.719034 0.701258 2.251556 8 1 0 -1.364387 -1.971455 -1.356083 9 6 0 -0.834488 0.795189 0.706696 10 6 0 -1.482852 -0.013318 -0.360636 11 8 0 0.838512 -0.789646 -1.247093 12 16 0 1.596668 0.133682 -0.454685 13 6 0 -1.160462 2.071073 0.966771 14 6 0 -2.447473 0.457436 -1.165502 15 1 0 -1.904420 2.623879 0.411945 16 1 0 -2.829815 1.466944 -1.115682 17 1 0 -0.697593 2.654778 1.749190 18 1 0 -2.920004 -0.136121 -1.935011 19 8 0 1.851306 1.521298 -0.612004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.795854 0.000000 3 C 1.362044 2.432335 0.000000 4 H 2.142372 3.395899 1.086382 0.000000 5 C 2.419234 1.362180 1.441125 2.180263 0.000000 6 H 3.386403 2.142547 2.176755 2.471476 1.090152 7 H 3.882074 1.090788 3.432850 4.306521 2.144072 8 H 1.090480 3.870364 2.145884 2.506989 3.417525 9 C 2.523059 1.478366 2.883234 3.968361 2.472531 10 C 1.481380 2.516547 2.478098 3.470276 2.868657 11 O 2.159444 3.007115 2.580162 3.206645 2.977424 12 S 3.088552 2.466645 3.180964 3.937403 2.878228 13 C 3.782075 2.449389 4.208428 5.289261 3.657168 14 C 2.445228 3.777373 3.656761 4.536065 4.193938 15 H 4.231367 3.458363 4.906154 5.978875 4.576185 16 H 3.456394 4.231045 4.579431 5.518469 4.896497 17 H 4.658377 2.712076 4.862661 5.917660 4.024433 18 H 2.701979 4.651070 4.015923 4.712198 4.843497 19 O 4.153717 3.096569 4.426883 5.282858 3.946682 6 7 8 9 10 6 H 0.000000 7 H 2.499420 0.000000 8 H 4.295222 4.949656 0.000000 9 C 3.465530 2.192908 3.491443 0.000000 10 C 3.957072 3.490339 2.199829 1.487702 0.000000 11 O 3.764761 3.804946 2.502262 3.021245 2.603310 12 S 3.531928 2.901055 3.743256 2.774332 3.084460 13 C 4.536691 2.656985 4.666826 1.342303 2.492114 14 C 5.277308 4.665029 2.666254 2.494178 1.341609 15 H 5.516295 3.736730 4.953247 2.139098 2.780182 16 H 5.971161 4.951655 3.745378 2.784537 2.139061 17 H 4.720597 2.464841 5.611538 2.136259 3.490950 18 H 5.900854 5.609914 2.474582 3.492181 2.135215 19 O 4.600610 3.186610 4.805585 3.078911 3.678973 11 12 13 14 15 11 O 0.000000 12 S 1.433613 0.000000 13 C 4.132893 3.657292 0.000000 14 C 3.515618 4.118878 2.967626 0.000000 15 H 4.682759 4.382892 1.080231 2.734359 0.000000 16 H 4.308838 4.669930 2.736480 1.080635 2.128027 17 H 4.816782 4.059140 1.080342 4.047940 1.801558 18 H 3.876438 4.760723 4.048213 1.080620 3.762607 19 O 2.601836 1.419531 3.444638 4.462921 4.045940 16 17 18 19 16 H 0.000000 17 H 3.763617 0.000000 18 H 1.802567 5.128505 0.000000 19 O 4.708454 3.654709 5.221377 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): 1.2794187 1.0684320 0.9171186 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 347.4969523279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.435714132203E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.26D-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 -0.006954971 -0.002256261 0.003971782 2 6 -0.004556826 -0.000671618 0.004553441 3 6 -0.000606643 -0.000595789 0.000285424 4 1 0.000211922 0.000012044 -0.000057677 5 6 0.000136114 -0.000183918 0.000682801 6 1 0.000197718 -0.000040804 -0.000145064 7 1 -0.000463712 -0.000033450 0.000423155 8 1 -0.000881919 -0.000246056 0.000476958 9 6 -0.001381319 -0.000752643 0.001099465 10 6 -0.001811918 -0.000947852 0.001350657 11 8 0.007774295 0.001089101 -0.005219413 12 16 0.005383484 0.002267544 -0.006251685 13 6 0.000250344 0.000074453 -0.000795861 14 6 0.000524249 0.000788548 -0.000402858 15 1 0.000188522 0.000056652 -0.000214964 16 1 0.000329698 0.000145792 -0.000240963 17 1 -0.000013982 0.000010887 -0.000049598 18 1 -0.000055718 0.000072645 0.000027226 19 8 0.001730661 0.001210724 0.000507175 ------------------------------------------------------------------- Cartesian Forces: Max 0.007774295 RMS 0.002265722 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= -0.0004320667 Current lowest Hessian eigenvalue = 0.0000522886 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001594 at pt 45 Maximum DWI gradient std dev = 0.007486930 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.52512 # 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 -1.086212 -1.438239 -0.444785 2 6 0 0.142003 0.086012 1.560166 3 6 0 -0.459288 -2.062521 0.587180 4 1 0 -0.314175 -3.139335 0.600560 5 6 0 0.173832 -1.272251 1.616933 6 1 0 0.754803 -1.796656 2.375693 7 1 0 0.702447 0.699858 2.266552 8 1 0 -1.395311 -1.980084 -1.339226 9 6 0 -0.838979 0.792794 0.710187 10 6 0 -1.488420 -0.016190 -0.356261 11 8 0 0.855897 -0.787244 -1.258722 12 16 0 1.602713 0.136184 -0.461855 13 6 0 -1.159698 2.071395 0.964298 14 6 0 -2.445925 0.459871 -1.166868 15 1 0 -1.897949 2.626239 0.403784 16 1 0 -2.818405 1.473301 -1.124329 17 1 0 -0.697830 2.655437 1.747104 18 1 0 -2.921729 -0.133410 -1.934557 19 8 0 1.855310 1.524162 -0.610793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.802085 0.000000 3 C 1.359306 2.434019 0.000000 4 H 2.140681 3.395851 1.086631 0.000000 5 C 2.421971 1.359821 1.444216 2.181094 0.000000 6 H 3.387167 2.141273 2.177954 2.469129 1.090067 7 H 3.888715 1.090819 3.435208 4.306791 2.142580 8 H 1.090488 3.877958 2.143356 2.505093 3.420836 9 C 2.524400 1.477948 2.883074 3.968511 2.472324 10 C 1.480483 2.518216 2.477228 3.471079 2.869541 11 O 2.204104 3.036173 2.600653 3.218437 2.994968 12 S 3.115994 2.494947 3.191650 3.941093 2.889074 13 C 3.782651 2.447698 4.209757 5.291401 3.658442 14 C 2.443981 3.778075 3.658670 4.541194 4.196774 15 H 4.230718 3.457076 4.907937 5.982383 4.578453 16 H 3.455334 4.230259 4.582218 5.524746 4.899597 17 H 4.659764 2.709651 4.864304 5.919556 4.025353 18 H 2.700207 4.652707 4.017989 4.718235 4.846910 19 O 4.178030 3.117172 4.433599 5.284151 3.950956 6 7 8 9 10 6 H 0.000000 7 H 2.499447 0.000000 8 H 4.296192 4.958257 0.000000 9 C 3.466887 2.192465 3.492628 0.000000 10 C 3.957990 3.491671 2.198128 1.487797 0.000000 11 O 3.773342 3.829174 2.548978 3.040678 2.627694 12 S 3.536453 2.927868 3.773132 2.786876 3.096687 13 C 4.540834 2.654159 4.666500 1.342480 2.491976 14 C 5.280749 4.664569 2.662119 2.493280 1.341839 15 H 5.521551 3.734020 4.950651 2.139351 2.779895 16 H 5.975834 4.949008 3.741289 2.783283 2.139479 17 H 4.725082 2.460669 5.612484 2.136483 3.490956 18 H 5.904365 5.610552 2.468719 3.491471 2.135212 19 O 4.599788 3.207443 4.834966 3.088540 3.690258 11 12 13 14 15 11 O 0.000000 12 S 1.430192 0.000000 13 C 4.144424 3.661948 0.000000 14 C 3.530688 4.122291 2.965342 0.000000 15 H 4.690358 4.382276 1.080298 2.731369 0.000000 16 H 4.316088 4.666158 2.733383 1.080551 2.124061 17 H 4.827122 4.064312 1.080376 4.045686 1.801568 18 H 3.892905 4.765722 4.045896 1.080610 3.759206 19 O 2.600237 1.418616 3.445381 4.465709 4.041151 16 17 18 19 16 H 0.000000 17 H 3.760240 0.000000 18 H 1.802406 5.126209 0.000000 19 O 4.702118 3.654858 5.226853 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): 1.2755949 1.0611168 0.9125052 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 347.0249244777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000179 -0.000020 0.000079 Rot= 1.000000 0.000046 0.000006 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300086561657E-02 A.U. after 14 cycles NFock= 13 Conv=0.91D-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=9.50D-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 -0.006437421 -0.002052748 0.003854329 2 6 -0.004396466 -0.000738257 0.004253781 3 6 -0.000563288 -0.000579598 0.000379451 4 1 0.000171554 0.000003052 -0.000045254 5 6 0.000098248 -0.000266803 0.000646725 6 1 0.000175388 -0.000036369 -0.000120033 7 1 -0.000482005 -0.000046509 0.000426504 8 1 -0.000868751 -0.000234444 0.000503771 9 6 -0.001585535 -0.000791026 0.001259287 10 6 -0.001993688 -0.000939639 0.001484309 11 8 0.007426612 0.000874987 -0.005143080 12 16 0.005366204 0.002310708 -0.006243066 13 6 0.000254254 0.000097484 -0.000857751 14 6 0.000557162 0.000816914 -0.000443755 15 1 0.000195987 0.000055575 -0.000224152 16 1 0.000336243 0.000141809 -0.000239555 17 1 -0.000003203 0.000020390 -0.000066633 18 1 -0.000040187 0.000084565 0.000008433 19 8 0.001788892 0.001279910 0.000566688 ------------------------------------------------------------------- Cartesian Forces: Max 0.007426612 RMS 0.002200646 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 = 0.000000935 at pt 45 Maximum DWI gradient std dev = 0.005973012 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.83019 # 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 -1.105686 -1.444472 -0.432709 2 6 0 0.128444 0.083478 1.573113 3 6 0 -0.461183 -2.064340 0.588173 4 1 0 -0.308128 -3.140301 0.599192 5 6 0 0.174197 -1.272877 1.619086 6 1 0 0.761457 -1.798448 2.372063 7 1 0 0.684843 0.698038 2.282112 8 1 0 -1.426866 -1.988820 -1.321400 9 6 0 -0.844184 0.790201 0.714255 10 6 0 -1.494678 -0.019141 -0.351357 11 8 0 0.873052 -0.785239 -1.270544 12 16 0 1.608929 0.138829 -0.469230 13 6 0 -1.158892 2.071798 0.961590 14 6 0 -2.444227 0.462426 -1.168398 15 1 0 -1.891110 2.628658 0.395083 16 1 0 -2.806526 1.479755 -1.133164 17 1 0 -0.697655 2.656454 1.744344 18 1 0 -2.922890 -0.130229 -1.934769 19 8 0 1.859563 1.527236 -0.609410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.807317 0.000000 3 C 1.357137 2.435341 0.000000 4 H 2.139335 3.395860 1.086848 0.000000 5 C 2.424336 1.357905 1.446687 2.181763 0.000000 6 H 3.387959 2.140250 2.178947 2.467317 1.089988 7 H 3.894431 1.090845 3.437082 4.307093 2.141231 8 H 1.090524 3.884792 2.141195 2.503229 3.423804 9 C 2.525406 1.477532 2.882879 3.968556 2.472268 10 C 1.479696 2.519651 2.476624 3.471755 2.870478 11 O 2.247656 3.065207 2.621280 3.230699 3.012665 12 S 3.142818 2.523106 3.202720 3.945798 2.900420 13 C 3.782995 2.446347 4.211161 5.293496 3.660093 14 C 2.443192 3.778640 3.660949 4.546090 4.199701 15 H 4.229955 3.456053 4.909807 5.985682 4.581011 16 H 3.454649 4.229371 4.585221 5.530639 4.902711 17 H 4.660863 2.707761 4.866061 5.921611 4.026843 18 H 2.699194 4.654197 4.020699 4.724243 4.850513 19 O 4.201782 3.137614 4.440663 5.286351 3.955665 6 7 8 9 10 6 H 0.000000 7 H 2.499280 0.000000 8 H 4.297286 4.966268 0.000000 9 C 3.468071 2.191938 3.493761 0.000000 10 C 3.958926 3.492823 2.196638 1.487853 0.000000 11 O 3.782543 3.854464 2.596308 3.061101 2.652914 12 S 3.541779 2.955762 3.803831 2.800479 3.109859 13 C 4.544885 2.651482 4.666098 1.342649 2.491708 14 C 5.284205 4.663969 2.658390 2.492380 1.342053 15 H 5.526648 3.731449 4.948024 2.139591 2.779420 16 H 5.980279 4.946196 3.737634 2.781947 2.139827 17 H 4.729608 2.456805 5.613297 2.136693 3.490848 18 H 5.908144 5.611047 2.463467 3.490779 2.135258 19 O 4.599477 3.229308 4.865202 3.099283 3.702540 11 12 13 14 15 11 O 0.000000 12 S 1.427417 0.000000 13 C 4.156185 3.666667 0.000000 14 C 3.545622 4.125727 2.962940 0.000000 15 H 4.697829 4.381388 1.080355 2.728182 0.000000 16 H 4.323004 4.662095 2.730056 1.080491 2.119789 17 H 4.837553 4.069236 1.080401 4.043308 1.801559 18 H 3.908888 4.770490 4.043453 1.080594 3.755562 19 O 2.599585 1.417795 3.446107 4.468657 4.036048 16 17 18 19 16 H 0.000000 17 H 3.756596 0.000000 18 H 1.802266 5.123783 0.000000 19 O 4.695632 3.654402 5.232172 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): 1.2717556 1.0537243 0.9077568 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 346.5475874212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170109511794E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005862977 -0.001840090 0.003664709 2 6 -0.004143659 -0.000774268 0.003896033 3 6 -0.000537551 -0.000551660 0.000443555 4 1 0.000135285 -0.000003123 -0.000034329 5 6 0.000052702 -0.000316961 0.000603094 6 1 0.000153021 -0.000031433 -0.000099291 7 1 -0.000479095 -0.000056694 0.000412467 8 1 -0.000824845 -0.000214871 0.000509901 9 6 -0.001717204 -0.000793854 0.001361875 10 6 -0.002092753 -0.000904772 0.001554843 11 8 0.006977158 0.000706574 -0.004931696 12 16 0.005202469 0.002286566 -0.006101313 13 6 0.000254936 0.000108398 -0.000879497 14 6 0.000578067 0.000799734 -0.000462733 15 1 0.000195063 0.000050983 -0.000223036 16 1 0.000329812 0.000130978 -0.000229017 17 1 0.000008639 0.000028187 -0.000080667 18 1 -0.000021656 0.000090892 -0.000010064 19 8 0.001792588 0.001285412 0.000605165 ------------------------------------------------------------------- Cartesian Forces: Max 0.006977158 RMS 0.002096218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000516 at pt 34 Maximum DWI gradient std dev = 0.005107638 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.13528 # 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 -1.124426 -1.450315 -0.420655 2 6 0 0.114993 0.080791 1.585600 3 6 0 -0.463079 -2.066184 0.589510 4 1 0 -0.303090 -3.141350 0.598137 5 6 0 0.174399 -1.273769 1.621187 6 1 0 0.767578 -1.800097 2.368870 7 1 0 0.666596 0.695847 2.297945 8 1 0 -1.458547 -1.997499 -1.302873 9 6 0 -0.850020 0.787460 0.718832 10 6 0 -1.501528 -0.022144 -0.345992 11 8 0 0.890042 -0.783517 -1.282490 12 16 0 1.615274 0.141593 -0.476802 13 6 0 -1.158042 2.072259 0.958710 14 6 0 -2.442386 0.465017 -1.170064 15 1 0 -1.884041 2.631054 0.386039 16 1 0 -2.794378 1.486138 -1.142048 17 1 0 -0.697016 2.657799 1.740952 18 1 0 -2.923391 -0.126703 -1.935661 19 8 0 1.864033 1.530456 -0.607869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.811673 0.000000 3 C 1.355400 2.436363 0.000000 4 H 2.138254 3.395891 1.087039 0.000000 5 C 2.426362 1.356329 1.448674 2.182313 0.000000 6 H 3.388727 2.139420 2.179779 2.465925 1.089913 7 H 3.899302 1.090869 3.438565 4.307403 2.140011 8 H 1.090576 3.890834 2.139343 2.501462 3.426430 9 C 2.526136 1.477131 2.882660 3.968533 2.472315 10 C 1.479004 2.520869 2.476215 3.472331 2.871426 11 O 2.290297 3.094135 2.642075 3.243409 3.030484 12 S 3.169113 2.551086 3.214164 3.951370 2.912203 13 C 3.783160 2.445312 4.212599 5.295534 3.661991 14 C 2.442771 3.779087 3.663432 4.550715 4.202621 15 H 4.229106 3.455274 4.911677 5.988743 4.583711 16 H 3.454259 4.228416 4.588272 5.536101 4.905731 17 H 4.661740 2.706374 4.867911 5.923794 4.028763 18 H 2.698790 4.655546 4.023830 4.730138 4.854197 19 O 4.225035 3.157843 4.448031 5.289295 3.960711 6 7 8 9 10 6 H 0.000000 7 H 2.498993 0.000000 8 H 4.298406 4.973553 0.000000 9 C 3.469106 2.191373 3.494795 0.000000 10 C 3.959852 3.493805 2.195335 1.487875 0.000000 11 O 3.792211 3.880459 2.643868 3.082381 2.678867 12 S 3.547759 2.984360 3.834903 2.815023 3.123840 13 C 4.548813 2.649030 4.665618 1.342806 2.491336 14 C 5.287595 4.663275 2.655101 2.491491 1.342250 15 H 5.531527 3.729095 4.945399 2.139810 2.778784 16 H 5.984431 4.943324 3.734440 2.780567 2.140113 17 H 4.734147 2.453351 5.613965 2.136892 3.490655 18 H 5.912062 5.611418 2.458875 3.490114 2.135339 19 O 4.599540 3.251797 4.895817 3.110990 3.715662 11 12 13 14 15 11 O 0.000000 12 S 1.425104 0.000000 13 C 4.168103 3.671436 0.000000 14 C 3.560415 4.129142 2.960480 0.000000 15 H 4.705190 4.380309 1.080406 2.724871 0.000000 16 H 4.329666 4.657830 2.726595 1.080450 2.115324 17 H 4.847949 4.073869 1.080419 4.040869 1.801536 18 H 3.924323 4.774906 4.040950 1.080573 3.751768 19 O 2.599661 1.417039 3.446833 4.471740 4.030784 16 17 18 19 16 H 0.000000 17 H 3.752787 0.000000 18 H 1.802144 5.121297 0.000000 19 O 4.689147 3.653332 5.237235 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): 1.2679504 1.0462763 0.9029019 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 346.0680786018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000203 -0.000014 0.000085 Rot= 1.000000 0.000057 0.000019 0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.475313840184E-03 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-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 -0.005299087 -0.001638902 0.003438699 2 6 -0.003844438 -0.000782749 0.003526051 3 6 -0.000532414 -0.000516290 0.000484155 4 1 0.000104121 -0.000006906 -0.000024996 5 6 0.000000536 -0.000338527 0.000557797 6 1 0.000131986 -0.000026498 -0.000082949 7 1 -0.000461214 -0.000063680 0.000387650 8 1 -0.000764110 -0.000192047 0.000500391 9 6 -0.001781757 -0.000769186 0.001411382 10 6 -0.002122336 -0.000853423 0.001572536 11 8 0.006496363 0.000582493 -0.004654674 12 16 0.004957943 0.002218293 -0.005868224 13 6 0.000252256 0.000107456 -0.000865327 14 6 0.000585868 0.000746207 -0.000462243 15 1 0.000188071 0.000044418 -0.000214011 16 1 0.000314582 0.000116053 -0.000213270 17 1 0.000019812 0.000033249 -0.000090392 18 1 -0.000003308 0.000091555 -0.000025637 19 8 0.001757126 0.001248484 0.000623063 ------------------------------------------------------------------- Cartesian Forces: Max 0.006496363 RMS 0.001972366 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 = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004733584 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.44038 # 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 -1.142551 -1.455833 -0.408620 2 6 0 0.101687 0.077980 1.597652 3 6 0 -0.465077 -2.068039 0.591146 4 1 0 -0.298955 -3.142462 0.597373 5 6 0 0.174401 -1.274845 1.623252 6 1 0 0.773217 -1.801616 2.366011 7 1 0 0.648012 0.693338 2.313825 8 1 0 -1.490009 -2.006017 -1.283864 9 6 0 -0.856391 0.784619 0.723838 10 6 0 -1.508873 -0.025177 -0.340237 11 8 0 0.906941 -0.781984 -1.294536 12 16 0 1.621727 0.144456 -0.484547 13 6 0 -1.157151 2.072749 0.955734 14 6 0 -2.440420 0.467559 -1.171830 15 1 0 -1.876858 2.633364 0.376845 16 1 0 -2.782125 1.492308 -1.150884 17 1 0 -0.695897 2.659407 1.737018 18 1 0 -2.923207 -0.122987 -1.937177 19 8 0 1.868690 1.533772 -0.606193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.815287 0.000000 3 C 1.353994 2.437145 0.000000 4 H 2.137379 3.395927 1.087207 0.000000 5 C 2.428091 1.355020 1.450286 2.182770 0.000000 6 H 3.389441 2.138740 2.180481 2.464853 1.089843 7 H 3.903429 1.090889 3.439736 4.307703 2.138911 8 H 1.090634 3.896111 2.137756 2.499834 3.428731 9 C 2.526653 1.476754 2.882427 3.968461 2.472421 10 C 1.478393 2.521896 2.475938 3.472820 2.872346 11 O 2.332238 3.122936 2.663113 3.256587 3.048445 12 S 3.194984 2.578855 3.225988 3.957702 2.924378 13 C 3.783195 2.444552 4.214025 5.297484 3.664013 14 C 2.442620 3.779433 3.665968 4.555019 4.205442 15 H 4.228203 3.454706 4.913475 5.991541 4.586425 16 H 3.454084 4.227428 4.591236 5.541085 4.908565 17 H 4.662453 2.705425 4.869809 5.926047 4.030968 18 H 2.698834 4.656758 4.027164 4.735807 4.857840 19 O 4.247864 3.177824 4.455685 5.292865 3.966027 6 7 8 9 10 6 H 0.000000 7 H 2.498638 0.000000 8 H 4.299484 4.980062 0.000000 9 C 3.470008 2.190803 3.495710 0.000000 10 C 3.960738 3.494633 2.194200 1.487870 0.000000 11 O 3.802255 3.906903 2.691420 3.104419 2.705476 12 S 3.554272 3.013350 3.866050 2.830384 3.138512 13 C 4.552571 2.646847 4.665075 1.342949 2.490891 14 C 5.290835 4.662529 2.652246 2.490630 1.342429 15 H 5.536128 3.727004 4.942819 2.140004 2.778031 16 H 5.988233 4.940486 3.731692 2.779184 2.140346 17 H 4.738634 2.450352 5.614492 2.137083 3.490402 18 H 5.915976 5.611685 2.454929 3.489482 2.135445 19 O 4.599878 3.274583 4.926480 3.123505 3.729476 11 12 13 14 15 11 O 0.000000 12 S 1.423128 0.000000 13 C 4.180154 3.676259 0.000000 14 C 3.575086 4.132529 2.958030 0.000000 15 H 4.712500 4.379127 1.080453 2.721527 0.000000 16 H 4.336156 4.653453 2.723103 1.080422 2.110799 17 H 4.858249 4.078199 1.080430 4.038435 1.801504 18 H 3.939200 4.778921 4.038458 1.080548 3.747935 19 O 2.600289 1.416329 3.447582 4.474951 4.025493 16 17 18 19 16 H 0.000000 17 H 3.748926 0.000000 18 H 1.802038 5.118822 0.000000 19 O 4.682787 3.651684 5.242008 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): 1.2642172 1.0387794 0.8979598 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 345.5882534553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.668620997601E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-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=7.92D-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 -0.004774222 -0.001456299 0.003197325 2 6 -0.003526843 -0.000768582 0.003166268 3 6 -0.000545988 -0.000476708 0.000508885 4 1 0.000077326 -0.000008958 -0.000016752 5 6 -0.000056968 -0.000338514 0.000514545 6 1 0.000112372 -0.000021835 -0.000070071 7 1 -0.000433698 -0.000067645 0.000356978 8 1 -0.000696362 -0.000168916 0.000480165 9 6 -0.001789370 -0.000725154 0.001415344 10 6 -0.002097074 -0.000792639 0.001548288 11 8 0.006022535 0.000495725 -0.004355856 12 16 0.004676545 0.002121645 -0.005573957 13 6 0.000245197 0.000096424 -0.000821276 14 6 0.000579476 0.000666807 -0.000445455 15 1 0.000177041 0.000037080 -0.000199399 16 1 0.000293978 0.000099113 -0.000195208 17 1 0.000029093 0.000035246 -0.000095308 18 1 0.000012571 0.000087301 -0.000036839 19 8 0.001694391 0.001185908 0.000622324 ------------------------------------------------------------------- Cartesian Forces: Max 0.006022535 RMS 0.001840795 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 = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004683253 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.74549 # 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 -1.160171 -1.461082 -0.396608 2 6 0 0.088562 0.075078 1.609290 3 6 0 -0.467275 -2.069893 0.593057 4 1 0 -0.295678 -3.143616 0.596909 5 6 0 0.174158 -1.276042 1.625296 6 1 0 0.778383 -1.803014 2.363420 7 1 0 0.629342 0.690561 2.329574 8 1 0 -1.521034 -2.014313 -1.264549 9 6 0 -0.863197 0.781721 0.729191 10 6 0 -1.516619 -0.028220 -0.334165 11 8 0 0.923824 -0.780563 -1.306693 12 16 0 1.628284 0.147403 -0.492441 13 6 0 -1.156231 2.073237 0.952739 14 6 0 -2.438362 0.469969 -1.173658 15 1 0 -1.869664 2.635547 0.367681 16 1 0 -2.769903 1.498151 -1.159614 17 1 0 -0.694323 2.661189 1.732672 18 1 0 -2.922379 -0.119246 -1.939216 19 8 0 1.873508 1.537152 -0.604409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818288 0.000000 3 C 1.352845 2.437741 0.000000 4 H 2.136667 3.395960 1.087356 0.000000 5 C 2.429562 1.353923 1.451604 2.183153 0.000000 6 H 3.390083 2.138176 2.181072 2.464017 1.089777 7 H 3.906917 1.090905 3.440664 4.307982 2.137927 8 H 1.090692 3.900680 2.136398 2.498370 3.430733 9 C 2.527011 1.476403 2.882185 3.968356 2.472550 10 C 1.477853 2.522755 2.475741 3.473225 2.873200 11 O 2.373688 3.151624 2.684507 3.270307 3.066604 12 S 3.220541 2.606386 3.238221 3.964735 2.936919 13 C 3.783142 2.444015 4.215395 5.299313 3.666052 14 C 2.442650 3.779693 3.668428 4.558947 4.208083 15 H 4.227280 3.454309 4.915145 5.994056 4.589045 16 H 3.454052 4.226439 4.594005 5.545553 4.911147 17 H 4.663043 2.704830 4.871695 5.928292 4.033309 18 H 2.699174 4.657834 4.030504 4.741129 4.861323 19 O 4.270339 3.197523 4.463627 5.296992 3.971579 6 7 8 9 10 6 H 0.000000 7 H 2.498255 0.000000 8 H 4.300480 4.985799 0.000000 9 C 3.470785 2.190254 3.496506 0.000000 10 C 3.961552 3.495326 2.193216 1.487848 0.000000 11 O 3.812648 3.933620 2.738841 3.127139 2.732690 12 S 3.561236 3.042478 3.897098 2.846440 3.153777 13 C 4.556103 2.644946 4.664494 1.343077 2.490406 14 C 5.293848 4.661771 2.649794 2.489813 1.342591 15 H 5.540393 3.725188 4.940336 2.140172 2.777208 16 H 5.991644 4.937763 3.729354 2.777837 2.140536 17 H 4.742976 2.447807 5.614900 2.137263 3.490116 18 H 5.919746 5.611870 2.451575 3.488892 2.135564 19 O 4.600437 3.297411 4.956975 3.136674 3.743846 11 12 13 14 15 11 O 0.000000 12 S 1.421404 0.000000 13 C 4.192354 3.681155 0.000000 14 C 3.589684 4.135905 2.955654 0.000000 15 H 4.719843 4.377935 1.080496 2.718248 0.000000 16 H 4.342556 4.649052 2.719686 1.080405 2.106355 17 H 4.868449 4.082248 1.080436 4.036071 1.801467 18 H 3.953569 4.782551 4.036045 1.080521 3.744178 19 O 2.601327 1.415653 3.448394 4.478298 4.020295 16 17 18 19 16 H 0.000000 17 H 3.745131 0.000000 18 H 1.801944 5.116426 0.000000 19 O 4.676649 3.649543 5.246513 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): 1.2605843 1.0312287 0.8929414 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 345.1090100267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000203 -0.000017 0.000085 Rot= 1.000000 0.000063 0.000028 0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.172852180071E-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 -0.004296895 -0.001293084 0.002952930 2 6 -0.003207576 -0.000737195 0.002826451 3 6 -0.000574454 -0.000435705 0.000524456 4 1 0.000053822 -0.000009958 -0.000009015 5 6 -0.000118191 -0.000324218 0.000475956 6 1 0.000093940 -0.000017647 -0.000059493 7 1 -0.000400552 -0.000068999 0.000323722 8 1 -0.000627728 -0.000147028 0.000453267 9 6 -0.001751729 -0.000668984 0.001382492 10 6 -0.002030611 -0.000727210 0.001492188 11 8 0.005575175 0.000438504 -0.004060368 12 16 0.004385859 0.002007223 -0.005241643 13 6 0.000232538 0.000077791 -0.000754228 14 6 0.000558566 0.000571809 -0.000415744 15 1 0.000163484 0.000029820 -0.000181189 16 1 0.000270484 0.000081632 -0.000176632 17 1 0.000035792 0.000034419 -0.000095602 18 1 0.000024677 0.000079317 -0.000043306 19 8 0.001613400 0.001109512 0.000605757 ------------------------------------------------------------------- Cartesian Forces: Max 0.005575175 RMS 0.001708412 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 = 0.000000007 at pt 19 Maximum DWI gradient std dev = 0.004813935 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.05061 # 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 -1.177377 -1.466103 -0.384625 2 6 0 0.075651 0.072116 1.620524 3 6 0 -0.469772 -2.071738 0.595238 4 1 0 -0.293265 -3.144804 0.596783 5 6 0 0.173619 -1.277312 1.627344 6 1 0 0.783053 -1.804303 2.361067 7 1 0 0.610794 0.687571 2.345049 8 1 0 -1.551489 -2.022353 -1.245063 9 6 0 -0.870343 0.778807 0.734805 10 6 0 -1.524679 -0.031254 -0.327849 11 8 0 0.940772 -0.779186 -1.318992 12 16 0 1.634950 0.150420 -0.500455 13 6 0 -1.155305 2.073692 0.949807 14 6 0 -2.436256 0.472178 -1.175505 15 1 0 -1.862552 2.637578 0.358714 16 1 0 -2.757824 1.503581 -1.168202 17 1 0 -0.692354 2.663048 1.728065 18 1 0 -2.921002 -0.115638 -1.941640 19 8 0 1.878462 1.540570 -0.602545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820783 0.000000 3 C 1.351899 2.438197 0.000000 4 H 2.136083 3.395986 1.087487 0.000000 5 C 2.430812 1.352996 1.452689 2.183475 0.000000 6 H 3.390647 2.137702 2.181569 2.463352 1.089716 7 H 3.909857 1.090917 3.441401 4.308231 2.137051 8 H 1.090746 3.904609 2.135242 2.497082 3.432463 9 C 2.527254 1.476081 2.881934 3.968223 2.472672 10 C 1.477374 2.523469 2.475579 3.473545 2.873961 11 O 2.414840 3.180236 2.706400 3.284689 3.085052 12 S 3.245881 2.633646 3.250905 3.972461 2.949819 13 C 3.783034 2.443649 4.216665 5.300985 3.668013 14 C 2.442785 3.779881 3.670708 4.562452 4.210477 15 H 4.226371 3.454040 4.916648 5.996271 4.591489 16 H 3.454103 4.225478 4.596499 5.549477 4.913430 17 H 4.663538 2.704501 4.873503 5.930448 4.035652 18 H 2.699681 4.658775 4.033684 4.745991 4.864545 19 O 4.292520 3.216911 4.471874 5.301652 3.977355 6 7 8 9 10 6 H 0.000000 7 H 2.497873 0.000000 8 H 4.301372 4.990797 0.000000 9 C 3.471442 2.189744 3.497189 0.000000 10 C 3.962272 3.495903 2.192368 1.487813 0.000000 11 O 3.823424 3.960487 2.786090 3.150486 2.760474 12 S 3.568610 3.071534 3.927948 2.863081 3.169551 13 C 4.559357 2.643319 4.663904 1.343189 2.489908 14 C 5.296570 4.661030 2.647703 2.489053 1.342735 15 H 5.544272 3.723640 4.937997 2.140315 2.776362 16 H 5.994635 4.935219 3.727380 2.776565 2.140691 17 H 4.747077 2.445684 5.615210 2.137430 3.489815 18 H 5.923250 5.611989 2.448744 3.488350 2.135687 19 O 4.601206 3.320075 4.987165 3.150352 3.758651 11 12 13 14 15 11 O 0.000000 12 S 1.419878 0.000000 13 C 4.204748 3.686158 0.000000 14 C 3.604278 4.139316 2.953411 0.000000 15 H 4.727324 4.376830 1.080536 2.715128 0.000000 16 H 4.348951 4.644717 2.716442 1.080394 2.102125 17 H 4.878589 4.086067 1.080439 4.033835 1.801426 18 H 3.967528 4.785864 4.033772 1.080494 3.740606 19 O 2.602658 1.415005 3.449312 4.481801 4.015299 16 17 18 19 16 H 0.000000 17 H 3.741509 0.000000 18 H 1.801861 5.114166 0.000000 19 O 4.670812 3.647025 5.250814 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): 1.2570723 1.0236120 0.8878509 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 344.6305635137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270553688000E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003866424 -0.001147546 0.002712673 2 6 -0.002896386 -0.000693674 0.002510042 3 6 -0.000613456 -0.000395725 0.000535995 4 1 0.000032733 -0.000010467 -0.000001361 5 6 -0.000181332 -0.000302075 0.000443833 6 1 0.000076481 -0.000014079 -0.000050275 7 1 -0.000364547 -0.000068188 0.000289909 8 1 -0.000561616 -0.000127050 0.000422643 9 6 -0.001680198 -0.000606623 0.001321549 10 6 -0.001934676 -0.000660444 0.001413107 11 8 0.005162752 0.000403838 -0.003780854 12 16 0.004102082 0.001882288 -0.004889445 13 6 0.000213320 0.000054295 -0.000671183 14 6 0.000523830 0.000470298 -0.000376357 15 1 0.000148433 0.000023111 -0.000160982 16 1 0.000245744 0.000064625 -0.000158494 17 1 0.000039686 0.000031360 -0.000091925 18 1 0.000032550 0.000068926 -0.000045440 19 8 0.001521023 0.001027130 0.000576566 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162752 RMS 0.001579332 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 = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005026672 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.35572 # 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 -1.194239 -1.470926 -0.372681 2 6 0 0.062991 0.069127 1.631354 3 6 0 -0.472659 -2.073570 0.597705 4 1 0 -0.291767 -3.146025 0.597056 5 6 0 0.172730 -1.278620 1.629423 6 1 0 0.787175 -1.805494 2.358954 7 1 0 0.592546 0.684419 2.360121 8 1 0 -1.581290 -2.030121 -1.225515 9 6 0 -0.877736 0.775909 0.740598 10 6 0 -1.532972 -0.034261 -0.321358 11 8 0 0.957863 -0.777796 -1.331478 12 16 0 1.641741 0.153492 -0.508563 13 6 0 -1.154404 2.074086 0.947017 14 6 0 -2.434156 0.474127 -1.177327 15 1 0 -1.855610 2.639438 0.350091 16 1 0 -2.745988 1.508535 -1.176620 17 1 0 -0.690072 2.664885 1.723356 18 1 0 -2.919205 -0.112299 -1.944298 19 8 0 1.883528 1.544012 -0.600631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.822861 0.000000 3 C 1.351113 2.438545 0.000000 4 H 2.135604 3.396002 1.087604 0.000000 5 C 2.431874 1.352209 1.453588 2.183745 0.000000 6 H 3.391131 2.137300 2.181982 2.462808 1.089658 7 H 3.912329 1.090924 3.441987 4.308446 2.136278 8 H 1.090795 3.907966 2.134263 2.495972 3.433950 9 C 2.527416 1.475789 2.881673 3.968064 2.472768 10 C 1.476949 2.524058 2.475423 3.473780 2.874613 11 O 2.455863 3.208808 2.728950 3.299897 3.103900 12 S 3.271083 2.660604 3.264096 3.980912 2.963093 13 C 3.782895 2.443405 4.217801 5.302469 3.669823 14 C 2.442965 3.780007 3.672733 4.565497 4.212580 15 H 4.225506 3.453861 4.917958 5.998181 4.593695 16 H 3.454190 4.224567 4.598665 5.552842 4.915387 17 H 4.663956 2.704353 4.875173 5.932442 4.037881 18 H 2.700251 4.659581 4.036576 4.750306 4.867428 19 O 4.314449 3.235954 4.480461 5.306865 3.983369 6 7 8 9 10 6 H 0.000000 7 H 2.497509 0.000000 8 H 4.302150 4.995105 0.000000 9 C 3.471981 2.189282 3.497770 0.000000 10 C 3.962881 3.496378 2.191641 1.487771 0.000000 11 O 3.834656 3.987409 2.833168 3.174417 2.788807 12 S 3.576390 3.100329 3.958550 2.880203 3.185766 13 C 4.562284 2.641945 4.663329 1.343285 2.489421 14 C 5.298956 4.660332 2.645933 2.488363 1.342860 15 H 5.547726 3.722337 4.935845 2.140437 2.775537 16 H 5.997192 4.932901 3.725721 2.775397 2.140817 17 H 4.750846 2.443937 5.615442 2.137582 3.489516 18 H 5.926394 5.612057 2.446366 3.487861 2.135806 19 O 4.602210 3.342393 5.016959 3.164405 3.773780 11 12 13 14 15 11 O 0.000000 12 S 1.418512 0.000000 13 C 4.217397 3.691316 0.000000 14 C 3.618959 4.142824 2.951351 0.000000 15 H 4.735060 4.375920 1.080571 2.712249 0.000000 16 H 4.355434 4.640540 2.713452 1.080388 2.098228 17 H 4.888737 4.089732 1.080439 4.031775 1.801383 18 H 3.981217 4.788967 4.031687 1.080469 3.737314 19 O 2.604187 1.414385 3.450394 4.485491 4.010609 16 17 18 19 16 H 0.000000 17 H 3.738154 0.000000 18 H 1.801787 5.112090 0.000000 19 O 4.665345 3.644268 5.255003 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): 1.2536952 1.0159130 0.8826871 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 344.1526780017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360278182745E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 -0.003478525 -0.001017330 0.002480546 2 6 -0.002598807 -0.000642331 0.002217652 3 6 -0.000658756 -0.000358729 0.000546894 4 1 0.000013510 -0.000010895 0.000006418 5 6 -0.000244534 -0.000277141 0.000419139 6 1 0.000059917 -0.000011236 -0.000041761 7 1 -0.000327522 -0.000065630 0.000256761 8 1 -0.000499693 -0.000109166 0.000390257 9 6 -0.001584910 -0.000542674 0.001240610 10 6 -0.001818941 -0.000594692 0.001318665 11 8 0.004787248 0.000385763 -0.003522206 12 16 0.003833850 0.001752023 -0.004531557 13 6 0.000187116 0.000028525 -0.000578686 14 6 0.000476941 0.000369629 -0.000330267 15 1 0.000132544 0.000017171 -0.000140028 16 1 0.000220792 0.000048779 -0.000141192 17 1 0.000040885 0.000026814 -0.000085175 18 1 0.000036351 0.000057373 -0.000044070 19 8 0.001422533 0.000943747 0.000538002 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787248 RMS 0.001456011 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005258006 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.66084 # 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 -1.210802 -1.475571 -0.360793 2 6 0 0.050619 0.066140 1.641769 3 6 0 -0.476027 -2.075392 0.600483 4 1 0 -0.291262 -3.147290 0.597811 5 6 0 0.171438 -1.279947 1.631573 6 1 0 0.790679 -1.806606 2.357112 7 1 0 0.574765 0.681156 2.374672 8 1 0 -1.610372 -2.037605 -1.206004 9 6 0 -0.885291 0.773055 0.746493 10 6 0 -1.541425 -0.037226 -0.314760 11 8 0 0.975173 -0.776342 -1.344199 12 16 0 1.648677 0.156608 -0.516741 13 6 0 -1.153572 2.074392 0.944438 14 6 0 -2.432125 0.475774 -1.179079 15 1 0 -1.848933 2.641116 0.341948 16 1 0 -2.734491 1.512969 -1.184835 17 1 0 -0.687584 2.666613 1.718698 18 1 0 -2.917141 -0.109336 -1.947041 19 8 0 1.888687 1.547466 -0.598697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.824590 0.000000 3 C 1.350456 2.438809 0.000000 4 H 2.135210 3.396006 1.087709 0.000000 5 C 2.432771 1.351536 1.454335 2.183970 0.000000 6 H 3.391536 2.136955 2.182323 2.462350 1.089604 7 H 3.914395 1.090926 3.442451 4.308623 2.135601 8 H 1.090835 3.910811 2.133439 2.495035 3.435220 9 C 2.527520 1.475526 2.881401 3.967882 2.472825 10 C 1.476573 2.524538 2.475250 3.473930 2.875146 11 O 2.496896 3.237373 2.752326 3.316119 3.123271 12 S 3.296202 2.687218 3.277863 3.990154 2.976773 13 C 3.782742 2.443240 4.218777 5.303743 3.671429 14 C 2.443148 3.780080 3.674454 4.568066 4.214364 15 H 4.224709 3.453742 4.919061 5.999787 4.595624 16 H 3.454279 4.223724 4.600474 5.555647 4.917007 17 H 4.664303 2.704315 4.876656 5.934216 4.039906 18 H 2.700810 4.660252 4.039095 4.754017 4.869920 19 O 4.336149 3.254614 4.489433 5.312677 3.989651 6 7 8 9 10 6 H 0.000000 7 H 2.497175 0.000000 8 H 4.302813 4.998772 0.000000 9 C 3.472409 2.188876 3.498256 0.000000 10 C 3.963371 3.496766 2.191024 1.487725 0.000000 11 O 3.846450 4.014303 2.880091 3.198898 2.817677 12 S 3.584606 3.128691 3.988867 2.897717 3.202362 13 C 4.564855 2.640799 4.662787 1.343366 2.488964 14 C 5.300978 4.659691 2.644443 2.487750 1.342968 15 H 5.550735 3.721252 4.933912 2.140540 2.774768 16 H 5.999316 4.930839 