Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8068. 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\ENDO\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 -0.67973 -1.55406 0.05297 C 0.20511 0.82196 1.13128 C 0.12141 -1.59859 1.1862 H 0.51516 -2.53894 1.55888 C 0.57163 -0.37559 1.7298 H 1.30547 -0.3874 2.53833 H 0.62254 1.7626 1.49569 H -0.88443 -2.45337 -0.5308 C -1.05192 0.91381 0.35961 C -1.56006 -0.37652 -0.17969 O 0.65264 -0.83862 -1.16822 O 2.7593 0.48616 -0.36677 S 1.39811 0.37204 -0.78886 C -1.6766 2.08657 0.17592 C -2.73085 -0.51416 -0.81655 H -2.59777 2.19393 -0.37617 H -3.41774 0.3033 -0.98648 H -1.31521 3.02149 0.57615 H -3.08733 -1.45514 -1.21111 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 -0.679727 -1.554062 0.052969 2 6 0 0.205106 0.821959 1.131277 3 6 0 0.121414 -1.598588 1.186199 4 1 0 0.515158 -2.538937 1.558881 5 6 0 0.571634 -0.375590 1.729795 6 1 0 1.305469 -0.387402 2.538334 7 1 0 0.622539 1.762597 1.495690 8 1 0 -0.884432 -2.453370 -0.530799 9 6 0 -1.051922 0.913814 0.359613 10 6 0 -1.560062 -0.376523 -0.179694 11 8 0 0.652640 -0.838620 -1.168221 12 8 0 2.759303 0.486164 -0.366771 13 16 0 1.398110 0.372041 -0.788861 14 6 0 -1.676599 2.086573 0.175922 15 6 0 -2.730845 -0.514163 -0.816546 16 1 0 -2.597770 2.193932 -0.376170 17 1 0 -3.417738 0.303297 -0.986480 18 1 0 -1.315207 3.021492 0.576147 19 1 0 -3.087327 -1.455140 -1.211110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755205 0.000000 3 C 1.388531 2.422616 0.000000 4 H 2.159977 3.402146 1.085441 0.000000 5 C 2.401343 1.388053 1.412062 2.170823 0.000000 6 H 3.388088 2.157119 2.167309 2.492594 1.091965 7 H 3.844160 1.091717 3.412400 4.303338 2.151567 8 H 1.091533 3.831106 2.165747 2.516533 3.398174 9 C 2.514552 1.477844 2.893463 3.976867 2.485135 10 C 1.488529 2.504161 2.487261 3.464854 2.861866 11 O 1.943801 2.871498 2.530424 3.216685 2.935891 12 O 4.020651 2.980072 3.703561 4.230314 3.150255 13 S 2.955665 2.304911 3.068256 3.842563 2.754205 14 C 3.776651 2.460237 4.223023 5.302048 3.678494 15 C 2.458563 3.768162 3.649979 4.503210 4.172460 16 H 4.232081 3.465663 4.921196 5.986217 4.591585 17 H 3.467988 4.228345 4.567636 5.479492 4.873821 18 H 4.649005 2.730836 4.876595 5.935855 4.053546 19 H 2.721069 4.638111 4.007953 4.671762 4.816881 6 7 8 9 10 6 H 0.000000 7 H 2.485155 0.000000 8 H 4.299240 4.914468 0.000000 9 C 3.463709 2.194293 3.486949 0.000000 10 C 3.949565 3.485182 2.212023 1.487961 0.000000 11 O 3.790558 3.723393 2.318688 2.882852 2.467138 12 O 3.363984 3.108666 4.684503 3.903326 4.408644 13 S 3.414024 2.784660 3.641365 2.759559 3.111626 14 C 4.538091 2.670727 4.662410 1.341390 2.491362 15 C 5.250059 4.666396 2.692845 2.498250 1.339872 16 H 5.512975 3.749707 4.955487 2.137691 2.778971 17 H 5.933807 4.961307 3.771538 2.789585 2.136356 18 H 4.726381 2.487013 5.602233 2.135067 3.489664 19 H 5.873249 5.607469 2.512376 3.495996 2.135362 11 12 13 14 15 11 O 0.000000 12 O 2.614461 0.000000 13 S 1.471509 1.429696 0.000000 14 C 3.973516 4.746899 3.650241 0.000000 15 C 3.417151 5.598632 4.223079 2.976618 0.000000 16 H 4.515405 5.622703 4.410970 1.079300 2.746893 17 H 4.231428 6.210742 4.820391 2.750058 1.081175 18 H 4.670729 4.890666 4.030500 1.079286 4.055180 19 H 3.790685 6.218091 4.861690 4.056814 1.080832 16 17 18 19 16 H 0.000000 17 H 2.149262 0.000000 18 H 1.799092 3.775053 0.000000 19 H 3.775251 1.803256 5.135653 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): 1.5588862 0.9421788 0.8589564 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 347.7609325261 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) = 0.644062986726E-02 A.U. after 20 cycles NFock= 19 Conv=0.96D-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=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=7.