3.724334 2.774354 2.140921 17 H 4.754210 2.442512 5.615611 2.137716 3.489232 18 H 5.929113 5.612084 2.444381 3.487428 2.135916 19 O 4.603502 3.364196 5.046283 3.178711 3.789135 11 12 13 14 15 11 O 0.000000 12 S 1.417283 0.000000 13 C 4.230378 3.696693 0.000000 14 C 3.633832 4.146506 2.949509 0.000000 15 H 4.743172 4.375317 1.080601 2.709675 0.000000 16 H 4.362104 4.636619 2.710776 1.080385 2.094754 17 H 4.898983 4.093339 1.080439 4.029927 1.801339 18 H 3.994799 4.791991 4.029826 1.080445 3.734371 19 O 2.605833 1.413792 3.451704 4.489408 4.006331 16 17 18 19 16 H 0.000000 17 H 3.735135 0.000000 18 H 1.801720 5.110231 0.000000 19 O 4.660314 3.641426 5.259183 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): 1.2504621 1.0081147 0.8774450 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 343.6748598027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000210 -0.000042 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442452854742E-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 -0.003128079 -0.000900195 0.002258615 2 6 -0.002317939 -0.000586607 0.001948860 3 6 -0.000706422 -0.000326083 0.000558949 4 1 -0.000004093 -0.000011491 0.000014371 5 6 -0.000306007 -0.000253029 0.000402020 6 1 0.000044288 -0.000009171 -0.000033568 7 1 -0.000290696 -0.000061695 0.000225021 8 1 -0.000442618 -0.000093335 0.000357331 9 6 -0.001474439 -0.000480490 0.001146828 10 6 -0.001691152 -0.000531661 0.001215288 11 8 0.004446891 0.000379284 -0.003284777 12 16 0.003584961 0.001620285 -0.004178852 13 6 0.000154150 0.000002697 -0.000482490 14 6 0.000420318 0.000275261 -0.000280129 15 1 0.000116250 0.000012063 -0.000119281 16 1 0.000196264 0.000034550 -0.000124829 17 1 0.000039710 0.000021509 -0.000076322 18 1 0.000036622 0.000045697 -0.000040163 19 8 0.001321991 0.000862411 0.000493127 ------------------------------------------------------------------- Cartesian Forces: Max 0.004446891 RMS 0.001339873 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005465144 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.96595 # 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 -1.227088 -1.480050 -0.348984 2 6 0 0.038579 0.063178 1.651751 3 6 0 -0.479959 -2.077213 0.603610 4 1 0 -0.291844 -3.148617 0.599140 5 6 0 0.169687 -1.281284 1.633834 6 1 0 0.793485 -1.807660 2.355589 7 1 0 0.557606 0.677835 2.388584 8 1 0 -1.638674 -2.044793 -1.186628 9 6 0 -0.892929 0.770267 0.752417 10 6 0 -1.549969 -0.040134 -0.308118 11 8 0 0.992768 -0.774781 -1.357198 12 16 0 1.655782 0.159755 -0.524968 13 6 0 -1.152861 2.074588 0.942136 14 6 0 -2.430230 0.477092 -1.180716 15 1 0 -1.842623 2.642598 0.334400 16 1 0 -2.723428 1.516859 -1.192805 17 1 0 -0.685006 2.668160 1.714232 18 1 0 -2.914969 -0.106827 -1.949728 19 8 0 1.893921 1.550922 -0.596773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.826023 0.000000 3 C 1.349905 2.439007 0.000000 4 H 2.134886 3.395998 1.087802 0.000000 5 C 2.433527 1.350959 1.454958 2.184155 0.000000 6 H 3.391867 2.136658 2.182601 2.461955 1.089553 7 H 3.916105 1.090924 3.442814 4.308760 2.135013 8 H 1.090865 3.913199 2.132751 2.494263 3.436295 9 C 2.527582 1.475292 2.881116 3.967676 2.472835 10 C 1.476238 2.524925 2.475048 3.473998 2.875561 11 O 2.538043 3.265950 2.776693 3.333555 3.143292 12 S 3.321274 2.713444 3.292279 4.000274 2.990903 13 C 3.782585 2.443123 4.219579 5.304796 3.672799 14 C 2.443304 3.780108 3.675848 4.570159 4.215821 15 H 4.223994 3.453657 4.919954 6.001098 4.597257 16 H 3.454349 4.222958 4.601915 5.557907 4.918293 17 H 4.664585 2.704332 4.877919 5.935731 4.041667 18 H 2.701308 4.660794 4.041192 4.757100 4.871999 19 O 4.357624 3.272849 4.498844 5.319159 3.996247 6 7 8 9 10 6 H 0.000000 7 H 2.496881 0.000000 8 H 4.303364 5.001850 0.000000 9 C 3.472731 2.188525 3.498656 0.000000 10 C 3.963743 3.497078 2.190504 1.487677 0.000000 11 O 3.858930 4.041082 2.926861 3.223896 2.847067 12 S 3.593311 3.156452 4.018864 2.915539 3.219288 13 C 4.567051 2.639853 4.662291 1.343432 2.488549 14 C 5.302630 4.659116 2.643199 2.487217 1.343060 15 H 5.553293 3.720358 4.932217 2.140626 2.774081 16 H 6.001017 4.929046 3.723183 2.773448 2.141005 17 H 4.757125 2.441358 5.615728 2.137831 3.488971 18 H 5.931376 5.612079 2.442737 3.487051 2.136015 19 O 4.605158 3.385318 5.075070 3.193160 3.804624 11 12 13 14 15 11 O 0.000000 12 S 1.416174 0.000000 13 C 4.243768 3.702358 0.000000 14 C 3.649007 4.150445 2.947909 0.000000 15 H 4.751781 4.375141 1.080626 2.707448 0.000000 16 H 4.369068 4.633057 2.708454 1.080382 2.091761 17 H 4.909425 4.096999 1.080439 4.028313 1.801296 18 H 4.008449 4.795078 4.028210 1.080423 3.731823 19 O 2.607531 1.413228 3.453310 4.493593 4.002574 16 17 18 19 16 H 0.000000 17 H 3.732496 0.000000 18 H 1.801659 5.108610 0.000000 19 O 4.655785 3.638658 5.263463 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): 1.2473773 1.0002019 0.8721174 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 343.1965245263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000220 -0.000054 0.000114 Rot= 1.000000 0.000068 0.000030 0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517570833836E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.15D-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 -0.002810325 -0.000794386 0.002047873 2 6 -0.002055566 -0.000529155 0.001703062 3 6 -0.000752905 -0.000298491 0.000572619 4 1 -0.000020124 -0.000012363 0.000022378 5 6 -0.000364063 -0.000231975 0.000391925 6 1 0.000029700 -0.000007881 -0.000025527 7 1 -0.000254908 -0.000056720 0.000195168 8 1 -0.000390531 -0.000079432 0.000324610 9 6 -0.001355771 -0.000422322 0.001046254 10 6 -0.001557378 -0.000472556 0.001108228 11 8 0.004137882 0.000380289 -0.003066462 12 16 0.003356219 0.001490003 -0.003839413 13 6 0.000115301 -0.000021446 -0.000387326 14 6 0.000356831 0.000190829 -0.000228284 15 1 0.000099873 0.000007765 -0.000099448 16 1 0.000172561 0.000022215 -0.000109398 17 1 0.000036595 0.000016064 -0.000066273 18 1 0.000034099 0.000034675 -0.000034643 19 8 0.001222509 0.000784886 0.000444657 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137882 RMS 0.001231662 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005616427 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 4.27105 # 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 -1.243098 -1.484367 -0.337284 2 6 0 0.026917 0.060266 1.661276 3 6 0 -0.484526 -2.079046 0.607128 4 1 0 -0.293613 -3.150033 0.601142 5 6 0 0.167425 -1.282634 1.636255 6 1 0 0.795510 -1.808684 2.354450 7 1 0 0.541220 0.674510 2.401746 8 1 0 -1.666128 -2.051673 -1.167492 9 6 0 -0.900579 0.767560 0.758306 10 6 0 -1.558540 -0.042972 -0.301491 11 8 0 1.010702 -0.773075 -1.370509 12 16 0 1.663076 0.162919 -0.533229 13 6 0 -1.152329 2.074656 0.940165 14 6 0 -2.428538 0.478069 -1.182191 15 1 0 -1.836789 2.643873 0.327546 16 1 0 -2.712896 1.520194 -1.200474 17 1 0 -0.682464 2.669475 1.710077 18 1 0 -2.912848 -0.104814 -1.952233 19 8 0 1.899214 1.554374 -0.594886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.827203 0.000000 3 C 1.349440 2.439151 0.000000 4 H 2.134621 3.395975 1.087886 0.000000 5 C 2.434159 1.350463 1.455478 2.184306 0.000000 6 H 3.392129 2.136399 2.182825 2.461604 1.089506 7 H 3.917503 1.090917 3.443092 4.308857 2.134505 8 H 1.090887 3.915178 2.132183 2.493643 3.437199 9 C 2.527610 1.475083 2.880820 3.967448 2.472798 10 C 1.475942 2.525230 2.474811 3.473991 2.875862 11 O 2.579361 3.294542 2.802199 3.352399 3.164079 12 S 3.346310 2.739234 3.307418 4.011369 3.005538 13 C 3.782428 2.443029 4.220203 5.305629 3.673921 14 C 2.443418 3.780096 3.676912 4.571795 4.216959 15 H 4.223368 3.453587 4.920645 6.002132 4.598593 16 H 3.454387 4.222272 4.602998 5.559656 4.919262 17 H 4.664804 2.704362 4.878947 5.936970 4.043133 18 H 2.701720 4.661214 4.042854 4.759566 4.873663 19 O 4.378862 3.290611 4.508747 5.326389 4.003212 6 7 8 9 10 6 H 0.000000 7 H 2.496628 0.000000 8 H 4.303810 5.004390 0.000000 9 C 3.472957 2.188228 3.498977 0.000000 10 C 3.964002 3.497322 2.190072 1.487630 0.000000 11 O 3.872223 4.067655 2.973458 3.249370 2.876953 12 S 3.602580 3.183452 4.048494 2.933595 3.236495 13 C 4.568874 2.639079 4.661845 1.343484 2.488185 14 C 5.303919 4.658612 2.642174 2.486763 1.343136 15 H 5.555412 3.719627 4.930762 2.140699 2.773490 16 H 6.002319 4.927519 3.722237 2.772683 2.141074 17 H 4.759572 2.440429 5.615802 2.137925 3.488736 18 H 5.933179 5.612047 2.441391 3.486730 2.136100 19 O 4.607267 3.405600 5.103246 3.207654 3.820165 11 12 13 14 15 11 O 0.000000 12 S 1.415172 0.000000 13 C 4.257639 3.708387 0.000000 14 C 3.664588 4.154730 2.946556 0.000000 15 H 4.761000 4.375514 1.080645 2.705583 0.000000 16 H 4.376434 4.629961 2.706498 1.080379 2.089273 17 H 4.920159 4.100829 1.080439 4.026941 1.801254 18 H 4.022340 4.798368 4.026845 1.080404 3.729689 19 O 2.609226 1.412696 3.455285 4.498089 3.999450 16 17 18 19 16 H 0.000000 17 H 3.730256 0.000000 18 H 1.801604 5.107231 0.000000 19 O 4.651824 3.636119 5.267944 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): 1.2444416 0.9921634 0.8666968 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 342.7171374815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000236 -0.000067 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586158731119E-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=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.38D-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 -0.002521316 -0.000698586 0.001848799 2 6 -0.001812812 -0.000472032 0.001479771 3 6 -0.000795055 -0.000276039 0.000587329 4 1 -0.000034494 -0.000013496 0.000030225 5 6 -0.000417159 -0.000215038 0.000387752 6 1 0.000016285 -0.000007306 -0.000017620 7 1 -0.000220795 -0.000051028 0.000167527 8 1 -0.000343340 -0.000067335 0.000292566 9 6 -0.001234435 -0.000369526 0.000943814 10 6 -0.001422291 -0.000418155 0.001001617 11 8 0.003855483 0.000385438 -0.002864067 12 16 0.003146731 0.001363457 -0.003518945 13 6 0.000072022 -0.000042673 -0.000296848 14 6 0.000289509 0.000118352 -0.000176772 15 1 0.000083705 0.000004222 -0.000081035 16 1 0.000149963 0.000011907 -0.000094892 17 1 0.000032018 0.000010942 -0.000055800 18 1 0.000029570 0.000024824 -0.000028292 19 8 0.001126411 0.000712071 0.000394871 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855483 RMS 0.001131651 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005688348 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.57615 # 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 -1.258815 -1.488523 -0.325733 2 6 0 0.015679 0.057423 1.670318 3 6 0 -0.489789 -2.080906 0.611076 4 1 0 -0.296656 -3.151565 0.603908 5 6 0 0.164609 -1.284004 1.638884 6 1 0 0.796674 -1.809709 2.353763 7 1 0 0.525748 0.671232 2.414054 8 1 0 -1.692655 -2.058229 -1.148704 9 6 0 -0.908177 0.764948 0.764102 10 6 0 -1.567079 -0.045729 -0.294933 11 8 0 1.029007 -0.771195 -1.384147 12 16 0 1.670581 0.166089 -0.541512 13 6 0 -1.152040 2.074585 0.938565 14 6 0 -2.427116 0.478706 -1.183463 15 1 0 -1.831541 2.644928 0.321464 16 1 0 -2.702989 1.522982 -1.207778 17 1 0 -0.680084 2.670523 1.706331 18 1 0 -2.910923 -0.103312 -1.954453 19 8 0 1.904553 1.557815 -0.593062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.828163 0.000000 3 C 1.349048 2.439250 0.000000 4 H 2.134406 3.395937 1.087962 0.000000 5 C 2.434684 1.350036 1.455911 2.184427 0.000000 6 H 3.392330 2.136173 2.183001 2.461288 1.089461 7 H 3.918628 1.090905 3.443299 4.308915 2.134071 8 H 1.090900 3.916794 2.131719 2.493160 3.437950 9 C 2.527612 1.474900 2.880512 3.967202 2.472715 10 C 1.475680 2.525465 2.474541 3.473918 2.876060 11 O 2.620865 3.323131 2.828958 3.372819 3.185730 12 S 3.371300 2.764543 3.323348 4.023535 3.020737 13 C 3.782273 2.442943 4.220655 5.306253 3.674797 14 C 2.443485 3.780052 3.677665 4.573010 4.217799 15 H 4.222830 3.453521 4.921146 6.002914 4.599643 16 H 3.454389 4.221665 4.603748 5.560938 4.919936 17 H 4.664963 2.704380 4.879741 5.937934 4.044298 18 H 2.702036 4.661523 4.044096 4.761455 4.874936 19 O 4.399835 3.307855 4.519194 5.334446 4.010602 6 7 8 9 10 6 H 0.000000 7 H 2.496419 0.000000 8 H 4.304161 5.006447 0.000000 9 C 3.473097 2.187982 3.499224 0.000000 10 C 3.964158 3.497509 2.189715 1.487584 0.000000 11 O 3.886447 4.093922 3.019824 3.275271 2.907293 12 S 3.612494 3.209545 4.077699 2.951822 3.253937 13 C 4.570341 2.638454 4.661450 1.343523 2.487872 14 C 5.304869 4.658175 2.641341 2.486387 1.343198 15 H 5.557117 3.719035 4.929541 2.140760 2.772998 16 H 6.003253 4.926244 3.721470 2.772052 2.141128 17 H 4.761562 2.439686 5.615837 2.137999 3.488530 18 H 5.934543 5.611994 2.440310 3.486460 2.136174 19 O 4.609924 3.424891 5.130733 3.222109 3.835683 11 12 13 14 15 11 O 0.000000 12 S 1.414268 0.000000 13 C 4.272052 3.714859 0.000000 14 C 3.680668 4.159441 2.945446 0.000000 15 H 4.770927 4.376554 1.080660 2.704077 0.000000 16 H 4.384308 4.627438 2.704902 1.080375 2.087286 17 H 4.931276 4.104950 1.080440 4.025803 1.801212 18 H 4.036629 4.801995 4.025724 1.080388 3.727959 19 O 2.610879 1.412197 3.457701 4.502933 3.997070 16 17 18 19 16 H 0.000000 17 H 3.728408 0.000000 18 H 1.801553 5.106089 0.000000 19 O 4.648498 3.633962 5.272717 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): 1.2416525 0.9839939 0.8611768 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 342.2363252724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648753446114E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-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 -0.002258001 -0.000611927 0.001661706 2 6 -0.001590483 -0.000416855 0.001278656 3 6 -0.000830166 -0.000258254 0.000601801 4 1 -0.000047055 -0.000014780 0.000037646 5 6 -0.000463963 -0.000202340 0.000388049 6 1 0.000004173 -0.000007340 -0.000009933 7 1 -0.000188883 -0.000044941 0.000142326 8 1 -0.000300842 -0.000056868 0.000261559 9 6 -0.001114700 -0.000322734 0.000843336 10 6 -0.001289446 -0.000368907 0.000898563 11 8 0.003594769 0.000392090 -0.002674187 12 16 0.002954763 0.001242355 -0.003221128 13 6 0.000026185 -0.000060246 -0.000213655 14 6 0.000221302 0.000058543 -0.000127367 15 1 0.000068059 0.000001365 -0.000064371 16 1 0.000128685 0.000003637 -0.000081331 17 1 0.000026458 0.000006438 -0.000045504 18 1 0.000023784 0.000016419 -0.000021729 19 8 0.001035361 0.000644345 0.000345562 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594769 RMS 0.001039771 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005667539 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.88124 # 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 -1.274210 -1.492517 -0.314374 2 6 0 0.004904 0.054666 1.678857 3 6 0 -0.495785 -2.082810 0.615489 4 1 0 -0.301034 -3.153239 0.607515 5 6 0 0.161202 -1.285408 1.641766 6 1 0 0.796907 -1.810769 2.353600 7 1 0 0.511306 0.668049 2.425423 8 1 0 -1.718173 -2.064446 -1.130382 9 6 0 -0.915667 0.762439 0.769759 10 6 0 -1.575530 -0.048397 -0.288494 11 8 0 1.047693 -0.769123 -1.398112 12 16 0 1.678313 0.169253 -0.549808 13 6 0 -1.152054 2.074368 0.937368 14 6 0 -2.426021 0.479015 -1.184493 15 1 0 -1.826986 2.645750 0.316211 16 1 0 -2.693798 1.525241 -1.214645 17 1 0 -0.677988 2.671290 1.703069 18 1 0 -2.909324 -0.102308 -1.956303 19 8 0 1.909929 1.561237 -0.591322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.828936 0.000000 3 C 1.348717 2.439312 0.000000 4 H 2.134233 3.395884 1.088031 0.000000 5 C 2.435116 1.349667 1.456272 2.184521 0.000000 6 H 3.392477 2.135977 2.183138 2.460999 1.089419 7 H 3.919516 1.090891 3.443446 4.308936 2.133702 8 H 1.090905 3.918093 2.131345 2.492797 3.438569 9 C 2.527592 1.474738 2.880198 3.966942 2.472593 10 C 1.475448 2.525641 2.474241 3.473790 2.876167 11 O 2.662522 3.351682 2.857042 3.394940 3.208314 12 S 3.396218 2.789331 3.340121 4.036851 3.036554 13 C 3.782122 2.442858 4.220950 5.306686 3.675447 14 C 2.443504 3.779979 3.678137 4.573853 4.218371 15 H 4.222374 3.453454 4.921477 6.003471 4.600433 16 H 3.454356 4.221130 4.604202 5.561812 4.920351 17 H 4.665066 2.704376 4.880317 5.938643 4.045177 18 H 2.702260 4.661733 4.044956 4.762827 4.875855 19 O 4.420504 3.324544 4.530225 5.343394 4.018473 6 7 8 9 10 6 H 0.000000 7 H 2.496251 0.000000 8 H 4.304429 5.008079 0.000000 9 C 3.473163 2.187781 3.499404 0.000000 10 C 3.964225 3.497646 2.189424 1.487539 0.000000 11 O 3.901700 4.119781 3.065869 3.301534 2.938027 12 S 3.623139 3.234609 4.106408 2.970161 3.271567 13 C 4.571483 2.637955 4.661100 1.343551 2.487608 14 C 5.305514 4.657802 2.640677 2.486080 1.343247 15 H 5.558447 3.718560 4.928530 2.140810 2.772602 16 H 6.003862 4.925197 3.720859 2.771547 2.141171 17 H 4.763126 2.439096 5.615837 2.138054 3.488352 18 H 5.935508 5.611924 2.439462 3.486240 2.136235 19 O 4.613222 3.443063 5.157450 3.236452 3.851111 11 12 13 14 15 11 O 0.000000 12 S 1.413453 0.000000 13 C 4.287049 3.721845 0.000000 14 C 3.697320 4.164653 2.944560 0.000000 15 H 4.781635 4.378372 1.080670 2.702904 0.000000 16 H 4.392780 4.625587 2.703641 1.080370 2.085767 17 H 4.942847 4.109476 1.080441 4.024885 1.801173 18 H 4.051445 4.806078 4.024829 1.080375 3.726606 19 O 2.612458 1.411733 3.460627 4.508162 3.995538 16 17 18 19 16 H 0.000000 17 H 3.726926 0.000000 18 H 1.801505 5.105165 0.000000 19 O 4.645872 3.632322 5.277856 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): 1.2390053 0.9756949 0.8555537 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 341.7539494339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705884104440E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-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=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.75D-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=3.19D-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 -0.002018047 -0.000533843 0.001486947 2 6 -0.001389170 -0.000364937 0.001099456 3 6 -0.000856084 -0.000244264 0.000614321 4 1 -0.000057658 -0.000016048 0.000044347 5 6 -0.000503365 -0.000193279 0.000391187 6 1 -0.000006536 -0.000007831 -0.000002594 7 1 -0.000159627 -0.000038785 0.000119707 8 1 -0.000262804 -0.000047920 0.000231900 9 6 -0.000999781 -0.000282016 0.000747691 10 6 -0.001161557 -0.000324903 0.000801252 11 8 0.003351140 0.000398213 -0.002493784 12 16 0.002778319 0.001128006 -0.002947898 13 6 -0.000020101 -0.000073875 -0.000139412 14 6 0.000154910 0.000011102 -0.000081521 15 1 0.000053254 -0.000000883 -0.000049646 16 1 0.000108912 -0.000002689 -0.000068786 17 1 0.000020360 0.000002700 -0.000035800 18 1 0.000017392 0.000009550 -0.000015395 19 8 0.000950440 0.000581701 0.000298027 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351140 RMS 0.000955695 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005550939 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 5.18633 # 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 -1.289245 -1.496343 -0.303255 2 6 0 -0.005377 0.052007 1.686882 3 6 0 -0.502531 -2.084772 0.620387 4 1 0 -0.306778 -3.155079 0.612014 5 6 0 0.157181 -1.286859 1.644943 6 1 0 0.796157 -1.811895 2.354023 7 1 0 0.497983 0.665003 2.435795 8 1 0 -1.742602 -2.070308 -1.112638 9 6 0 -0.923004 0.760035 0.775239 10 6 0 -1.583846 -0.050969 -0.282212 11 8 0 1.066744 -0.766844 -1.412379 12 16 0 1.686285 0.172400 -0.558113 13 6 0 -1.152425 2.074002 0.936591 14 6 0 -2.425302 0.479021 -1.185250 15 1 0 -1.823214 2.646331 0.311818 16 1 0 -2.685400 1.527000 -1.221011 17 1 0 -0.676286 2.671776 1.700343 18 1 0 -2.908156 -0.101772 -1.957725 19 8 0 1.915335 1.564634 -0.589690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.829549 0.000000 3 C 1.348437 2.439344 0.000000 4 H 2.134095 3.395819 1.088093 0.000000 5 C 2.435468 1.349350 1.456571 2.184593 0.000000 6 H 3.392579 2.135805 2.183241 2.460732 1.089379 7 H 3.920203 1.090874 3.443544 4.308926 2.133391 8 H 1.090904 3.919118 2.131047 2.492537 3.439073 9 C 2.527553 1.474597 2.879879 3.966673 2.472440 10 C 1.475242 2.525767 2.473921 3.473621 2.876200 11 O 2.704257 3.380145 2.886467 3.418829 3.231863 12 S 3.421028 2.813577 3.357767 4.051371 3.053039 13 C 3.781971 2.442769 4.221108 5.306954 3.675897 14 C 2.443482 3.779884 3.678371 4.574384 4.218713 15 H 4.221989 3.453383 4.921662 6.003837 4.600997 16 H 3.454291 4.220660 4.604407 5.562345 4.920544 17 H 4.665119 2.704346 4.880701 5.939127 4.045803 18 H 2.702402 4.661860 4.045490 4.763760 4.876468 19 O 4.440828 3.340651 4.541863 5.353276 4.026872 6 7 8 9 10 6 H 0.000000 7 H 2.496120 0.000000 8 H 4.304626 5.009344 0.000000 9 C 3.473168 2.187620 3.499524 0.000000 10 C 3.964216 3.497741 2.189188 1.487495 0.000000 11 O 3.918052 4.145133 3.111476 3.328083 2.969071 12 S 3.634596 3.258559 4.134550 2.988567 3.289342 13 C 4.572339 2.637563 4.660790 1.343569 2.487389 14 C 5.305897 4.657483 2.640158 2.485837 1.343285 15 H 5.559450 3.718184 4.927704 2.140852 2.772291 16 H 6.004192 4.924347 3.720382 2.771153 2.141203 17 H 4.764314 2.438634 5.615804 2.138092 3.488198 18 H 5.936128 5.611840 2.438817 3.486062 2.136287 19 O 4.617245 3.460026 5.183318 3.250628 3.866392 11 12 13 14 15 11 O 0.000000 12 S 1.412722 0.000000 13 C 4.302648 3.729411 0.000000 14 C 3.714586 4.170427 2.943873 0.000000 15 H 4.793170 4.381061 1.080675 2.702028 0.000000 16 H 4.401923 4.624500 2.702678 1.080365 2.084666 17 H 4.954927 4.114516 1.080444 4.024161 1.801136 18 H 4.066885 4.810714 4.024133 1.080364 3.725586 19 O 2.613947 1.411303 3.464122 4.513799 3.994939 16 17 18 19 16 H 0.000000 17 H 3.725770 0.000000 18 H 1.801461 5.104436 0.000000 19 O 4.644001 3.631324 5.283417 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): 1.2364933 0.9672745 0.8498273 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 341.2701329139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000307 -0.000106 0.000195 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758057351044E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.56D-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 -0.001799680 -0.000463948 0.001324904 2 6 -0.001209250 -0.000317309 0.000941838 3 6 -0.000871347 -0.000232956 0.000623130 4 1 -0.000066160 -0.000017111 0.000050060 5 6 -0.000534598 -0.000186821 0.000395556 6 1 -0.000015770 -0.000008610 0.000004229 7 1 -0.000133384 -0.000032868 0.000099733 8 1 -0.000228958 -0.000040345 0.000203896 9 6 -0.000892034 -0.000247061 0.000658915 10 6 -0.001040642 -0.000286048 0.000711129 11 8 0.003120680 0.000402338 -0.002320546 12 16 0.002615479 0.001021257 -0.002699753 13 6 -0.000064711 -0.000083631 -0.000074998 14 6 0.000092632 -0.000024949 -0.000040384 15 1 0.000039621 -0.000002595 -0.000036920 16 1 0.000090796 -0.000007253 -0.000057332 17 1 0.000014123 -0.000000244 -0.000026970 18 1 0.000010947 0.000004161 -0.000009602 19 8 0.000872253 0.000523995 0.000253116 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120680 RMS 0.000878919 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005348308 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.49141 # 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 -1.303879 -1.500000 -0.292420 2 6 0 -0.015151 0.049454 1.694396 3 6 0 -0.510014 -2.086802 0.625777 4 1 0 -0.313872 -3.157096 0.617425 5 6 0 0.152538 -1.288371 1.648446 6 1 0 0.794390 -1.813113 2.355084 7 1 0 0.485820 0.662124 2.445148 8 1 0 -1.765874 -2.075808 -1.095577 9 6 0 -0.930155 0.757739 0.780517 10 6 0 -1.591985 -0.053441 -0.276121 11 8 0 1.086119 -0.764357 -1.426908 12 16 0 1.694506 0.175520 -0.566429 13 6 0 -1.153196 2.073493 0.936239 14 6 0 -2.424994 0.478753 -1.185714 15 1 0 -1.820290 2.646670 0.308293 16 1 0 -2.677857 1.528299 -1.226819 17 1 0 -0.675069 2.671991 1.698183 18 1 0 -2.907496 -0.101657 -1.958683 19 8 0 1.920768 1.567996 -0.588181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.830029 0.000000 3 C 1.348200 2.439350 0.000000 4 H 2.133986 3.395742 1.088150 0.000000 5 C 2.435753 1.349076 1.456818 2.184645 0.000000 6 H 3.392645 2.135655 2.183318 2.460486 1.089342 7 H 3.920724 1.090855 3.443602 4.308889 2.133130 8 H 1.090897 3.919913 2.130813 2.492362 3.439480 9 C 2.527498 1.474474 2.879562 3.966400 2.472264 10 C 1.475060 2.525853 2.473588 3.473423 2.876173 11 O 2.745965 3.408463 2.917193 3.444485 3.256373 12 S 3.445687 2.837278 3.376294 4.067115 3.070229 13 C 3.781819 2.442679 4.221152 5.307086 3.676181 14 C 2.443428 3.779772 3.678413 4.574663 4.218870 15 H 4.221659 3.453308 4.921725 6.004045 4.601370 16 H 3.454202 4.220247 4.604412 5.562606 4.920560 17 H 4.665127 2.704294 4.880923 5.939423 4.046217 18 H 2.702478 4.661918 4.045758 4.764339 4.876831 19 O 4.460764 3.356175 4.554113 5.364103 4.035836 6 7 8 9 10 6 H 0.000000 7 H 2.496023 0.000000 8 H 4.304767 5.010303 0.000000 9 C 3.473124 2.187492 3.499592 0.000000 10 C 3.964148 3.497801 2.188998 1.487454 0.000000 11 O 3.935538 4.169895 3.156509 3.354827 3.000326 12 S 3.646931 3.281356 4.162056 3.007006 3.307223 13 C 4.572955 2.637260 4.660509 1.343579 2.487208 14 C 5.306066 4.657212 2.639763 2.485647 1.343314 15 H 5.560177 3.717891 4.927029 2.140887 2.772051 16 H 6.004295 4.923662 3.720017 2.770853 2.141225 17 H 4.765185 2.438274 5.615741 2.138116 3.488065 18 H 5.936466 5.611745 2.438345 3.485923 2.136330 19 O 4.622060 3.475739 5.208271 3.264600 3.881478 11 12 13 14 15 11 O 0.000000 12 S 1.412065 0.000000 13 C 4.318841 3.737608 0.000000 14 C 3.732480 4.176810 2.943357 0.000000 15 H 4.805542 4.384690 1.080677 2.701404 0.000000 16 H 4.411782 4.624250 2.701971 1.080359 2.083925 17 H 4.967541 4.120160 1.080447 4.023604 1.801102 18 H 4.083003 4.815975 4.023608 1.080354 3.724849 19 O 2.615334 1.410907 3.468233 4.519860 3.995336 16 17 18 19 16 H 0.000000 17 H 3.724893 0.000000 18 H 1.801420 5.103874 0.000000 19 O 4.642929 3.631065 5.289437 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): 1.2341082 0.9587462 0.8440010 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 340.7852383235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000336 -0.000118 0.000219 Rot= 1.000000 0.000065 0.000019 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.805745776768E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-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=3.23D-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=2.35D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001601491 -0.000401925 0.001175959 2 6 -0.001050762 -0.000274717 0.000805248 3 6 -0.000875199 -0.000223177 0.000626647 4 1 -0.000072503 -0.000017802 0.000054550 5 6 -0.000557237 -0.000181764 0.000399684 6 1 -0.000023508 -0.000009499 0.000010388 7 1 -0.000110423 -0.000027455 0.000082407 8 1 -0.000199014 -0.000034009 0.000177833 9 6 -0.000793087 -0.000217301 0.000578313 10 6 -0.000928200 -0.000252030 0.000629002 11 8 0.002900394 0.000403489 -0.002153063 12 16 0.002464597 0.000922668 -0.002475990 13 6 -0.000105729 -0.000089870 -0.000020652 14 6 0.000036324 -0.000051049 -0.000004672 15 1 0.000027438 -0.000003860 -0.000026173 16 1 0.000074467 -0.000010292 -0.000047048 17 1 0.000008089 -0.000002440 -0.000019163 18 1 0.000004872 0.000000113 -0.000004539 19 8 0.000800973 0.000470918 0.000211268 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900394 RMS 0.000808833 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 = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005081639 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.79649 # 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 -1.318076 -1.503487 -0.281909 2 6 0 -0.024425 0.047010 1.701419 3 6 0 -0.518198 -2.088906 0.631646 4 1 0 -0.322257 -3.159292 0.623734 5 6 0 0.147280 -1.289954 1.652298 6 1 0 0.791599 -1.814446 2.356819 7 1 0 0.474811 0.659432 2.453499 8 1 0 -1.787941 -2.080942 -1.079284 9 6 0 -0.937100 0.755546 0.785581 10 6 0 -1.599918 -0.055815 -0.270244 11 8 0 1.105758 -0.761662 -1.441642 12 16 0 1.702982 0.178604 -0.574760 13 6 0 -1.154396 2.072846 0.936307 14 6 0 -2.425117 0.478245 -1.185874 15 1 0 -1.818247 2.646770 0.305614 16 1 0 -2.671208 1.529183 -1.232028 17 1 0 -0.674406 2.671955 1.696602 18 1 0 -2.907390 -0.101910 -1.959166 19 8 0 1.926227 1.571316 -0.586815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.830399 0.000000 3 C 1.347999 2.439337 0.000000 4 H 2.133901 3.395656 1.088201 0.000000 5 C 2.435984 1.348840 1.457023 2.184681 0.000000 6 H 3.392684 2.135524 2.183373 2.460258 1.089306 7 H 3.921112 1.090836 3.443629 4.308830 2.132911 8 H 1.090888 3.920520 2.130632 2.492256 3.439809 9 C 2.527431 1.474366 2.879250 3.966129 2.472074 10 C 1.474899 2.525906 2.473254 3.473210 2.876103 11 O 2.787518 3.436582 2.949123 3.471834 3.281803 12 S 3.470157 2.860462 3.395682 4.084059 3.088148 13 C 3.781666 2.442589 4.221107 5.307111 3.676334 14 C 2.443349 3.779649 3.678313 4.574755 4.218883 15 H 4.221373 3.453233 4.921692 6.004127 4.601593 16 H 3.454096 4.219882 4.604270 5.562663 4.920442 17 H 4.665097 2.704225 4.881018 5.939571 4.046462 18 H 2.702504 4.661925 4.045825 4.764648 4.877000 19 O 4.480277 3.371137 4.566956 5.375850 4.045386 6 7 8 9 10 6 H 0.000000 7 H 2.495952 0.000000 8 H 4.304863 5.011014 0.000000 9 C 3.473045 2.187391 3.499617 0.000000 10 C 3.964037 3.497835 2.188845 1.487414 0.000000 11 O 3.954156 4.194011 3.200828 3.381672 3.031678 12 S 3.660194 3.303021 4.188872 3.025462 3.325181 13 C 4.573378 2.637029 4.660251 1.343583 2.487056 14 C 5.306068 4.656978 2.639469 2.485503 1.343336 15 H 5.560682 3.717665 4.926472 2.140916 2.771867 16 H 6.004224 4.923110 3.719744 2.770630 2.141240 17 H 4.765800 2.437999 5.615651 2.138128 3.487948 18 H 5.936583 5.611643 2.438017 3.485816 2.136368 19 O 4.627715 3.490222 5.232262 3.278352 3.896340 11 12 13 14 15 11 O 0.000000 12 S 1.411475 0.000000 13 C 4.335594 3.746476 0.000000 14 C 3.750982 4.183832 2.942980 0.000000 15 H 4.818726 4.389300 1.080676 2.700986 0.000000 16 H 4.422373 4.624890 2.701474 1.080352 2.083480 17 H 4.980691 4.126482 1.080449 4.023185 1.801070 18 H 4.099812 4.821908 4.023222 1.080346 3.724340 19 O 2.616617 1.410542 3.472992 4.526352 3.996763 16 17 18 19 16 H 0.000000 17 H 3.724247 0.000000 18 H 1.801382 5.103448 0.000000 19 O 4.642680 3.631624 5.295930 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): 1.2318411 0.9501278 0.8380817 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 340.2998034292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849379966331E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-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=7.11D-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=7.35D-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 -0.001422244 -0.000347454 0.001040340 2 6 -0.000913361 -0.000237571 0.000688834 3 6 -0.000867621 -0.000213875 0.000623755 4 1 -0.000076704 -0.000018014 0.000057673 5 6 -0.000571268 -0.000177000 0.000402372 6 1 -0.000029763 -0.000010341 0.000015744 7 1 -0.000090857 -0.000022732 0.000067659 8 1 -0.000172659 -0.000028745 0.000153954 9 6 -0.000703961 -0.000192049 0.000506641 10 6 -0.000825245 -0.000222430 0.000555218 11 8 0.002688298 0.000401134 -0.001990818 12 16 0.002324324 0.000832446 -0.002275060 13 6 -0.000141608 -0.000093090 0.000023847 14 6 -0.000012698 -0.000068807 0.000025225 15 1 0.000016920 -0.000004755 -0.000017308 16 1 0.000059995 -0.000012093 -0.000037969 17 1 0.000002521 -0.000003994 -0.000012442 18 1 -0.000000527 -0.000002790 -0.000000296 19 8 0.000736459 0.000422159 0.000172629 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688298 RMS 0.000744786 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004780987 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.10157 # OF POINTS ALONG THE PATH = 20 # 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 -1.331810 -1.506806 -0.271752 2 6 0 -0.033232 0.044672 1.707990 3 6 0 -0.527023 -2.091081 0.637965 4 1 0 -0.331830 -3.161658 0.630889 5 6 0 0.141427 -1.291615 1.656510 6 1 0 0.787800 -1.815906 2.359244 7 1 0 0.464893 0.656932 2.460910 8 1 0 -1.808780 -2.085717 -1.063820 9 6 0 -0.943834 0.753450 0.790431 10 6 0 -1.607624 -0.058090 -0.264592 11 8 0 1.125584 -0.758771 -1.456514 12 16 0 1.711719 0.181647 -0.583115 13 6 0 -1.156039 2.072072 0.936779 14 6 0 -2.425676 0.477533 -1.185730 15 1 0 -1.817083 2.646644 0.303738 16 1 0 -2.665466 1.529701 -1.236618 17 1 0 -0.674342 2.671693 1.695594 18 1 0 -2.907853 -0.102473 -1.959184 19 8 0 1.931715 1.574586 -0.585607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.830683 0.000000 3 C 1.347830 2.439309 0.000000 4 H 2.133836 3.395564 1.088248 0.000000 5 C 2.436171 1.348636 1.457191 2.184704 0.000000 6 H 3.392702 2.135410 2.183411 2.460047 1.089272 7 H 3.921396 1.090816 3.443633 4.308755 2.132727 8 H 1.090876 3.920977 2.130493 2.492202 3.440073 9 C 2.527353 1.474272 2.878947 3.965863 2.471877 10 C 1.474755 2.525936 2.472926 3.472991 2.876004 11 O 2.828782 3.464457 2.982114 3.500739 3.308083 12 S 3.494408 2.883189 3.415889 4.102144 3.106806 13 C 3.781509 2.442501 4.220995 5.307053 3.676387 14 C 2.443256 3.779520 3.678114 4.574713 4.218795 15 H 4.221117 3.453159 4.921586 6.004113 4.601700 16 H 3.453980 4.219560 4.604028 5.562580 4.920230 17 H 4.665037 2.704148 4.881015 5.939604 4.046581 18 H 2.702497 4.661895 4.045751 4.764765 4.877029 19 O 4.499342 3.385593 4.580353 5.388460 4.055531 6 7 8 9 10 6 H 0.000000 7 H 2.495903 0.000000 8 H 4.304926 5.011530 0.000000 9 C 3.472941 2.187311 3.499606 0.000000 10 C 3.963898 3.497848 2.188721 1.487376 0.000000 11 O 3.973870 4.217457 3.244300 3.408529 3.063015 12 S 3.674414 3.323636 4.214964 3.043937 3.343198 13 C 4.573651 2.636857 4.660008 1.343582 2.486928 14 C 5.305952 4.656775 2.639256 2.485396 1.343352 15 H 5.561014 3.717494 4.926005 2.140939 2.771725 16 H 6.004028 4.922660 3.719545 2.770471 2.141249 17 H 4.766218 2.437791 5.615538 2.138131 3.487845 18 H 5.936541 5.611536 2.437805 3.485736 2.136400 19 O 4.634233 3.503558 5.255264 3.291888 3.910960 11 12 13 14 15 11 O 0.000000 12 S 1.410946 0.000000 13 C 4.352853 3.756038 0.000000 14 C 3.770042 4.191506 2.942716 0.000000 15 H 4.832663 4.394902 1.080673 2.700730 0.000000 16 H 4.433680 4.626452 2.701147 1.080346 2.083269 17 H 4.994358 4.133538 1.080452 4.022876 1.801041 18 H 4.117283 4.828533 4.022947 1.080339 3.724008 19 O 2.617801 1.410207 3.478416 4.533269 3.999217 16 17 18 19 16 H 0.000000 17 H 3.723787 0.000000 18 H 1.801345 5.103133 0.000000 19 O 4.643264 3.633051 5.302891 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): 1.2296824 0.9414385 0.8320786 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 339.8144510382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889344764562E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=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=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.24D-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 -0.001260788 -0.000300095 0.000918037 2 6 -0.000796241 -0.000205934 0.000591386 3 6 -0.000849265 -0.000204274 0.000613913 4 1 -0.000078858 -0.000017712 0.000059371 5 6 -0.000577034 -0.000171664 0.000402749 6 1 -0.000034610 -0.000011014 0.000020219 7 1 -0.000074664 -0.000018802 0.000055385 8 1 -0.000149566 -0.000024397 0.000132425 9 6 -0.000625115 -0.000170599 0.000444128 10 6 -0.000732321 -0.000196762 0.000489755 11 8 0.002483400 0.000395132 -0.001834088 12 16 0.002193564 0.000750480 -0.002094836 13 6 -0.000171288 -0.000093866 0.000059092 14 6 -0.000053697 -0.000079876 0.000049325 15 1 0.000008180 -0.000005352 -0.000010185 16 1 0.000047412 -0.000012932 -0.000030100 17 1 -0.000002397 -0.000005017 -0.000006803 18 1 -0.000005055 -0.000004752 0.000003101 19 8 0.000678343 0.000377436 0.000137124 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483400 RMS 0.000686145 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004474719 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.40666 # 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 -1.345063 -1.509961 -0.261968 2 6 0 -0.041623 0.042433 1.714166 3 6 0 -0.536409 -2.093321 0.644690 4 1 0 -0.342449 -3.164172 0.638807 5 6 0 0.135010 -1.293353 1.661086 6 1 0 0.783033 -1.817496 2.362359 7 1 0 0.455955 0.654616 2.467481 8 1 0 -1.828390 -2.090144 -1.049220 9 6 0 -0.950371 0.751442 0.795081 10 6 0 -1.615100 -0.060273 -0.259164 11 8 0 1.145513 -0.755696 -1.471460 12 16 0 1.720721 0.184643 -0.591507 13 6 0 -1.158120 2.071185 0.937631 14 6 0 -2.426660 0.476651 -1.185290 15 1 0 -1.816761 2.646311 0.302599 16 1 0 -2.660618 1.529903 -1.240588 17 1 0 -0.674895 2.671232 1.695140 18 1 0 -2.908871 -0.103289 -1.958764 19 8 0 1.937240 1.577798 -0.584573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.830899 0.000000 3 C 1.347686 2.439269 0.000000 4 H 2.133786 3.395468 1.088291 0.000000 5 C 2.436323 1.348459 1.457330 2.184715 0.000000 6 H 3.392707 2.135309 2.183436 2.459853 1.089240 7 H 3.921601 1.090796 3.443619 4.308670 2.132572 8 H 1.090863 3.921316 2.130389 2.492186 3.440286 9 C 2.527268 1.474189 2.878656 3.965605 2.471681 10 C 1.474626 2.525947 2.472611 3.472777 2.875887 11 O 2.869627 3.492064 3.015990 3.531007 3.335121 12 S 3.518425 2.905547 3.436850 4.121274 3.126200 13 C 3.781348 2.442418 4.220835 5.306937 3.676369 14 C 2.443154 3.779390 3.677857 4.574588 4.218640 15 H 4.220881 3.453088 4.921426 6.004027 4.601723 16 H 3.453861 4.219274 4.603725 5.562407 4.919961 17 H 4.664951 2.704067 4.880941 5.939553 4.046609 18 H 2.702469 4.661840 4.045587 4.764756 4.876963 19 O 4.517947 3.399623 4.594251 5.401843 4.066267 6 7 8 9 10 6 H 0.000000 7 H 2.495870 0.000000 8 H 4.304966 5.011898 0.000000 9 C 3.472822 2.187247 3.499568 0.000000 10 C 3.963742 3.497846 2.188619 1.487340 0.000000 11 O 3.994618 4.240250 3.286813 3.435317 3.094230 12 S 3.689599 3.343338 4.240324 3.062453 3.361270 13 C 4.573813 2.636730 4.659774 1.343578 2.486818 14 C 5.305756 4.656595 2.639105 2.485319 1.343364 15 H 5.561215 3.717365 4.925602 2.140957 2.771614 16 H 6.003752 4.922289 3.719403 2.770360 2.141252 17 H 4.766488 2.437637 5.615404 2.138126 3.487751 18 H 5.936392 5.611427 2.437684 3.485678 2.136430 19 O 4.641618 3.515892 5.277278 3.305238 3.925338 11 12 13 14 15 11 O 0.000000 12 S 1.410467 0.000000 13 C 4.370550 3.766302 0.000000 14 C 3.789590 4.199835 2.942538 0.000000 15 H 4.847268 4.401479 1.080668 2.700595 0.000000 16 H 4.445661 4.628949 2.700949 1.080340 2.083240 17 H 5.008501 4.141359 1.080454 4.022654 1.801013 18 H 4.135352 4.835847 4.022756 1.080333 3.723810 19 O 2.618892 1.409897 3.484507 4.540595 4.002664 16 17 18 19 16 H 0.000000 17 H 3.723470 0.000000 18 H 1.801311 5.102903 0.000000 19 O 4.644669 3.635373 5.310296 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): 1.2276220 0.9326977 0.8260022 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 339.3297953818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000425 -0.000144 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.925979796534E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-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 -0.001115943 -0.000259300 0.000808725 2 6 -0.000698167 -0.000179536 0.000511391 3 6 -0.000821325 -0.000193902 0.000597197 4 1 -0.000079135 -0.000016938 0.000059687 5 6 -0.000575229 -0.000165260 0.000400339 6 1 -0.000038149 -0.000011443 0.000023776 7 1 -0.000061670 -0.000015670 0.000045431 8 1 -0.000129404 -0.000020816 0.000113305 9 6 -0.000556506 -0.000152282 0.000390608 10 6 -0.000649536 -0.000174521 0.000432304 11 8 0.002285574 0.000385684 -0.001683653 12 16 0.002071402 0.000676420 -0.001933006 13 6 -0.000194277 -0.000092730 0.000085911 14 6 -0.000086458 -0.000085777 0.000067938 15 1 0.000001231 -0.000005713 -0.000004640 16 1 0.000036669 -0.000013075 -0.000023391 17 1 -0.000006556 -0.000005629 -0.000002192 18 1 -0.000008619 -0.000005975 0.000005685 19 8 0.000626100 0.000336463 0.000104584 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285574 RMS 0.000632343 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004185977 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.71175 # 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 -1.357829 -1.512961 -0.252565 2 6 0 -0.049673 0.040281 1.720018 3 6 0 -0.546267 -2.095611 0.651765 4 1 0 -0.353948 -3.166805 0.647379 5 6 0 0.128068 -1.295166 1.666016 6 1 0 0.777351 -1.819213 2.366146 7 1 0 0.447842 0.652464 2.473346 8 1 0 -1.846798 -2.094243 -1.035491 9 6 0 -0.956733 0.749513 0.799556 10 6 0 -1.622349 -0.062370 -0.253952 11 8 0 1.165459 -0.752452 -1.486415 12 16 0 1.729994 0.187587 -0.599949 13 6 0 -1.160622 2.070200 0.938832 14 6 0 -2.428047 0.475631 -1.184573 15 1 0 -1.817213 2.645795 0.302113 16 1 0 -2.656635 1.529833 -1.243952 17 1 0 -0.676062 2.670598 1.695210 18 1 0 -2.910405 -0.104306 -1.957948 19 8 0 1.942809 1.580946 -0.583728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831062 0.000000 3 C 1.347564 2.439222 0.000000 4 H 2.133748 3.395370 1.088330 0.000000 5 C 2.436448 1.348305 1.457444 2.184718 0.000000 6 H 3.392703 2.135221 2.183451 2.459674 1.089209 7 H 3.921748 1.090776 3.443592 4.308577 2.132440 8 H 1.090850 3.921566 2.130310 2.492197 3.440460 9 C 2.527177 1.474116 2.878377 3.965357 2.471489 10 C 1.474512 2.525947 2.472316 3.472572 2.875765 11 O 2.909938 3.519401 3.050557 3.562411 3.362818 12 S 3.542202 2.927655 3.458489 4.141327 3.146320 13 C 3.781184 2.442341 4.220642 5.306777 3.676303 14 C 2.443052 3.779265 3.677570 4.574416 4.218448 15 H 4.220657 3.453021 4.921228 6.003888 4.601686 16 H 3.453743 4.219021 4.603395 5.562186 4.919665 17 H 4.664847 2.703988 4.880817 5.939443 4.046574 18 H 2.702431 4.661773 4.045374 4.764673 4.876841 19 O 4.536093 3.413339 4.608581 5.415889 4.077580 6 7 8 9 10 6 H 0.000000 7 H 2.495848 0.000000 8 H 4.304990 5.012157 0.000000 9 C 3.472694 2.187195 3.499509 0.000000 10 C 3.963581 3.497833 2.188535 1.487306 0.000000 11 O 4.016321 4.262449 3.328277 3.461974 3.125228 12 S 3.705738 3.362316 4.264961 3.081052 3.379408 13 C 4.573893 2.636639 4.659547 1.343571 2.486721 14 C 5.305515 4.656434 2.639002 2.485266 1.343373 15 H 5.561321 3.717269 4.925243 2.140972 2.771523 16 H 6.003430 4.921977 3.719304 2.770287 2.141252 17 H 4.766652 2.437523 5.615253 2.138116 3.487665 18 H 5.936181 5.611318 2.437629 3.485638 2.136457 19 O 4.649853 3.527423 5.298323 3.318449 3.939491 11 12 13 14 15 11 O 0.000000 12 S 1.410034 0.000000 13 C 4.388604 3.777267 0.000000 14 C 3.809538 4.208807 2.942425 0.000000 15 H 4.862432 4.408988 1.080662 2.700549 0.000000 16 H 4.458253 4.632373 2.700851 1.080334 2.083343 17 H 5.023068 4.149964 1.080456 4.022497 1.800988 18 H 4.153927 4.843828 4.022630 1.080326 3.723708 19 O 2.619898 1.409610 3.491253 4.548309 4.007042 16 17 18 19 16 H 0.000000 17 H 3.723263 0.000000 18 H 1.801278 5.102739 0.000000 19 O 4.646869 3.638597 5.318105 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): 1.2256499 0.9239227 0.8198635 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 338.8463673918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959583589560E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-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=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-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=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.01D-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 -0.000986496 -0.000224386 0.000711765 2 6 -0.000617485 -0.000157847 0.000447036 3 6 -0.000785326 -0.000182590 0.000574243 4 1 -0.000077773 -0.000015792 0.000058741 5 6 -0.000566849 -0.000157647 0.000395048 6 1 -0.000040520 -0.000011598 0.000026441 7 1 -0.000051585 -0.000013263 0.000037616 8 1 -0.000111842 -0.000017869 0.000096551 9 6 -0.000497698 -0.000136529 0.000345579 10 6 -0.000576602 -0.000155230 0.000382384 11 8 0.002095317 0.000373205 -0.001540571 12 16 0.001957037 0.000609756 -0.001787292 13 6 -0.000210577 -0.000090151 0.000105302 14 6 -0.000111249 -0.000087842 0.000081596 15 1 -0.000004011 -0.000005884 -0.000000488 16 1 0.000027665 -0.000012739 -0.000017763 17 1 -0.000009922 -0.000005930 0.000001476 18 1 -0.000011220 -0.000006644 0.000007525 19 8 0.000579135 0.000298978 0.000074812 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095317 RMS 0.000582899 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003928185 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.01685 # 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 -1.370109 -1.515812 -0.243541 2 6 0 -0.057471 0.038201 1.725632 3 6 0 -0.556495 -2.097937 0.659128 4 1 0 -0.366142 -3.169524 0.656482 5 6 0 0.120643 -1.297045 1.671291 6 1 0 0.770821 -1.821048 2.370577 7 1 0 0.440365 0.650449 2.478666 8 1 0 -1.864043 -2.098038 -1.022624 9 6 0 -0.962958 0.747649 0.803892 10 6 0 -1.629386 -0.064390 -0.248938 11 8 0 1.185337 -0.749056 -1.501327 12 16 0 1.739546 0.190478 -0.608458 13 6 0 -1.163519 2.069131 0.940349 14 6 0 -2.429804 0.474502 -1.183600 15 1 0 -1.818345 2.645124 0.302187 16 1 0 -2.653466 1.529537 -1.246737 17 1 0 -0.677819 2.669820 1.695766 18 1 0 -2.912397 -0.105477 -1.956788 19 8 0 1.948434 1.584024 -0.583091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831187 0.000000 3 C 1.347460 2.439169 0.000000 4 H 2.133718 3.395270 1.088365 0.000000 5 C 2.436552 1.348169 1.457539 2.184714 0.000000 6 H 3.392693 2.135142 2.183460 2.459511 1.089179 7 H 3.921852 1.090756 3.443556 4.308480 2.132325 8 H 1.090838 3.921751 2.130251 2.492225 3.440603 9 C 2.527083 1.474051 2.878112 3.965118 2.471305 10 C 1.474409 2.525939 2.472042 3.472380 2.875643 11 O 2.949618 3.546493 3.085616 3.594703 3.391072 12 S 3.565746 2.949650 3.480721 4.162163 3.167148 13 C 3.781018 2.442271 4.220429 5.306590 3.676206 14 C 2.442952 3.779147 3.677278 4.574224 4.218242 15 H 4.220442 3.452959 4.921006 6.003711 4.601611 16 H 3.453629 4.218797 4.603061 5.561947 4.919363 17 H 4.664729 2.703912 4.880660 5.939291 4.046499 18 H 2.702390 4.661701 4.045143 4.764554 4.876692 19 O 4.553790 3.426868 4.623269 5.430471 4.089452 6 7 8 9 10 6 H 0.000000 7 H 2.495834 0.000000 8 H 4.305003 5.012336 0.000000 9 C 3.472564 2.187151 3.499436 0.000000 10 C 3.963420 3.497812 2.188465 1.487274 0.000000 11 O 4.038890 4.284150 3.368624 3.488457 3.155933 12 S 3.722810 3.380796 4.288903 3.099790 3.397634 13 C 4.573917 2.636574 4.659323 1.343562 2.486634 14 C 5.305255 4.656289 2.638931 2.485231 1.343379 15 H 5.561359 3.717198 4.924916 2.140983 2.771446 16 H 6.003093 4.921708 3.719235 2.770243 2.141248 17 H 4.766741 2.437442 5.615090 2.138102 3.487586 18 H 5.935939 5.611211 2.437623 3.485612 2.136483 19 O 4.658910 3.538388 5.318434 3.331583 3.953444 11 12 13 14 15 11 O 0.000000 12 S 1.409640 0.000000 13 C 4.406936 3.788922 0.000000 14 C 3.829790 4.218405 2.942360 0.000000 15 H 4.878035 4.417369 1.080656 2.700564 0.000000 16 H 4.471376 4.636705 2.700824 1.080328 2.083537 17 H 5.038002 4.159356 1.080456 4.022390 1.800965 18 H 4.172897 4.852438 4.022549 1.080320 3.723671 19 O 2.620827 1.409344 3.498635 4.556382 4.012265 16 17 18 19 16 H 0.000000 17 H 3.723137 0.000000 18 H 1.801246 5.102623 0.000000 19 O 4.649825 3.642711 5.326268 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): 1.2237558 0.9151285 0.8136729 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 338.3645749414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000477 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990419983435E-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=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.89D-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 -0.000871114 -0.000194622 0.000626247 2 6 -0.000552271 -0.000140161 0.000396360 3 6 -0.000743061 -0.000170423 0.000546086 4 1 -0.000075038 -0.000014409 0.000056721 5 6 -0.000553057 -0.000148957 0.000387113 6 1 -0.000041887 -0.000011491 0.000028294 7 1 -0.000044040 -0.000011461 0.000031724 8 1 -0.000096573 -0.000015437 0.000082032 9 6 -0.000447905 -0.000122873 0.000308281 10 6 -0.000512883 -0.000138445 0.000339346 11 8 0.001913507 0.000358249 -0.001405954 12 16 0.001849730 0.000549845 -0.001655617 13 6 -0.000220614 -0.000086498 0.000118343 14 6 -0.000128743 -0.000087177 0.000090994 15 1 -0.000007713 -0.000005896 0.000002463 16 1 0.000020244 -0.000012105 -0.000013099 17 1 -0.000012516 -0.000006000 0.000004306 18 1 -0.000012916 -0.000006908 0.000008711 19 8 0.000536850 0.000264769 0.000047647 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913507 RMS 0.000537427 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003705960 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.32195 # 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 -1.381910 -1.518526 -0.234889 2 6 0 -0.065118 0.036179 1.731100 3 6 0 -0.566995 -2.100281 0.666710 4 1 0 -0.378843 -3.172291 0.665981 5 6 0 0.112779 -1.298981 1.676896 6 1 0 0.763512 -1.822986 2.375619 7 1 0 0.433318 0.648540 2.483617 8 1 0 -1.880172 -2.101551 -1.010594 9 6 0 -0.969088 0.745841 0.808130 10 6 0 -1.636232 -0.066340 -0.244096 11 8 0 1.205072 -0.745521 -1.516152 12 16 0 1.749382 0.193311 -0.617049 13 6 0 -1.166774 2.067996 0.942146 14 6 0 -2.431895 0.473288 -1.182394 15 1 0 -1.820050 2.644331 0.302718 16 1 0 -2.651054 1.529050 -1.248978 17 1 0 -0.680135 2.668921 1.696769 18 1 0 -2.914774 -0.106763 -1.955340 19 8 0 1.954124 1.587028 -0.582676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831283 0.000000 3 C 1.347371 2.439112 0.000000 4 H 2.133694 3.395170 1.088397 0.000000 5 C 2.436641 1.348049 1.457618 2.184704 0.000000 6 H 3.392681 2.135070 2.183463 2.459362 1.089151 7 H 3.921926 1.090736 3.443514 4.308382 2.132224 8 H 1.090826 3.921887 2.130208 2.492263 3.440723 9 C 2.526988 1.473994 2.877862 3.964890 2.471131 10 C 1.474316 2.525927 2.471791 3.472204 2.875526 11 O 2.988586 3.573385 3.120974 3.627631 3.419792 12 S 3.589070 2.971683 3.503456 4.183633 3.188665 13 C 3.780851 2.442207 4.220205 5.306384 3.676091 14 C 2.442858 3.779041 3.676995 4.574031 4.218038 15 H 4.220233 3.452901 4.920770 6.003510 4.601511 16 H 3.453522 4.218601 4.602738 5.561710 4.919071 17 H 4.664601 2.703841 4.880482 5.939113 4.046400 18 H 2.702351 4.661632 4.044914 4.764424 4.876536 19 O 4.571055 3.440352 4.638238 5.445456 4.101860 6 7 8 9 10 6 H 0.000000 7 H 2.495823 0.000000 8 H 4.305009 5.012459 0.000000 9 C 3.472434 2.187114 3.499353 0.000000 10 C 3.963267 3.497786 2.188404 1.487245 0.000000 11 O 4.062239 4.305480 3.407806 3.514743 3.186287 12 S 3.740782 3.399027 4.312184 3.118734 3.415976 13 C 4.573903 2.636529 4.659105 1.343553 2.486554 14 C 5.304994 4.656157 2.638884 2.485211 1.343385 15 H 5.561352 3.717146 4.924612 2.140991 2.771377 16 H 6.002758 4.921474 3.719187 2.770219 2.141242 17 H 4.766779 2.437385 5.614919 2.138086 3.487511 18 H 5.935690 5.611109 2.437648 3.485598 2.136507 19 O 4.668753 3.549050 5.337655 3.344713 3.967230 11 12 13 14 15 11 O 0.000000 12 S 1.409279 0.000000 13 C 4.425467 3.801249 0.000000 14 C 3.850249 4.228603 2.942329 0.000000 15 H 4.893950 4.426547 1.080648 2.700619 0.000000 16 H 4.484948 4.641914 2.700847 1.080323 2.083789 17 H 5.053245 4.169526 1.080456 4.022319 1.800942 18 H 4.192139 4.861627 4.022500 1.080313 3.723676 19 O 2.621687 1.409095 3.506624 4.564783 4.018234 16 17 18 19 16 H 0.000000 17 H 3.723071 0.000000 18 H 1.801215 5.102542 0.000000 19 O 4.653491 3.647695 5.334726 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): 1.2219292 0.9063275 0.8074404 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 337.8846940326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000498 -0.000156 0.000342 Rot= 1.000000 0.000052 0.000009 0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101872534943E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.77D-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 -0.000768450 -0.000169290 0.000551099 2 6 -0.000500421 -0.000125715 0.000357310 3 6 -0.000696332 -0.000157642 0.000514040 4 1 -0.000071230 -0.000012920 0.000053855 5 6 -0.000535133 -0.000139512 0.000376999 6 1 -0.000042433 -0.000011164 0.000029446 7 1 -0.000038629 -0.000010124 0.000027517 8 1 -0.000083288 -0.000013423 0.000069536 9 6 -0.000406103 -0.000110933 0.000277804 10 6 -0.000457497 -0.000123747 0.000302458 11 8 0.001741192 0.000341445 -0.001280718 12 16 0.001748750 0.000496072 -0.001536256 13 6 -0.000225123 -0.000082061 0.000126143 14 6 -0.000139874 -0.000084654 0.000096869 15 1 -0.000010083 -0.000005784 0.000004409 16 1 0.000014213 -0.000011293 -0.000009272 17 1 -0.000014417 -0.000005907 0.000006424 18 1 -0.000013822 -0.000006897 0.000009352 19 8 0.000498679 0.000233548 0.000022985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748750 RMS 0.000495625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003518709 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.62706 # 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 -1.393239 -1.521109 -0.226598 2 6 0 -0.072715 0.034199 1.736516 3 6 0 -0.577666 -2.102624 0.674447 4 1 0 -0.391860 -3.175071 0.675743 5 6 0 0.104514 -1.300961 1.682816 6 1 0 0.755491 -1.825009 2.381237 7 1 0 0.426485 0.646702 2.488380 8 1 0 -1.895233 -2.104808 -0.999369 9 6 0 -0.975171 0.744078 0.812313 10 6 0 -1.642909 -0.068228 -0.239400 11 8 0 1.224594 -0.741864 -1.530862 12 16 0 1.759508 0.196084 -0.625738 13 6 0 -1.170348 2.066811 0.944187 14 6 0 -2.434278 0.472008 -1.180980 15 1 0 -1.822212 2.643446 0.303603 16 1 0 -2.649339 1.528405 -1.250710 17 1 0 -0.682967 2.667927 1.698176 18 1 0 -2.917458 -0.108129 -1.953661 19 8 0 1.959890 1.589951 -0.582500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831357 0.000000 3 C 1.347294 2.439052 0.000000 4 H 2.133675 3.395071 1.088425 0.000000 5 C 2.436717 1.347941 1.457684 2.184691 0.000000 6 H 3.392668 2.135005 2.183463 2.459226 1.089123 7 H 3.921978 1.090716 3.443467 4.308282 2.132133 8 H 1.090815 3.921988 2.130175 2.492306 3.440825 9 C 2.526893 1.473942 2.877625 3.964673 2.470967 10 C 1.474233 2.525914 2.471563 3.472044 2.875419 11 O 3.026777 3.600145 3.156452 3.660946 3.448897 12 S 3.612185 2.993909 3.526602 4.205583 3.210852 13 C 3.780686 2.442149 4.219978 5.306169 3.675967 14 C 2.442770 3.778947 3.676731 4.573848 4.217845 15 H 4.220030 3.452847 4.920529 6.003295 4.601397 16 H 3.453423 4.218431 4.602437 5.561485 4.918800 17 H 4.664469 2.703775 4.880294 5.938918 4.046287 18 H 2.702315 4.661569 4.044699 4.764300 4.876385 19 O 4.587901 3.453937 4.653409 5.460709 4.114784 6 7 8 9 10 6 H 0.000000 7 H 2.495813 0.000000 8 H 4.305011 5.012542 0.000000 9 C 3.472308 2.187081 3.499265 0.000000 10 C 3.963123 3.497757 2.188351 1.487217 0.000000 11 O 4.086291 4.326592 3.445783 3.540827 3.216245 12 S 3.759623 3.417271 4.334840 3.137954 3.434466 13 C 4.573864 2.636497 4.658892 1.343543 2.486480 14 C 5.304744 4.656038 2.638851 2.485203 1.343389 15 H 5.561314 3.717106 4.924326 2.140997 2.771314 16 H 6.002441 4.921269 3.719151 2.770212 2.141235 17 H 4.766782 2.437347 5.614743 2.138068 3.487440 18 H 5.935451 5.611013 2.437693 3.485592 2.136530 19 O 4.679345 3.559685 5.356024 3.357914 3.980884 11 12 13 14 15 11 O 0.000000 12 S 1.408946 0.000000 13 C 4.444127 3.814228 0.000000 14 C 3.870820 4.239371 2.942320 0.000000 15 H 4.910053 4.436437 1.080641 2.700695 0.000000 16 H 4.498885 4.647967 2.700902 1.080318 2.084070 17 H 5.068743 4.180463 1.080454 4.022274 1.800920 18 H 4.211529 4.871339 4.022472 1.080305 3.723704 19 O 2.622483 1.408860 3.515189 4.573476 4.024838 16 17 18 19 16 H 0.000000 17 H 3.723045 0.000000 18 H 1.801186 5.102486 0.000000 19 O 4.657820 3.653520 5.343415 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): 1.2201594 0.8975302 0.8011752 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 337.4068931491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000516 -0.000157 0.000357 Rot= 1.000000 0.000050 0.000010 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104471526695E-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=2.08D-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 -0.000677113 -0.000147668 0.000485136 2 6 -0.000459767 -0.000113779 0.000327870 3 6 -0.000646889 -0.000144575 0.000479487 4 1 -0.000066640 -0.000011444 0.000050376 5 6 -0.000514373 -0.000129695 0.000365340 6 1 -0.000042344 -0.000010667 0.000030037 7 1 -0.000034941 -0.000009115 0.000024733 8 1 -0.000071711 -0.000011749 0.000058825 9 6 -0.000371152 -0.000100403 0.000253132 10 6 -0.000409414 -0.000110801 0.000270957 11 8 0.001579368 0.000323392 -0.001165540 12 16 0.001653408 0.000447779 -0.001427779 13 6 -0.000225032 -0.000077088 0.000129776 14 6 -0.000145734 -0.000080944 0.000099977 15 1 -0.000011358 -0.000005566 0.000005545 16 1 0.000009367 -0.000010391 -0.000006153 17 1 -0.000015714 -0.000005695 0.000007949 18 1 -0.000014077 -0.000006705 0.000009559 19 8 0.000464117 0.000205114 0.000000772 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653408 RMS 0.000457252 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 = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003361588 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.93217 # 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 -1.404099 -1.523570 -0.218656 2 6 0 -0.080367 0.032248 1.741975 3 6 0 -0.588413 -2.104948 0.682275 4 1 0 -0.405013 -3.177831 0.685638 5 6 0 0.095884 -1.302974 1.689041 6 1 0 0.746816 -1.827101 2.387403 7 1 0 0.419654 0.644904 2.493139 8 1 0 -1.909260 -2.107829 -0.988921 9 6 0 -0.981251 0.742351 0.816488 10 6 0 -1.649438 -0.070061 -0.234822 11 8 0 1.243844 -0.738099 -1.545437 12 16 0 1.769925 0.198794 -0.634539 13 6 0 -1.174201 2.065590 0.946440 14 6 0 -2.436913 0.470681 -1.179378 15 1 0 -1.824713 2.642502 0.304744 16 1 0 -2.648265 1.527629 -1.251966 17 1 0 -0.686274 2.666860 1.699950 18 1 0 -2.920369 -0.109549 -1.951806 19 8 0 1.965740 1.592789 -0.582578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831416 0.000000 3 C 1.347227 2.438992 0.000000 4 H 2.133659 3.394975 1.088451 0.000000 5 C 2.436785 1.347845 1.457739 2.184675 0.000000 6 H 3.392656 2.134945 2.183460 2.459103 1.089097 7 H 3.922014 1.090695 3.443416 4.308183 2.132048 8 H 1.090804 3.922063 2.130151 2.492351 3.440912 9 C 2.526801 1.473895 2.877403 3.964467 2.470814 10 C 1.474158 2.525902 2.471357 3.471898 2.875321 11 O 3.064133 3.626851 3.191887 3.694417 3.478325 12 S 3.635097 3.016478 3.550069 4.227863 3.233689 13 C 3.780526 2.442095 4.219754 5.305953 3.675840 14 C 2.442689 3.778867 3.676489 4.573679 4.217670 15 H 4.219836 3.452796 4.920289 6.003075 4.601277 16 H 3.453330 4.218287 4.602161 5.561280 4.918555 17 H 4.664336 2.703714 4.880102 5.938716 4.046168 18 H 2.702284 4.661517 4.044504 4.764187 4.876250 19 O 4.604341 3.467765 4.668706 5.476099 4.128203 6 7 8 9 10 6 H 0.000000 7 H 2.495801 0.000000 8 H 4.305010 5.012597 0.000000 9 C 3.472186 2.187051 3.499176 0.000000 10 C 3.962990 3.497726 2.188304 1.487192 0.000000 11 O 4.110985 4.347653 3.482518 3.566717 3.245777 12 S 3.779304 3.435785 4.356892 3.157516 3.453130 13 C 4.573809 2.636475 4.658687 1.343532 2.486410 14 C 5.304513 4.655933 2.638827 2.485203 1.343393 15 H 5.561257 3.717076 4.924060 2.141000 2.771254 16 H 6.002149 4.921091 3.719123 2.770215 2.141225 17 H 4.766763 2.437320 5.614569 2.138049 3.487372 18 H 5.935231 5.610926 2.437747 3.485594 2.136553 19 O 4.690652 3.570560 5.373576 3.371259 3.994436 11 12 13 14 15 11 O 0.000000 12 S 1.408640 0.000000 13 C 4.462854 3.827833 0.000000 14 C 3.891416 4.250677 2.942326 0.000000 15 H 4.926223 4.446952 1.080633 2.700780 0.000000 16 H 4.513109 4.654828 2.700973 1.080313 2.084352 17 H 5.084451 4.192148 1.080451 4.022247 1.800899 18 H 4.230943 4.881509 4.022458 1.080298 3.723744 19 O 2.623218 1.408640 3.524297 4.582429 4.031969 16 17 18 19 16 H 0.000000 17 H 3.723045 0.000000 18 H 1.801158 5.102446 0.000000 19 O 4.662764 3.660156 5.352271 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): 1.2184357 0.8887459 0.7948867 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 336.9312753476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106858975473E-01 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=2.10D-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 -0.000595739 -0.000129127 0.000427182 2 6 -0.000428232 -0.000103724 0.000306132 3 6 -0.000596339 -0.000131551 0.000443768 4 1 -0.000061550 -0.000010070 0.000046515 5 6 -0.000491968 -0.000119869 0.000352810 6 1 -0.000041802 -0.000010058 0.000030206 7 1 -0.000032587 -0.000008321 0.000023098 8 1 -0.000061579 -0.000010348 0.000049646 9 6 -0.000341883 -0.000091038 0.000233275 10 6 -0.000367578 -0.000099324 0.000244058 11 8 0.001428859 0.000304651 -0.001060748 12 16 0.001563032 0.000404350 -0.001329047 13 6 -0.000221311 -0.000071765 0.000130223 14 6 -0.000147442 -0.000076531 0.000101015 15 1 -0.000011765 -0.000005277 0.000006059 16 1 0.000005498 -0.000009456 -0.000003615 17 1 -0.000016521 -0.000005403 0.000008999 18 1 -0.000013826 -0.000006404 0.000009442 19 8 0.000432733 0.000179265 -0.000019020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563032 RMS 0.000422106 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 = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003231055 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.23728 # 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 -1.414486 -1.525913 -0.211058 2 6 0 -0.088169 0.030315 1.747568 3 6 0 -0.599148 -2.107237 0.690137 4 1 0 -0.418133 -3.180540 0.695547 5 6 0 0.086915 -1.305008 1.695564 6 1 0 0.737532 -1.829244 2.394098 7 1 0 0.412625 0.643119 2.498064 8 1 0 -1.922276 -2.110631 -0.979230 9 6 0 -0.987371 0.740656 0.820695 10 6 0 -1.655836 -0.071842 -0.230338 11 8 0 1.262772 -0.734240 -1.559871 12 16 0 1.780631 0.201436 -0.643465 13 6 0 -1.178292 2.064351 0.948874 14 6 0 -2.439760 0.469320 -1.177607 15 1 0 -1.827439 2.641527 0.306047 16 1 0 -2.647780 1.526744 -1.252773 17 1 0 -0.690013 2.665741 1.702055 18 1 0 -2.923428 -0.111002 -1.949823 19 8 0 1.971683 1.595535 -0.582922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831463 0.000000 3 C 1.347169 2.438932 0.000000 4 H 2.133645 3.394880 1.088473 0.000000 5 C 2.436845 1.347756 1.457785 2.184657 0.000000 6 H 3.392644 2.134888 2.183455 2.458991 1.089071 7 H 3.922038 1.090673 3.443362 4.308085 2.131969 8 H 1.090795 3.922120 2.130132 2.492394 3.440988 9 C 2.526713 1.473852 2.877196 3.964274 2.470673 10 C 1.474091 2.525892 2.471173 3.471768 2.875235 11 O 3.100605 3.653593 3.227136 3.727833 3.508030 12 S 3.657798 3.039529 3.573768 4.250327 3.257162 13 C 3.780375 2.442045 4.219538 5.305742 3.675715 14 C 2.442613 3.778804 3.676271 4.573528 4.217516 15 H 4.219655 3.452748 4.920059 6.002859 4.601157 16 H 3.453244 4.218169 4.601913 5.561096 4.918340 17 H 4.664207 2.703656 4.879913 5.938516 4.046048 18 H 2.702255 4.661477 4.044332 4.764089 4.876132 19 O 4.620375 3.481966 4.684056 5.491503 4.142101 6 7 8 9 10 6 H 0.000000 7 H 2.495787 0.000000 8 H 4.305008 5.012632 0.000000 9 C 3.472070 2.187023 3.499088 0.000000 10 C 3.962870 3.497696 2.188262 1.487169 0.000000 11 O 4.136276 4.368833 3.517971 3.592430 3.274858 12 S 3.799803 3.454812 4.378345 3.177477 3.471982 13 C 4.573745 2.636458 4.658495 1.343522 2.486345 14 C 5.304306 4.655842 2.638805 2.485211 1.343396 15 H 5.561190 3.717050 4.923814 2.141002 2.771197 16 H 6.001888 4.920940 3.719096 2.770228 2.141215 17 H 4.766729 2.437302 5.614400 2.138029 3.487308 18 H 5.935035 5.610851 2.437801 3.485600 2.136575 19 O 4.702647 3.581931 5.390329 3.384814 4.007912 11 12 13 14 15 11 O 0.000000 12 S 1.408356 0.000000 13 C 4.481597 3.842034 0.000000 14 C 3.911959 4.262484 2.942337 0.000000 15 H 4.942353 4.458003 1.080625 2.700861 0.000000 16 H 4.527557 4.662458 2.701049 1.080309 2.084615 17 H 5.100333 4.204563 1.080447 4.022230 1.800878 18 H 4.250266 4.892071 4.022450 1.080289 3.723783 19 O 2.623898 1.408432 3.533912 4.591606 4.039517 16 17 18 19 16 H 0.000000 17 H 3.723059 0.000000 18 H 1.801130 5.102416 0.000000 19 O 4.668284 3.667572 5.361232 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): 1.2167471 0.8799838 0.7885841 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 336.4579249975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000543 -0.000157 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109053666079E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-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 -0.000523037 -0.000113138 0.000376142 2 6 -0.000403896 -0.000095042 0.000290383 3 6 -0.000546050 -0.000118855 0.000408061 4 1 -0.000056212 -0.000008849 0.000042481 5 6 -0.000468960 -0.000110339 0.000340003 6 1 -0.000040970 -0.000009386 0.000030079 7 1 -0.000031230 -0.000007662 0.000022347 8 1 -0.000052669 -0.000009165 0.000041762 9 6 -0.000317195 -0.000082640 0.000217284 10 6 -0.000330957 -0.000089066 0.000221025 11 8 0.001290224 0.000285705 -0.000966329 12 16 0.001476992 0.000365235 -0.001239153 13 6 -0.000214888 -0.000066271 0.000128363 14 6 -0.000146049 -0.000071768 0.000100590 15 1 -0.000011514 -0.000004943 0.000006114 16 1 0.000002403 -0.000008519 -0.000001537 17 1 -0.000016952 -0.000005059 0.000009684 18 1 -0.000013205 -0.000006041 0.000009097 19 8 0.000404164 0.000155803 -0.000036396 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476992 RMS 0.000390001 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 = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003124913 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.54239 # 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 -1.424388 -1.528142 -0.203801 2 6 0 -0.096209 0.028391 1.753376 3 6 0 -0.609790 -2.109476 0.697981 4 1 0 -0.431070 -3.183171 0.705365 5 6 0 0.077630 -1.307052 1.702384 6 1 0 0.727674 -1.831424 2.401310 7 1 0 0.405217 0.641323 2.503314 8 1 0 -1.934282 -2.113227 -0.970285 9 6 0 -0.993564 0.738987 0.824974 10 6 0 -1.662112 -0.073576 -0.225927 11 8 0 1.281337 -0.730301 -1.574165 12 16 0 1.791613 0.204004 -0.652525 13 6 0 -1.182585 2.063108 0.951463 14 6 0 -2.442786 0.467936 -1.175682 15 1 0 -1.830285 2.640549 0.307429 16 1 0 -2.647845 1.525768 -1.253149 17 1 0 -0.694149 2.664588 1.704462 18 1 0 -2.926566 -0.112468 -1.947753 19 8 0 1.977723 1.598182 -0.583541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831502 0.000000 3 C 1.347119 2.438873 0.000000 4 H 2.133632 3.394789 1.088493 0.000000 5 C 2.436900 1.347676 1.457825 2.184638 0.000000 6 H 3.392633 2.134833 2.183450 2.458890 1.089046 7 H 3.922054 1.090651 3.443307 4.307987 2.131894 8 H 1.090786 3.922165 2.130118 2.492434 3.441056 9 C 2.526631 1.473813 2.877004 3.964093 2.470543 10 C 1.474030 2.525885 2.471007 3.471650 2.875161 11 O 3.136144 3.680459 3.262075 3.761007 3.537983 12 S 3.680265 3.063180 3.597610 4.272839 3.281254 13 C 3.780236 2.441997 4.219337 5.305543 3.675596 14 C 2.442543 3.778758 3.676077 4.573393 4.217386 15 H 4.219490 3.452702 4.919845 6.002656 4.601043 16 H 3.453164 4.218078 4.601692 5.560933 4.918156 17 H 4.664087 2.703601 4.879734 5.938324 4.045933 18 H 2.702229 4.661451 4.044181 4.764006 4.876036 19 O 4.635997 3.496658 4.699388 5.506805 4.156464 6 7 8 9 10 6 H 0.000000 7 H 2.495769 0.000000 8 H 4.305006 5.012653 0.000000 9 C 3.471961 2.186996 3.499004 0.000000 10 C 3.962762 3.497668 2.188224 1.487147 0.000000 11 O 4.162141 4.390304 3.552092 3.617990 3.303472 12 S 3.821105 3.474573 4.399185 3.197878 3.491026 13 C 4.573678 2.636442 4.658319 1.343512 2.486285 14 C 5.304125 4.655770 2.638782 2.485223 1.343399 15 H 5.561118 3.717026 4.923592 2.141003 2.771142 16 H 6.001661 4.920817 3.719068 2.770246 2.141204 17 H 4.766687 2.437287 5.614242 2.138010 3.487247 18 H 5.934866 5.610791 2.437849 3.485611 2.136596 19 O 4.715310 3.594026 5.406284 3.398629 4.021326 11 12 13 14 15 11 O 0.000000 12 S 1.408094 0.000000 13 C 4.500315 3.856799 0.000000 14 C 3.932385 4.274751 2.942350 0.000000 15 H 4.958348 4.469498 1.080617 2.700930 0.000000 16 H 4.542176 4.670824 2.701118 1.080304 2.084837 17 H 5.116367 4.217686 1.080442 4.022218 1.800856 18 H 4.269395 4.902957 4.022444 1.080281 3.723813 19 O 2.624523 1.408235 3.544000 4.600977 4.047380 16 17 18 19 16 H 0.000000 17 H 3.723077 0.000000 18 H 1.801104 5.102392 0.000000 19 O 4.674344 3.675743 5.370237 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): 1.2150831 0.8712536 0.7822775 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 335.9869510404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000553 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111073324269E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-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 -0.000457874 -0.000099260 0.000331047 2 6 -0.000385042 -0.000087356 0.000279081 3 6 -0.000497124 -0.000106702 0.000373318 4 1 -0.000050821 -0.000007797 0.000038435 5 6 -0.000446204 -0.000101318 0.000327448 6 1 -0.000039986 -0.000008691 0.000029758 7 1 -0.000030597 -0.000007087 0.000022227 8 1 -0.000044775 -0.000008152 0.000034968 9 6 -0.000296078 -0.000075050 0.000204304 10 6 -0.000298646 -0.000079839 0.000201201 11 8 0.001163744 0.000266983 -0.000881999 12 16 0.001394687 0.000329938 -0.001157251 13 6 -0.000206608 -0.000060758 0.000124926 14 6 -0.000142483 -0.000066890 0.000099200 15 1 -0.000010788 -0.000004599 0.000005870 16 1 -0.000000077 -0.000007605 0.000000171 17 1 -0.000017098 -0.000004687 0.000010093 18 1 -0.000012341 -0.000005650 0.000008617 19 8 0.000378110 0.000134521 -0.000051414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394687 RMS 0.000360745 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003048877 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.84750 # 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 -1.433785 -1.530257 -0.196887 2 6 0 -0.104559 0.026471 1.759472 3 6 0 -0.620266 -2.111650 0.705764 4 1 0 -0.443690 -3.185704 0.715001 5 6 0 0.068043 -1.309097 1.709503 6 1 0 0.717261 -1.833626 2.409040 7 1 0 0.397272 0.639500 2.509026 8 1 0 -1.945263 -2.115626 -0.962085 9 6 0 -0.999858 0.737345 0.829354 10 6 0 -1.668271 -0.075262 -0.221571 11 8 0 1.299509 -0.726296 -1.588327 12 16 0 1.802853 0.206494 -0.661724 13 6 0 -1.187043 2.061875 0.954182 14 6 0 -2.445959 0.466541 -1.173613 15 1 0 -1.833156 2.639592 0.308817 16 1 0 -2.648429 1.524716 -1.253108 17 1 0 -0.698649 2.663418 1.707148 18 1 0 -2.929719 -0.113935 -1.945631 19 8 0 1.983862 1.600720 -0.584441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831534 0.000000 3 C 1.347075 2.438815 0.000000 4 H 2.133620 3.394702 1.088511 0.000000 5 C 2.436949 1.347602 1.457859 2.184619 0.000000 6 H 3.392623 2.134781 2.183443 2.458799 1.089022 7 H 3.922063 1.090628 3.443249 4.307892 2.131821 8 H 1.090777 3.922199 2.130107 2.492471 3.441115 9 C 2.526555 1.473777 2.876828 3.963926 2.470424 10 C 1.473976 2.525882 2.470859 3.471544 2.875097 11 O 3.170703 3.707537 3.296604 3.793778 3.568171 12 S 3.702459 3.087527 3.621509 4.295269 3.305949 13 C 3.780113 2.441952 4.219154 5.305362 3.675486 14 C 2.442476 3.778730 3.675906 4.573274 4.217280 15 H 4.219346 3.452658 4.919652 6.002473 4.600937 16 H 3.453089 4.218015 4.601498 5.560790 4.918005 17 H 4.663978 2.703548 4.879569 5.938147 4.045825 18 H 2.702202 4.661441 4.044050 4.763935 4.875961 19 O 4.651185 3.511935 4.714637 5.521903 4.171279 6 7 8 9 10 6 H 0.000000 7 H 2.495745 0.000000 8 H 4.305003 5.012664 0.000000 9 C 3.471858 2.186971 3.498927 0.000000 10 C 3.962667 3.497644 2.188189 1.487128 0.000000 11 O 4.188572 4.412226 3.584824 3.643421 3.331605 12 S 3.843201 3.495256 4.419370 3.218743 3.510246 13 C 4.573611 2.636426 4.658164 1.343503 2.486228 14 C 5.303973 4.655718 2.638754 2.485240 1.343403 15 H 5.561048 3.717001 4.923399 2.141002 2.771088 16 H 6.001472 4.920727 3.719035 2.770269 2.141193 17 H 4.766641 2.437272 5.614100 2.137992 3.487190 18 H 5.934726 5.610749 2.437885 3.485625 2.136616 19 O 4.728630 3.607042 5.421426 3.412743 4.034683 11 12 13 14 15 11 O 0.000000 12 S 1.407851 0.000000 13 C 4.518981 3.872088 0.000000 14 C 3.952642 4.287430 2.942358 0.000000 15 H 4.974128 4.481348 1.080609 2.700977 0.000000 16 H 4.556933 4.679888 2.701170 1.080300 2.085001 17 H 5.132539 4.231495 1.080436 4.022207 1.800834 18 H 4.288242 4.914095 4.022435 1.080272 3.723828 19 O 2.625096 1.408049 3.554527 4.610509 4.055464 16 17 18 19 16 H 0.000000 17 H 3.723091 0.000000 18 H 1.801079 5.102368 0.000000 19 O 4.680920 3.684640 5.379234 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): 1.2134336 0.8625661 0.7759776 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 335.5185173794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112934628075E-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=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-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 -0.000399258 -0.000087140 0.000291076 2 6 -0.000370237 -0.000080410 0.000270960 3 6 -0.000450391 -0.000095225 0.000340258 4 1 -0.000045549 -0.000006913 0.000034517 5 6 -0.000424287 -0.000092925 0.000315458 6 1 -0.000038962 -0.000008002 0.000029317 7 1 -0.000030459 -0.000006575 0.000022505 8 1 -0.000037730 -0.000007266 0.000029099 9 6 -0.000277688 -0.000068147 0.000193619 10 6 -0.000269868 -0.000071513 0.000184006 11 8 0.001049377 0.000248816 -0.000807209 12 16 0.001315583 0.000297994 -0.001082581 13 6 -0.000197145 -0.000055352 0.000120492 14 6 -0.000137505 -0.000062056 0.000097227 15 1 -0.000009732 -0.000004274 0.000005450 16 1 -0.000002085 -0.000006728 0.000001590 17 1 -0.000017048 -0.000004305 0.000010295 18 1 -0.000011333 -0.000005247 0.000008071 19 8 0.000354318 0.000115268 -0.000064149 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315583 RMS 0.000334134 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.003007224 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.15261 # 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 -1.442649 -1.532257 -0.190323 2 6 0 -0.113281 0.024552 1.765915 3 6 0 -0.630512 -2.113750 0.713450 4 1 0 -0.455879 -3.188121 0.724381 5 6 0 0.058165 -1.311133 1.716927 6 1 0 0.706302 -1.835841 2.417296 7 1 0 0.388660 0.637636 2.515317 8 1 0 -1.955191 -2.117832 -0.954641 9 6 0 -1.006268 0.735729 0.833861 10 6 0 -1.674309 -0.076899 -0.217260 11 8 0 1.317268 -0.722239 -1.602374 12 16 0 1.814320 0.208899 -0.671065 13 6 0 -1.191634 2.060663 0.957014 14 6 0 -2.449252 0.465141 -1.171408 15 1 0 -1.835969 2.638677 0.310150 16 1 0 -2.649512 1.523600 -1.252654 17 1 0 -0.703483 2.662246 1.710096 18 1 0 -2.932836 -0.115389 -1.943483 19 8 0 1.990099 1.603140 -0.585624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831562 0.000000 3 C 1.347036 2.438759 0.000000 4 H 2.133608 3.394619 1.088527 0.000000 5 C 2.436994 1.347534 1.457887 2.184600 0.000000 6 H 3.392614 2.134731 2.183436 2.458717 1.088998 7 H 3.922068 1.090605 3.443190 4.307798 2.131749 8 H 1.090769 3.922227 2.130098 2.492503 3.441168 9 C 2.526488 1.473745 2.876668 3.963775 2.470317 10 C 1.473927 2.525883 2.470728 3.471450 2.875044 11 O 3.204241 3.734908 3.330643 3.826018 3.598596 12 S 3.724324 3.112636 3.645378 4.317502 3.331229 13 C 3.780009 2.441907 4.218993 5.305204 3.675387 14 C 2.442412 3.778723 3.675757 4.573169 4.217199 15 H 4.219226 3.452616 4.919486 6.002318 4.600844 16 H 3.453017 4.217982 4.601330 5.560666 4.917889 17 H 4.663885 2.703495 4.879423 5.937991 4.045726 18 H 2.702173 4.661449 4.043938 4.763874 4.875909 19 O 4.665913 3.527872 4.729742 5.536706 4.186538 6 7 8 9 10 6 H 0.000000 7 H 2.495716 0.000000 8 H 4.304999 5.012668 0.000000 9 C 3.471762 2.186947 3.498857 0.000000 10 C 3.962584 3.497624 2.188157 1.487111 0.000000 11 O 4.215582 4.434743 3.616106 3.668750 3.359247 12 S 3.866089 3.517009 4.438841 3.240072 3.529611 13 C 4.573546 2.636406 4.658032 1.343494 2.486175 14 C 5.303851 4.655688 2.638718 2.485261 1.343407 15 H 5.560982 3.716974 4.923240 2.141002 2.771038 16 H 6.001322 4.920672 3.718994 2.770295 2.141181 17 H 4.766594 2.437253 5.613977 2.137975 3.487136 18 H 5.934616 5.610728 2.437904 3.485642 2.136636 19 O 4.742600 3.621137 5.435727 3.427178 4.047976 11 12 13 14 15 11 O 0.000000 12 S 1.407627 0.000000 13 C 4.537576 3.887857 0.000000 14 C 3.972692 4.300471 2.942358 0.000000 15 H 4.989630 4.493464 1.080602 2.700998 0.000000 16 H 4.571809 4.689614 2.701199 1.080296 2.085092 17 H 5.148848 4.245960 1.080428 4.022193 1.800812 18 H 4.306739 4.925414 4.022420 1.080263 3.723823 19 O 2.625618 1.407873 3.565457 4.620176 4.063686 16 17 18 19 16 H 0.000000 17 H 3.723094 0.000000 18 H 1.801056 5.102343 0.000000 19 O 4.687989 3.694241 5.388173 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): 1.2117898 0.8539332 0.7696961 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 335.0528589259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114653123538E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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 -0.000346385 -0.000076511 0.000255561 2 6 -0.000358294 -0.000074033 0.000264958 3 6 -0.000406407 -0.000084499 0.000309363 4 1 -0.000040506 -0.000006163 0.000030819 5 6 -0.000403588 -0.000085220 0.000304191 6 1 -0.000037970 -0.000007332 0.000028795 7 1 -0.000030652 -0.000006123 0.000022984 8 1 -0.000031396 -0.000006461 0.000024028 9 6 -0.000261358 -0.000061836 0.000184650 10 6 -0.000243992 -0.000063977 0.000168961 11 8 0.000946830 0.000231487 -0.000741235 12 16 0.001239152 0.000268987 -0.001014356 13 6 -0.000187018 -0.000050155 0.000115484 14 6 -0.000131700 -0.000057366 0.000094933 15 1 -0.000008451 -0.000003996 0.000004954 16 1 -0.000003733 -0.000005907 0.000002784 17 1 -0.000016868 -0.000003930 0.000010346 18 1 -0.000010253 -0.000004841 0.000007508 19 8 0.000332588 0.000097876 -0.000074731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239152 RMS 0.000309942 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 = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003011856 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.45771 # 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 -1.450950 -1.534141 -0.184118 2 6 0 -0.122419 0.022633 1.772752 3 6 0 -0.640473 -2.115764 0.721010 4 1 0 -0.467545 -3.190409 0.733447 5 6 0 0.048002 -1.313152 1.724665 6 1 0 0.694798 -1.838059 2.426089 7 1 0 0.379278 0.635726 2.522276 8 1 0 -1.964027 -2.119848 -0.947965 9 6 0 -1.012802 0.734142 0.838511 10 6 0 -1.680217 -0.078485 -0.212987 11 8 0 1.334605 -0.718144 -1.616324 12 16 0 1.825976 0.211213 -0.680544 13 6 0 -1.196327 2.059483 0.959942 14 6 0 -2.452643 0.463746 -1.169071 15 1 0 -1.838652 2.637821 0.311381 16 1 0 -2.651079 1.522430 -1.251787 17 1 0 -0.708627 2.661084 1.713290 18 1 0 -2.935872 -0.116822 -1.941327 19 8 0 1.996435 1.605433 -0.587085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831586 0.000000 3 C 1.347002 2.438705 0.000000 4 H 2.133597 3.394541 1.088541 0.000000 5 C 2.437036 1.347471 1.457911 2.184581 0.000000 6 H 3.392607 2.134682 2.183429 2.458644 1.088976 7 H 3.922069 1.090582 3.443131 4.307706 2.131679 8 H 1.090762 3.922250 2.130091 2.492530 3.441216 9 C 2.526430 1.473715 2.876525 3.963640 2.470220 10 C 1.473883 2.525890 2.470612 3.471366 2.875002 11 O 3.236724 3.762646 3.364135 3.857624 3.629268 12 S 3.745790 3.138545 3.669135 4.339429 3.357070 13 C 3.779926 2.441864 4.218857 5.305072 3.675300 14 C 2.442350 3.778736 3.675628 4.573078 4.217143 15 H 4.219135 3.452574 4.919349 6.002194 4.600763 16 H 3.452949 4.217979 4.601187 5.560560 4.917808 17 H 4.663809 2.703442 4.879297 5.937860 4.045636 18 H 2.702142 4.661475 4.043843 4.763821 4.875880 19 O 4.680146 3.544521 4.744650 5.551135 4.202228 6 7 8 9 10 6 H 0.000000 7 H 2.495680 0.000000 8 H 4.304997 5.012668 0.000000 9 C 3.471674 2.186925 3.498797 0.000000 10 C 3.962514 3.497611 2.188128 1.487095 0.000000 11 O 4.243190 4.457985 3.645881 3.694005 3.386395 12 S 3.889762 3.539944 4.457520 3.261847 3.549074 13 C 4.573486 2.636381 4.657927 1.343487 2.486126 14 C 5.303760 4.655684 2.638673 2.485284 1.343411 15 H 5.560922 3.716941 4.923118 2.141001 2.770989 16 H 6.001213 4.920656 3.718944 2.770324 2.141170 17 H 4.766547 2.437226 5.613877 2.137959 3.487086 18 H 5.934538 5.610731 2.437902 3.485661 2.136656 19 O 4.757217 3.636435 5.449148 3.441944 4.061194 11 12 13 14 15 11 O 0.000000 12 S 1.407421 0.000000 13 C 4.556093 3.904051 0.000000 14 C 3.992512 4.313817 2.942346 0.000000 15 H 5.004809 4.505756 1.080596 2.700986 0.000000 16 H 4.586800 4.699961 2.701199 1.080292 2.085097 17 H 5.165299 4.261047 1.080420 4.022174 1.800790 18 H 4.324834 4.936839 4.022398 1.080254 3.723794 19 O 2.626093 1.407707 3.576756 4.629952 4.071972 16 17 18 19 16 H 0.000000 17 H 3.723081 0.000000 18 H 1.801033 5.102313 0.000000 19 O 4.695540 3.704522 5.397016 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): 1.2101442 0.8453680 0.7634450 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 334.5902773161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116243095665E-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=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000298604 -0.000067145 0.000223967 2 6 -0.000348260 -0.000068118 0.000260230 3 6 -0.000365480 -0.000074526 0.000280890 4 1 -0.000035770 -0.000005515 0.000027401 5 6 -0.000384283 -0.000078219 0.000293661 6 1 -0.000037060 -0.000006694 0.000028207 7 1 -0.000031048 -0.000005739 0.000023497 8 1 -0.000025662 -0.000005702 0.000019666 9 6 -0.000246537 -0.000056044 0.000176909 10 6 -0.000220545 -0.000057160 0.000155690 11 8 0.000855550 0.000215184 -0.000683229 12 16 0.001164933 0.000242536 -0.000951773 13 6 -0.000176608 -0.000045249 0.000110204 14 6 -0.000125485 -0.000052885 0.000092490 15 1 -0.000007032 -0.000003786 0.000004468 16 1 -0.000005090 -0.000005156 0.000003789 17 1 -0.000016601 -0.000003572 0.000010277 18 1 -0.000009163 -0.000004437 0.000006973 19 8 0.000312745 0.000082228 -0.000083316 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164933 RMS 0.000287924 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 = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003068218 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.76281 # 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 -1.458655 -1.535905 -0.178282 2 6 0 -0.132002 0.020716 1.780015 3 6 0 -0.650106 -2.117685 0.728424 4 1 0 -0.478613 -3.192557 0.742158 5 6 0 0.037560 -1.315149 1.732723 6 1 0 0.682746 -1.840272 2.435433 7 1 0 0.369052 0.633766 2.529971 8 1 0 -1.971730 -2.121676 -0.942072 9 6 0 -1.019462 0.732587 0.843314 10 6 0 -1.685981 -0.080017 -0.208749 11 8 0 1.351524 -0.714024 -1.630203 12 16 0 1.837773 0.213431 -0.690153 13 6 0 -1.201094 2.058346 0.962952 14 6 0 -2.456113 0.462361 -1.166605 15 1 0 -1.841145 2.637037 0.312471 16 1 0 -2.653120 1.521215 -1.250507 17 1 0 -0.714057 2.659943 1.716718 18 1 0 -2.938794 -0.118226 -1.939176 19 8 0 2.002866 1.607589 -0.588821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831608 0.000000 3 C 1.346972 2.438654 0.000000 4 H 2.133585 3.394467 1.088553 0.000000 5 C 2.437074 1.347413 1.457932 2.184563 0.000000 6 H 3.392601 2.134634 2.183423 2.458579 1.088954 7 H 3.922068 1.090560 3.443071 4.307616 2.131610 8 H 1.090756 3.922270 2.130085 2.492552 3.441259 9 C 2.526382 1.473687 2.876399 3.963521 2.470134 10 C 1.473844 2.525902 2.470510 3.471292 2.874971 11 O 3.268130 3.790815 3.397044 3.888524 3.660208 12 S 3.766780 3.165262 3.692696 4.360953 3.383438 13 C 3.779867 2.441820 4.218747 5.304970 3.675225 14 C 2.442289 3.778771 3.675518 4.572998 4.217114 15 H 4.219073 3.452534 4.919245 6.002107 4.600698 16 H 3.452883 4.218009 4.601068 5.560471 4.917762 17 H 4.663753 2.703389 4.879195 5.937757 4.045558 18 H 2.702106 4.661520 4.043763 4.763775 4.875875 19 O 4.693850 3.561912 4.759313 5.565128 4.218340 6 7 8 9 10 6 H 0.000000 7 H 2.495637 0.000000 8 H 4.304994 5.012664 0.000000 9 C 3.471593 2.186904 3.498748 0.000000 10 C 3.962457 3.497604 2.188102 1.487081 0.000000 11 O 4.271428 4.482056 3.674102 3.719213 3.413053 12 S 3.914215 3.564130 4.475321 3.284028 3.568572 13 C 4.573432 2.636349 4.657852 1.343481 2.486080 14 C 5.303700 4.655707 2.638616 2.485310 1.343416 15 H 5.560871 3.716904 4.923036 2.141001 2.770943 16 H 6.001146 4.920681 3.718882 2.770354 2.141159 17 H 4.766502 2.437191 5.613803 2.137945 3.487039 18 H 5.934493 5.610759 2.437877 3.485681 2.136675 19 O 4.772481 3.653018 5.461650 3.457038 4.074317 11 12 13 14 15 11 O 0.000000 12 S 1.407232 0.000000 13 C 4.574532 3.920610 0.000000 14 C 4.012095 4.327404 2.942321 0.000000 15 H 5.019634 4.518137 1.080590 2.700938 0.000000 16 H 4.601917 4.710883 2.701164 1.080288 2.085008 17 H 5.181906 4.276715 1.080410 4.022148 1.800767 18 H 4.342496 4.948298 4.022365 1.080245 3.723737 19 O 2.626520 1.407552 3.588390 4.639814 4.080259 16 17 18 19 16 H 0.000000 17 H 3.723048 0.000000 18 H 1.801012 5.102278 0.000000 19 O 4.703562 3.715458 5.405729 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): 1.2084915 0.8368838 0.7572363 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 334.1311274236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117717442594E-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=2.18D-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=2.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255408 -0.000058883 0.000195869 2 6 -0.000339397 -0.000062609 0.000256108 3 6 -0.000327732 -0.000065280 0.000254933 4 1 -0.000031380 -0.000004930 0.000024296 5 6 -0.000366365 -0.000071896 0.000283735 6 1 -0.000036253 -0.000006087 0.000027546 7 1 -0.000031556 -0.000005435 0.000023916 8 1 -0.000020443 -0.000004950 0.000015954 9 6 -0.000232833 -0.000050726 0.000170044 10 6 -0.000199171 -0.000051014 0.000143881 11 8 0.000774816 0.000200051 -0.000632263 12 16 0.001092478 0.000218292 -0.000894023 13 6 -0.000166153 -0.000040673 0.000104838 14 6 -0.000119126 -0.000048642 0.000089975 15 1 -0.000005531 -0.000003660 0.000004040 16 1 -0.000006216 -0.000004494 0.000004644 17 1 -0.000016282 -0.000003238 0.000010113 18 1 -0.000008096 -0.000004034 0.000006484 19 8 0.000294649 0.000068206 -0.000090090 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092478 RMS 0.000267827 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 = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003183546 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.06792 # 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 -1.465737 -1.537548 -0.172821 2 6 0 -0.142049 0.018802 1.787724 3 6 0 -0.659375 -2.119507 0.735677 4 1 0 -0.489029 -3.194558 0.750486 5 6 0 0.026846 -1.317117 1.741105 6 1 0 0.670143 -1.842475 2.445338 7 1 0 0.357934 0.631755 2.538442 8 1 0 -1.978264 -2.123317 -0.936973 9 6 0 -1.026241 0.731067 0.848276 10 6 0 -1.691587 -0.081492 -0.204546 11 8 0 1.368040 -0.709888 -1.644037 12 16 0 1.849655 0.215547 -0.699879 13 6 0 -1.205909 2.057257 0.966033 14 6 0 -2.459644 0.460992 -1.164014 15 1 0 -1.843400 2.636334 0.313393 16 1 0 -2.655628 1.519961 -1.248812 17 1 0 -0.719749 2.658830 1.720370 18 1 0 -2.941577 -0.119596 -1.937039 19 8 0 2.009393 1.609599 -0.590820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831626 0.000000 3 C 1.346946 2.438605 0.000000 4 H 2.133574 3.394399 1.088564 0.000000 5 C 2.437110 1.347360 1.457949 2.184546 0.000000 6 H 3.392598 2.134588 2.183416 2.458523 1.088934 7 H 3.922065 1.090538 3.443011 4.307529 2.131541 8 H 1.090752 3.922287 2.130080 2.492568 3.441298 9 C 2.526343 1.473661 2.876290 3.963419 2.470059 10 C 1.473809 2.525919 2.470422 3.471226 2.874950 11 O 3.298452 3.819469 3.429355 3.918678 3.691439 12 S 3.787209 3.192767 3.715983 4.381988 3.410293 13 C 3.779831 2.441776 4.218664 5.304898 3.675163 14 C 2.442228 3.778827 3.675428 4.572929 4.217111 15 H 4.219043 3.452494 4.919173 6.002056 4.600647 16 H 3.452819 4.218069 4.600973 5.560399 4.917752 17 H 4.663717 2.703335 4.879116 5.937682 4.045490 18 H 2.702065 4.661585 4.043699 4.763735 4.875894 19 O 4.706993 3.580058 4.773694 5.578633 4.234860 6 7 8 9 10 6 H 0.000000 7 H 2.495588 0.000000 8 H 4.304993 5.012659 0.000000 9 C 3.471519 2.186884 3.498710 0.000000 10 C 3.962413 3.497605 2.188077 1.487069 0.000000 11 O 4.300327 4.507045 3.700739 3.744403 3.439234 12 S 3.939429 3.589594 4.492156 3.306557 3.588033 13 C 4.573382 2.636310 4.657807 1.343476 2.486038 14 C 5.303673 4.655758 2.638546 2.485337 1.343421 15 H 5.560829 3.716860 4.922995 2.141002 2.770900 16 H 6.001123 4.920747 3.718809 2.770385 2.141149 17 H 4.766459 2.437145 5.613756 2.137932 3.486995 18 H 5.934481 5.610814 2.437827 3.485703 2.136694 19 O 4.788389 3.670937 5.473198 3.472447 4.087328 11 12 13 14 15 11 O 0.000000 12 S 1.407060 0.000000 13 C 4.592905 3.937465 0.000000 14 C 4.031444 4.341166 2.942281 0.000000 15 H 5.034091 4.530517 1.080585 2.700852 0.000000 16 H 4.617177 4.722329 2.701094 1.080285 2.084823 17 H 5.198688 4.292910 1.080400 4.022113 1.800744 18 H 4.359712 4.959717 4.022321 1.080236 3.723653 19 O 2.626903 1.407406 3.600328 4.649747 4.088496 16 17 18 19 16 H 0.000000 17 H 3.722994 0.000000 18 H 1.800992 5.102236 0.000000 19 O 4.712049 3.727023 5.414289 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): 1.2068283 0.8284940 0.7510816 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 333.6757910252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119087586619E-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=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.93D-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 -0.000216395 -0.000051577 0.000170924 2 6 -0.000331127 -0.000057447 0.000252069 3 6 -0.000293130 -0.000056706 0.000231445 4 1 -0.000027351 -0.000004376 0.000021516 5 6 -0.000349729 -0.000066221 0.000274228 6 1 -0.000035550 -0.000005515 0.000026792 7 1 -0.000032113 -0.000005223 0.000024149 8 1 -0.000015677 -0.000004176 0.000012848 9 6 -0.000219928 -0.000045844 0.000163768 10 6 -0.000179595 -0.000045488 0.000133284 11 8 0.000703749 0.000186145 -0.000587428 12 16 0.001021433 0.000195948 -0.000840271 13 6 -0.000155811 -0.000036460 0.000099495 14 6 -0.000112805 -0.000044659 0.000087444 15 1 -0.000003993 -0.000003622 0.000003706 16 1 -0.000007137 -0.000003940 0.000005358 17 1 -0.000015928 -0.000002936 0.000009867 18 1 -0.000007074 -0.000003632 0.000006053 19 8 0.000278162 0.000055730 -0.000095249 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021433 RMS 0.000249394 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 = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003364819 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.37302 # 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 -1.472172 -1.539066 -0.167739 2 6 0 -0.152564 0.016895 1.795886 3 6 0 -0.668254 -2.121226 0.742760 4 1 0 -0.498756 -3.196409 0.758417 5 6 0 0.015865 -1.319052 1.749813 6 1 0 0.656988 -1.844664 2.455808 7 1 0 0.345898 0.629697 2.547708 8 1 0 -1.983602 -2.124770 -0.932671 9 6 0 -1.033127 0.729587 0.853395 10 6 0 -1.697021 -0.082908 -0.200378 11 8 0 1.384179 -0.705744 -1.657859 12 16 0 1.861560 0.217559 -0.709704 13 6 0 -1.210746 2.056223 0.969175 14 6 0 -2.463223 0.459642 -1.161299 15 1 0 -1.845375 2.635720 0.314130 16 1 0 -2.658592 1.518673 -1.246705 17 1 0 -0.725679 2.657753 1.724234 18 1 0 -2.944202 -0.120928 -1.934920 19 8 0 2.016016 1.611456 -0.593074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831643 0.000000 3 C 1.346923 2.438559 0.000000 4 H 2.133562 3.394336 1.088574 0.000000 5 C 2.437143 1.347310 1.457964 2.184530 0.000000 6 H 3.392596 2.134543 2.183411 2.458474 1.088914 7 H 3.922061 1.090517 3.442952 4.307446 2.131473 8 H 1.090748 3.922302 2.130075 2.492580 3.441333 9 C 2.526314 1.473638 2.876196 3.963334 2.469994 10 C 1.473778 2.525941 2.470346 3.471170 2.874940 11 O 3.327705 3.848654 3.461075 3.948068 3.722990 12 S 3.806998 3.221015 3.738920 4.402459 3.437584 13 C 3.779817 2.441733 4.218606 5.304855 3.675112 14 C 2.442167 3.778904 3.675355 4.572871 4.217132 15 H 4.219042 3.452456 4.919133 6.002041 4.600611 16 H 3.452757 4.218160 4.600900 5.560342 4.917776 17 H 4.663701 2.703281 4.879060 5.937635 4.045432 18 H 2.702021 4.661668 4.043649 4.763701 4.875936 19 O 4.719551 3.598957 4.787763 5.591616 4.251776 6 7 8 9 10 6 H 0.000000 7 H 2.495533 0.000000 8 H 4.304992 5.012653 0.000000 9 C 3.471452 2.186866 3.498684 0.000000 10 C 3.962382 3.497614 2.188055 1.487058 0.000000 11 O 4.329919 4.533015 3.725786 3.769607 3.464963 12 S 3.965378 3.616328 4.507937 3.329364 3.607380 13 C 4.573339 2.636264 4.657792 1.343472 2.486000 14 C 5.303678 4.655836 2.638464 2.485365 1.343426 15 H 5.560795 3.716810 4.922995 2.141004 2.770860 16 H 6.001142 4.920854 3.718724 2.770418 2.141140 17 H 4.766417 2.437089 5.613736 2.137922 3.486955 18 H 5.934502 5.610895 2.437753 3.485726 2.136712 19 O 4.804936 3.690212 5.483763 3.488158 4.100210 11 12 13 14 15 11 O 0.000000 12 S 1.406904 0.000000 13 C 4.611226 3.954540 0.000000 14 C 4.050580 4.355031 2.942225 0.000000 15 H 5.048182 4.542808 1.080580 2.700730 0.000000 16 H 4.632610 4.734242 2.700988 1.080283 2.084543 17 H 5.215665 4.309572 1.080390 4.022070 1.800721 18 H 4.376489 4.971024 4.022265 1.080227 3.723541 19 O 2.627242 1.407270 3.612539 4.659736 4.096642 16 17 18 19 16 H 0.000000 17 H 3.722919 0.000000 18 H 1.800974 5.102187 0.000000 19 O 4.720996 3.739191 5.422681 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): 1.2051540 0.8202113 0.7449917 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 333.2246494211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120363446119E-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=2.20D-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 -0.000181239 -0.000045115 0.000148842 2 6 -0.000323039 -0.000052608 0.000247745 3 6 -0.000261548 -0.000048752 0.000210294 4 1 -0.000023682 -0.000003826 0.000019054 5 6 -0.000334160 -0.000061146 0.000264903 6 1 -0.000034934 -0.000004970 0.000025925 7 1 -0.000032664 -0.000005108 0.000024127 8 1 -0.000011319 -0.000003360 0.000010316 9 6 -0.000207618 -0.000041364 0.000157878 10 6 -0.000161627 -0.000040546 0.000123692 11 8 0.000641411 0.000173476 -0.000547807 12 16 0.000951476 0.000175247 -0.000789767 13 6 -0.000145652 -0.000032619 0.000094221 14 6 -0.000106595 -0.000040942 0.000084890 15 1 -0.000002446 -0.000003677 0.000003486 16 1 -0.000007880 -0.000003509 0.000005953 17 1 -0.000015546 -0.000002666 0.000009542 18 1 -0.000006111 -0.000003228 0.000005683 19 8 0.000263173 0.000044713 -0.000098980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951476 RMS 0.000232382 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 = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003634241 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.67812 # 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 -1.477946 -1.540460 -0.163034 2 6 0 -0.163541 0.014998 1.804496 3 6 0 -0.676726 -2.122838 0.749670 4 1 0 -0.507771 -3.198107 0.765948 5 6 0 0.004628 -1.320951 1.758842 6 1 0 0.643284 -1.846836 2.466838 7 1 0 0.332937 0.627592 2.557770 8 1 0 -1.987730 -2.126038 -0.929157 9 6 0 -1.040108 0.728148 0.858667 10 6 0 -1.702269 -0.084262 -0.196248 11 8 0 1.399978 -0.701599 -1.671698 12 16 0 1.873423 0.219462 -0.719606 13 6 0 -1.215581 2.055247 0.972366 14 6 0 -2.466837 0.458314 -1.158464 15 1 0 -1.847039 2.635198 0.314671 16 1 0 -2.662002 1.517355 -1.244190 17 1 0 -0.731823 2.656716 1.728297 18 1 0 -2.946657 -0.122221 -1.932819 19 8 0 2.022741 1.613152 -0.595571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831658 0.000000 3 C 1.346903 2.438516 0.000000 4 H 2.133551 3.394278 1.088584 0.000000 5 C 2.437174 1.347265 1.457976 2.184516 0.000000 6 H 3.392596 2.134499 2.183407 2.458432 1.088896 7 H 3.922056 1.090497 3.442893 4.307365 2.131406 8 H 1.090745 3.922316 2.130071 2.492587 3.441365 9 C 2.526293 1.473616 2.876117 3.963263 2.469938 10 C 1.473750 2.525968 2.470282 3.471121 2.874939 11 O 3.355921 3.878406 3.492226 3.976704 3.754891 12 S 3.826066 3.249942 3.761436 4.422300 3.465252 13 C 3.779826 2.441689 4.218572 5.304840 3.675073 14 C 2.442106 3.778999 3.675298 4.572823 4.217178 15 H 4.219070 3.452418 4.919122 6.002061 4.600588 16 H 3.452697 4.218278 4.600848 5.560301 4.917834 17 H 4.663703 2.703225 4.879025 5.937615 4.045383 18 H 2.701972 4.661769 4.043613 4.763673 4.876002 19 O 4.731508 3.618598 4.801501 5.604055 4.269075 6 7 8 9 10 6 H 0.000000 7 H 2.495472 0.000000 8 H 4.304993 5.012648 0.000000 9 C 3.471392 2.186850 3.498668 0.000000 10 C 3.962362 3.497630 2.188034 1.487049 0.000000 11 O 4.360233 4.560015 3.749261 3.794857 3.490272 12 S 3.992024 3.644292 4.522586 3.352367 3.626531 13 C 4.573300 2.636211 4.657805 1.343470 2.485965 14 C 5.303713 4.655940 2.638371 2.485394 1.343432 15 H 5.560769 3.716755 4.923035 2.141007 2.770823 16 H 6.001201 4.920999 3.718629 2.770450 2.141131 17 H 4.766376 2.437023 5.613742 2.137913 3.486919 18 H 5.934556 5.611002 2.437655 3.485749 2.136731 19 O 4.822112 3.710839 5.493332 3.504152 4.112952 11 12 13 14 15 11 O 0.000000 12 S 1.406764 0.000000 13 C 4.629517 3.971753 0.000000 14 C 4.069529 4.368925 2.942154 0.000000 15 H 5.061916 4.554925 1.080576 2.700574 0.000000 16 H 4.648248 4.746556 2.700848 1.080280 2.084175 17 H 5.232860 4.326632 1.080379 4.022019 1.800697 18 H 4.392847 4.982149 4.022200 1.080219 3.723402 19 O 2.627539 1.407143 3.624997 4.669776 4.104669 16 17 18 19 16 H 0.000000 17 H 3.722823 0.000000 18 H 1.800957 5.102132 0.000000 19 O 4.730402 3.751934 5.430899 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): 1.2034699 0.8120471 0.7389758 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 332.7780556644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121553477652E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-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=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.82D-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 -0.000149659 -0.000039395 0.000129367 2 6 -0.000314794 -0.000048065 0.000242865 3 6 -0.000232796 -0.000041351 0.000191305 4 1 -0.000020355 -0.000003263 0.000016897 5 6 -0.000319455 -0.000056630 0.000255535 6 1 -0.000034390 -0.000004454 0.000024926 7 1 -0.000033173 -0.000005090 0.000023814 8 1 -0.000007331 -0.000002483 0.000008320 9 6 -0.000195734 -0.000037252 0.000152188 10 6 -0.000145111 -0.000036149 0.000114951 11 8 0.000586847 0.000162039 -0.000512523 12 16 0.000882375 0.000155934 -0.000741857 13 6 -0.000135715 -0.000029147 0.000089027 14 6 -0.000100538 -0.000037498 0.000082297 15 1 -0.000000919 -0.000003819 0.000003391 16 1 -0.000008459 -0.000003207 0.000006436 17 1 -0.000015142 -0.000002431 0.000009149 18 1 -0.000005217 -0.000002828 0.000005379 19 8 0.000249567 0.000035089 -0.000101467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882375 RMS 0.000216565 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 = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004032419 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.98322 # 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 -1.483051 -1.541730 -0.158701 2 6 0 -0.174970 0.013113 1.813544 3 6 0 -0.684779 -2.124343 0.756408 4 1 0 -0.516063 -3.199652 0.773083 5 6 0 -0.006857 -1.322811 1.768184 6 1 0 0.629039 -1.848989 2.478418 7 1 0 0.319060 0.625447 2.568611 8 1 0 -1.990645 -2.127123 -0.926415 9 6 0 -1.047166 0.726753 0.864082 10 6 0 -1.707321 -0.085554 -0.192157 11 8 0 1.415485 -0.697455 -1.685590 12 16 0 1.885175 0.221257 -0.729560 13 6 0 -1.220391 2.054331 0.975600 14 6 0 -2.470475 0.457008 -1.155510 15 1 0 -1.848366 2.634769 0.315009 16 1 0 -2.665844 1.516006 -1.241276 17 1 0 -0.738152 2.655722 1.732546 18 1 0 -2.948935 -0.123474 -1.930736 19 8 0 2.029575 1.614685 -0.598298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831671 0.000000 3 C 1.346885 2.438474 0.000000 4 H 2.133540 3.394225 1.088593 0.000000 5 C 2.437204 1.347223 1.457986 2.184503 0.000000 6 H 3.392598 2.134458 2.183404 2.458397 1.088879 7 H 3.922051 1.090479 3.442835 4.307288 2.131340 8 H 1.090744 3.922329 2.130067 2.492590 3.441395 9 C 2.526281 1.473597 2.876050 3.963207 2.469890 10 C 1.473725 2.525999 2.470228 3.471079 2.874947 11 O 3.383149 3.908758 3.522850 4.004615 3.787173 12 S 3.844340 3.279467 3.783465 4.441453 3.493230 13 C 3.779853 2.441645 4.218559 5.304850 3.675044 14 C 2.442046 3.779110 3.675257 4.572785 4.217246 15 H 4.219123 3.452382 4.919137 6.002111 4.600577 16 H 3.452640 4.218421 4.600815 5.560273 4.917921 17 H 4.663721 2.703169 4.879008 5.937618 4.045342 18 H 2.701921 4.661885 4.043590 4.763651 4.876089 19 O 4.742862 3.638961 4.814901 5.615942 4.286744 6 7 8 9 10 6 H 0.000000 7 H 2.495407 0.000000 8 H 4.304996 5.012642 0.000000 9 C 3.471338 2.186836 3.498663 0.000000 10 C 3.962354 3.497654 2.188015 1.487041 0.000000 11 O 4.391296 4.588076 3.771209 3.820190 3.515207 12 S 4.019318 3.673421 4.536036 3.375478 3.645403 13 C 4.573266 2.636154 4.657844 1.343468 2.485934 14 C 5.303776 4.656067 2.638267 2.485423 1.343439 15 H 5.560751 3.716696 4.923108 2.141011 2.770789 16 H 6.001297 4.921177 3.718524 2.770483 2.141124 17 H 4.766336 2.436949 5.613771 2.137906 3.486885 18 H 5.934638 5.611131 2.437537 3.485774 2.136749 19 O 4.839909 3.732796 5.501904 3.520414 4.125549 11 12 13 14 15 11 O 0.000000 12 S 1.406639 0.000000 13 C 4.647806 3.989020 0.000000 14 C 4.088332 4.382774 2.942071 0.000000 15 H 5.075317 4.566782 1.080574 2.700387 0.000000 16 H 4.664126 4.759202 2.700679 1.080279 2.083729 17 H 5.250296 4.344012 1.080368 4.021960 1.800673 18 H 4.408822 4.993023 4.022124 1.080211 3.723241 19 O 2.627794 1.407027 3.637681 4.679866 4.112557 16 17 18 19 16 H 0.000000 17 H 3.722710 0.000000 18 H 1.800941 5.102071 0.000000 19 O 4.740265 3.765223 5.438947 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): 1.2017797 0.8040112 0.7330417 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 332.3363181753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122664786492E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.72D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121409 -0.000034329 0.000112269 2 6 -0.000306191 -0.000043791 0.000237243 3 6 -0.000206660 -0.000034465 0.000174254 4 1 -0.000017353 -0.000002674 0.000015020 5 6 -0.000305393 -0.000052621 0.000245954 6 1 -0.000033884 -0.000003958 0.000023776 7 1 -0.000033609 -0.000005167 0.000023198 8 1 -0.000003693 -0.000001546 0.000006827 9 6 -0.000184170 -0.000033494 0.000146604 10 6 -0.000129919 -0.000032260 0.000106912 11 8 0.000539092 0.000151775 -0.000480798 12 16 0.000814043 0.000137808 -0.000695995 13 6 -0.000126011 -0.000026027 0.000083911 14 6 -0.000094648 -0.000034318 0.000079655 15 1 0.000000575 -0.000004042 0.000003413 16 1 -0.000008885 -0.000003040 0.000006814 17 1 -0.000014712 -0.000002227 0.000008688 18 1 -0.000004391 -0.000002429 0.000005129 19 8 0.000237219 0.000026805 -0.000102875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814043 RMS 0.000201756 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004660965 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.28832 # 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 -1.487486 -1.542876 -0.154727 2 6 0 -0.186832 0.011242 1.823010 3 6 0 -0.692411 -2.125739 0.762978 4 1 0 -0.523634 -3.201045 0.779836 5 6 0 -0.018576 -1.324631 1.777828 6 1 0 0.614266 -1.851122 2.490528 7 1 0 0.304287 0.623262 2.580202 8 1 0 -1.992358 -2.128027 -0.924419 9 6 0 -1.054287 0.725404 0.869633 10 6 0 -1.712168 -0.086784 -0.188106 11 8 0 1.430751 -0.693312 -1.699565 12 16 0 1.896748 0.222941 -0.739539 13 6 0 -1.225155 2.053478 0.978866 14 6 0 -2.474128 0.455724 -1.152443 15 1 0 -1.849335 2.634433 0.315146 16 1 0 -2.670102 1.514628 -1.237977 17 1 0 -0.744640 2.654775 1.736966 18 1 0 -2.951032 -0.124689 -1.928667 19 8 0 2.036530 1.616052 -0.601247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831683 0.000000 3 C 1.346869 2.438436 0.000000 4 H 2.133529 3.394177 1.088601 0.000000 5 C 2.437231 1.347185 1.457995 2.184491 0.000000 6 H 3.392602 2.134417 2.183403 2.458369 1.088863 7 H 3.922046 1.090462 3.442779 4.307215 2.131275 8 H 1.090744 3.922341 2.130064 2.492589 3.441423 9 C 2.526276 1.473579 2.875996 3.963163 2.469850 10 C 1.473703 2.526034 2.470183 3.471044 2.874963 11 O 3.409455 3.939735 3.552996 4.031846 3.819866 12 S 3.861755 3.309499 3.804944 4.459869 3.521446 13 C 3.779895 2.441602 4.218564 5.304880 3.675023 14 C 2.441987 3.779234 3.675229 4.572756 4.217332 15 H 4.219198 3.452348 4.919174 6.002186 4.600577 16 H 3.452585 4.218583 4.600800 5.560258 4.918034 17 H 4.663753 2.703113 4.879006 5.937640 4.045307 18 H 2.701867 4.662013 4.043578 4.763635 4.876194 19 O 4.753619 3.660024 4.827963 5.627278 4.304773 6 7 8 9 10 6 H 0.000000 7 H 2.495337 0.000000 8 H 4.305000 5.012638 0.000000 9 C 3.471290 2.186825 3.498667 0.000000 10 C 3.962356 3.497683 2.187998 1.487034 0.000000 11 O 4.423127 4.617218 3.791692 3.845640 3.539820 12 S 4.047201 3.703629 4.548227 3.398605 3.663916 13 C 4.573236 2.636093 4.657904 1.343468 2.485905 14 C 5.303862 4.656211 2.638156 2.485452 1.343445 15 H 5.560740 3.716636 4.923211 2.141016 2.770758 16 H 6.001424 4.921383 3.718413 2.770515 2.141118 17 H 4.766297 2.436871 5.613819 2.137901 3.486855 18 H 5.934746 5.611278 2.437403 3.485798 2.136768 19 O 4.858313 3.756050 5.509492 3.536932 4.138003 11 12 13 14 15 11 O 0.000000 12 S 1.406529 0.000000 13 C 4.666121 4.006253 0.000000 14 C 4.107031 4.396503 2.941977 0.000000 15 H 5.088410 4.578297 1.080572 2.700177 0.000000 16 H 4.680284 4.772108 2.700485 1.080278 2.083221 17 H 5.267994 4.361631 1.080356 4.021895 1.800650 18 H 4.424459 5.003583 4.022041 1.080204 3.723062 19 O 2.628010 1.406920 3.650574 4.690012 4.120294 16 17 18 19 16 H 0.000000 17 H 3.722583 0.000000 18 H 1.800927 5.102005 0.000000 19 O 4.750589 3.779033 5.446834 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): 1.2000887 0.7961119 0.7271957 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 331.8996949588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123703293792E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.98D-09 Max=9.44D-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 -0.000096255 -0.000029846 0.000097329 2 6 -0.000297094 -0.000039771 0.000230811 3 6 -0.000182925 -0.000028042 0.000158943 4 1 -0.000014648 -0.000002059 0.000013399 5 6 -0.000291781 -0.000049071 0.000236010 6 1 -0.000033399 -0.000003486 0.000022473 7 1 -0.000033947 -0.000005327 0.000022276 8 1 -0.000000385 -0.000000547 0.000005791 9 6 -0.000172863 -0.000030054 0.000141031 10 6 -0.000115951 -0.000028841 0.000099476 