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.27D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17072 -1.10936 -1.07007 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60351 -0.58615 -0.54763 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47358 -0.45719 -0.44428 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37556 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01502 0.01498 0.02435 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18461 0.19320 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22622 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29138 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877115 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349721 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.353759 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.827413 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.996836 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853441 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 0.828591 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854857 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.900541 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.008115 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.624197 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628714 13 S 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.810105 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400780 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.327563 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838102 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839670 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838672 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 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 O 0.000000 13 S 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.841809 Mulliken charges: 1 1 C 0.122885 2 C -0.349721 3 C -0.353759 4 H 0.172587 5 C 0.003164 6 H 0.146559 7 H 0.171409 8 H 0.145143 9 C 0.099459 10 C -0.008115 11 O -0.624197 12 O -0.628714 13 S 1.189895 14 C -0.400780 15 C -0.327563 16 H 0.161898 17 H 0.160330 18 H 0.161328 19 H 0.158191 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.268028 2 C -0.178311 3 C -0.181172 5 C 0.149722 9 C 0.099459 10 C -0.008115 11 O -0.624197 12 O -0.628714 13 S 1.189895 14 C -0.077554 15 C -0.009041 APT charges: 1 1 C 0.122885 2 C -0.349721 3 C -0.353759 4 H 0.172587 5 C 0.003164 6 H 0.146559 7 H 0.171409 8 H 0.145143 9 C 0.099459 10 C -0.008115 11 O -0.624197 12 O -0.628714 13 S 1.189895 14 C -0.400780 15 C -0.327563 16 H 0.161898 17 H 0.160330 18 H 0.161328 19 H 0.158191 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.268028 2 C -0.178311 3 C -0.181172 5 C 0.149722 9 C 0.099459 10 C -0.008115 11 O -0.624197 12 O -0.628714 13 S 1.189895 14 C -0.077554 15 C -0.009041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4739 Y= 0.3391 Z= 0.0823 Tot= 2.4984 N-N= 3.477609325261D+02 E-N=-6.237497295624D+02 