11 8 0.000497250 0.000142614 -0.000451920 12 16 0.000746482 0.000120726 -0.000651799 13 6 -0.000116534 -0.000023249 0.000078855 14 6 -0.000088925 -0.000031400 0.000076941 15 1 0.000002022 -0.000004338 0.000003547 16 1 -0.000009165 -0.000003001 0.000007097 17 1 -0.000014259 -0.000002055 0.000008167 18 1 -0.000003636 -0.000002033 0.000004929 19 8 0.000226014 0.000019781 -0.000103354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746482 RMS 0.000187802 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 = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005553443 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.59342 # 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 -1.491256 -1.543899 -0.151100 2 6 0 -0.199107 0.009386 1.832871 3 6 0 -0.699620 -2.127029 0.769384 4 1 0 -0.530490 -3.202289 0.786223 5 6 0 -0.030517 -1.326411 1.787756 6 1 0 0.598981 -1.853236 2.503144 7 1 0 0.288647 0.621042 2.592507 8 1 0 -1.992888 -2.128753 -0.923134 9 6 0 -1.061453 0.724102 0.875308 10 6 0 -1.716804 -0.087953 -0.184095 11 8 0 1.445832 -0.689167 -1.713658 12 16 0 1.908072 0.224515 -0.749514 13 6 0 -1.229851 2.052685 0.982156 14 6 0 -2.477787 0.454460 -1.149267 15 1 0 -1.849930 2.634188 0.315082 16 1 0 -2.674757 1.513219 -1.234306 17 1 0 -0.751256 2.653875 1.741540 18 1 0 -2.952950 -0.125870 -1.926611 19 8 0 2.043624 1.617252 -0.604407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831693 0.000000 3 C 1.346855 2.438399 0.000000 4 H 2.133518 3.394134 1.088610 0.000000 5 C 2.437257 1.347150 1.458002 2.184481 0.000000 6 H 3.392609 2.134379 2.183404 2.458347 1.088849 7 H 3.922041 1.090447 3.442724 4.307146 2.131212 8 H 1.090745 3.922353 2.130061 2.492586 3.441450 9 C 2.526276 1.473562 2.875951 3.963130 2.469817 10 C 1.473683 2.526070 2.470146 3.471015 2.874986 11 O 3.434915 3.971356 3.582724 4.058452 3.852997 12 S 3.878250 3.339940 3.825817 4.477506 3.549823 13 C 3.779950 2.441561 4.218581 5.304926 3.675008 14 C 2.441930 3.779367 3.675213 4.572734 4.217433 15 H 4.219288 3.452316 4.919227 6.002279 4.600585 16 H 3.452533 4.218759 4.600799 5.560254 4.918167 17 H 4.663796 2.703059 4.879016 5.937678 4.045278 18 H 2.701813 4.662151 4.043578 4.763625 4.876314 19 O 4.763795 3.681766 4.840696 5.638075 4.323154 6 7 8 9 10 6 H 0.000000 7 H 2.495265 0.000000 8 H 4.305006 5.012635 0.000000 9 C 3.471248 2.186816 3.498678 0.000000 10 C 3.962366 3.497717 2.187983 1.487028 0.000000 11 O 4.455742 4.647449 3.810792 3.871247 3.564168 12 S 4.075605 3.734819 4.559112 3.421654 3.681992 13 C 4.573210 2.636032 4.657980 1.343469 2.485879 14 C 5.303967 4.656370 2.638040 2.485480 1.343452 15 H 5.560734 3.716576 4.923335 2.141023 2.770731 16 H 6.001576 4.921609 3.718297 2.770546 2.141114 17 H 4.766259 2.436791 5.613881 2.137897 3.486828 18 H 5.934875 5.611440 2.437258 3.485823 2.136786 19 O 4.877310 3.780560 5.516119 3.553699 4.150326 11 12 13 14 15 11 O 0.000000 12 S 1.406433 0.000000 13 C 4.684490 4.023363 0.000000 14 C 4.125677 4.410039 2.941875 0.000000 15 H 5.101227 4.589387 1.080570 2.699951 0.000000 16 H 4.696758 4.785197 2.700274 1.080277 2.082670 17 H 5.285973 4.379402 1.080345 4.021827 1.800626 18 H 4.439813 5.013767 4.021952 1.080198 3.722870 19 O 2.628186 1.406822 3.663662 4.700225 4.127878 16 17 18 19 16 H 0.000000 17 H 3.722447 0.000000 18 H 1.800914 5.101937 0.000000 19 O 4.761378 3.793337 5.454581 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): 1.1984035 0.7883557 0.7214426 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 331.4683942176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124673941475E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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 -0.000073966 -0.000025875 0.000084333 2 6 -0.000287453 -0.000035992 0.000223543 3 6 -0.000161370 -0.000022052 0.000145162 4 1 -0.000012223 -0.000001418 0.000012007 5 6 -0.000278484 -0.000045938 0.000225637 6 1 -0.000032911 -0.000003033 0.000021020 7 1 -0.000034180 -0.000005564 0.000021071 8 1 0.000002603 0.000000501 0.000005172 9 6 -0.000161768 -0.000026901 0.000135426 10 6 -0.000103124 -0.000025855 0.000092556 11 8 0.000460486 0.000134509 -0.000425244 12 16 0.000679837 0.000104553 -0.000609072 13 6 -0.000107286 -0.000020800 0.000073849 14 6 -0.000083354 -0.000028730 0.000074144 15 1 0.000003410 -0.000004698 0.000003786 16 1 -0.000009315 -0.000003084 0.000007290 17 1 -0.000013778 -0.000001909 0.000007588 18 1 -0.000002947 -0.000001646 0.000004769 19 8 0.000215822 0.000013932 -0.000103040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679837 RMS 0.000174593 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 = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006749320 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.89853 # 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 -1.494373 -1.544803 -0.147800 2 6 0 -0.211774 0.007547 1.843101 3 6 0 -0.706410 -2.128213 0.775635 4 1 0 -0.536643 -3.203384 0.792263 5 6 0 -0.042665 -1.328152 1.797952 6 1 0 0.583203 -1.855331 2.516237 7 1 0 0.272171 0.618788 2.605483 8 1 0 -1.992263 -2.129305 -0.922521 9 6 0 -1.068649 0.722846 0.881095 10 6 0 -1.721226 -0.089062 -0.180124 11 8 0 1.460787 -0.685016 -1.727897 12 16 0 1.919080 0.225981 -0.759457 13 6 0 -1.234458 2.051953 0.985461 14 6 0 -2.481445 0.453213 -1.145984 15 1 0 -1.850134 2.634031 0.314820 16 1 0 -2.679792 1.511774 -1.230280 17 1 0 -0.757970 2.653022 1.746249 18 1 0 -2.954690 -0.127021 -1.924562 19 8 0 2.050876 1.618288 -0.607771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831702 0.000000 3 C 1.346843 2.438364 0.000000 4 H 2.133508 3.394095 1.088618 0.000000 5 C 2.437282 1.347119 1.458008 2.184473 0.000000 6 H 3.392617 2.134342 2.183406 2.458331 1.088836 7 H 3.922036 1.090433 3.442671 4.307081 2.131151 8 H 1.090747 3.922364 2.130059 2.492581 3.441475 9 C 2.526281 1.473547 2.875913 3.963105 2.469789 10 C 1.473665 2.526107 2.470115 3.470991 2.875013 11 O 3.459611 4.003639 3.612095 4.084496 3.886593 12 S 3.893772 3.370691 3.846028 4.494324 3.578284 13 C 3.780012 2.441521 4.218608 5.304982 3.674999 14 C 2.441874 3.779505 3.675206 4.572719 4.217544 15 H 4.219388 3.452286 4.919291 6.002385 4.600599 16 H 3.452484 4.218943 4.600809 5.560260 4.918314 17 H 4.663844 2.703007 4.879033 5.937724 4.045254 18 H 2.701761 4.662293 4.043587 4.763622 4.876444 19 O 4.773417 3.704165 4.853113 5.648351 4.341881 6 7 8 9 10 6 H 0.000000 7 H 2.495191 0.000000 8 H 4.305014 5.012633 0.000000 9 C 3.471210 2.186810 3.498694 0.000000 10 C 3.962382 3.497755 2.187969 1.487023 0.000000 11 O 4.489150 4.678770 3.828597 3.897045 3.588310 12 S 4.104461 3.766886 4.568651 3.444533 3.699555 13 C 4.573187 2.635974 4.658066 1.343470 2.485855 14 C 5.304085 4.656535 2.637923 2.485508 1.343459 15 H 5.560732 3.716519 4.923473 2.141031 2.770707 16 H 6.001744 4.921847 3.718181 2.770577 2.141110 17 H 4.766223 2.436715 5.613953 2.137894 3.486803 18 H 5.935018 5.611609 2.437107 3.485848 2.136805 19 O 4.896889 3.806283 5.521820 3.570711 4.162533 11 12 13 14 15 11 O 0.000000 12 S 1.406351 0.000000 13 C 4.702940 4.040261 0.000000 14 C 4.144319 4.423309 2.941769 0.000000 15 H 5.113800 4.599973 1.080570 2.699717 0.000000 16 H 4.713586 4.798392 2.700054 1.080277 2.082097 17 H 5.304250 4.397237 1.080334 4.021758 1.800603 18 H 4.454937 5.023516 4.021860 1.080192 3.722671 19 O 2.628325 1.406733 3.676937 4.710521 4.135309 16 17 18 19 16 H 0.000000 17 H 3.722307 0.000000 18 H 1.800902 5.101869 0.000000 19 O 4.772638 3.808110 5.462209 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): 1.1967320 0.7807478 0.7157861 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 331.0425907091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000539 -0.000103 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125580911850E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-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 -0.000054322 -0.000022367 0.000073089 2 6 -0.000277277 -0.000032436 0.000215483 3 6 -0.000141807 -0.000016470 0.000132747 4 1 -0.000010050 -0.000000756 0.000010819 5 6 -0.000265412 -0.000043180 0.000214817 6 1 -0.000032405 -0.000002603 0.000019429 7 1 -0.000034299 -0.000005867 0.000019603 8 1 0.000005283 0.000001591 0.000004907 9 6 -0.000150892 -0.000024015 0.000129786 10 6 -0.000091353 -0.000023253 0.000086081 11 8 0.000428046 0.000127399 -0.000400232 12 16 0.000614377 0.000089196 -0.000567746 13 6 -0.000098265 -0.000018659 0.000068884 14 6 -0.000077941 -0.000026301 0.000071265 15 1 0.000004738 -0.000005114 0.000004116 16 1 -0.000009341 -0.000003277 0.000007400 17 1 -0.000013270 -0.000001790 0.000006963 18 1 -0.000002322 -0.000001269 0.000004646 19 8 0.000206512 0.000009170 -0.000102058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614377 RMS 0.000162060 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 = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008284064 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.20363 # 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 -1.496848 -1.545588 -0.144811 2 6 0 -0.224810 0.005723 1.853672 3 6 0 -0.712784 -2.129294 0.781737 4 1 0 -0.542106 -3.204334 0.797976 5 6 0 -0.055007 -1.329854 1.808396 6 1 0 0.566953 -1.857411 2.529774 7 1 0 0.254890 0.616501 2.619085 8 1 0 -1.990515 -2.129685 -0.922539 9 6 0 -1.075859 0.721635 0.886984 10 6 0 -1.725432 -0.090113 -0.176193 11 8 0 1.475670 -0.680853 -1.742307 12 16 0 1.929706 0.227339 -0.769338 13 6 0 -1.238954 2.051280 0.988771 14 6 0 -2.485096 0.451979 -1.142602 15 1 0 -1.849931 2.633957 0.314364 16 1 0 -2.685185 1.510291 -1.225918 17 1 0 -0.764752 2.652217 1.751075 18 1 0 -2.956254 -0.128148 -1.922516 19 8 0 2.058307 1.619162 -0.611334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831710 0.000000 3 C 1.346833 2.438332 0.000000 4 H 2.133499 3.394060 1.088626 0.000000 5 C 2.437307 1.347089 1.458014 2.184466 0.000000 6 H 3.392626 2.134308 2.183411 2.458321 1.088824 7 H 3.922032 1.090421 3.442620 4.307021 2.131092 8 H 1.090751 3.922376 2.130059 2.492575 3.441500 9 C 2.526288 1.473533 2.875882 3.963086 2.469767 10 C 1.473650 2.526144 2.470090 3.470971 2.875043 11 O 3.483623 4.036593 3.641169 4.110038 3.920672 12 S 3.908270 3.401651 3.865527 4.510288 3.606750 13 C 3.780076 2.441484 4.218639 5.305043 3.674994 14 C 2.441822 3.779642 3.675205 4.572710 4.217659 15 H 4.219491 3.452260 4.919359 6.002494 4.600618 16 H 3.452439 4.219128 4.600828 5.560272 4.918467 17 H 4.663895 2.702960 4.879053 5.937774 4.045233 18 H 2.701711 4.662436 4.043603 4.763624 4.876581 19 O 4.782512 3.727206 4.865235 5.658128 4.360950 6 7 8 9 10 6 H 0.000000 7 H 2.495116 0.000000 8 H 4.305025 5.012632 0.000000 9 C 3.471177 2.186806 3.498713 0.000000 10 C 3.962402 3.497794 2.187957 1.487019 0.000000 11 O 4.523354 4.711176 3.845201 3.923066 3.612304 12 S 4.133693 3.799719 4.576807 3.467153 3.716534 13 C 4.573167 2.635921 4.658156 1.343472 2.485833 14 C 5.304209 4.656703 2.637807 2.485534 1.343465 15 H 5.560733 3.716468 4.923615 2.141041 2.770687 16 H 6.001920 4.922088 3.718068 2.770607 2.141107 17 H 4.766188 2.436647 5.614027 2.137893 3.486781 18 H 5.935169 5.611782 2.436957 3.485873 2.136823 19 O 4.917037 3.833178 5.526632 3.587967 4.174644 11 12 13 14 15 11 O 0.000000 12 S 1.406282 0.000000 13 C 4.721496 4.056860 0.000000 14 C 4.163006 4.436244 2.941664 0.000000 15 H 5.126157 4.609975 1.080570 2.699484 0.000000 16 H 4.730802 4.811616 2.699834 1.080278 2.081525 17 H 5.322834 4.415044 1.080324 4.021691 1.800579 18 H 4.469890 5.032772 4.021768 1.080187 3.722473 19 O 2.628428 1.406654 3.690392 4.720919 4.142590 16 17 18 19 16 H 0.000000 17 H 3.722170 0.000000 18 H 1.800891 5.101802 0.000000 19 O 4.784379 3.823329 5.469746 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): 1.1950827 0.7732928 0.7102294 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 330.6224441589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000532 -0.000098 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126427840411E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.84D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.70D-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 -0.000037108 -0.000019265 0.000063402 2 6 -0.000266649 -0.000029102 0.000206736 3 6 -0.000124066 -0.000011270 0.000121528 4 1 -0.000008107 -0.000000077 0.000009809 5 6 -0.000252523 -0.000040774 0.000203580 6 1 -0.000031874 -0.000002190 0.000017713 7 1 -0.000034307 -0.000006227 0.000017901 8 1 0.000007677 0.000002707 0.000004975 9 6 -0.000140237 -0.000021371 0.000124110 10 6 -0.000080574 -0.000021007 0.000080006 11 8 0.000399266 0.000121229 -0.000376399 12 16 0.000550459 0.000074617 -0.000527933 13 6 -0.000089479 -0.000016813 0.000063962 14 6 -0.000072678 -0.000024093 0.000068305 15 1 0.000006002 -0.000005582 0.000004525 16 1 -0.000009256 -0.000003565 0.000007437 17 1 -0.000012740 -0.000001690 0.000006299 18 1 -0.000001760 -0.000000902 0.000004551 19 8 0.000197956 0.000005375 -0.000100507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550459 RMS 0.000150168 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010188774 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.50873 # 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 -1.498695 -1.546258 -0.142112 2 6 0 -0.238194 0.003914 1.864559 3 6 0 -0.718749 -2.130272 0.787697 4 1 0 -0.546892 -3.205142 0.803381 5 6 0 -0.067528 -1.331519 1.819067 6 1 0 0.550253 -1.859477 2.543720 7 1 0 0.236838 0.614181 2.633270 8 1 0 -1.987675 -2.129896 -0.923145 9 6 0 -1.083068 0.720469 0.892962 10 6 0 -1.729419 -0.091110 -0.172302 11 8 0 1.490535 -0.676673 -1.756908 12 16 0 1.939886 0.228592 -0.779130 13 6 0 -1.243317 2.050664 0.992078 14 6 0 -2.488732 0.450753 -1.139123 15 1 0 -1.849304 2.633963 0.313717 16 1 0 -2.690917 1.508762 -1.221237 17 1 0 -0.771568 2.651458 1.756000 18 1 0 -2.957648 -0.129255 -1.920470 19 8 0 2.065942 1.619879 -0.615091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831718 0.000000 3 C 1.346823 2.438301 0.000000 4 H 2.133490 3.394028 1.088635 0.000000 5 C 2.437330 1.347063 1.458019 2.184461 0.000000 6 H 3.392638 2.134276 2.183418 2.458316 1.088813 7 H 3.922029 1.090411 3.442572 4.306965 2.131035 8 H 1.090755 3.922387 2.130059 2.492569 3.441525 9 C 2.526297 1.473521 2.875854 3.963071 2.469747 10 C 1.473636 2.526180 2.470068 3.470954 2.875074 11 O 3.507028 4.070225 3.670001 4.135136 3.955248 12 S 3.921699 3.432725 3.884266 4.525365 3.635146 13 C 3.780139 2.441451 4.218669 5.305102 3.674991 14 C 2.441774 3.779774 3.675210 4.572705 4.217774 15 H 4.219592 3.452238 4.919426 6.002599 4.600637 16 H 3.452398 4.219307 4.600851 5.560289 4.918620 17 H 4.663943 2.702918 4.879072 5.937821 4.045215 18 H 2.701666 4.662575 4.043625 4.763632 4.876718 19 O 4.791113 3.750873 4.877084 5.667432 4.380362 6 7 8 9 10 6 H 0.000000 7 H 2.495041 0.000000 8 H 4.305039 5.012634 0.000000 9 C 3.471147 2.186806 3.498734 0.000000 10 C 3.962424 3.497832 2.187947 1.487016 0.000000 11 O 4.558351 4.744652 3.860695 3.949336 3.636202 12 S 4.163226 3.833213 4.583551 3.489425 3.732860 13 C 4.573149 2.635878 4.658243 1.343473 2.485813 14 C 5.304331 4.656864 2.637699 2.485560 1.343471 15 H 5.560737 3.716428 4.923752 2.141052 2.770670 16 H 6.002093 4.922321 3.717962 2.770635 2.141105 17 H 4.766157 2.436593 5.614097 2.137893 3.486761 18 H 5.935321 5.611949 2.436816 3.485897 2.136842 19 O 4.937744 3.861204 5.530598 3.605472 4.186682 11 12 13 14 15 11 O 0.000000 12 S 1.406226 0.000000 13 C 4.740173 4.073071 0.000000 14 C 4.181784 4.448776 2.941562 0.000000 15 H 5.138320 4.619317 1.080570 2.699263 0.000000 16 H 4.748433 4.824793 2.699623 1.080279 2.080979 17 H 5.341731 4.432735 1.080314 4.021628 1.800556 18 H 4.484725 5.041483 4.021679 1.080182 3.722283 19 O 2.628495 1.406584 3.704020 4.731439 4.149723 16 17 18 19 16 H 0.000000 17 H 3.722042 0.000000 18 H 1.800880 5.101739 0.000000 19 O 4.796610 3.838970 5.477220 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): 1.1934647 0.7659943 0.7047749 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 330.2081207088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000523 -0.000093 0.000477 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127218002581E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-09 Max=8.78D-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 -0.000022112 -0.000016529 0.000055091 2 6 -0.000255656 -0.000025979 0.000197408 3 6 -0.000107990 -0.000006432 0.000111385 4 1 -0.000006377 0.000000614 0.000008960 5 6 -0.000239838 -0.000038687 0.000192009 6 1 -0.000031319 -0.000001798 0.000015893 7 1 -0.000034217 -0.000006638 0.000015999 8 1 0.000009794 0.000003840 0.000005318 9 6 -0.000129839 -0.000018947 0.000118437 10 6 -0.000070713 -0.000019080 0.000074283 11 8 0.000373554 0.000115956 -0.000353342 12 16 0.000488542 0.000060809 -0.000489840 13 6 -0.000080951 -0.000015255 0.000059095 14 6 -0.000067580 -0.000022086 0.000065289 15 1 0.000007203 -0.000006096 0.000005008 16 1 -0.000009077 -0.000003939 0.000007410 17 1 -0.000012186 -0.000001610 0.000005603 18 1 -0.000001254 -0.000000550 0.000004477 19 8 0.000190015 0.000002406 -0.000098482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489840 RMS 0.000138913 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 = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012500714 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.81384 # 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 -1.499929 -1.546815 -0.139687 2 6 0 -0.251906 0.002116 1.875733 3 6 0 -0.724309 -2.131150 0.793521 4 1 0 -0.551016 -3.205808 0.808498 5 6 0 -0.080214 -1.333151 1.829945 6 1 0 0.533123 -1.861535 2.558040 7 1 0 0.218045 0.611824 2.647990 8 1 0 -1.983778 -2.129939 -0.924297 9 6 0 -1.090262 0.719346 0.899018 10 6 0 -1.733187 -0.092054 -0.168451 11 8 0 1.505427 -0.672471 -1.771713 12 16 0 1.949562 0.229744 -0.788809 13 6 0 -1.247525 2.050102 0.995369 14 6 0 -2.492347 0.449532 -1.135554 15 1 0 -1.848235 2.634046 0.312879 16 1 0 -2.696968 1.507182 -1.216256 17 1 0 -0.778384 2.650745 1.761001 18 1 0 -2.958874 -0.130348 -1.918420 19 8 0 2.073802 1.620443 -0.619038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831725 0.000000 3 C 1.346815 2.438273 0.000000 4 H 2.133483 3.394000 1.088644 0.000000 5 C 2.437353 1.347039 1.458024 2.184457 0.000000 6 H 3.392651 2.134246 2.183427 2.458318 1.088804 7 H 3.922027 1.090403 3.442527 4.306913 2.130982 8 H 1.090760 3.922398 2.130062 2.492565 3.441551 9 C 2.526305 1.473510 2.875827 3.963057 2.469730 10 C 1.473623 2.526212 2.470048 3.470940 2.875104 11 O 3.529893 4.104528 3.698634 4.159837 3.990325 12 S 3.934019 3.463822 3.902201 4.539526 3.663400 13 C 3.780194 2.441422 4.218692 5.305152 3.674987 14 C 2.441730 3.779895 3.675216 4.572703 4.217882 15 H 4.219683 3.452221 4.919483 6.002692 4.600656 16 H 3.452362 4.219473 4.600875 5.560307 4.918764 17 H 4.663985 2.702883 4.879084 5.937860 4.045197 18 H 2.701628 4.662705 4.043651 4.763645 4.876849 19 O 4.799255 3.775154 4.888681 5.676287 4.400116 6 7 8 9 10 6 H 0.000000 7 H 2.494969 0.000000 8 H 4.305055 5.012636 0.000000 9 C 3.471121 2.186809 3.498753 0.000000 10 C 3.962445 3.497869 2.187939 1.487014 0.000000 11 O 4.594127 4.779178 3.875162 3.975872 3.660048 12 S 4.192987 3.867264 4.588859 3.511268 3.748472 13 C 4.573133 2.635848 4.658318 1.343475 2.485794 14 C 5.304445 4.657013 2.637601 2.485583 1.343476 15 H 5.560742 3.716400 4.923873 2.141064 2.770656 16 H 6.002254 4.922536 3.717866 2.770663 2.141104 17 H 4.766129 2.436558 5.614156 2.137893 3.486744 18 H 5.935465 5.612106 2.436690 3.485921 2.136860 19 O 4.959000 3.890324 5.533760 3.623227 4.198671 11 12 13 14 15 11 O 0.000000 12 S 1.406182 0.000000 13 C 4.758980 4.088810 0.000000 14 C 4.200689 4.460841 2.941469 0.000000 15 H 5.150303 4.627920 1.080571 2.699063 0.000000 16 H 4.766502 4.837851 2.699432 1.080281 2.080487 17 H 5.360935 4.450221 1.080305 4.021572 1.800533 18 H 4.499489 5.049597 4.021597 1.080179 3.722108 19 O 2.628529 1.406522 3.717813 4.742103 4.156709 16 17 18 19 16 H 0.000000 17 H 3.721930 0.000000 18 H 1.800871 5.101682 0.000000 19 O 4.809340 3.855006 5.484660 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): 1.1918873 0.7588558 0.6994250 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 329.7998151119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000514 -0.000089 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127954461528E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-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 -0.000009125 -0.000014120 0.000047997 2 6 -0.000244442 -0.000023069 0.000187650 3 6 -0.000093450 -0.000001939 0.000102214 4 1 -0.000004842 0.000001311 0.000008249 5 6 -0.000227391 -0.000036896 0.000180193 6 1 -0.000030741 -0.000001429 0.000013993 7 1 -0.000034039 -0.000007096 0.000013928 8 1 0.000011656 0.000004981 0.000005894 9 6 -0.000119734 -0.000016714 0.000112805 10 6 -0.000061727 -0.000017440 0.000068888 11 8 0.000350392 0.000111524 -0.000330740 12 16 0.000429116 0.000047824 -0.000453732 13 6 -0.000072703 -0.000013970 0.000054301 14 6 -0.000062652 -0.000020268 0.000062234 15 1 0.000008345 -0.000006655 0.000005554 16 1 -0.000008809 -0.000004383 0.000007326 17 1 -0.000011620 -0.000001546 0.000004889 18 1 -0.000000801 -0.000000212 0.000004421 19 8 0.000182567 0.000000097 -0.000096063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453732 RMS 0.000128310 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015259441 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.11894 # 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 -1.500562 -1.547260 -0.137518 2 6 0 -0.265928 0.000327 1.887170 3 6 0 -0.729469 -2.131931 0.799214 4 1 0 -0.554489 -3.206336 0.813342 5 6 0 -0.093051 -1.334752 1.841006 6 1 0 0.515584 -1.863588 2.572697 7 1 0 0.198539 0.609429 2.663203 8 1 0 -1.978855 -2.129815 -0.925956 9 6 0 -1.097427 0.718264 0.905140 10 6 0 -1.736734 -0.092949 -0.164639 11 8 0 1.520381 -0.668242 -1.786722 12 16 0 1.958681 0.230799 -0.798353 13 6 0 -1.251554 2.049591 0.998636 14 6 0 -2.495935 0.448309 -1.131900 15 1 0 -1.846701 2.634199 0.311852 16 1 0 -2.703318 1.505546 -1.210993 17 1 0 -0.785166 2.650075 1.766061 18 1 0 -2.959935 -0.131434 -1.916365 19 8 0 2.081909 1.620863 -0.623169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831732 0.000000 3 C 1.346808 2.438246 0.000000 4 H 2.133477 3.393975 1.088653 0.000000 5 C 2.437377 1.347017 1.458030 2.184456 0.000000 6 H 3.392665 2.134219 2.183439 2.458325 1.088796 7 H 3.922026 1.090396 3.442485 4.306867 2.130932 8 H 1.090765 3.922410 2.130066 2.492564 3.441578 9 C 2.526312 1.473501 2.875799 3.963041 2.469714 10 C 1.473612 2.526240 2.470029 3.470927 2.875132 11 O 3.552273 4.139489 3.727100 4.184178 4.025893 12 S 3.945194 3.494859 3.919293 4.552745 3.691446 13 C 3.780237 2.441400 4.218705 5.305187 3.674983 14 C 2.441692 3.780000 3.675220 4.572703 4.217977 15 H 4.219756 3.452209 4.919525 6.002762 4.600671 16 H 3.452331 4.219616 4.600896 5.560326 4.918890 17 H 4.664014 2.702857 4.879086 5.937882 4.045181 18 H 2.701598 4.662822 4.043679 4.763664 4.876970 19 O 4.806969 3.800036 4.900049 5.684717 4.420212 6 7 8 9 10 6 H 0.000000 7 H 2.494899 0.000000 8 H 4.305076 5.012640 0.000000 9 C 3.471096 2.186815 3.498768 0.000000 10 C 3.962463 3.497900 2.187933 1.487013 0.000000 11 O 4.630660 4.814722 3.888672 4.002679 3.683872 12 S 4.222910 3.901774 4.592708 3.532607 3.763310 13 C 4.573119 2.635835 4.658375 1.343477 2.485777 14 C 5.304541 4.657141 2.637519 2.485605 1.343481 15 H 5.560746 3.716390 4.923968 2.141077 2.770645 16 H 6.002391 4.922722 3.717787 2.770689 2.141104 17 H 4.766106 2.436550 5.614196 2.137893 3.486727 18 H 5.935593 5.612244 2.436587 3.485945 2.136877 19 O 4.980797 3.920501 5.536160 3.641235 4.210633 11 12 13 14 15 11 O 0.000000 12 S 1.406149 0.000000 13 C 4.777914 4.103997 0.000000 14 C 4.219749 4.472379 2.941389 0.000000 15 H 5.162110 4.635712 1.080573 2.698896 0.000000 16 H 4.785024 4.850720 2.699271 1.080283 2.080074 17 H 5.380432 4.467418 1.080297 4.021528 1.800509 18 H 4.514222 5.057069 4.021525 1.080177 3.721957 19 O 2.628530 1.406468 3.731760 4.752930 4.163543 16 17 18 19 16 H 0.000000 17 H 3.721842 0.000000 18 H 1.800862 5.101634 0.000000 19 O 4.822575 3.871411 5.492093 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): 1.1903604 0.7518808 0.6941819 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 329.3977618559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000504 -0.000085 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128640171175E-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 0.000002045 -0.000012002 0.000041968 2 6 -0.000233141 -0.000020362 0.000177602 3 6 -0.000080338 0.000002227 0.000093927 4 1 -0.000003481 0.000002011 0.000007661 5 6 -0.000215257 -0.000035385 0.000168260 6 1 -0.000030148 -0.000001081 0.000012033 7 1 -0.000033791 -0.000007594 0.000011718 8 1 0.000013283 0.000006121 0.000006664 9 6 -0.000109974 -0.000014660 0.000107267 10 6 -0.000053552 -0.000016060 0.000063804 11 8 0.000329331 0.000107858 -0.000308343 12 16 0.000372692 0.000035757 -0.000419903 13 6 -0.000064766 -0.000012953 0.000049602 14 6 -0.000057909 -0.000018619 0.000059166 15 1 0.000009432 -0.000007256 0.000006160 16 1 -0.000008470 -0.000004887 0.000007197 17 1 -0.000011045 -0.000001496 0.000004163 18 1 -0.000000397 0.000000114 0.000004376 19 8 0.000175487 -0.000001732 -0.000093323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419903 RMS 0.000118383 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 = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018508723 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.42404 # 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 -1.500607 -1.547595 -0.135591 2 6 0 -0.280243 -0.001457 1.898842 3 6 0 -0.734232 -2.132616 0.804779 4 1 0 -0.557324 -3.206728 0.817928 5 6 0 -0.106029 -1.336327 1.852231 6 1 0 0.497654 -1.865645 2.587656 7 1 0 0.178346 0.606989 2.678867 8 1 0 -1.972936 -2.129524 -0.928085 9 6 0 -1.104548 0.717219 0.911317 10 6 0 -1.740059 -0.093797 -0.160869 11 8 0 1.535424 -0.663986 -1.801928 12 16 0 1.967196 0.231763 -0.807747 13 6 0 -1.255379 2.049129 1.001866 14 6 0 -2.499490 0.447081 -1.128167 15 1 0 -1.844681 2.634419 0.310635 16 1 0 -2.709947 1.503845 -1.205465 17 1 0 -0.791879 2.649446 1.771160 18 1 0 -2.960835 -0.132516 -1.914301 19 8 0 2.090280 1.621144 -0.627482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831740 0.000000 3 C 1.346802 2.438221 0.000000 4 H 2.133472 3.393952 1.088662 0.000000 5 C 2.437400 1.346997 1.458037 2.184456 0.000000 6 H 3.392680 2.134194 2.183454 2.458337 1.088789 7 H 3.922027 1.090390 3.442448 4.306825 2.130886 8 H 1.090771 3.922422 2.130074 2.492566 3.441607 9 C 2.526314 1.473492 2.875769 3.963021 2.469698 10 C 1.473603 2.526262 2.470010 3.470914 2.875153 11 O 3.574204 4.175080 3.755414 4.208180 4.061932 12 S 3.955195 3.525762 3.935511 4.565002 3.719227 13 C 3.780261 2.441385 4.218700 5.305200 3.674974 14 C 2.441661 3.780083 3.675222 4.572703 4.218053 15 H 4.219804 3.452204 4.919543 6.002802 4.600679 16 H 3.452307 4.219730 4.600911 5.560342 4.918991 17 H 4.664027 2.702843 4.879071 5.937881 4.045163 18 H 2.701578 4.662919 4.043706 4.763688 4.877073 19 O 4.814285 3.825510 4.911208 5.692747 4.440651 6 7 8 9 10 6 H 0.000000 7 H 2.494834 0.000000 8 H 4.305100 5.012646 0.000000 9 C 3.471073 2.186825 3.498777 0.000000 10 C 3.962473 3.497925 2.187929 1.487012 0.000000 11 O 4.667912 4.851244 3.901281 4.029750 3.707693 12 S 4.252932 3.936655 4.595084 3.553373 3.777325 13 C 4.573107 2.635843 4.658405 1.343478 2.485759 14 C 5.304613 4.657240 2.637458 2.485625 1.343484 15 H 5.560749 3.716400 4.924025 2.141091 2.770636 16 H 6.002494 4.922867 3.717727 2.770713 2.141103 17 H 4.766089 2.436575 5.614211 2.137894 3.486712 18 H 5.935697 5.612355 2.436515 3.485968 2.136894 19 O 5.003126 3.951701 5.537834 3.659496 4.222589 11 12 13 14 15 11 O 0.000000 12 S 1.406127 0.000000 13 C 4.796961 4.118556 0.000000 14 C 4.238980 4.483338 2.941328 0.000000 15 H 5.173733 4.642622 1.080574 2.698773 0.000000 16 H 4.804002 4.863336 2.699150 1.080285 2.079770 17 H 5.400197 4.484244 1.080290 4.021497 1.800486 18 H 4.528955 5.063857 4.021466 1.080176 3.721837 19 O 2.628500 1.406423 3.745848 4.763937 4.170217 16 17 18 19 16 H 0.000000 17 H 3.721785 0.000000 18 H 1.800853 5.101598 0.000000 19 O 4.836321 3.888152 5.499545 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): 1.1888938 0.7450724 0.6890477 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 329.0022426117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000494 -0.000081 0.000486 Rot= 1.000000 0.000008 0.000070 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129278032638E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-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=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=6.00D-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 0.000011583 -0.000010142 0.000036858 2 6 -0.000221887 -0.000017853 0.000167402 3 6 -0.000068547 0.000006089 0.000086465 4 1 -0.000002284 0.000002713 0.000007186 5 6 -0.000203517 -0.000034144 0.000156319 6 1 -0.000029553 -0.000000758 0.000010034 7 1 -0.000033492 -0.000008128 0.000009397 8 1 0.000014695 0.000007254 0.000007598 9 6 -0.000100592 -0.000012763 0.000101872 10 6 -0.000046138 -0.000014915 0.000059010 11 8 0.000309962 0.000104868 -0.000285995 12 16 0.000319768 0.000024746 -0.000388596 13 6 -0.000057179 -0.000012193 0.000045032 14 6 -0.000053366 -0.000017120 0.000056114 15 1 0.000010463 -0.000007901 0.000006823 16 1 -0.000008073 -0.000005441 0.000007031 17 1 -0.000010469 -0.000001459 0.000003436 18 1 -0.000000038 0.000000424 0.000004343 19 8 0.000168664 -0.000003276 -0.000090326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388596 RMS 0.000109154 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 = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022293039 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.72914 # 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 -1.500078 -1.547823 -0.133891 2 6 0 -0.294834 -0.003242 1.910727 3 6 0 -0.738605 -2.133209 0.810219 4 1 0 -0.559532 -3.206985 0.822271 5 6 0 -0.119135 -1.337880 1.863597 6 1 0 0.479349 -1.867712 2.602883 7 1 0 0.157491 0.604500 2.694940 8 1 0 -1.966049 -2.129065 -0.930649 9 6 0 -1.111613 0.716209 0.917538 10 6 0 -1.743162 -0.094602 -0.157141 11 8 0 1.550568 -0.659704 -1.817311 12 16 0 1.975071 0.232646 -0.816977 13 6 0 -1.258974 2.048711 1.005049 14 6 0 -2.503004 0.445843 -1.124361 15 1 0 -1.842149 2.634701 0.309227 16 1 0 -2.716836 1.502074 -1.199690 17 1 0 -0.798488 2.648853 1.776278 18 1 0 -2.961575 -0.133601 -1.912230 19 8 0 2.098930 1.621296 -0.631968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831749 0.000000 3 C 1.346797 2.438198 0.000000 4 H 2.133469 3.393932 1.088672 0.000000 5 C 2.437424 1.346979 1.458045 2.184459 0.000000 6 H 3.392697 2.134172 2.183471 2.458355 1.088783 7 H 3.922029 1.090385 3.442414 4.306789 2.130844 8 H 1.090777 3.922435 2.130084 2.492574 3.441638 9 C 2.526311 1.473486 2.875732 3.962994 2.469681 10 C 1.473595 2.526277 2.469988 3.470901 2.875167 11 O 3.595705 4.211261 3.783576 4.231850 4.098404 12 S 3.964005 3.556470 3.950832 4.576287 3.746696 13 C 3.780260 2.441378 4.218672 5.305182 3.674961 14 C 2.441638 3.780139 3.675216 4.572702 4.218103 15 H 4.219819 3.452205 4.919529 6.002800 4.600678 16 H 3.452289 4.219805 4.600914 5.560352 4.919056 17 H 4.664017 2.702841 4.879034 5.937850 4.045144 18 H 2.701571 4.662992 4.043730 4.763716 4.877153 19 O 4.821229 3.851561 4.922176 5.700397 4.461433 6 7 8 9 10 6 H 0.000000 7 H 2.494775 0.000000 8 H 4.305128 5.012654 0.000000 9 C 3.471051 2.186838 3.498777 0.000000 10 C 3.962475 3.497941 2.187929 1.487012 0.000000 11 O 4.705837 4.888690 3.913028 4.057061 3.731509 12 S 4.283005 3.971831 4.595979 3.573513 3.790479 13 C 4.573096 2.635877 4.658400 1.343478 2.485742 14 C 5.304650 4.657303 2.637422 2.485643 1.343486 15 H 5.560749 3.716436 4.924034 2.141106 2.770630 16 H 6.002550 4.922960 3.717691 2.770736 2.141103 17 H 4.766078 2.436639 5.614192 2.137894 3.486698 18 H 5.935768 5.612431 2.436483 3.485989 2.136911 19 O 5.025980 3.983890 5.538815 3.678007 4.234552 11 12 13 14 15 11 O 0.000000 12 S 1.406114 0.000000 13 C 4.816094 4.132423 0.000000 14 C 4.258388 4.493673 2.941290 0.000000 15 H 5.185152 4.648588 1.080576 2.698704 0.000000 16 H 4.823430 4.875644 2.699082 1.080288 2.079604 17 H 5.420193 4.500628 1.080283 4.021484 1.800463 18 H 4.543702 5.069929 4.021424 1.080175 3.721758 19 O 2.628441 1.406385 3.760057 4.775138 4.176714 16 17 18 19 16 H 0.000000 17 H 3.721766 0.000000 18 H 1.800845 5.101576 0.000000 19 O 4.850579 3.905195 5.507036 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): 1.1874975 0.7384335 0.6840242 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 328.6135811121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129870911069E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-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=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-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=8.04D-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 0.000019666 -0.000008523 0.000032557 2 6 -0.000210818 -0.000015534 0.000157181 3 6 -0.000057992 0.000009663 0.000079759 4 1 -0.000001238 0.000003413 0.000006808 5 6 -0.000192236 -0.000033151 0.000144479 6 1 -0.000028966 -0.000000457 0.000008013 7 1 -0.000033154 -0.000008697 0.000006988 8 1 0.000015915 0.000008378 0.000008665 9 6 -0.000091633 -0.000011001 0.000096668 10 6 -0.000039446 -0.000013976 0.000054499 11 8 0.000291925 0.000102429 -0.000263615 12 16 0.000270787 0.000014963 -0.000359996 13 6 -0.000049976 -0.000011686 0.000040618 14 6 -0.000049036 -0.000015755 0.000053105 15 1 0.000011446 -0.000008589 0.000007540 16 1 -0.000007623 -0.000006037 0.000006834 17 1 -0.000009900 -0.000001432 0.000002715 18 1 0.000000282 0.000000722 0.000004316 19 8 0.000161997 -0.000004729 -0.000087135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359996 RMS 0.000100640 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 = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026661409 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.03424 # 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 -1.498984 -1.547944 -0.132406 2 6 0 -0.309690 -0.005033 1.922799 3 6 0 -0.742593 -2.133712 0.815537 4 1 0 -0.561125 -3.207109 0.826381 5 6 0 -0.132363 -1.339419 1.875085 6 1 0 0.460681 -1.869798 2.618344 7 1 0 0.135993 0.601954 2.711383 8 1 0 -1.958220 -2.128437 -0.933617 9 6 0 -1.118607 0.715231 0.923791 10 6 0 -1.746039 -0.095366 -0.153459 11 8 0 1.565815 -0.655401 -1.832836 12 16 0 1.982280 0.233458 -0.826042 13 6 0 -1.262316 2.048332 1.008176 14 6 0 -2.506472 0.444590 -1.120489 15 1 0 -1.839080 2.635039 0.307628 16 1 0 -2.723964 1.500225 -1.193684 17 1 0 -0.804958 2.648292 1.781398 18 1 0 -2.962157 -0.134692 -1.910150 19 8 0 2.107867 1.621328 -0.636619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831760 0.000000 3 C 1.346792 2.438178 0.000000 4 H 2.133467 3.393913 1.088682 0.000000 5 C 2.437449 1.346963 1.458055 2.184464 0.000000 6 H 3.392714 2.134152 2.183491 2.458378 1.088778 7 H 3.922034 1.090381 3.442385 4.306759 2.130807 8 H 1.090783 3.922449 2.130098 2.492589 3.441672 9 C 2.526302 1.473480 2.875688 3.962957 2.469661 10 C 1.473588 2.526283 2.469962 3.470886 2.875171 11 O 3.616779 4.247975 3.811565 4.255176 4.135259 12 S 3.971615 3.586939 3.965250 4.586602 3.773824 13 C 3.780230 2.441380 4.218615 5.305127 3.674940 14 C 2.441624 3.780160 3.675201 4.572699 4.218121 15 H 4.219791 3.452215 4.919476 6.002746 4.600665 16 H 3.452278 4.219833 4.600902 5.560353 4.919077 17 H 4.663980 2.702854 4.878969 5.937780 4.045121 18 H 2.701579 4.663034 4.043750 4.763749 4.877202 19 O 4.827824 3.878176 4.932971 5.707687 4.482556 6 7 8 9 10 6 H 0.000000 7 H 2.494722 0.000000 8 H 4.305160 5.012663 0.000000 9 C 3.471028 2.186856 3.498765 0.000000 10 C 3.962463 3.497945 2.187931 1.487013 0.000000 11 O 4.744374 4.926993 3.923933 4.084574 3.755306 12 S 4.313090 4.007237 4.595395 3.592983 3.802743 13 C 4.573085 2.635942 4.658351 1.343477 2.485724 14 C 5.304645 4.657319 2.637417 2.485658 1.343487 15 H 5.560743 3.716502 4.923980 2.141121 2.770626 16 H 6.002548 4.922986 3.717686 2.770756 2.141102 17 H 4.766074 2.436752 5.614130 2.137894 3.486684 18 H 5.935796 5.612463 2.436499 3.486010 2.136926 19 O 5.049353 4.017030 5.539134 3.696759 4.246536 11 12 13 14 15 11 O 0.000000 12 S 1.406111 0.000000 13 C 4.835271 4.145543 0.000000 14 C 4.277959 4.503351 2.941280 0.000000 15 H 5.196334 4.653556 1.080578 2.698703 0.000000 16 H 4.843289 4.887596 2.699078 1.080290 2.079605 17 H 5.440371 4.516510 1.080278 4.021492 1.800439 18 H 4.558469 5.075261 4.021402 1.080176 3.721726 19 O 2.628355 1.406355 3.774363 4.786540 4.183013 16 17 18 19 16 H 0.000000 17 H 3.721794 0.000000 18 H 1.800837 5.101571 0.000000 19 O 4.865345 3.922500 5.514583 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): 1.1861814 0.7319664 0.6791125 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 328.2321283775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130421620884E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-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=3.85D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.26D-09 Max=7.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026454 -0.000007117 0.000028958 2 6 -0.000200030 -0.000013397 0.000147038 3 6 -0.000048595 0.000012971 0.000073755 4 1 -0.000000329 0.000004110 0.000006521 5 6 -0.000181486 -0.000032394 0.000132841 6 1 -0.000028395 -0.000000176 0.000005984 7 1 -0.000032794 -0.000009295 0.000004516 8 1 0.000016958 0.000009488 0.000009845 9 6 -0.000083132 -0.000009358 0.000091704 10 6 -0.000033425 -0.000013223 0.000050249 11 8 0.000274881 0.000100358 -0.000241265 12 16 0.000226140 0.000006591 -0.000334123 13 6 -0.000043189 -0.000011422 0.000036391 14 6 -0.000044918 -0.000014510 0.000050158 15 1 0.000012381 -0.000009319 0.000008310 16 1 -0.000007136 -0.000006663 0.000006617 17 1 -0.000009343 -0.000001415 0.000002008 18 1 0.000000562 0.000001006 0.000004295 19 8 0.000155395 -0.000006234 -0.000083805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334123 RMS 0.000092839 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 = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031742604 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.33934 # 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 -1.497339 -1.547960 -0.131126 2 6 0 -0.324799 -0.006838 1.935037 3 6 0 -0.746202 -2.134129 0.820733 4 1 0 -0.562117 -3.207103 0.830270 5 6 0 -0.145707 -1.340950 1.886674 6 1 0 0.441659 -1.871916 2.634008 7 1 0 0.113869 0.599341 2.728158 8 1 0 -1.949473 -2.127637 -0.936961 9 6 0 -1.125521 0.714279 0.930066 10 6 0 -1.748690 -0.096093 -0.149826 11 8 0 1.581150 -0.651086 -1.848461 12 16 0 1.988812 0.234214 -0.834944 13 6 0 -1.265381 2.047987 1.011238 14 6 0 -2.509885 0.443318 -1.116558 15 1 0 -1.835448 2.635427 0.305837 16 1 0 -2.731314 1.498294 -1.187464 17 1 0 -0.811257 2.647757 1.786505 18 1 0 -2.962581 -0.135792 -1.908064 19 8 0 2.117093 1.621249 -0.641427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831773 0.000000 3 C 1.346788 2.438159 0.000000 4 H 2.133467 3.393896 1.088693 0.000000 5 C 2.437474 1.346948 1.458066 2.184471 0.000000 6 H 3.392731 2.134135 2.183514 2.458406 1.088775 7 H 3.922040 1.090378 3.442361 4.306734 2.130776 8 H 1.090789 3.922465 2.130116 2.492611 3.441710 9 C 2.526283 1.473476 2.875633 3.962906 2.469636 10 C 1.473582 2.526279 2.469931 3.470869 2.875162 11 O 3.637405 4.285155 3.839347 4.278132 4.172431 12 S 3.978033 3.617139 3.978771 4.595958 3.800594 13 C 3.780163 2.441394 4.218523 5.305026 3.674909 14 C 2.441621 3.780142 3.675175 4.572693 4.218099 15 H 4.219713 3.452234 4.919374 6.002629 4.600635 16 H 3.452275 4.219804 4.600872 5.560344 4.919044 17 H 4.663910 2.702883 4.878871 5.937663 4.045093 18 H 2.701603 4.663041 4.043764 4.763786 4.877215 19 O 4.834088 3.905338 4.943606 5.714634 4.504018 6 7 8 9 10 6 H 0.000000 7 H 2.494679 0.000000 8 H 4.305197 5.012673 0.000000 9 C 3.471004 2.186877 3.498740 0.000000 10 C 3.962437 3.497934 2.187937 1.487014 0.000000 11 O 4.783450 4.966077 3.933997 4.112238 3.779050 12 S 4.343166 4.042824 4.593347 3.611758 3.814107 13 C 4.573073 2.636042 4.658251 1.343475 2.485706 14 C 5.304589 4.657282 2.637447 2.485670 1.343486 15 H 5.560731 3.716601 4.923853 2.141137 2.770623 16 H 6.002475 4.922934 3.717715 2.770773 2.141100 17 H 4.766078 2.436920 5.614018 2.137892 3.486670 18 H 5.935772 5.612443 2.436571 3.486029 2.136939 19 O 5.073238 4.051086 5.538813 3.715741 4.258546 11 12 13 14 15 11 O 0.000000 12 S 1.406115 0.000000 13 C 4.854442 4.157876 0.000000 14 C 4.297670 4.512350 2.941304 0.000000 15 H 5.207236 4.657485 1.080580 2.698780 0.000000 16 H 4.863548 4.899159 2.699150 1.080293 2.079806 17 H 5.460673 4.531840 1.080274 4.021525 1.800416 18 H 4.573245 5.079841 4.021406 1.080178 3.721752 19 O 2.628245 1.406332 3.788738 4.798146 4.189087 16 17 18 19 16 H 0.000000 17 H 3.721878 0.000000 18 H 1.800829 5.101586 0.000000 19 O 4.880608 3.940026 5.522197 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): 1.1849551 0.7256722 0.6743130 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 327.8582424258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130932891363E-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=1.05D-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 0.000032092 -0.000005904 0.000025969 2 6 -0.000189609 -0.000011421 0.000137060 3 6 -0.000040280 0.000016034 0.000068412 4 1 0.000000452 0.000004803 0.000006313 5 6 -0.000171308 -0.000031862 0.000121473 6 1 -0.000027853 0.000000085 0.000003958 7 1 -0.000032420 -0.000009919 0.000001996 8 1 0.000017849 0.000010585 0.000011120 9 6 -0.000075094 -0.000007818 0.000086999 10 6 -0.000028030 -0.000012637 0.000046263 11 8 0.000258535 0.000098473 -0.000219053 12 16 0.000186104 -0.000000200 -0.000310903 13 6 -0.000036863 -0.000011392 0.000032386 14 6 -0.000041018 -0.000013368 0.000047287 15 1 0.000013270 -0.000010094 0.000009134 16 1 -0.000006617 -0.000007314 0.000006385 17 1 -0.000008807 -0.000001407 0.000001322 18 1 0.000000810 0.000001279 0.000004278 19 8 0.000148788 -0.000007925 -0.000080399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310903 RMS 0.000085729 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037570237 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.64444 # 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 -1.495155 -1.547872 -0.130041 2 6 0 -0.340153 -0.008665 1.947419 3 6 0 -0.749443 -2.134464 0.825812 4 1 0 -0.562522 -3.206970 0.833950 5 6 0 -0.159165 -1.342482 1.898348 6 1 0 0.422285 -1.874076 2.649845 7 1 0 0.091135 0.596652 2.745228 8 1 0 -1.939831 -2.126664 -0.940655 9 6 0 -1.132344 0.713350 0.936355 10 6 0 -1.751115 -0.096785 -0.146243 11 8 0 1.596547 -0.646769 -1.864132 12 16 0 1.994669 0.234929 -0.843693 13 6 0 -1.268148 2.047669 1.014229 14 6 0 -2.513237 0.442024 -1.112576 15 1 0 -1.831233 2.635857 0.303857 16 1 0 -2.738865 1.496273 -1.181045 17 1 0 -0.817357 2.647241 1.791587 18 1 0 -2.962847 -0.136904 -1.905975 19 8 0 2.126608 1.621070 -0.646380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831789 0.000000 3 C 1.346785 2.438144 0.000000 4 H 2.133469 3.393879 1.088703 0.000000 5 C 2.437501 1.346934 1.458080 2.184480 0.000000 6 H 3.392749 2.134120 2.183540 2.458440 1.088772 7 H 3.922049 1.090375 3.442343 4.306715 2.130750 8 H 1.090794 3.922482 2.130138 2.492642 3.441751 9 C 2.526254 1.473473 2.875566 3.962839 2.469606 10 C 1.473578 2.526263 2.469893 3.470848 2.875138 11 O 3.657551 4.322720 3.866873 4.300682 4.209846 12 S 3.983284 3.647059 3.991419 4.604388 3.827011 13 C 3.780053 2.441420 4.218388 5.304870 3.674865 14 C 2.441630 3.780078 3.675134 4.572681 4.218031 15 H 4.219574 3.452262 4.919214 6.002437 4.600586 16 H 3.452281 4.219710 4.600818 5.560321 4.918947 17 H 4.663800 2.702933 4.878733 5.937491 4.045059 18 H 2.701647 4.663006 4.043768 4.763828 4.877184 19 O 4.840037 3.933032 4.954094 5.721256 4.525819 6 7 8 9 10 6 H 0.000000 7 H 2.494645 0.000000 8 H 4.305239 5.012685 0.000000 9 C 3.470978 2.186902 3.498697 0.000000 10 C 3.962391 3.497906 2.187947 1.487016 0.000000 11 O 4.822983 5.005853 3.943206 4.139988 3.802692 12 S 4.373225 4.078558 4.589860 3.629830 3.824575 13 C 4.573061 2.636183 4.658088 1.343471 2.485687 14 C 5.304472 4.657180 2.637519 2.485680 1.343482 15 H 5.560710 3.716739 4.923638 2.141152 2.770622 16 H 6.002320 4.922788 3.717783 2.770787 2.141098 17 H 4.766091 2.437151 5.613845 2.137890 3.486656 18 H 5.935687 5.612362 2.436708 3.486046 2.136951 19 O 5.097632 4.086024 5.537872 3.734939 4.270585 11 12 13 14 15 11 O 0.000000 12 S 1.406126 0.000000 13 C 4.873545 4.169397 0.000000 14 C 4.317480 4.520665 2.941368 0.000000 15 H 5.217805 4.660349 1.080582 2.698948 0.000000 16 H 4.884162 4.910310 2.699310 1.080295 2.080237 17 H 5.481033 4.546585 1.080270 4.021586 1.800392 18 H 4.588005 5.083668 4.021437 1.080180 3.721843 19 O 2.628112 1.406316 3.803153 4.809953 4.194907 16 17 18 19 16 H 0.000000 17 H 3.722024 0.000000 18 H 1.800822 5.101623 0.000000 19 O 4.896353 3.957732 5.529883 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): 1.1838276 0.7195510 0.6696251 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 327.4922566651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131407325405E-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=7.62D-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 0.000036695 -0.000004879 0.000023536 2 6 -0.000179610 -0.000009599 0.000127290 3 6 -0.000032979 0.000018878 0.000063672 4 1 0.000001118 0.000005491 0.000006174 5 6 -0.000161713 -0.000031536 0.000110431 6 1 -0.000027341 0.000000333 0.000001939 7 1 -0.000032036 -0.000010553 -0.000000534 8 1 0.000018607 0.000011669 0.000012476 9 6 -0.000067541 -0.000006379 0.000082582 10 6 -0.000023219 -0.000012194 0.000042512 11 8 0.000242628 0.000096535 -0.000197195 12 16 0.000150842 -0.000005267 -0.000290121 13 6 -0.000031016 -0.000011576 0.000028623 14 6 -0.000037326 -0.000012310 0.000044502 15 1 0.000014113 -0.000010909 0.000010005 16 1 -0.000006070 -0.000007985 0.000006138 17 1 -0.000008304 -0.000001407 0.000000667 18 1 0.000001029 0.000001543 0.000004269 19 8 0.000142123 -0.000009854 -0.000076966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290121 RMS 0.000079269 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 = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044136707 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.94954 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 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 -0.928150 -1.379170 -0.532229 2 6 0 0.235202 0.102509 1.458083 3 6 0 -0.438972 -2.052243 0.597582 4 1 0 -0.394059 -3.135211 0.621109 5 6 0 0.167924 -1.284042 1.599723 6 1 0 0.687542 -1.778151 2.421386 7 1 0 0.778926 0.700555 2.190015 8 1 0 -1.228230 -1.934350 -1.423813 9 6 0 -0.823180 0.804016 0.698678 10 6 0 -1.466614 0.000665 -0.374374 11 8 0 0.727234 -0.819845 -1.191061 12 16 0 1.568294 0.124008 -0.414311 13 6 0 -1.164502 2.071142 0.975548 14 6 0 -2.454227 0.447949 -1.161085 15 1 0 -1.929392 2.615602 0.442923 16 1 0 -2.878774 1.439476 -1.077136 17 1 0 -0.693088 2.655706 1.751678 18 1 0 -2.907634 -0.142189 -1.944627 19 8 0 1.833603 1.512601 -0.615864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.740457 0.000000 3 C 1.403138 2.416181 0.000000 4 H 2.167746 3.402841 1.084154 0.000000 5 C 2.399093 1.395389 1.400980 2.168027 0.000000 6 H 3.390205 2.160890 2.161116 2.500494 1.090539 7 H 3.827529 1.090422 3.405440 4.307025 2.158794 8 H 1.092335 3.820439 2.173216 2.513885 3.393217 9 C 2.508476 1.479521 2.883757 3.963291 2.480757 10 C 1.489565 2.502888 2.493026 3.460503 2.866922 11 O 1.867405 2.847946 2.465377 3.146773 2.883883 12 S 2.916450 2.298577 3.128756 3.942770 2.828422 13 C 3.772785 2.463235 4.203755 5.274972 3.663634 14 C 2.462262 3.769934 3.661301 4.501061 4.183005 15 H 4.232211 3.468668 4.902454 5.954902 4.576478 16 H 3.470825 4.232217 4.577053 5.475912 4.885232 17 H 4.642382 2.732533 4.853998 5.907819 4.035597 18 H 2.728251 4.638506 4.025597 4.675388 4.829629 19 O 3.999577 2.973971 4.398314 5.300447 3.937578 6 7 8 9 10 6 H 0.000000 7 H 2.491157 0.000000 8 H 4.298853 4.902158 0.000000 9 C 3.452186 2.191241 3.488220 0.000000 10 C 3.952321 3.479711 2.214144 1.486882 0.000000 11 O 3.737606 3.707555 2.262771 2.934590 2.480561 12 S 3.526345 2.781730 3.616141 2.724023 3.037675 13 C 4.509720 2.670272 4.669578 1.341181 2.490067 14 C 5.259309 4.663364 2.692108 2.499163 1.339537 15 H 5.483405 3.748963 4.967736 2.137981 2.778495 16 H 5.942339 4.959743 3.771894 2.789765 2.135006 17 H 4.691879 2.486278 5.607026 2.134125 3.488220 18 H 5.887592 5.603233 2.510675 3.496758 2.136035 19 O 4.622487 3.105595 4.680713 3.047721 3.638090 11 12 13 14 15 11 O 0.000000 12 S 1.483772 0.000000 13 C 4.078071 3.631971 0.000000 14 C 3.424893 4.104057 2.977137 0.000000 15 H 4.640029 4.379121 1.079436 2.747183 0.000000 16 H 4.256854 4.684678 2.747952 1.081857 2.143637 17 H 4.770375 4.026767 1.079965 4.057092 1.800805 18 H 3.773506 4.737791 4.057680 1.080638 3.776608 19 O 2.644846 1.428007 3.439941 4.451543 4.061745 16 17 18 19 16 H 0.000000 17 H 3.776060 0.000000 18 H 1.804173 5.137617 0.000000 19 O 4.735463 3.646383 5.194542 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): 1.2978588 1.1073732 0.9394803 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 349.8886425869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= 0.018475 0.004399 -0.014416 Rot= 0.999996 -0.000925 -0.002613 -0.000952 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907860327129E-02 A.U. after 19 cycles NFock= 18 Conv=0.50D-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=9.32D-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=9.11D-06 Max=9.52D-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=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=6.87D-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 0.005355031 0.002575921 -0.003269310 2 6 0.002869189 0.001048160 -0.003506209 3 6 0.001044604 0.000014569 0.001269094 4 1 -0.000316219 0.000080859 0.000072546 5 6 -0.000258195 -0.001369149 -0.000537663 6 1 -0.000277915 0.000107669 0.000122557 7 1 0.000059742 -0.000024526 -0.000092489 8 1 0.000171464 0.000034171 -0.000101472 9 6 0.000022741 0.000193293 0.000049909 10 6 0.000023237 0.000348571 -0.000212307 11 8 -0.006073523 -0.002674260 0.001573029 12 16 -0.001621192 -0.000034626 0.004312934 13 6 -0.000118742 0.000009628 0.000183020 14 6 -0.000152758 -0.000216228 0.000118583 15 1 -0.000038350 -0.000007246 0.000048204 16 1 -0.000086179 -0.000064962 0.000067609 17 1 0.000011440 0.000006474 -0.000000185 18 1 0.000028459 -0.000001888 -0.000020035 19 8 -0.000642832 -0.000026429 -0.000077816 ------------------------------------------------------------------- Cartesian Forces: Max 0.006073523 RMS 0.001574754 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 = 0.000006544 at pt 43 Maximum DWI gradient std dev = 0.036831915 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.30507 # 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 -0.904378 -1.368696 -0.545466 2 6 0 0.247665 0.105736 1.442810 3 6 0 -0.434893 -2.051571 0.602026 4 1 0 -0.410377 -3.134781 0.625210 5 6 0 0.166850 -1.288628 1.597352 6 1 0 0.675050 -1.774432 2.430840 7 1 0 0.782331 0.699462 2.184912 8 1 0 -1.216875 -1.931479 -1.429093 9 6 0 -0.823312 0.804729 0.698936 10 6 0 -1.466388 0.002326 -0.374998 11 8 0 0.707726 -0.828080 -1.185586 12 16 0 1.565443 0.123570 -0.407471 13 6 0 -1.165103 2.071372 0.976265 14 6 0 -2.455082 0.447157 -1.160765 15 1 0 -1.931301 2.615357 0.445360 16 1 0 -2.883521 1.437010 -1.073518 17 1 0 -0.692427 2.656114 1.751409 18 1 0 -2.906264 -0.142238 -1.946169 19 8 0 1.831567 1.512783 -0.616148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.730274 0.000000 3 C 1.415441 2.413873 0.000000 4 H 2.175678 3.406236 1.083735 0.000000 5 C 2.397001 1.405229 1.390989 2.164840 0.000000 6 H 3.393761 2.166540 2.157160 2.507788 1.090401 7 H 3.818014 1.090455 3.399316 4.307742 2.162532 8 H 1.093241 3.813522 2.179762 2.513669 3.389295 9 C 2.505771 1.479504 2.884218 3.961779 2.483892 10 C 1.491515 2.500620 2.497409 3.457892 2.867786 11 O 1.816837 2.827036 2.449095 3.138472 2.872176 12 S 2.888930 2.271650 3.122766 3.948056 2.823062 13 C 3.770638 2.465219 4.203798 5.272274 3.667349 14 C 2.465887 3.768291 3.665002 4.494531 4.182666 15 H 4.231901 3.470014 4.903469 5.950600 4.579348 16 H 3.473878 4.231846 4.579675 5.468399 4.885429 17 H 4.638928 2.735587 4.852804 5.906127 4.040184 18 H 2.733810 4.636156 4.030698 4.668700 4.828539 19 O 3.974080 2.954291 4.396068 5.307272 3.939388 6 7 8 9 10 6 H 0.000000 7 H 2.488401 0.000000 8 H 4.301526 4.896908 0.000000 9 C 3.449153 2.190273 3.488587 0.000000 10 C 3.951626 3.477912 2.216524 1.486853 0.000000 11 O 3.738340 3.701243 2.231788 2.926015 2.464427 12 S 3.528628 2.768639 3.606693 2.719239 3.034428 13 C 4.504682 2.671229 4.670251 1.340938 2.489504 14 C 5.256692 4.662409 2.695008 2.499804 1.338963 15 H 5.477723 3.749733 4.969678 2.137829 2.777960 16 H 5.937787 4.959820 3.775032 2.790310 2.134130 17 H 4.686295 2.488237 5.606840 2.133648 3.487580 18 H 5.886262 5.601787 2.514516 3.497430 2.136052 19 O 4.628980 3.099730 4.670848 3.046173 3.635402 11 12 13 14 15 11 O 0.000000 12 S 1.498926 0.000000 13 C 4.072825 3.628297 0.000000 14 C 3.410308 4.103265 2.978089 0.000000 15 H 4.634836 4.377618 1.079277 2.748650 0.000000 16 H 4.247381 4.686366 2.748996 1.082119 2.145277 17 H 4.767176 4.021507 1.079905 4.057980 1.800620 18 H 3.756300 4.736498 4.058611 1.080653 3.778134 19 O 2.658367 1.429784 3.439162 4.450565 4.062222 16 17 18 19 16 H 0.000000 17 H 3.777210 0.000000 18 H 1.804456 5.138475 0.000000 19 O 4.737825 3.644595 5.191830 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): 1.2995911 1.1124515 0.9420050 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 350.1664950708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000199 0.000030 0.000089 Rot= 1.000000 0.000020 0.000043 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.754786374858E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-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=8.60D-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=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-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=7.02D-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 0.012119496 0.005478435 -0.006913058 2 6 0.006399255 0.001870028 -0.007840411 3 6 0.002050247 0.000092615 0.002278935 4 1 -0.000725859 0.000101667 0.000169624 5 6 -0.000408837 -0.002484995 -0.000962568 6 1 -0.000598729 0.000213245 0.000353283 7 1 0.000147046 -0.000057389 -0.000227061 8 1 0.000438150 0.000117872 -0.000188250 9 6 -0.000118459 0.000390423 0.000135770 10 6 0.000029914 0.000799729 -0.000347693 11 8 -0.013461292 -0.005890552 0.003346598 12 16 -0.003604605 -0.000312446 0.009626551 13 6 -0.000277645 0.000077826 0.000379214 14 6 -0.000399769 -0.000409813 0.000202693 15 1 -0.000088016 -0.000009572 0.000098447 16 1 -0.000197313 -0.000120211 0.000147540 17 1 0.000031224 0.000022492 -0.000008762 18 1 0.000064756 0.000000507 -0.000057697 19 8 -0.001399563 0.000120138 -0.000193156 ------------------------------------------------------------------- Cartesian Forces: Max 0.013461292 RMS 0.003467171 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 = 0.000004244 at pt 70 Maximum DWI gradient std dev = 0.011242862 at pt 14 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 0.61012 # 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 -0.880766 -1.358139 -0.558711 2 6 0 0.260076 0.109139 1.427539 3 6 0 -0.430914 -2.051141 0.606472 4 1 0 -0.427400 -3.134197 0.629277 5 6 0 0.165959 -1.293303 1.595333 6 1 0 0.661976 -1.770336 2.440731 7 1 0 0.785625 0.698399 2.179881 8 1 0 -1.207104 -1.928893 -1.433522 9 6 0 -0.823659 0.805411 0.699245 10 6 0 -1.466383 0.003880 -0.375519 11 8 0 0.688151 -0.836735 -1.180987 12 16 0 1.562885 0.123308 -0.400404 13 6 0 -1.165670 2.071593 0.976975 14 6 0 -2.455914 0.446414 -1.160432 15 1 0 -1.933145 2.615140 0.447654 16 1 0 -2.888066 1.434628 -1.070185 17 1 0 -0.691705 2.656597 1.751083 18 1 0 -2.904872 -0.142257 -1.947659 19 8 0 1.829562 1.513132 -0.616447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.720223 0.000000 3 C 1.428380 2.412141 0.000000 4 H 2.184316 3.410143 1.083302 0.000000 5 C 2.395776 1.415576 1.381456 2.161997 0.000000 6 H 3.398031 2.172673 2.153548 2.515596 1.090088 7 H 3.808687 1.090619 3.393457 4.308665 2.166232 8 H 1.094326 3.806817 2.186090 2.513132 3.385740 9 C 2.503330 1.479759 2.884916 3.960105 2.487351 10 C 1.493855 2.498551 2.501922 3.454943 2.869056 11 O 1.766519 2.807549 2.433536 3.130470 2.861659 12 S 2.862023 2.244747 3.117252 3.953835 2.818005 13 C 3.768629 2.467182 4.204055 5.269364 3.671257 14 C 2.469731 3.766689 3.668835 4.487617 4.182711 15 H 4.231692 3.471373 4.904702 5.946019 4.582503 16 H 3.477127 4.231589 4.582506 5.460515 4.886069 17 H 4.635623 2.738633 4.851901 5.904372 4.044942 18 H 2.739444 4.633795 4.035826 4.661563 4.827805 19 O 3.948849 2.934682 4.394237 5.314449 3.941525 6 7 8 9 10 6 H 0.000000 7 H 2.485555 0.000000 8 H 4.304467 4.891862 0.000000 9 C 3.445919 2.189413 3.488860 0.000000 10 C 3.950825 3.476200 2.218605 1.486830 0.000000 11 O 3.740206 3.696156 2.201948 2.918473 2.448965 12 S 3.531228 2.755491 3.598847 2.714790 3.031724 13 C 4.499255 2.672115 4.670771 1.340643 2.488997 14 C 5.253912 4.661412 2.697441 2.500306 1.338318 15 H 5.471692 3.750496 4.971338 2.137610 2.777438 16 H 5.933054 4.959937 3.777688 2.790802 2.133257 17 H 4.680364 2.490163 5.606609 2.133229 3.487043 18 H 5.884812 5.600273 2.517702 3.497946 2.135938 19 O 4.635812 3.094033 4.662240 3.044913 3.633062 11 12 13 14 15 11 O 0.000000 12 S 1.515306 0.000000 13 C 4.068393 3.624638 0.000000 14 C 3.395885 4.102778 2.979001 0.000000 15 H 4.630237 4.376146 1.079186 2.750018 0.000000 16 H 4.238006 4.688191 2.750134 1.082344 2.146932 17 H 4.764914 4.016171 1.079868 4.058849 1.800505 18 H 3.738970 4.735544 4.059488 1.080659 3.779553 19 O 2.672713 1.431573 3.438355 4.449619 4.062597 16 17 18 19 16 H 0.000000 17 H 3.778460 0.000000 18 H 1.804664 5.139298 0.000000 19 O 4.740048 3.642733 5.189153 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): 1.3010901 1.1172225 0.9443179 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 350.4240054412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000227 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.484006429531E-02 A.U. after 16 cycles NFock= 15 Conv=0.50D-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=9.63D-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 0.018847980 0.008382140 -0.010465117 2 6 0.009977835 0.002684141 -0.012254205 3 6 0.002945337 0.000104827 0.003176830 4 1 -0.001178943 0.000127324 0.000264841 5 6 -0.000444170 -0.003513350 -0.001215036 6 1 -0.000946862 0.000337542 0.000617983 7 1 0.000238662 -0.000079930 -0.000360166 8 1 0.000614341 0.000180762 -0.000244795 9 6 -0.000356069 0.000574891 0.000215418 10 6 -0.000052738 0.001202484 -0.000429073 11 8 -0.020856234 -0.009391887 0.004431303 12 16 -0.005234356 -0.000407565 0.015453025 13 6 -0.000429598 0.000142597 0.000596449 14 6 -0.000662512 -0.000590456 0.000300366 15 1 -0.000137564 -0.000014125 0.000150716 16 1 -0.000304035 -0.000178540 0.000218410 17 1 0.000054928 0.000041447 -0.000020433 18 1 0.000102846 0.000003318 -0.000094204 19 8 -0.002178850 0.000394380 -0.000342311 ------------------------------------------------------------------- Cartesian Forces: Max 0.020856234 RMS 0.005374241 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 = 0.000004331 at pt 26 Maximum DWI gradient std dev = 0.006971446 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 0.91520 # 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 -0.857225 -1.347644 -0.571765 2 6 0 0.272622 0.112499 1.412111 3 6 0 -0.427206 -2.050857 0.610556 4 1 0 -0.445308 -3.133333 0.633298 5 6 0 0.165338 -1.297703 1.593710 6 1 0 0.648177 -1.765723 2.451096 7 1 0 0.789316 0.697429 2.174429 8 1 0 -1.198504 -1.926381 -1.437232 9 6 0 -0.824156 0.806099 0.699504 10 6 0 -1.466479 0.005367 -0.375998 11 8 0 0.668610 -0.845637 -1.177173 12 16 0 1.560489 0.123120 -0.393000 13 6 0 -1.166215 2.071792 0.977743 14 6 0 -2.456767 0.445672 -1.160055 15 1 0 -1.935136 2.614849 0.450032 16 1 0 -2.892682 1.432147 -1.066941 17 1 0 -0.690855 2.657194 1.750679 18 1 0 -2.903357 -0.142267 -1.949164 19 8 0 1.827487 1.513574 -0.616796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710043 0.000000 3 C 1.441287 2.410883 0.000000 4 H 2.193293 3.414293 1.082866 0.000000 5 C 2.395289 1.425889 1.372931 2.159819 0.000000 6 H 3.402750 2.179047 2.150659 2.523976 1.089626 7 H 3.799342 1.090984 3.388023 4.309770 2.169593 8 H 1.095647 3.800000 2.191765 2.512197 3.382590 9 C 2.501165 1.480477 2.885772 3.958161 2.490921 10 C 1.496714 2.496654 2.506279 3.451508 2.870639 11 O 1.716596 2.789125 2.418542 3.122846 2.852270 12 S 2.835567 2.217462 3.111950 3.959923 2.812864 13 C 3.766828 2.469364 4.204426 5.266088 3.675044 14 C 2.473985 3.765183 3.672443 4.480107 4.183063 15 H 4.231703 3.472973 4.905958 5.940940 4.585635 16 H 3.480736 4.231586 4.585181 5.451978 4.886986 17 H 4.632510 2.741968 4.851302 5.902460 4.049557 18 H 2.745327 4.631406 4.040570 4.653772 4.827409 19 O 3.923809 2.914975 4.392631 5.321849 3.943648 6 7 8 9 10 6 H 0.000000 7 H 2.482656 0.000000 8 H 4.307567 4.886707 0.000000 9 C 3.442398 2.188723 3.488872 0.000000 10 C 3.949808 3.474513 2.220288 1.486760 0.000000 11 O 3.743168 3.691728 2.172959 2.911786 2.434070 12 S 3.533966 2.741574 3.592063 2.710454 3.029305 13 C 4.493251 2.673019 4.671032 1.340299 2.488552 14 C 5.250842 4.660388 2.699386 2.500657 1.337641 15 H 5.465086 3.751357 4.972641 2.137308 2.776934 16 H 5.927953 4.960181 3.779824 2.791247 2.132407 17 H 4.673947 2.492217 5.606215 2.132906 3.486623 18 H 5.883136 5.598656 2.520250 3.498273 2.135712 19 O 4.642900 3.087852 4.654356 3.043744 3.630825 11 12 13 14 15 11 O 0.000000 12 S 1.532601 0.000000 13 C 4.064682 3.620936 0.000000 14 C 3.381679 4.102530 2.979929 0.000000 15 H 4.626257 4.374792 1.079179 2.751329 0.000000 16 H 4.228860 4.690254 2.751467 1.082509 2.148694 17 H 4.763432 4.010666 1.079858 4.059760 1.800475 18 H 3.721511 4.734765 4.060358 1.080652 3.780911 19 O 2.687545 1.433435 3.437501 4.448638 4.063036 16 17 18 19 16 H 0.000000 17 H 3.779916 0.000000 18 H 1.804775 5.140135 0.000000 19 O 4.742285 3.640721 5.186319 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): 1.3024880 1.1217717 0.9464903 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 350.6705818130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000252 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106906160903E-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=9.06D-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=5.39D-07 Max=6.17D-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 0.024141691 0.010623282 -0.013144144 2 6 0.013069176 0.003277815 -0.016025039 3 6 0.003468375 0.000081609 0.003601354 4 1 -0.001598232 0.000174560 0.000336430 5 6 -0.000297808 -0.004066420 -0.001210468 6 1 -0.001271500 0.000472265 0.000858648 7 1 0.000358142 -0.000087780 -0.000516435 8 1 0.000707194 0.000232667 -0.000264834 9 6 -0.000572085 0.000742800 0.000190707 10 6 -0.000099690 0.001497429 -0.000510041 11 8 -0.026653126 -0.012287335 0.004641752 12 16 -0.006462349 -0.000460620 0.020970608 13 6 -0.000545150 0.000172944 0.000851838 14 6 -0.000911210 -0.000775755 0.000424684 15 1 -0.000194355 -0.000028964 0.000212919 16 1 -0.000409471 -0.000239637 0.000282623 17 1 0.000083703 0.000062303 -0.000035573 18 1 0.000144437 0.000003112 -0.000127958 19 8 -0.002957742 0.000605723 -0.000537070 ------------------------------------------------------------------- Cartesian Forces: Max 0.026653126 RMS 0.006929191 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 = 0.000008482 at pt 27 Maximum DWI gradient std dev = 0.005790195 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.22028 # 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 -0.833843 -1.337335 -0.584478 2 6 0 0.285511 0.115701 1.396318 3 6 0 -0.423860 -2.050624 0.614083 4 1 0 -0.464291 -3.132029 0.637259 5 6 0 0.165025 -1.301597 1.592461 6 1 0 0.633478 -1.760411 2.461974 7 1 0 0.793876 0.696625 2.168069 8 1 0 -1.190800 -1.923810 -1.440351 9 6 0 -0.824718 0.806822 0.699629 10 6 0 -1.466566 0.006811 -0.376490 11 8 0 0.649264 -0.854628 -1.174160 12 16 0 1.558146 0.122937 -0.385102 13 6 0 -1.166748 2.071952 0.978634 14 6 0 -2.457680 0.444876 -1.159609 15 1 0 -1.937473 2.614375 0.452747 16 1 0 -2.897638 1.429391 -1.063583 17 1 0 -0.689805 2.657922 1.750177 18 1 0 -2.901629 -0.142299 -1.950746 19 8 0 1.825235 1.514024 -0.617234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.699596 0.000000 3 C 1.453759 2.409992 0.000000 4 H 2.202302 3.418497 1.082409 0.000000 5 C 2.395429 1.435869 1.365669 2.158456 0.000000 6 H 3.407770 2.185521 2.148695 2.532986 1.089042 7 H 3.789852 1.091562 3.383065 4.311027 2.172480 8 H 1.097219 3.792860 2.196583 2.510790 3.379846 9 C 2.499285 1.481767 2.886694 3.955799 2.494428 10 C 1.500109 2.494891 2.510281 3.447399 2.872419 11 O 1.667435 2.771499 2.404124 3.115734 2.844022 12 S 2.809583 2.189317 3.106620 3.966141 2.807283 13 C 3.765287 2.471929 4.204808 5.262262 3.678482 14 C 2.478689 3.763803 3.675585 4.471754 4.183616 15 H 4.232004 3.474962 4.907064 5.935105 4.588495 16 H 3.484762 4.231942 4.587445 5.442480 4.888023 17 H 4.629627 2.745787 4.850963 5.900252 4.053813 18 H 2.751461 4.628959 4.044675 4.645091 4.827283 19 O 3.898977 2.894900 4.391046 5.329305 3.945474 6 7 8 9 10 6 H 0.000000 7 H 2.479745 0.000000 8 H 4.310781 4.881220 0.000000 9 C 3.438442 2.188220 3.488536 0.000000 10 C 3.948435 3.472783 2.221519 1.486613 0.000000 11 O 3.747287 3.687519 2.144724 2.905878 2.419730 12 S 3.536644 2.726153 3.586004 2.705990 3.026953 13 C 4.486437 2.674009 4.670993 1.339918 2.488184 14 C 5.247325 4.659338 2.700829 2.500867 1.336968 15 H 5.457613 3.752381 4.973577 2.136919 2.776469 16 H 5.922261 4.960624 3.781430 2.791685 2.131619 17 H 4.666841 2.494519 5.605599 2.132704 3.486325 18 H 5.881103 5.596891 2.522146 3.498411 2.135398 19 O 4.650132 3.080544 4.646794 3.042452 3.628444 11 12 13 14 15 11 O 0.000000 12 S 1.550585 0.000000 13 C 4.061686 3.617109 0.000000 14 C 3.367792 4.102483 2.980933 0.000000 15 H 4.622989 4.373627 1.079258 2.752642 0.000000 16 H 4.220129 4.692672 2.753092 1.082615 2.150665 17 H 4.762653 4.004853 1.079868 4.060765 1.800527 18 H 3.703963 4.734046 4.061279 1.080631 3.782279 19 O 2.702515 1.435390 3.436573 4.447539 4.063693 16 17 18 19 16 H 0.000000 17 H 3.781675 0.000000 18 H 1.804796 5.141036 0.000000 19 O 4.744673 3.638483 5.183137 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): 1.3039056 1.1261657 0.9485792 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 350.9133554613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345598891647E-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=4.85D-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=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.67D-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=5.08D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.78D-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 0.026966364 0.011732557 -0.014405170 2 6 0.015326160 0.003493684 -0.018726488 3 6 0.003514653 0.000121933 0.003436551 4 1 -0.001923373 0.000244475 0.000376357 5 6 -0.000005399 -0.003951912 -0.001030228 6 1 -0.001530293 0.000606990 0.001032126 7 1 0.000509397 -0.000076672 -0.000694470 8 1 0.000720338 0.000269964 -0.000253931 9 6 -0.000661158 0.000881657 0.000024753 10 6 -0.000038603 0.001659455 -0.000608028 11 8 -0.029646083 -0.013901011 0.003930255 12 16 -0.007300358 -0.000610888 0.025561552 13 6 -0.000615085 0.000149318 0.001144058 14 6 -0.001132367 -0.000973324 0.000569527 15 1 -0.000260197 -0.000057219 0.000289799 16 1 -0.000510439 -0.000302731 0.000341584 17 1 0.000116971 0.000081969 -0.000052861 18 1 0.000186715 -0.000001460 -0.000157058 19 8 -0.003717242 0.000633214 -0.000778327 ------------------------------------------------------------------- Cartesian Forces: Max 0.029646083 RMS 0.007879390 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 = 0.000010608 at pt 28 Maximum DWI gradient std dev = 0.004919350 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.52535 # 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 -0.810909 -1.327350 -0.596711 2 6 0 0.299002 0.118697 1.379855 3 6 0 -0.420917 -2.050326 0.616986 4 1 0 -0.484605 -3.130099 0.641207 5 6 0 0.165025 -1.304836 1.591493 6 1 0 0.617644 -1.754162 2.473412 7 1 0 0.799761 0.696069 2.160311 8 1 0 -1.183887 -1.921142 -1.442981 9 6 0 -0.825241 0.807603 0.699545 10 6 0 -1.466552 0.008234 -0.377042 11 8 0 0.630395 -0.863529 -1.172081 12 16 0 1.555765 0.122697 -0.376491 13 6 0 -1.167280 2.072046 0.979721 14 6 0 -2.458699 0.443964 -1.159064 15 1 0 -1.940371 2.613597 0.456104 16 1 0 -2.903205 1.426184 -1.059905 17 1 0 -0.688468 2.658787 1.749552 18 1 0 -2.899612 -0.142397 -1.952466 19 8 0 1.822667 1.514386 -0.617806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.688822 0.000000 3 C 1.465554 2.409339 0.000000 4 H 2.211067 3.422619 1.081921 0.000000 5 C 2.396078 1.445402 1.359686 2.157927 0.000000 6 H 3.413002 2.192031 2.147705 2.542662 1.088365 7 H 3.780165 1.092350 3.378548 4.312404 2.174871 8 H 1.099033 3.785274 2.200517 2.508867 3.377488 9 C 2.497700 1.483690 2.887568 3.952838 2.497718 10 C 1.503963 2.493205 2.513785 3.442410 2.874252 11 O 1.619733 2.754445 2.390503 3.109433 2.837016 12 S 2.784291 2.159681 3.101016 3.972342 2.800887 13 C 3.764044 2.475007 4.205067 5.257656 3.681390 14 C 2.483748 3.762555 3.678096 4.462281 4.184231 15 H 4.232631 3.477447 4.907831 5.928201 4.590852 16 H 3.489155 4.232739 4.589100 5.431678 4.889009 17 H 4.627011 2.750241 4.850777 5.897558 4.057553 18 H 2.757692 4.626409 4.047988 4.635273 4.827308 19 O 3.874485 2.874048 4.389254 5.336653 3.946744 6 7 8 9 10 6 H 0.000000 7 H 2.476858 0.000000 8 H 4.314108 4.875280 0.000000 9 C 3.433826 2.187901 3.487849 0.000000 10 C 3.946517 3.470944 2.222299 1.486375 0.000000 11 O 3.752733 3.683186 2.117439 2.900783 2.406085 12 S 3.539014 2.708442 3.580554 2.701137 3.024484 13 C 4.478496 2.675137 4.670686 1.339517 2.487909 14 C 5.243140 4.658258 2.701755 2.500968 1.336329 15 H 5.448880 3.753607 4.974198 2.136445 2.776069 16 H 5.915683 4.961332 3.782511 2.792175 2.130928 17 H 4.658757 2.497161 5.604770 2.132629 3.486151 18 H 5.878543 5.594936 2.523335 3.498381 2.135019 19 O 4.657372 3.071467 4.639303 3.040785 3.625662 11 12 13 14 15 11 O 0.000000 12 S 1.569049 0.000000 13 C 4.059494 3.613066 0.000000 14 C 3.354431 4.102628 2.982083 0.000000 15 H 4.620631 4.372730 1.079409 2.754041 0.000000 16 H 4.212090 4.695588 2.755113 1.082670 2.152971 17 H 4.762567 3.998549 1.079891 4.061921 1.800642 18 H 3.686459 4.733324 4.062321 1.080606 3.783762 19 O 2.717207 1.437452 3.435529 4.446218 4.064727 16 17 18 19 16 H 0.000000 17 H 3.783837 0.000000 18 H 1.804750 5.142054 0.000000 19 O 4.747325 3.635909 5.179398 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): 1.3054664 1.1304546 0.9506284 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 351.1574130525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.831768032430E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-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=3.86D-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=2.10D-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 0.026757009 0.011526340 -0.014096992 2 6 0.016595920 0.003343006 -0.020211496 3 6 0.003131730 0.000289779 0.002836826 4 1 -0.002117667 0.000331082 0.000389284 5 6 0.000338926 -0.003233106 -0.000828540 6 1 -0.001696080 0.000732271 0.001112579 7 1 0.000677181 -0.000047097 -0.000876097 8 1 0.000655775 0.000282905 -0.000219673 9 6 -0.000551844 0.000979371 -0.000267544 10 6 0.000131767 0.001690625 -0.000714669 11 8 -0.029249753 -0.013922587 0.002328106 12 16 -0.007709429 -0.000902974 0.028892825 13 6 -0.000641121 0.000060275 0.001461480 14 6 -0.001320193 -0.001181800 0.000721176 15 1 -0.000332277 -0.000097879 0.000381784 16 1 -0.000598911 -0.000363859 0.000393212 17 1 0.000152937 0.000096084 -0.000069570 18 1 0.000223292 -0.000011087 -0.000178218 19 8 -0.004447261 0.000428650 -0.001054473 ------------------------------------------------------------------- Cartesian Forces: Max 0.029249753 RMS 0.008128237 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 = 0.000011148 at pt 19 Maximum DWI gradient std dev = 0.004633283 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.83039 # 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 -0.788983 -1.317889 -0.608295 2 6 0 0.313426 0.121495 1.362304 3 6 0 -0.418418 -2.049821 0.619286 4 1 0 -0.506585 -3.127319 0.645291 5 6 0 0.165325 -1.307291 1.590660 6 1 0 0.600361 -1.746623 2.485453 7 1 0 0.807477 0.695865 2.150611 8 1 0 -1.177864 -1.918434 -1.445186 9 6 0 -0.825589 0.808469 0.699161 10 6 0 -1.466363 0.009659 -0.377697 11 8 0 0.612477 -0.872111 -1.171238 12 16 0 1.553283 0.122334 -0.366853 13 6 0 -1.167827 2.072029 0.981111 14 6 0 -2.459886 0.442854 -1.158378 15 1 0 -1.944106 2.612351 0.460517 16 1 0 -2.909682 1.422318 -1.055690 17 1 0 -0.686721 2.659782 1.748775 18 1 0 -2.897239 -0.142622 -1.954372 19 8 0 1.819585 1.514553 -0.618576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.677759 0.000000 3 C 1.476481 2.408793 0.000000 4 H 2.219293 3.426560 1.081411 0.000000 5 C 2.397126 1.454479 1.354871 2.158168 0.000000 6 H 3.418386 2.198559 2.147655 2.553008 1.087623 7 H 3.770338 1.093350 3.374398 4.313870 2.176818 8 H 1.101031 3.777202 2.203648 2.506414 3.375501 9 C 2.496433 1.486286 2.888251 3.949062 2.500624 10 C 1.508112 2.491538 2.516669 3.436321 2.875968 11 O 1.574711 2.737795 2.378176 3.104519 2.831502 12 S 2.760208 2.127729 3.094888 3.978409 2.793226 13 C 3.763148 2.478709 4.205019 5.251974 3.683564 14 C 2.488920 3.761431 3.679825 4.451375 4.184727 15 H 4.233610 3.480522 4.908032 5.919832 4.592441 16 H 3.493746 4.234059 4.589956 5.419170 4.889744 17 H 4.624727 2.755459 4.850577 5.894121 4.060621 18 H 2.763679 4.623685 4.050392 4.624055 4.827318 19 O 3.850644 2.851844 4.386995 5.343725 3.947163 6 7 8 9 10 6 H 0.000000 7 H 2.474017 0.000000 8 H 4.317584 4.868869 0.000000 9 C 3.428216 2.187759 3.486878 0.000000 10 C 3.943793 3.468943 2.222680 1.486039 0.000000 11 O 3.759828 3.678485 2.091689 2.896683 2.393491 12 S 3.540722 2.687525 3.575850 2.695589 3.021767 13 C 4.468964 2.676450 4.670205 1.339107 2.487741 14 C 5.237979 4.657153 2.702132 2.501010 1.335742 15 H 5.438320 3.755069 4.974620 2.135889 2.775761 16 H 5.907816 4.962396 3.783057 2.792805 2.130364 17 H 4.649266 2.500214 5.603809 2.132682 3.486098 18 H 5.875208 5.592751 2.523693 3.498220 2.134595 19 O 4.664415 3.059904 4.631780 3.038409 3.622180 11 12 13 14 15 11 O 0.000000 12 S 1.587789 0.000000 13 C 4.058331 3.608706 0.000000 14 C 3.341963 4.103020 2.983461 0.000000 15 H 4.619547 4.372237 1.079618 2.755642 0.000000 16 H 4.205159 4.699204 2.757670 1.082687 2.155783 17 H 4.763262 3.991509 1.079919 4.063302 1.800799 18 H 3.669272 4.732606 4.063570 1.080586 3.785502 19 O 2.731064 1.439637 3.434299 4.444525 4.066322 16 17 18 19 16 H 0.000000 17 H 3.786542 0.000000 18 H 1.804666 5.143263 0.000000 19 O 4.750321 3.632833 5.174844 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): 1.3073052 1.1346624 0.9526683 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 351.4051043970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000337 0.000077 0.000117 Rot= 1.000000 0.000048 0.000031 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130819505671E-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=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-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=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023466201 0.010058021 -0.012381089 2 6 0.016824671 0.002938205 -0.020458893 3 6 0.002419144 0.000590955 0.002055809 4 1 -0.002160415 0.000422733 0.000388102 5 6 0.000641387 -0.002091595 -0.000738982 6 1 -0.001750280 0.000838442 0.001086821 7 1 0.000834235 -0.000002887 -0.001031541 8 1 0.000518434 0.000261692 -0.000170164 9 6 -0.000213856 0.001031863 -0.000652447 10 6 0.000359341 0.001609630 -0.000809074 11 8 -0.025487141 -0.012359058 -0.000028077 12 16 -0.007576051 -0.001323783 0.030785152 13 6 -0.000627647 -0.000101163 0.001789738 14 6 -0.001474588 -0.001388207 0.000865662 15 1 -0.000404450 -0.000148002 0.000485921 16 1 -0.000663239 -0.000416073 0.000430935 17 1 0.000188924 0.000100225 -0.000082417 18 1 0.000245463 -0.000026198 -0.000186415 19 8 -0.005140135 0.000005199 -0.001349042 ------------------------------------------------------------------- Cartesian Forces: Max 0.030785152 RMS 0.007718072 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= -0.0008680402 Current lowest Hessian eigenvalue = 0.0001211901 Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010574 at pt 19 Maximum DWI gradient std dev = 0.005030055 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30494 NET REACTION COORDINATE UP TO THIS POINT = 2.13533 # 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 -0.769045 -1.309301 -0.618974 2 6 0 0.329139 0.124139 1.343198 3 6 0 -0.416472 -2.048925 0.621047 4 1 0 -0.530554 -3.123414 0.649808 5 6 0 0.165912 -1.308764 1.589754 6 1 0 0.581352 -1.737303 2.498044 7 1 0 0.817591 0.696168 2.138377 8 1 0 -1.173076 -1.915867 -1.446982 9 6 0 -0.825550 0.809465 0.698334 10 6 0 -1.465938 0.011110 -0.378501 11 8 0 0.596313 -0.880017 -1.172159 12 16 0 1.550698 0.121757 -0.355767 13 6 0 -1.168400 2.071817 0.982965 14 6 0 -2.461337 0.441438 -1.157487 15 1 0 -1.949068 2.610389 0.466607 16 1 0 -2.917399 1.417550 -1.050720 17 1 0 -0.684376 2.660870 1.747831 18 1 0 -2.894487 -0.143080 -1.956474 19 8 0 1.815689 1.514374 -0.619644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.666622 0.000000 3 C 1.486271 2.408245 0.000000 4 H 2.226587 3.430227 1.080910 0.000000 5 C 2.398462 1.463094 1.351074 2.159054 0.000000 6 H 3.423822 2.205050 2.148459 2.563905 1.086843 7 H 3.760625 1.094583 3.370570 4.315384 2.178400 8 H 1.103069 3.768737 2.206105 2.503505 3.373904 9 C 2.495528 1.489574 2.888548 3.944225 2.502902 10 C 1.512274 2.489845 2.518774 3.428936 2.877330 11 O 1.534438 2.721532 2.368051 3.101970 2.827938 12 S 2.738322 2.092533 3.088006 3.984209 2.783716 13 C 3.762665 2.483112 4.204391 5.244832 3.684686 14 C 2.493780 3.760434 3.680567 4.438740 4.184851 15 H 4.234963 3.484262 4.907333 5.909504 4.592859 16 H 3.498220 4.236008 4.589759 5.404551 4.889958 17 H 4.622898 2.761511 4.850112 5.889588 4.062754 18 H 2.768842 4.620716 4.051719 4.611213 4.827069 19 O 3.828054 2.827603 4.383944 5.350275 3.946304 6 7 8 9 10 6 H 0.000000 7 H 2.471225 0.000000 8 H 4.321242 4.862127 0.000000 9 C 3.421163 2.187801 3.485769 0.000000 10 C 3.939906 3.466769 2.222759 1.485611 0.000000 11 O 3.769026 3.673279 2.068634 2.893923 2.382620 12 S 3.541183 2.662357 3.572339 2.688982 3.018749 13 C 4.457185 2.677975 4.669720 1.338692 2.487696 14 C 5.231422 4.656069 2.701908 2.501062 1.335223 15 H 5.425144 3.756788 4.975035 2.135256 2.775585 16 H 5.898142 4.963958 3.783034 2.793705 2.129951 17 H 4.637760 2.503694 5.602872 2.132856 3.486166 18 H 5.870753 5.590320 2.523016 3.497977 2.134134 19 O 4.670865 3.045052 4.624258 3.034816 3.617600 11 12 13 14 15 11 O 0.000000 12 S 1.606518 0.000000 13 C 4.058583 3.603946 0.000000 14 C 3.331018 4.103824 2.985189 0.000000 15 H 4.620330 4.372407 1.079874 2.757616 0.000000 16 H 4.199968 4.703820 2.760966 1.082675 2.159354 17 H 4.764912 3.983437 1.079945 4.065014 1.800980 18 H 3.652932 4.732026 4.065150 1.080584 3.787708 19 O 2.743222 1.441955 3.432767 4.442232 4.068733 16 17 18 19 16 H 0.000000 17 H 3.790003 0.000000 18 H 1.804572 5.144764 0.000000 19 O 4.753664 3.629010 5.169143 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): 1.3095794 1.1387638 0.9547143 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 351.6548557871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173824415415E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-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=6.07D-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=9.41D-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=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017745449 0.007631085 -0.009696678 2 6 0.015971813 0.002426495 -0.019440669 3 6 0.001474631 0.000984417 0.001319073 4 1 -0.002041116 0.000503103 0.000387509 5 6 0.000834023 -0.000733337 -0.000829821 6 1 -0.001676429 0.000912460 0.000950863 7 1 0.000943117 0.000049992 -0.001120825 8 1 0.000327982 0.000204685 -0.000114032 9 6 0.000336149 0.001044300 -0.001093755 10 6 0.000566628 0.001436365 -0.000871145 11 8 -0.019106509 -0.009523340 -0.002780146 12 16 -0.006726851 -0.001848901 0.031055012 13 6 -0.000578392 -0.000335151 0.002112227 14 6 -0.001600212 -0.001565427 0.000990648 15 1 -0.000467235 -0.000203318 0.000595445 16 1 -0.000689027 -0.000449481 0.000444139 17 1 0.000220948 0.000090320 -0.000087280 18 1 0.000242516 -0.000047112 -0.000174734 19 8 -0.005777488 -0.000577156 -0.001645831 ------------------------------------------------------------------- Cartesian Forces: Max 0.031055012 RMS 0.006825383 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 = 0.000008961 at pt 33 Maximum DWI gradient std dev = 0.005888509 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30470 NET REACTION COORDINATE UP TO THIS POINT = 2.44003 # 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 -0.752527 -1.302121 -0.628383 2 6 0 0.346250 0.126712 1.322365 3 6 0 -0.415332 -2.047392 0.622351 4 1 0 -0.556423 -3.118104 0.655233 5 6 0 0.166755 -1.308918 1.588488 6 1 0 0.560767 -1.725689 2.510755 7 1 0 0.830490 0.697206 2.123261 8 1 0 -1.170063 -1.913751 -1.448359 9 6 0 -0.824806 0.810647 0.696834 10 6 0 -1.465239 0.012587 -0.379508 11 8 0 0.583101 -0.886673 -1.175533 12 16 0 1.548163 0.120822 -0.342852 13 6 0 -1.169007 2.071262 0.985522 14 6 0 -2.463193 0.439589 -1.156304 15 1 0 -1.955747 2.607363 0.475243 16 1 0 -2.926603 1.411667 -1.044861 17 1 0 -0.681196 2.661933 1.746761 18 1 0 -2.891497 -0.143957 -1.958647 19 8 0 1.810553 1.513641 -0.621165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.655992 0.000000 3 C 1.494478 2.407645 0.000000 4 H 2.232469 3.433469 1.080468 0.000000 5 C 2.399926 1.471079 1.348181 2.160348 0.000000 6 H 3.429044 2.211262 2.149961 2.574858 1.086057 7 H 3.751639 1.096078 3.367138 4.316853 2.179692 8 H 1.104892 3.760266 2.208012 2.500424 3.372735 9 C 2.495038 1.493462 2.888183 3.938126 2.504155 10 C 1.516033 2.488150 2.519829 3.420214 2.877984 11 O 1.501956 2.706019 2.361466 3.103143 2.826915 12 S 2.720196 2.053673 3.080273 3.989498 2.771736 13 C 3.762693 2.488120 4.202764 5.235825 3.684216 14 C 2.497726 3.759609 3.680003 4.424321 4.184231 15 H 4.236721 3.488616 4.905229 5.896734 4.591469 16 H 3.502101 4.238684 4.588155 5.387662 4.889272 17 H 4.621702 2.768232 4.848992 5.883522 4.063463 18 H 2.772389 4.617500 4.051667 4.596791 4.826200 19 O 3.807617 2.800904 4.379709 5.355821 3.943536 6 7 8 9 10 6 H 0.000000 7 H 2.468466 0.000000 8 H 4.325011 4.855488 0.000000 9 C 3.412202 2.188051 3.484738 0.000000 10 C 3.934454 3.464524 2.222690 1.485115 0.000000 11 O 3.780630 3.667685 2.050098 2.892898 2.374452 12 S 3.539439 2.632296 3.570767 2.681005 3.015568 13 C 4.442442 2.679639 4.669486 1.338270 2.487811 14 C 5.223034 4.655132 2.701054 2.501223 1.334786 15 H 5.408465 3.758694 4.975743 2.134554 2.775619 16 H 5.886184 4.966206 3.782413 2.795046 2.129719 17 H 4.623569 2.507409 5.602201 2.133127 3.486370 18 H 5.864772 5.587729 2.521091 3.497722 2.133635 19 O 4.675911 3.026377 4.616852 3.029263 3.611423 11 12 13 14 15 11 O 0.000000 12 S 1.624730 0.000000 13 C 4.060717 3.598861 0.000000 14 C 3.322536 4.105398 2.987423 0.000000 15 H 4.623754 4.373734 1.080162 2.760198 0.000000 16 H 4.197317 4.709844 2.765261 1.082638 2.164016 17 H 4.767689 3.974137 1.079970 4.067199 1.801170 18 H 3.638368 4.731963 4.067223 1.080613 3.790674 19 O 2.752357 1.444386 3.430767 4.439016 4.072266 16 17 18 19 16 H 0.000000 17 H 3.794492 0.000000 18 H 1.804496 5.146697 0.000000 19 O 4.757159 3.624149 5.161953 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): 1.3124530 1.1426349 0.9567638 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 351.8995958728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210056244489E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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=8.83D-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=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-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 0.011221594 0.004892278 -0.006801302 2 6 0.014016110 0.001962349 -0.017106535 3 6 0.000419352 0.001403715 0.000765393 4 1 -0.001769881 0.000551600 0.000394206 5 6 0.000874168 0.000611898 -0.001078990 6 1 -0.001465747 0.000933279 0.000719422 7 1 0.000957113 0.000103547 -0.001096038 8 1 0.000134669 0.000127048 -0.000064138 9 6 0.001001531 0.001029323 -0.001544380 10 6 0.000683843 0.001186617 -0.000898399 11 8 -0.011835833 -0.006105629 -0.005204687 12 16 -0.005002593 -0.002466391 0.029454633 13 6 -0.000500508 -0.000620645 0.002402353 14 6 -0.001701254 -0.001676158 0.001086855 15 1 -0.000505725 -0.000256369 0.000696526 16 1 -0.000662606 -0.000452405 0.000422361 17 1 0.000242105 0.000063485 -0.000078684 18 1 0.000203368 -0.000073575 -0.000136153 19 8 -0.006309707 -0.001213965 -0.001932443 ------------------------------------------------------------------- Cartesian Forces: Max 0.029454633 RMS 0.005733446 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 = 0.000006611 at pt 33 Maximum DWI gradient std dev = 0.006678964 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30431 NET REACTION COORDINATE UP TO THIS POINT = 2.74434 # 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 -0.740566 -1.296807 -0.636312 2 6 0 0.364086 0.129370 1.300628 3 6 0 -0.415386 -2.044930 0.623285 4 1 0 -0.583170 -3.111247 0.662050 5 6 0 0.167756 -1.307343 1.586550 6 1 0 0.539798 -1.711686 2.522492 7 1 0 0.845616 0.699238 2.105978 8 1 0 -1.169082 -1.912396 -1.449414 9 6 0 -0.822990 0.812078 0.694376 10 6 0 -1.464276 0.014033 -0.380787 11 8 0 0.573900 -0.891411 -1.181738 12 16 0 1.546148 0.119306 -0.328169 13 6 0 -1.169638 2.070169 0.989064 14 6 0 -2.465624 0.437198 -1.154724 15 1 0 -1.964504 2.602941 0.487329 16 1 0 -2.937176 1.404687 -1.038239 17 1 0 -0.677019 2.662687 1.745791 18 1 0 -2.888786 -0.145537 -1.960468 19 8 0 1.803703 1.512097 -0.623355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.646880 0.000000 3 C 1.500671 2.407063 0.000000 4 H 2.236674 3.436085 1.080133 0.000000 5 C 2.401307 1.477986 1.346094 2.161634 0.000000 6 H 3.433584 2.216600 2.151840 2.584777 1.085309 7 H 3.744372 1.097820 3.364366 4.318119 2.180749 8 H 1.106214 3.752618 2.209458 2.497762 3.371988 9 C 2.494979 1.497592 2.886813 3.930781 2.503896 10 C 1.518997 2.486637 2.519456 3.410459 2.877495 11 O 1.479749 2.692241 2.359534 3.109025 2.828669 12 S 2.707285 2.012549 3.071937 3.993871 2.757071 13 C 3.763307 2.493207 4.199611 5.224745 3.681467 14 C 2.500270 3.759091 3.677737 4.408601 4.182427 15 H 4.238942 3.493184 4.901118 5.881374 4.587498 16 H 3.504955 4.242058 4.584751 5.368984 4.887251 17 H 4.621261 2.774845 4.846662 5.875511 4.062037 18 H 2.773745 4.614271 4.049837 4.581365 4.824269 19 O 3.789910 2.772390 4.373890 5.359547 3.938178 6 7 8 9 10 6 H 0.000000 7 H 2.465677 0.000000 8 H 4.328578 4.849788 0.000000 9 C 3.401263 2.188515 3.484016 0.000000 10 C 3.927270 3.462528 2.222663 1.484620 0.000000 11 O 3.794118 3.662386 2.037657 2.893610 2.369707 12 S 3.534337 2.598487 3.571761 2.671768 3.012723 13 C 4.424478 2.681082 4.669796 1.337834 2.488172 14 C 5.212694 4.654584 2.699714 2.501589 1.334446 15 H 5.387896 3.760437 4.977141 2.133802 2.776022 16 H 5.871962 4.969232 3.781304 2.796948 2.129694 17 H 4.606414 2.510635 5.602039 2.133433 3.486757 18 H 5.857042 5.585282 2.518005 3.497532 2.133093 19 O 4.678310 3.004652 4.609444 3.020920 3.603154 11 12 13 14 15 11 O 0.000000 12 S 1.641766 0.000000 13 C 4.064882 3.593948 0.000000 14 C 3.317324 4.108353 2.990318 0.000000 15 H 4.630310 4.377003 1.080461 2.763675 0.000000 16 H 4.197656 4.717690 2.770742 1.082573 2.170083 17 H 4.771461 3.963908 1.079994 4.069999 1.801365 18 H 3.626699 4.733200 4.069958 1.080680 3.794751 19 O 2.757002 1.446836 3.428134 4.434514 4.077125 16 17 18 19 16 H 0.000000 17 H 3.800223 0.000000 18 H 1.804450 5.149212 0.000000 19 O 4.760210 3.618106 5.153162 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): 1.3160102 1.1460293 0.9588106 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 352.1294210140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000472 0.000112 0.000173 Rot= 1.000000 0.000074 -0.000017 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.239238231504E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-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=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.34D-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 0.006041251 0.002692991 -0.004550952 2 6 0.011113678 0.001666838 -0.013567798 3 6 -0.000542087 0.001779069 0.000410704 4 1 -0.001403191 0.000551597 0.000393213 5 6 0.000743749 0.001672303 -0.001346149 6 1 -0.001143698 0.000874034 0.000447632 7 1 0.000839327 0.000147779 -0.000926896 8 1 0.000010451 0.000059208 -0.000040037 9 6 0.001566771 0.001001695 -0.001920697 10 6 0.000695888 0.000896782 -0.000920568 11 8 -0.005923663 -0.003035938 -0.006417800 12 16 -0.002451348 -0.003148657 0.025871063 13 6 -0.000417592 -0.000892934 0.002614075 14 6 -0.001772270 -0.001695194 0.001151740 15 1 -0.000500404 -0.000293421 0.000764811 16 1 -0.000583109 -0.000418297 0.000367003 17 1 0.000241755 0.000020624 -0.000050447 18 1 0.000124369 -0.000103506 -0.000070281 19 8 -0.006639877 -0.001774975 -0.002208617 ------------------------------------------------------------------- Cartesian Forces: Max 0.025871063 RMS 0.004662010 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 = 0.000004266 at pt 33 Maximum DWI gradient std dev = 0.006757300 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30410 NET REACTION COORDINATE UP TO THIS POINT = 3.04844 # 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 -0.732590 -1.293125 -0.643217 2 6 0 0.381178 0.132403 1.279925 3 6 0 -0.416931 -2.041226 0.623894 4 1 0 -0.609379 -3.102844 0.670322 5 6 0 0.168684 -1.303822 1.583793 6 1 0 0.520318 -1.696017 2.531953 7 1 0 0.860992 0.702477 2.088714 8 1 0 -1.169347 -1.911764 -1.450633 9 6 0 -0.819937 0.813826 0.690717 10 6 0 -1.463060 0.015389 -0.382489 11 8 0 0.568565 -0.893904 -1.190304 12 16 0 1.545460 0.116902 -0.312380 13 6 0 -1.170319 2.068377 0.993872 14 6 0 -2.468833 0.434180 -1.152617 15 1 0 -1.975280 2.597057 0.503442 16 1 0 -2.948661 1.396867 -1.031128 17 1 0 -0.671965 2.662643 1.745492 18 1 0 -2.887333 -0.148191 -1.961181 19 8 0 1.794704 1.509489 -0.626543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.640281 0.000000 3 C 1.504947 2.406661 0.000000 4 H 2.239564 3.437970 1.079918 0.000000 5 C 2.402495 1.483318 1.344662 2.162473 0.000000 6 H 3.437122 2.220372 2.153670 2.592499 1.084653 7 H 3.739704 1.099703 3.362543 4.319062 2.181622 8 H 1.106974 3.746824 2.210555 2.496134 3.371596 9 C 2.495246 1.501392 2.884129 3.922379 2.501877 10 C 1.521110 2.485663 2.517311 3.400082 2.875616 11 O 1.466863 2.681501 2.361962 3.119118 2.832587 12 S 2.699471 1.972620 3.063512 3.996974 2.740336 13 C 3.764488 2.497391 4.194439 5.211608 3.675957 14 C 2.501522 3.759108 3.673409 4.392177 4.179125 15 H 4.241771 3.497190 4.894551 5.863650 4.580458 16 H 3.506779 4.245899 4.579218 5.349258 4.883582 17 H 4.621440 2.779924 4.842459 5.865215 4.057793 18 H 2.773233 4.611579 4.045872 4.565507 4.820950 19 O 3.773876 2.743910 4.366062 5.360512 3.929917 6 7 8 9 10 6 H 0.000000 7 H 2.462781 0.000000 8 H 4.331571 4.845979 0.000000 9 C 3.389063 2.189136 3.483721 0.000000 10 C 3.918759 3.461236 2.222863 1.484210 0.000000 11 O 3.808006 3.658675 2.030800 2.895257 2.367884 12 S 3.525312 2.564498 3.575092 2.662144 3.011049 13 C 4.403931 2.681527 4.670881 1.337374 2.488941 14 C 5.200848 4.654670 2.698321 2.502173 1.334190 15 H 5.364079 3.761244 4.979699 2.133026 2.777094 16 H 5.856218 4.972831 3.780077 2.799313 2.129841 17 H 4.586717 2.511974 5.602482 2.133675 3.487418 18 H 5.847743 5.583478 2.514424 3.497451 2.132506 19 O 4.677117 2.982567 4.601054 3.009230 3.592342 11 12 13 14 15 11 O 0.000000 12 S 1.657348 0.000000 13 C 4.070559 3.590266 0.000000 14 C 3.315270 4.113541 2.994020 0.000000 15 H 4.639690 4.383189 1.080734 2.768422 0.000000 16 H 4.200457 4.727794 2.777418 1.082478 2.177804 17 H 4.775650 3.953810 1.080019 4.073551 1.801560 18 H 3.618503 4.736926 4.073530 1.080774 3.800340 19 O 2.756364 1.449178 3.424831 4.428408 4.083191 16 17 18 19 16 H 0.000000 17 H 3.807250 0.000000 18 H 1.804428 5.152481 0.000000 19 O 4.761920 3.611201 5.143018 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): 1.3201907 1.1486719 0.9608952 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 352.3413934932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262034649729E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.09D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-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=6.63D-08 Max=4.79D-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 0.003162298 0.001472902 -0.003237199 2 6 0.007733156 0.001534694 -0.009325192 3 6 -0.001173787 0.002046437 0.000157529 4 1 -0.001028595 0.000509358 0.000351900 5 6 0.000453276 0.002223988 -0.001413080 6 1 -0.000787314 0.000723786 0.000214416 7 1 0.000604633 0.000173289 -0.000645877 8 1 -0.000011599 0.000024822 -0.000052689 9 6 0.001782523 0.000967747 -0.002099273 10 6 0.000656620 0.000653135 -0.000976741 11 8 -0.002377203 -0.000875112 -0.006120930 12 16 0.000489209 -0.003774593 0.020679114 13 6 -0.000377219 -0.001056067 0.002690284 14 6 -0.001801931 -0.001630385 0.001187626 15 1 -0.000437641 -0.000296786 0.000771140 16 1 -0.000472926 -0.000355713 0.000298187 17 1 0.000209001 -0.000031628 0.000001254 18 1 0.000019110 -0.000132148 0.000010244 19 8 -0.006641611 -0.002177725 -0.002490711 ------------------------------------------------------------------- Cartesian Forces: Max 0.020679114 RMS 0.003643122 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 = 0.000002933 at pt 28 Maximum DWI gradient std dev = 0.007039784 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30415 NET REACTION COORDINATE UP TO THIS POINT = 3.35259 # 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 -0.726694 -1.290120 -0.650029 2 6 0 0.395902 0.136154 1.262549 3 6 0 -0.419978 -2.035915 0.624052 4 1 0 -0.634242 -3.092807 0.679267 5 6 0 0.169109 -1.298479 1.580463 6 1 0 0.503557 -1.680169 2.538491 7 1 0 0.873895 0.707076 2.074277 8 1 0 -1.169124 -1.911288 -1.452928 9 6 0 -0.815876 0.815995 0.685795 10 6 0 -1.461510 0.016772 -0.384920 11 8 0 0.566172 -0.894179 -1.200141 12 16 0 1.547085 0.113228 -0.296426 13 6 0 -1.171225 2.065843 1.000267 14 6 0 -2.473146 0.430406 -1.149779 15 1 0 -1.987520 2.590144 0.523624 16 1 0 -2.960824 1.388394 -1.023519 17 1 0 -0.666669 2.661113 1.746977 18 1 0 -2.888425 -0.152391 -1.959825 19 8 0 1.783122 1.505494 -0.631331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.636747 0.000000 3 C 1.507835 2.406496 0.000000 4 H 2.241708 3.439129 1.079805 0.000000 5 C 2.403670 1.486835 1.343710 2.162669 0.000000 6 H 3.439813 2.222307 2.155122 2.597469 1.084140 7 H 3.737984 1.101514 3.361735 4.319681 2.182391 8 H 1.107357 3.743680 2.211469 2.495664 3.371626 9 C 2.495616 1.504404 2.879919 3.913025 2.498325 10 C 1.522566 2.485636 2.513233 3.389152 2.872549 11 O 1.459758 2.674962 2.367220 3.131634 2.837759 12 S 2.695272 1.938080 3.055393 3.998603 2.722949 13 C 3.766109 2.499676 4.186924 5.196448 3.667668 14 C 2.502010 3.759966 3.666703 4.374929 4.174299 15 H 4.245421 3.499825 4.885458 5.843930 4.570487 16 H 3.507887 4.249920 4.571245 5.328567 4.878165 17 H 4.621849 2.781932 4.835690 5.852235 4.050262 18 H 2.771835 4.610179 4.039469 4.548867 4.816188 19 O 3.756991 2.717766 4.355596 5.357769 3.919099 6 7 8 9 10 6 H 0.000000 7 H 2.459997 0.000000 8 H 4.333902 4.844681 0.000000 9 C 3.377013 2.189765 3.483819 0.000000 10 C 3.909914 3.460967 2.223409 1.483924 0.000000 11 O 3.820873 3.657940 2.027231 2.896809 2.367681 12 S 3.513115 2.534971 3.579658 2.653719 3.011441 13 C 4.382196 2.679975 4.672873 1.336895 2.490321 14 C 5.188316 4.655510 2.697388 2.502909 1.333982 15 H 5.338608 3.760076 4.983916 2.132289 2.779277 16 H 5.840029 4.976506 3.779217 2.801821 2.130046 17 H 4.565376 2.509726 5.603455 2.133737 3.488452 18 H 5.837336 5.582805 2.511306 3.497504 2.131907 19 O 4.672634 2.963862 4.589682 2.994164 3.578358 11 12 13 14 15 11 O 0.000000 12 S 1.671454 0.000000 13 C 4.077018 3.589336 0.000000 14 C 3.315798 4.122022 2.998725 0.000000 15 H 4.651152 4.393294 1.080933 2.774992 0.000000 16 H 4.204882 4.740881 2.785195 1.082364 2.187505 17 H 4.779697 3.945621 1.080046 4.078065 1.801743 18 H 3.614084 4.744596 4.078171 1.080871 3.807972 19 O 2.750081 1.451303 3.421150 4.420455 4.090004 16 17 18 19 16 H 0.000000 17 H 3.815575 0.000000 18 H 1.804419 5.156781 0.000000 19 O 4.761570 3.604619 5.131942 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): 1.3248336 1.1502629 0.9630744 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 352.5371041189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000524 0.000097 0.000305 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279175615050E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-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=9.38D-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 0.001938147 0.001050638 -0.002501372 2 6 0.004546546 0.001418094 -0.005243762 3 6 -0.001359918 0.002134063 -0.000093050 4 1 -0.000701256 0.000441860 0.000253881 5 6 0.000033193 0.002206926 -0.001147826 6 1 -0.000489161 0.000508913 0.000069208 7 1 0.000331864 0.000172339 -0.000347918 8 1 0.000032719 0.000026631 -0.000086481 9 6 0.001558589 0.000924054 -0.001962454 10 6 0.000614029 0.000555869 -0.001057615 11 8 -0.000501617 0.000392081 -0.004775370 12 16 0.003033784 -0.004098628 0.014805097 13 6 -0.000427282 -0.001044994 0.002585067 14 6 -0.001785254 -0.001496315 0.001193336 15 1 -0.000323575 -0.000256019 0.000694026 16 1 -0.000365776 -0.000285011 0.000238919 17 1 0.000138993 -0.000081542 0.000073538 18 1 -0.000083167 -0.000152076 0.000084449 19 8 -0.006190858 -0.002416884 -0.002781674 ------------------------------------------------------------------- Cartesian Forces: Max 0.014805097 RMS 0.002716001 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 = 0.000001966 at pt 33 Maximum DWI gradient std dev = 0.008021250 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30384 NET REACTION COORDINATE UP TO THIS POINT = 3.65642 # 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 -0.721216 -1.286612 -0.657312 2 6 0 0.406795 0.140624 1.250532 3 6 0 -0.424111 -2.028854 0.623377 4 1 0 -0.656742 -3.081334 0.686859 5 6 0 0.168275 -1.291959 1.577345 6 1 0 0.489393 -1.666365 2.542396 7 1 0 0.881995 0.712792 2.064956 8 1 0 -1.166663 -1.909893 -1.457202 9 6 0 -0.811530 0.818673 0.680076 10 6 0 -1.459475 0.018631 -0.388407 11 8 0 0.566445 -0.892424 -1.209746 12 16 0 1.551736 0.108091 -0.281557 13 6 0 -1.172785 2.062775 1.008400 14 6 0 -2.478956 0.425813 -1.145962 15 1 0 -1.999870 2.583396 0.546408 16 1 0 -2.973897 1.379317 -1.015035 17 1 0 -0.662767 2.657392 1.751958 18 1 0 -2.893229 -0.158516 -1.955520 19 8 0 1.769040 1.499752 -0.638605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.636149 0.000000 3 C 1.509754 2.406318 0.000000 4 H 2.243207 3.439456 1.079751 0.000000 5 C 2.405185 1.488621 1.343128 2.162287 0.000000 6 H 3.442080 2.222824 2.156044 2.599766 1.083799 7 H 3.738802 1.102940 3.361649 4.319984 2.183160 8 H 1.107577 3.743289 2.212316 2.495854 3.372296 9 C 2.495794 1.506481 2.874321 3.903084 2.493968 10 C 1.523481 2.486758 2.507565 3.377923 2.869041 11 O 1.455555 2.673134 2.373397 3.143982 2.843597 12 S 2.693084 1.912916 3.047854 3.998455 2.707328 13 C 3.767878 2.499673 4.177342 5.179918 3.657374 14 C 2.502165 3.761925 3.657642 4.356579 4.168330 15 H 4.249807 3.500708 4.874607 5.823478 4.558734 16 H 3.508519 4.253966 4.560858 5.306887 4.871282 17 H 4.622030 2.780200 4.826133 5.836733 4.039615 18 H 2.770485 4.610684 4.030561 4.530663 4.810264 19 O 3.737051 2.696624 4.342070 5.350479 3.907241 6 7 8 9 10 6 H 0.000000 7 H 2.458144 0.000000 8 H 4.335737 4.845727 0.000000 9 C 3.366905 2.190235 3.484129 0.000000 10 C 3.902167 3.461695 2.224246 1.483764 0.000000 11 O 3.831905 3.660596 2.024881 2.897947 2.368327 12 S 3.500283 2.514028 3.583866 2.648526 3.014434 13 C 4.361476 2.675984 4.675609 1.336447 2.492345 14 C 5.176127 4.657075 2.697130 2.503811 1.333803 15 H 5.314214 3.756367 4.989824 2.131728 2.782791 16 H 5.824592 4.979809 3.778956 2.804203 2.130164 17 H 4.543913 2.503144 5.604705 2.133529 3.489837 18 H 5.826405 5.583522 2.509318 3.497819 2.131402 19 O 4.666965 2.952185 4.573198 2.976933 3.560847 11 12 13 14 15 11 O 0.000000 12 S 1.683260 0.000000 13 C 4.083907 3.592742 0.000000 14 C 3.319080 4.134564 3.004497 0.000000 15 H 4.663837 4.407558 1.080995 2.783668 0.000000 16 H 4.211026 4.757663 2.793815 1.082255 2.199236 17 H 4.783707 3.941845 1.080077 4.083678 1.801852 18 H 3.614436 4.757199 4.083978 1.080947 3.817829 19 O 2.737689 1.453074 3.418181 4.410922 4.096733 16 17 18 19 16 H 0.000000 17 H 3.825055 0.000000 18 H 1.804424 5.162334 0.000000 19 O 4.759376 3.601195 5.120632 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): 1.3296358 1.1504141 0.9652660 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 352.7074568659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291712350127E-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 0.001457331 0.001041657 -0.001958692 2 6 0.002224834 0.001173600 -0.002299026 3 6 -0.001176733 0.001973013 -0.000344109 4 1 -0.000441382 0.000348869 0.000124221 5 6 -0.000434905 0.001769862 -0.000666547 6 1 -0.000309609 0.000296119 0.000016567 7 1 0.000123969 0.000140103 -0.000136053 8 1 0.000082790 0.000052276 -0.000113252 9 6 0.001063049 0.000865926 -0.001507258 10 6 0.000558469 0.000629479 -0.001085394 11 8 0.000629321 0.000911131 -0.003089253 12 16 0.004317531 -0.003853329 0.009583216 13 6 -0.000558417 -0.000881942 0.002301577 14 6 -0.001704258 -0.001296079 0.001175363 15 1 -0.000200675 -0.000181233 0.000538802 16 1 -0.000288042 -0.000226016 0.000200647 17 1 0.000044578 -0.000112468 0.000148722 18 1 -0.000146205 -0.000154146 0.000132463 19 8 -0.005241644 -0.002496824 -0.003021991 ------------------------------------------------------------------- Cartesian Forces: Max 0.009583216 RMS 0.001992872 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 = 0.000000998 at pt 33 Maximum DWI gradient std dev = 0.008716896 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30335 NET REACTION COORDINATE UP TO THIS POINT = 3.95977 # 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 -0.715331 -1.281723 -0.664918 2 6 0 0.413492 0.145171 1.244055 3 6 0 -0.428517 -2.020722 0.621447 4 1 0 -0.675328 -3.069579 0.690592 5 6 0 0.165362 -1.285423 1.575285 6 1 0 0.475975 -1.656254 2.544927 7 1 0 0.885238 0.718506 2.060820 8 1 0 -1.161352 -1.906361 -1.463672 9 6 0 -0.807803 0.821852 0.674706 10 6 0 -1.456900 0.021579 -0.392849 11 8 0 0.569803 -0.889450 -1.217444 12 16 0 1.558879 0.102038 -0.268866 13 6 0 -1.175535 2.059651 1.017882 14 6 0 -2.486311 0.420679 -1.140991 15 1 0 -2.010719 2.578163 0.568440 16 1 0 -2.988405 1.369643 -1.005111 17 1 0 -0.662583 2.651513 1.761670 18 1 0 -2.901559 -0.166257 -1.948225 19 8 0 1.753898 1.492231 -0.649011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.637129 0.000000 3 C 1.510998 2.405767 0.000000 4 H 2.243977 3.438964 1.079721 0.000000 5 C 2.407103 1.489255 1.342820 2.161633 0.000000 6 H 3.444210 2.222904 2.156552 2.600297 1.083605 7 H 3.740640 1.103795 3.361714 4.320010 2.183964 8 H 1.107753 3.744423 2.213108 2.496026 3.373573 9 C 2.495631 1.507852 2.868261 3.893718 2.489719 10 C 1.523990 2.488593 2.501472 3.367486 2.865928 11 O 1.452835 2.674668 2.378642 3.153397 2.849509 12 S 2.691409 1.898078 3.041136 3.996423 2.695891 13 C 3.769402 2.498279 4.167090 5.163946 3.646673 14 C 2.502237 3.764733 3.647073 4.337771 4.161768 15 H 4.254166 3.500386 4.863735 5.804755 4.547127 16 H 3.508895 4.258050 4.548988 5.285114 4.863545 17 H 4.621846 2.776260 4.815047 5.820505 4.027369 18 H 2.769610 4.612723 4.019726 4.510958 4.803506 19 O 3.713781 2.682342 4.326412 5.339081 3.896961 6 7 8 9 10 6 H 0.000000 7 H 2.457913 0.000000 8 H 4.337310 4.847732 0.000000 9 C 3.359586 2.190521 3.484366 0.000000 10 C 3.896364 3.462919 2.225077 1.483724 0.000000 11 O 3.840862 3.664975 2.022779 2.899411 2.370117 12 S 3.490229 2.502251 3.586208 2.647573 3.019398 13 C 4.343651 2.670801 4.678415 1.336092 2.494607 14 C 5.164763 4.659146 2.697175 2.505012 1.333674 15 H 5.293433 3.751278 4.996185 2.131414 2.786918 16 H 5.810400 4.982874 3.778969 2.806579 2.130176 17 H 4.524010 2.494346 5.605874 2.133129 3.491338 18 H 5.815174 5.585256 2.508202 3.498563 2.131084 19 O 4.663398 2.948967 4.551130 2.960396 3.540856 11 12 13 14 15 11 O 0.000000 12 S 1.691485 0.000000 13 C 4.091465 3.600693 0.000000 14 C 3.325976 4.150385 3.010830 0.000000 15 H 4.676838 4.424285 1.080918 2.793400 0.000000 16 H 4.220122 4.777727 2.802697 1.082171 2.211890 17 H 4.788770 3.944337 1.080111 4.089994 1.801845 18 H 3.620415 4.773650 4.090430 1.080996 3.828713 19 O 2.719853 1.454366 3.417905 4.401095 4.102898 16 17 18 19 16 H 0.000000 17 H 3.835064 0.000000 18 H 1.804438 5.168768 0.000000 19 O 4.757234 3.604816 5.109973 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): 1.3342279 1.1490148 0.9672110 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 352.8377406755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000610 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301010003727E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-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=5.75D-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 0.001218043 0.001099037 -0.001507925 2 6 0.000963137 0.000835544 -0.000817774 3 6 -0.000865555 0.001597694 -0.000530856 4 1 -0.000263315 0.000241023 0.000015459 5 6 -0.000797389 0.001225963 -0.000273133 6 1 -0.000239316 0.000154159 0.000011724 7 1 0.000025118 0.000090351 -0.000036328 8 1 0.000103781 0.000080715 -0.000119781 9 6 0.000603726 0.000788958 -0.000940530 10 6 0.000478071 0.000751157 -0.000990570 11 8 0.001329879 0.000828549 -0.001664185 12 16 0.004171791 -0.003036504 0.005988157 13 6 -0.000683924 -0.000667033 0.001928358 14 6 -0.001518910 -0.001052653 0.001156703 15 1 -0.000124291 -0.000105869 0.000362908 16 1 -0.000238845 -0.000187815 0.000182731 17 1 -0.000040015 -0.000115988 0.000192649 18 1 -0.000153040 -0.000134790 0.000147978 19 8 -0.003968946 -0.002392497 -0.003105585 ------------------------------------------------------------------- Cartesian Forces: Max 0.005988157 RMS 0.001484216 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 = 0.000000398 at pt 27 Maximum DWI gradient std dev = 0.008809992 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30356 NET REACTION COORDINATE UP TO THIS POINT = 4.26333 # 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 -0.708869 -1.275409 -0.672589 2 6 0 0.417087 0.149171 1.241170 3 6 0 -0.432719 -2.012660 0.618130 4 1 0 -0.689831 -3.058867 0.689658 5 6 0 0.160120 -1.279702 1.574209 6 1 0 0.461000 -1.649373 2.547229 7 1 0 0.885665 0.722968 2.059979 8 1 0 -1.154033 -1.900217 -1.471920 9 6 0 -0.805039 0.825468 0.670614 10 6 0 -1.453812 0.025798 -0.397658 11 8 0 0.576282 -0.886736 -1.222437 12 16 0 1.566968 0.096174 -0.258312 13 6 0 -1.179753 2.056838 1.028097 14 6 0 -2.494693 0.415453 -1.134706 15 1 0 -2.019981 2.574542 0.587470 16 1 0 -3.004614 1.359318 -0.993015 17 1 0 -0.667170 2.644474 1.775521 18 1 0 -2.911727 -0.174591 -1.938788 19 8 0 1.739755 1.483383 -0.662540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.638121 0.000000 3 C 1.511871 2.404967 0.000000 4 H 2.244282 3.438159 1.079709 0.000000 5 C 2.408996 1.489504 1.342674 2.161082 0.000000 6 H 3.446110 2.223169 2.156881 2.600318 1.083491 7 H 3.742055 1.104199 3.361656 4.319982 2.184737 8 H 1.107920 3.745567 2.213876 2.496072 3.375047 9 C 2.495422 1.508809 2.862927 3.886090 2.485912 10 C 1.524359 2.490229 2.495951 3.358732 2.863104 11 O 1.450866 2.677276 2.381906 3.158687 2.854617 12 S 2.689294 1.890365 3.035470 3.993254 2.688938 13 C 3.770668 2.496897 4.157758 5.150243 3.636756 14 C 2.502346 3.767514 3.635919 4.319344 4.154492 15 H 4.257803 3.499864 4.854149 5.789217 4.536705 16 H 3.509261 4.261934 4.536593 5.264026 4.854957 17 H 4.621739 2.772667 4.804522 5.805835 4.015482 18 H 2.769051 4.614971 4.007718 4.490501 4.795692 19 O 3.688738 2.674637 4.310693 5.325726 3.890106 6 7 8 9 10 6 H 0.000000 7 H 2.458812 0.000000 8 H 4.338758 4.849307 0.000000 9 C 3.354009 2.190735 3.484481 0.000000 10 C 3.891666 3.463982 2.225633 1.483773 0.000000 11 O 3.847764 3.668939 2.020737 2.902298 2.373660 12 S 3.484417 2.496301 3.586401 2.649753 3.024811 13 C 4.328491 2.666447 4.680708 1.335843 2.496599 14 C 5.153278 4.661265 2.696926 2.506436 1.333606 15 H 5.276114 3.746916 5.001442 2.131257 2.790541 16 H 5.796209 4.985978 3.778699 2.809055 2.130191 17 H 4.506154 2.486845 5.606882 2.132747 3.492703 18 H 5.802983 5.587122 2.507037 3.499605 2.130905 19 O 4.663903 2.952932 4.525246 2.947223 3.520452 11 12 13 14 15 11 O 0.000000 12 S 1.696204 0.000000 13 C 4.100389 3.611582 0.000000 14 C 3.336808 4.167385 3.016774 0.000000 15 H 4.690073 4.441155 1.080811 2.802303 0.000000 16 H 4.233227 4.799446 2.810969 1.082117 2.223556 17 H 4.796183 3.952427 1.080140 4.096071 1.801792 18 H 3.631324 4.791244 4.096512 1.081026 3.838609 19 O 2.699002 1.455198 3.422080 4.392490 4.109594 16 17 18 19 16 H 0.000000 17 H 3.844485 0.000000 18 H 1.804437 5.175061 0.000000 19 O 4.757483 3.617397 5.100389 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): 1.3384508 1.1464657 0.9686769 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 352.9251880770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000662 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308116191412E-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=8.71D-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=8.23D-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 0.001019062 0.001031684 -0.001166048 2 6 0.000386598 0.000547414 -0.000257051 3 6 -0.000632053 0.001166181 -0.000610361 4 1 -0.000160750 0.000153342 -0.000043501 5 6 -0.000956271 0.000794404 -0.000117793 6 1 -0.000213147 0.000084598 0.000007439 7 1 -0.000005405 0.000047533 0.000000739 8 1 0.000098134 0.000094511 -0.000111753 9 6 0.000314000 0.000694063 -0.000491334 10 6 0.000392765 0.000773491 -0.000805005 11 8 0.001609234 0.000433626 -0.000730767 12 16 0.003306772 -0.001987149 0.003862646 13 6 -0.000737414 -0.000483606 0.001560805 14 6 -0.001230923 -0.000808718 0.001134426 15 1 -0.000093079 -0.000059151 0.000232086 16 1 -0.000194221 -0.000164332 0.000174835 17 1 -0.000089973 -0.000102987 0.000188052 18 1 -0.000126165 -0.000102779 0.000139968 19 8 -0.002687163 -0.002112126 -0.002967385 ------------------------------------------------------------------- Cartesian Forces: Max 0.003862646 RMS 0.001112627 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 = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009950497 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30406 NET REACTION COORDINATE UP TO THIS POINT = 4.56739 # 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 -0.702044 -1.268292 -0.680328 2 6 0 0.418788 0.152581 1.240004 3 6 0 -0.436935 -2.005352 0.613610 4 1 0 -0.701727 -3.049629 0.685146 5 6 0 0.152949 -1.274909 1.573346 6 1 0 0.443826 -1.644467 2.549353 7 1 0 0.884841 0.725770 2.060903 8 1 0 -1.145883 -1.891950 -1.481507 9 6 0 -0.803104 0.829425 0.667937 10 6 0 -1.450234 0.030873 -0.402296 11 8 0 0.585268 -0.885517 -1.224911 12 16 0 1.574847 0.091388 -0.249244 13 6 0 -1.185418 2.054344 1.038682 14 6 0 -2.503398 0.410444 -1.126990 15 1 0 -2.028817 2.571650 0.603847 16 1 0 -3.021944 1.348460 -0.978173 17 1 0 -0.675807 2.637238 1.791836 18 1 0 -2.922273 -0.182477 -1.928020 19 8 0 1.728040 1.473838 -0.678693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.638716 0.000000 3 C 1.512553 2.404435 0.000000 4 H 2.244478 3.437669 1.079697 0.000000 5 C 2.410416 1.489803 1.342611 2.160788 0.000000 6 H 3.447516 2.223601 2.157099 2.600393 1.083407 7 H 3.742838 1.104367 3.361663 4.320133 2.185428 8 H 1.108075 3.746322 2.214720 2.496373 3.376364 9 C 2.495686 1.509437 2.858845 3.880417 2.482343 10 C 1.524769 2.491025 2.490995 3.351460 2.859795 11 O 1.449228 2.679771 2.383085 3.160389 2.858106 12 S 2.686782 1.886286 3.031188 3.990221 2.685218 13 C 3.772076 2.496139 4.149945 5.139016 3.627812 14 C 2.502506 3.769393 3.624366 4.301390 4.145891 15 H 4.260820 3.499623 4.845940 5.776379 4.527256 16 H 3.509706 4.264865 4.523726 5.243398 4.844818 17 H 4.622278 2.770592 4.795719 5.793608 4.004931 18 H 2.768600 4.616420 3.994955 4.469901 4.786436 19 O 3.663958 2.672314 4.296735 5.312775 3.886927 6 7 8 9 10 6 H 0.000000 7 H 2.459899 0.000000 8 H 4.340075 4.850254 0.000000 9 C 3.348836 2.190950 3.484751 0.000000 10 C 3.886703 3.464507 2.225887 1.483867 0.000000 11 O 3.852413 3.671861 2.018820 2.907142 2.379020 12 S 3.482032 2.493055 3.585314 2.653407 3.029554 13 C 4.314831 2.663835 4.682537 1.335680 2.498195 14 C 5.140456 4.662860 2.696209 2.507650 1.333570 15 H 5.260665 3.744288 5.005197 2.131156 2.793319 16 H 5.780364 4.988657 3.777989 2.811107 2.130244 17 H 4.490035 2.482284 5.607966 2.132497 3.493865 18 H 5.789206 5.588429 2.505440 3.500545 2.130786 19 O 4.668331 2.962427 4.498052 2.938600 3.501424 11 12 13 14 15 11 O 0.000000 12 S 1.698686 0.000000 13 C 4.111200 3.623673 0.000000 14 C 3.350964 4.183816 3.021525 0.000000 15 H 4.704232 4.457112 1.080745 2.809241 0.000000 16 H 4.250119 4.821001 2.817588 1.082086 2.232775 17 H 4.806337 3.963938 1.080143 4.101006 1.801736 18 H 3.645747 4.808053 4.101384 1.081046 3.846275 19 O 2.677842 1.455700 3.431414 4.385983 4.118746 16 17 18 19 16 H 0.000000 17 H 3.852046 0.000000 18 H 1.804414 5.180225 0.000000 19 O 4.761066 3.638062 5.092112 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): 1.3423327 1.1432448 0.9695524 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 352.9746219703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000716 -0.000020 0.000493 Rot= 1.000000 -0.000126 -0.000055 -0.000066 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.313598572258E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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 0.000806694 0.000846209 -0.000902027 2 6 0.000131446 0.000361153 -0.000075285 3 6 -0.000508663 0.000803731 -0.000584296 4 1 -0.000107846 0.000098444 -0.000060504 5 6 -0.000922792 0.000506868 -0.000113589 6 1 -0.000184078 0.000052451 -0.000004791 7 1 -0.000012778 0.000020439 0.000012993 8 1 0.000081379 0.000090922 -0.000095942 9 6 0.000147635 0.000582819 -0.000217888 10 6 0.000303332 0.000680874 -0.000609603 11 8 0.001552223 0.000037239 -0.000200909 12 16 0.002375297 -0.001052299 0.002574508 13 6 -0.000713331 -0.000363843 0.001228691 14 6 -0.000907791 -0.000590739 0.001064104 15 1 -0.000078395 -0.000039713 0.000154790 16 1 -0.000142432 -0.000144767 0.000162851 17 1 -0.000105312 -0.000086290 0.000153721 18 1 -0.000094209 -0.000069902 0.000120303 19 8 -0.001620380 -0.001733596 -0.002607127 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607127 RMS 0.000827243 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012707474 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30438 NET REACTION COORDINATE UP TO THIS POINT = 4.87177 # 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 -0.695198 -1.261026 -0.688145 2 6 0 0.419379 0.155642 1.239487 3 6 0 -0.441644 -1.998876 0.608303 4 1 0 -0.712810 -3.041565 0.678702 5 6 0 0.144557 -1.270820 1.572070 6 1 0 0.425329 -1.640658 2.550847 7 1 0 0.883385 0.727200 2.062763 8 1 0 -1.137605 -1.882419 -1.492049 9 6 0 -0.801827 0.833546 0.666346 10 6 0 -1.446294 0.036258 -0.406581 11 8 0 0.595928 -0.886239 -1.225313 12 16 0 1.582123 0.088027 -0.241197 13 6 0 -1.192408 2.051905 1.049525 14 6 0 -2.511961 0.405801 -1.117995 15 1 0 -2.038282 2.568605 0.618869 16 1 0 -3.039400 1.337436 -0.960684 17 1 0 -0.687310 2.630079 1.809293 18 1 0 -2.932725 -0.189317 -1.916413 19 8 0 1.719352 1.464114 -0.696678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639128 0.000000 3 C 1.513106 2.404517 0.000000 4 H 2.244749 3.437800 1.079670 0.000000 5 C 2.411194 1.490280 1.342589 2.160723 0.000000 6 H 3.448299 2.224050 2.157183 2.600543 1.083336 7 H 3.743322 1.104429 3.361941 4.320538 2.186031 8 H 1.108204 3.746890 2.215718 2.497245 3.377399 9 C 2.496647 1.509764 2.855821 3.876152 2.478776 10 C 1.525244 2.490889 2.486179 3.344971 2.855577 11 O 1.447764 2.681776 2.382575 3.159668 2.859543 12 S 2.684380 1.883871 3.028605 3.988393 2.683468 13 C 3.773887 2.495948 4.143326 5.129421 3.619535 14 C 2.502741 3.770021 3.612311 4.283620 4.135771 15 H 4.263594 3.499665 4.838517 5.764934 4.518248 16 H 3.510209 4.266209 4.510104 5.222668 4.832745 17 H 4.623630 2.769887 4.788523 5.783289 3.995659 18 H 2.768345 4.616850 3.981731 4.449491 4.775859 19 O 3.640950 2.674091 4.285462 5.301720 3.886781 6 7 8 9 10 6 H 0.000000 7 H 2.460649 0.000000 8 H 4.341224 4.850897 0.000000 9 C 3.343492 2.191170 3.485381 0.000000 10 C 3.880903 3.464458 2.225950 1.483974 0.000000 11 O 3.854560 3.673862 2.017092 2.913718 2.385790 12 S 3.481671 2.490986 3.583882 2.657565 3.033371 13 C 4.301868 2.662782 4.684176 1.335582 2.499507 14 C 5.126019 4.663571 2.695314 2.508266 1.333536 15 H 5.245933 3.743226 5.007875 2.131081 2.795492 16 H 5.762313 4.990177 3.777121 2.812093 2.130277 17 H 4.475161 2.480379 5.609302 2.132363 3.494862 18 H 5.774022 5.588966 2.503824 3.501089 2.130717 19 O 4.675524 2.975971 4.471477 2.934587 3.484859 11 12 13 14 15 11 O 0.000000 12 S 1.700076 0.000000 13 C 4.123799 3.636042 0.000000 14 C 3.367471 4.198961 3.024735 0.000000 15 H 4.719747 4.472170 1.080716 2.814035 0.000000 16 H 4.269704 4.841194 2.821841 1.082074 2.238974 17 H 4.818716 3.977042 1.080119 4.104361 1.801670 18 H 3.662611 4.823600 4.104701 1.081054 3.851469 19 O 2.658138 1.455991 3.445732 4.381957 4.131632 16 17 18 19 16 H 0.000000 17 H 3.856945 0.000000 18 H 1.804376 5.183799 0.000000 19 O 4.767753 3.664886 5.085608 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): 1.3459959 1.1396122 0.9698107 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 352.9918696339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000764 -0.000033 0.000501 Rot= 1.000000 -0.000152 -0.000050 -0.000071 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317749772008E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-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=7.68D-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 0.000589795 0.000622450 -0.000667839 2 6 0.000027141 0.000244429 -0.000032996 3 6 -0.000433952 0.000539627 -0.000480134 4 1 -0.000079443 0.000066606 -0.000053932 5 6 -0.000757941 0.000325754 -0.000136323 6 1 -0.000143307 0.000035957 -0.000016090 7 1 -0.000013075 0.000006651 0.000013201 8 1 0.000063340 0.000076269 -0.000074600 9 6 0.000048644 0.000461057 -0.000078140 10 6 0.000197860 0.000535117 -0.000449600 11 8 0.001285327 -0.000199952 0.000071036 12 16 0.001619070 -0.000396920 0.001679655 13 6 -0.000627348 -0.000303186 0.000928737 14 6 -0.000612257 -0.000408013 0.000911792 15 1 -0.000065892 -0.000033558 0.000108348 16 1 -0.000089565 -0.000123392 0.000138361 17 1 -0.000098086 -0.000071692 0.000112319 18 1 -0.000067143 -0.000042944 0.000095813 19 8 -0.000843168 -0.001334259 -0.002069609 ------------------------------------------------------------------- Cartesian Forces: Max 0.002069609 RMS 0.000597470 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 = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017035109 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30462 NET REACTION COORDINATE UP TO THIS POINT = 5.17638 # 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 -0.688618 -1.253944 -0.695917 2 6 0 0.419412 0.158606 1.238973 3 6 0 -0.447187 -1.992951 0.602719 4 1 0 -0.724423 -3.034083 0.671742 5 6 0 0.135641 -1.267095 1.570187 6 1 0 0.406673 -1.637312 2.551492 7 1 0 0.881633 0.727855 2.064875 8 1 0 -1.129451 -1.872350 -1.503117 9 6 0 -0.801097 0.837633 0.665405 10 6 0 -1.442244 0.041642 -0.410621 11 8 0 0.607498 -0.888703 -1.224041 12 16 0 1.588892 0.085974 -0.234028 13 6 0 -1.200717 2.049097 1.060737 14 6 0 -2.520262 0.401552 -1.108156 15 1 0 -2.049100 2.564705 0.633744 16 1 0 -3.056326 1.326586 -0.941314 17 1 0 -0.700976 2.622671 1.827446 18 1 0 -2.943144 -0.195049 -1.904340 19 8 0 1.713785 1.454494 -0.715619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639475 0.000000 3 C 1.513563 2.405205 0.000000 4 H 2.245143 3.438513 1.079621 0.000000 5 C 2.411390 1.490922 1.342591 2.160824 0.000000 6 H 3.448521 2.224452 2.157145 2.600732 1.083272 7 H 3.743686 1.104448 3.362506 4.321158 2.186560 8 H 1.108301 3.747375 2.216883 2.498737 3.378164 9 C 2.498109 1.509868 2.853311 3.872481 2.475073 10 C 1.525743 2.490102 2.481243 3.338692 2.850634 11 O 1.446454 2.683034 2.380919 3.157636 2.858940 12 S 2.682494 1.882204 3.027820 3.988308 2.682895 13 C 3.775999 2.496106 4.137117 5.120244 3.611443 14 C 2.503105 3.769579 3.599774 4.265755 4.124527 15 H 4.266262 3.499881 4.831078 5.753490 4.509180 16 H 3.510755 4.265980 4.495661 5.201458 4.819073 17 H 4.625544 2.770052 4.782084 5.773653 3.987027 18 H 2.768471 4.616522 3.968323 4.429338 4.764507 19 O 3.620437 2.678648 4.276995 5.293104 3.888764 6 7 8 9 10 6 H 0.000000 7 H 2.460974 0.000000 8 H 4.342209 4.851401 0.000000 9 C 3.337871 2.191380 3.486304 0.000000 10 C 3.874468 3.464011 2.225928 1.484084 0.000000 11 O 3.854270 3.674966 2.015548 2.921366 2.393457 12 S 3.482309 2.489414 3.582598 2.661958 3.036600 13 C 4.289017 2.662735 4.685742 1.335526 2.500621 14 C 5.110474 4.663420 2.694621 2.508229 1.333496 15 H 5.231207 3.743174 5.009929 2.131030 2.797288 16 H 5.742539 4.990307 3.776462 2.811882 2.130252 17 H 4.460783 2.480192 5.610834 2.132305 3.495731 18 H 5.758110 5.588858 2.502758 3.501197 2.130708 19 O 4.684209 2.991927 4.446575 2.934685 3.471267 11 12 13 14 15 11 O 0.000000 12 S 1.700957 0.000000 13 C 4.137695 3.648588 0.000000 14 C 3.385420 4.212937 3.026500 0.000000 15 H 4.736550 4.486883 1.080707 2.816991 0.000000 16 H 4.290809 4.859775 2.823741 1.082076 2.242376 17 H 4.832538 3.990990 1.080079 4.106206 1.801588 18 H 3.681170 4.838208 4.106571 1.081050 3.854533 19 O 2.640631 1.456150 3.464580 4.380631 4.148813 16 17 18 19 16 H 0.000000 17 H 3.859215 0.000000 18 H 1.804329 5.185854 0.000000 19 O 4.777159 3.696334 5.081440 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): 1.3496333 1.1355922 0.9694762 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 352.9824709873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000807 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320720617628E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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 0.000384628 0.000409314 -0.000441995 2 6 -0.000001635 0.000164065 -0.000038061 3 6 -0.000348109 0.000352123 -0.000333280 4 1 -0.000058271 0.000047147 -0.000037658 5 6 -0.000527533 0.000212573 -0.000127275 6 1 -0.000097195 0.000026747 -0.000020963 7 1 -0.000009760 0.000001894 0.000007102 8 1 0.000046104 0.000056295 -0.000049290 9 6 -0.000011931 0.000345085 -0.000015126 10 6 0.000080159 0.000383791 -0.000324956 11 8 0.000903098 -0.000261762 0.000172247 12 16 0.001040685 -0.000031630 0.000978325 13 6 -0.000495006 -0.000276180 0.000652700 14 6 -0.000357906 -0.000261738 0.000682969 15 1 -0.000051109 -0.000031835 0.000075650 16 1 -0.000042238 -0.000099848 0.000101207 17 1 -0.000079261 -0.000060171 0.000072187 18 1 -0.000043340 -0.000023737 0.000068986 19 8 -0.000331380 -0.000952136 -0.001422770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422770 RMS 0.000399540 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 = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024184425 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30478 NET REACTION COORDINATE UP TO THIS POINT = 5.48116 # 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 -0.682540 -1.247132 -0.703398 2 6 0 0.419349 0.161799 1.237954 3 6 0 -0.453642 -1.987104 0.597420 4 1 0 -0.737255 -3.026514 0.665440 5 6 0 0.126776 -1.263222 1.567841 6 1 0 0.388763 -1.633641 2.551455 7 1 0 0.880008 0.728577 2.066433 8 1 0 -1.121589 -1.862321 -1.514110 9 6 0 -0.800907 0.841570 0.664756 10 6 0 -1.438373 0.046956 -0.414622 11 8 0 0.619235 -0.892420 -1.221542 12 16 0 1.595425 0.084798 -0.227859 13 6 0 -1.210765 2.045337 1.072823 14 6 0 -2.528285 0.397653 -1.098155 15 1 0 -2.062275 2.559107 0.649852 16 1 0 -3.072415 1.316119 -0.921368 17 1 0 -0.716960 2.614308 1.846710 18 1 0 -2.953491 -0.199976 -1.892308 19 8 0 1.711525 1.445032 -0.734669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639715 0.000000 3 C 1.513961 2.406280 0.000000 4 H 2.245642 3.439600 1.079554 0.000000 5 C 2.411177 1.491680 1.342612 2.161036 0.000000 6 H 3.448354 2.224821 2.157043 2.600974 1.083211 7 H 3.743921 1.104455 3.363264 4.321925 2.187056 8 H 1.108366 3.747720 2.218171 2.500699 3.378721 9 C 2.499707 1.509858 2.850706 3.868608 2.471095 10 C 1.526218 2.489042 2.476151 3.332314 2.845421 11 O 1.445307 2.683366 2.378660 3.155174 2.856688 12 S 2.681287 1.880875 3.028620 3.989943 2.683026 13 C 3.778140 2.496449 4.130354 5.110171 3.602863 14 C 2.503584 3.768499 3.586946 4.247702 4.112832 15 H 4.268772 3.500201 4.822705 5.740652 4.499428 16 H 3.511307 4.264685 4.480621 5.179709 4.804579 17 H 4.627630 2.770665 4.775254 5.763218 3.978052 18 H 2.768983 4.615786 3.954974 4.409432 4.753017 19 O 3.602814 2.684705 4.271061 5.286923 3.891994 6 7 8 9 10 6 H 0.000000 7 H 2.461025 0.000000 8 H 4.343072 4.851745 0.000000 9 C 3.331910 2.191562 3.487308 0.000000 10 C 3.867874 3.463399 2.225885 1.484194 0.000000 11 O 3.852017 3.675108 2.014144 2.929445 2.401520 12 S 3.483340 2.487981 3.581603 2.666810 3.039777 13 C 4.275480 2.663165 4.687213 1.335499 2.501565 14 C 5.094604 4.662681 2.694308 2.507738 1.333459 15 H 5.215633 3.743605 5.011651 2.131010 2.798796 16 H 5.722005 4.989369 3.776181 2.810824 2.130178 17 H 4.445713 2.480840 5.612401 2.132291 3.496478 18 H 5.742220 5.588342 2.502457 3.501002 2.130754 19 O 4.693244 3.008472 4.424098 2.938515 3.461055 11 12 13 14 15 11 O 0.000000 12 S 1.701560 0.000000 13 C 4.152521 3.661993 0.000000 14 C 3.403880 4.226143 3.027188 0.000000 15 H 4.754540 4.502372 1.080710 2.818612 0.000000 16 H 4.312312 4.877073 2.823880 1.082086 2.243687 17 H 4.847343 4.006168 1.080034 4.106907 1.801497 18 H 3.700511 4.852229 4.107375 1.081037 3.856083 19 O 2.625609 1.456218 3.488147 4.382364 4.171286 16 17 18 19 16 H 0.000000 17 H 3.859497 0.000000 18 H 1.804276 5.186764 0.000000 19 O 4.789317 3.732059 5.080212 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): 1.3534655 1.1309948 0.9685919 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 352.9491427352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000854 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322588565234E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-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 0.000201198 0.000217622 -0.000224868 2 6 0.000000816 0.000104005 -0.000046786 3 6 -0.000219585 0.000207348 -0.000174934 4 1 -0.000034707 0.000033196 -0.000019631 5 6 -0.000279192 0.000136792 -0.000079925 6 1 -0.000052106 0.000021104 -0.000019664 7 1 -0.000004463 0.000002436 -0.000000470 8 1 0.000028721 0.000033878 -0.000022465 9 6 -0.000053492 0.000254831 0.000019319 10 6 -0.000031741 0.000242292 -0.000215236 11 8 0.000470180 -0.000194149 0.000147697 12 16 0.000566309 0.000105361 0.000409422 13 6 -0.000324275 -0.000258136 0.000387945 14 6 -0.000131223 -0.000143055 0.000405373 15 1 -0.000031708 -0.000031171 0.000048283 16 1 -0.000002282 -0.000074346 0.000055854 17 1 -0.000054622 -0.000050591 0.000033245 18 1 -0.000019798 -0.000010625 0.000040612 19 8 -0.000028029 -0.000596792 -0.000743770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743770 RMS 0.000221456 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 = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039932333 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30468 NET REACTION COORDINATE UP TO THIS POINT = 5.78584 # 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 -0.677557 -1.240842 -0.709704 2 6 0 0.419703 0.166153 1.235711 3 6 0 -0.460282 -1.980645 0.593627 4 1 0 -0.750449 -3.018159 0.661810 5 6 0 0.119120 -1.258025 1.565636 6 1 0 0.373452 -1.627829 2.551410 7 1 0 0.879418 0.731324 2.065832 8 1 0 -1.114982 -1.853568 -1.523207 9 6 0 -0.801801 0.845233 0.664421 10 6 0 -1.435157 0.052170 -0.418660 11 8 0 0.629483 -0.896562 -1.218824 12 16 0 1.601782 0.083594 -0.223477 13 6 0 -1.224655 2.039290 1.087543 14 6 0 -2.535185 0.394578 -1.089986 15 1 0 -2.081132 2.549555 0.670350 16 1 0 -3.086251 1.307166 -0.904482 17 1 0 -0.737545 2.603513 1.869055 18 1 0 -2.962268 -0.203938 -1.882443 19 8 0 1.714476 1.435514 -0.752665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639745 0.000000 3 C 1.514328 2.407362 0.000000 4 H 2.246156 3.440707 1.079481 0.000000 5 C 2.410842 1.492476 1.342642 2.161278 0.000000 6 H 3.448078 2.225214 2.156967 2.601299 1.083139 7 H 3.743955 1.104471 3.364068 4.322772 2.187637 8 H 1.108405 3.747821 2.219408 2.502690 3.379147 9 C 2.501073 1.509833 2.847321 3.863735 2.466573 10 C 1.526612 2.488059 2.471324 3.326133 2.840742 11 O 1.444329 2.682930 2.376511 3.153121 2.853830 12 S 2.680659 1.879722 3.029992 3.992192 2.683124 13 C 3.780036 2.496899 4.121662 5.097441 3.592574 14 C 2.503996 3.767282 3.575118 4.230940 4.102288 15 H 4.271028 3.500630 4.812043 5.724529 4.487796 16 H 3.511707 4.263103 4.466514 5.159232 4.791251 17 H 4.629542 2.771475 4.766351 5.749852 3.967041 18 H 2.769547 4.614930 3.943037 4.391492 4.742921 19 O 3.589784 2.690976 4.267578 5.283162 3.895489 6 7 8 9 10 6 H 0.000000 7 H 2.461176 0.000000 8 H 4.343835 4.851855 0.000000 9 C 3.325355 2.191672 3.488170 0.000000 10 C 3.861965 3.462831 2.225843 1.484301 0.000000 11 O 3.849022 3.674431 2.012876 2.937522 2.408961 12 S 3.483929 2.486423 3.580880 2.673138 3.043366 13 C 4.259649 2.663634 4.688538 1.335518 2.502319 14 C 5.080361 4.661770 2.694220 2.507121 1.333412 15 H 5.197490 3.744087 5.013246 2.131064 2.800028 16 H 5.703238 4.988074 3.776104 2.809545 2.130058 17 H 4.427661 2.481609 5.613865 2.132327 3.497092 18 H 5.728311 5.587677 2.502557 3.500699 2.130803 19 O 4.700992 3.022769 4.406544 2.947578 3.456210 11 12 13 14 15 11 O 0.000000 12 S 1.701995 0.000000 13 C 4.168498 3.678622 0.000000 14 C 3.420346 4.238165 3.027243 0.000000 15 H 4.774111 4.521475 1.080728 2.819375 0.000000 16 H 4.331501 4.892703 2.823067 1.082082 2.243633 17 H 4.863568 4.025063 1.079993 4.106924 1.801396 18 H 3.717632 4.864709 4.107576 1.081022 3.856796 19 O 2.614018 1.456168 3.519858 4.388275 4.203891 16 17 18 19 16 H 0.000000 17 H 3.858684 0.000000 18 H 1.804222 5.186994 0.000000 19 O 4.804841 3.774924 5.082926 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): 1.3576271 1.1251740 0.9672252 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 352.8826678832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\EXO\TS_IRC_PM6.chk" B after Tr= -0.000900 -0.000048 0.000589 Rot= 1.000000 -0.000182 -0.000045 -0.000106 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323429736889E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-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 0.000049195 0.000050902 -0.000033474 2 6 0.000001051 0.000053568 -0.000031243 3 6 -0.000051913 0.000073427 -0.000034904 4 1 -0.000006636 0.000019083 -0.000004827 5 6 -0.000049527 0.000065049 -0.000012855 6 1 -0.000012128 0.000014257 -0.000013290 7 1 0.000000417 0.000004388 -0.000004247 8 1 0.000009901 0.000010515 0.000000095 9 6 -0.000095443 0.000227515 0.000067025 10 6 -0.000091743 0.000109618 -0.000090751 11 8 0.000066130 -0.000058901 0.000045728 12 16 0.000146040 0.000099425 0.000005329 13 6 -0.000103608 -0.000251758 0.000108581 14 6 0.000051748 -0.000032034 0.000111021 15 1 -0.000000036 -0.000034356 0.000021633 16 1 0.000023612 -0.000040517 0.000010213 17 1 -0.000026099 -0.000043781 -0.000007542 18 1 0.000001656 -0.000000291 0.000010956 19 8 0.000087382 -0.000266109 -0.000147446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266109 RMS 0.000080721 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 = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.103761426 at pt 149 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30111 NET REACTION COORDINATE UP TO THIS POINT = 6.08694 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001285 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 -0.04188 -6.08694 2 -0.04179 -5.78584 3 -0.04161 -5.48116 4 -0.04131 -5.17638 5 -0.04089 -4.87177 6 -0.04035 -4.56739 7 -0.03963 -4.26333 8 -0.03870 -3.95977 9 -0.03745 -3.65642 10 -0.03574 -3.35259 11 -0.03346 -3.04844 12 -0.03054 -2.74434 13 -0.02692 -2.44003 14 -0.02262 -2.13533 15 -0.01785 -1.83039 16 -0.01299 -1.52535 17 -0.00847 -1.22028 18 -0.00470 -0.91520 19 -0.00199 -0.61012 20 -0.00046 -0.30507 21 0.00000 0.00000 22 -0.00036 0.30501 23 -0.00126 0.61000 24 -0.00246 0.91502 25 -0.00380 1.22006 26 -0.00518 1.52512 27 -0.00653 1.83019 28 -0.00783 2.13528 29 -0.00906 2.44038 30 -0.01020 2.74549 31 -0.01126 3.05061 32 -0.01224 3.35572 33 -0.01314 3.66084 34 -0.01396 3.96595 35 -0.01471 4.27105 36 -0.01540 4.57615 37 -0.01602 4.88124 38 -0.01659 5.18633 39 -0.01712 5.49141 40 -0.01759 5.79649 41 -0.01803 6.10157 42 -0.01843 6.40666 43 -0.01880 6.71175 44 -0.01913 7.01685 45 -0.01944 7.32195 46 -0.01972 7.62706 47 -0.01998 7.93217 48 -0.02022 8.23728 49 -0.02044 8.54239 50 -0.02064 8.84750 51 -0.02083 9.15261 52 -0.02100 9.45771 53 -0.02116 9.76281 54 -0.02131 10.06792 55 -0.02144 10.37302 56 -0.02157 10.67812 57 -0.02169 10.98322 58 -0.02180 11.28832 59 -0.02191 11.59342 60 -0.02200 11.89853 61 -0.02209 12.20363 62 -0.02218 12.50873 63 -0.02226 12.81384 64 -0.02233 13.11894 65 -0.02240 13.42404 66 -0.02246 13.72914 67 -0.02252 14.03424 68 -0.02258 14.33934 69 -0.02263 14.64444 70 -0.02268 14.94954 -------------------------------------------------------------------------- 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 -0.677557 -1.240842 -0.709704 2 6 0 0.419703 0.166153 1.235711 3 6 0 -0.460282 -1.980645 0.593627 4 1 0 -0.750449 -3.018159 0.661810 5 6 0 0.119120 -1.258025 1.565636 6 1 0 0.373452 -1.627829 2.551410 7 1 0 0.879418 0.731324 2.065832 8 1 0 -1.114982 -1.853568 -1.523207 9 6 0 -0.801801 0.845233 0.664421 10 6 0 -1.435157 0.052170 -0.418660 11 8 0 0.629483 -0.896562 -1.218824 12 16 0 1.601782 0.083594 -0.223477 13 6 0 -1.224655 2.039290 1.087543 14 6 0 -2.535185 0.394578 -1.089986 15 1 0 -2.081132 2.549555 0.670350 16 1 0 -3.086251 1.307166 -0.904482 17 1 0 -0.737545 2.603513 1.869055 18 1 0 -2.962268 -0.203938 -1.882443 19 8 0 1.714476 1.435514 -0.752665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639745 0.000000 3 C 1.514328 2.407362 0.000000 4 H 2.246156 3.440707 1.079481 0.000000 5 C 2.410842 1.492476 1.342642 2.161278 0.000000 6 H 3.448078 2.225214 2.156967 2.601299 1.083139 7 H 3.743955 1.104471 3.364068 4.322772 2.187637 8 H 1.108405 3.747821 2.219408 2.502690 3.379147 9 C 2.501073 1.509833 2.847321 3.863735 2.466573 10 C 1.526612 2.488059 2.471324 3.326133 2.840742 11 O 1.444329 2.682930 2.376511 3.153121 2.853830 12 S 2.680659 1.879722 3.029992 3.992192 2.683124 13 C 3.780036 2.496899 4.121662 5.097441 3.592574 14 C 2.503996 3.767282 3.575118 4.230940 4.102288 15 H 4.271028 3.500630 4.812043 5.724529 4.487796 16 H 3.511707 4.263103 4.466514 5.159232 4.791251 17 H 4.629542 2.771475 4.766351 5.749852 3.967041 18 H 2.769547 4.614930 3.943037 4.391492 4.742921 19 O 3.589784 2.690976 4.267578 5.283162 3.895489 6 7 8 9 10 6 H 0.000000 7 H 2.461176 0.000000 8 H 4.343835 4.851855 0.000000 9 C 3.325355 2.191672 3.488170 0.000000 10 C 3.861965 3.462831 2.225843 1.484301 0.000000 11 O 3.849022 3.674431 2.012876 2.937522 2.408961 12 S 3.483929 2.486423 3.580880 2.673138 3.043366 13 C 4.259649 2.663634 4.688538 1.335518 2.502319 14 C 5.080361 4.661770 2.694220 2.507121 1.333412 15 H 5.197490 3.744087 5.013246 2.131064 2.800028 16 H 5.703238 4.988074 3.776104 2.809545 2.130058 17 H 4.427661 2.481609 5.613865 2.132327 3.497092 18 H 5.728311 5.587677 2.502557 3.500699 2.130803 19 O 4.700992 3.022769 4.406544 2.947578 3.456210 11 12 13 14 15 11 O 0.000000 12 S 1.701995 0.000000 13 C 4.168498 3.678622 0.000000 14 C 3.420346 4.238165 3.027243 0.000000 15 H 4.774111 4.521475 1.080728 2.819375 0.000000 16 H 4.331501 4.892703 2.823067 1.082082 2.243633 17 H 4.863568 4.025063 1.079993 4.106924 1.801396 18 H 3.717632 4.864709 4.107576 1.081022 3.856796 19 O 2.614018 1.456168 3.519858 4.388275 4.203891 16 17 18 19 16 H 0.000000 17 H 3.858684 0.000000 18 H 1.804222 5.186994 0.000000 19 O 4.804841 3.774924 5.082926 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): 1.3576271 1.1251740 0.9672252 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17309 -1.11249 -1.03866 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03463 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13611 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20975 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.843553 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.413736 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.250491 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.835789 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.095522 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850358 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821063 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851042 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.914709 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.045772 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572438 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822886 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.357938 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.313005 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837329 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839248 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839194 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843089 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 O 0.000000 12 S 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.652837 Mulliken charges: 1 1 C 0.156447 2 C -0.413736 3 C -0.250491 4 H 0.164211 5 C -0.095522 6 H 0.149642 7 H 0.178937 8 H 0.148958 9 C 0.085291 10 C -0.045772 11 O -0.572438 12 S 1.177114 13 C -0.357938 14 C -0.313005 15 H 0.162671 16 H 0.160752 17 H 0.160806 18 H 0.156911 19 O -0.652837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305405 2 C -0.234799 3 C -0.086280 5 C 0.054120 9 C 0.085291 10 C -0.045772 11 O -0.572438 12 S 1.177114 13 C -0.034461 14 C 0.004658 19 O -0.652837 APT charges: 1 1 C 0.156447 2 C -0.413736 3 C -0.250491 4 H 0.164211 5 C -0.095522 6 H 0.149642 7 H 0.178937 8 H 0.148958 9 C 0.085291 10 C -0.045772 11 O -0.572438 12 S 1.177114 13 C -0.357938 14 C -0.313005 15 H 0.162671 16 H 0.160752 17 H 0.160806 18 H 0.156911 19 O -0.652837 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.305405 2 C -0.234799 3 C -0.086280 5 C 0.054120 9 C 0.085291 10 C -0.045772 11 O -0.572438 12 S 1.177114 13 C -0.034461 14 C 0.004658 19 O -0.652837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1063 Y= -1.5585 Z= 3.1225 Tot= 3.6610 N-N= 3.528826678832D+02 E-N=-6.338400827212D+02 KE=-3.453725222807D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.983 8.768 86.533 12.505 11.315 66.954 This type of calculation cannot be archived. K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 4 minutes 12.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 11:32:04 2018.