KE=-3.449000304747D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.247 15.576 98.092 20.916 3.372 65.976 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 0.000012236 0.000008655 -0.000006743 2 6 -0.000017179 0.000001765 0.000028181 3 6 -0.000011034 -0.000002144 0.000000462 4 1 0.000001703 0.000001215 -0.000000069 5 6 0.000011946 -0.000000395 -0.000009055 6 1 0.000002118 -0.000000367 -0.000002398 7 1 0.000006999 0.000000262 -0.000009964 8 1 -0.000003642 -0.000003642 0.000004218 9 6 0.000016427 -0.000008886 -0.000009403 10 6 0.000003059 -0.000001675 -0.000014744 11 8 -0.000012416 0.000001964 0.000015645 12 8 -0.000009078 0.000000229 0.000004839 13 16 -0.000000697 0.000002537 -0.000004383 14 6 0.000000592 0.000001771 0.000001606 15 6 -0.000000270 -0.000001257 0.000002117 16 1 -0.000000754 -0.000000030 0.000000237 17 1 -0.000000518 -0.000000289 0.000000735 18 1 0.000000298 0.000000175 -0.000000468 19 1 0.000000212 0.000000112 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028181 RMS 0.000007419 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 0.3033 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 -0.713136 -1.542254 0.051287 2 6 0 0.163471 0.824002 1.132318 3 6 0 0.072944 -1.593043 1.205997 4 1 0 0.450285 -2.538080 1.582974 5 6 0 0.519549 -0.377395 1.747032 6 1 0 1.243624 -0.381905 2.564475 7 1 0 0.576409 1.762928 1.506244 8 1 0 -0.921558 -2.445646 -0.525736 9 6 0 -1.103318 0.917494 0.376655 10 6 0 -1.611321 -0.372332 -0.163812 11 8 0 0.586618 -0.844589 -1.136015 12 8 0 2.706293 0.486743 -0.347969 13 16 0 1.341566 0.376867 -0.765141 14 6 0 -1.729182 2.089698 0.194826 15 6 0 -2.783045 -0.512655 -0.797434 16 1 0 -2.652313 2.196709 -0.353800 17 1 0 -3.473730 0.303217 -0.961297 18 1 0 -1.366702 3.024711 0.593722 19 1 0 -3.137418 -1.453268 -1.194798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.745220 0.000000 3 C 1.397804 2.419861 0.000000 4 H 2.165937 3.404254 1.085169 0.000000 5 C 2.398325 1.395714 1.403558 2.168011 0.000000 6 H 3.389902 2.161485 2.163980 2.498364 1.092025 7 H 3.834587 1.091752 3.406783 4.303541 2.154575 8 H 1.092022 3.823222 2.171374 2.517371 3.394102 9 C 2.511666 1.478012 2.893820 3.976163 2.487643 10 C 1.490543 2.502210 2.490634 3.462938 2.862160 11 O 1.893617 2.847558 2.511786 3.206150 2.921426 12 O 3.996090 2.961577 3.697952 4.238828 3.149224 13 S 2.927692 2.277760 3.061917 3.847719 2.748752 14 C 3.774126 2.462318 4.222878 5.300316 3.681396 15 C 2.462706 3.767300 3.652074 4.497011 4.171298 16 H 4.231353 3.467205 4.921607 5.982928 4.593497 17 H 3.471595 4.228909 4.568574 5.472128 4.872839 18 H 4.645273 2.733979 4.875563 5.935041 4.057388 19 H 2.727231 4.636518 4.011207 4.665238 4.815109 6 7 8 9 10 6 H 0.000000 7 H 2.483010 0.000000 8 H 4.300750 4.907642 0.000000 9 C 3.461666 2.193675 3.486841 0.000000 10 C 3.948969 3.483473 2.214812 1.487893 0.000000 11 O 3.786735 3.712248 2.282635 2.872107 2.449315 12 O 3.372874 3.098897 4.668170 3.901764 4.406100 13 S 3.416383 2.768722 3.625690 2.751987 3.105227 14 C 4.534494 2.672516 4.662704 1.341204 2.490804 15 C 5.247246 4.665955 2.697296 2.499059 1.339442 16 H 5.508531 3.751343 4.957473 2.137602 2.778441 17 H 5.929072 4.962171 3.776181 2.790396 2.135631 18 H 4.722574 2.490075 5.601442 2.134679 3.489069 19 H 5.871413 5.606430 2.518431 3.496791 2.135492 11 12 13 14 15 11 O 0.000000 12 O 2.624211 0.000000 13 S 1.483054 1.431289 0.000000 14 C 3.967885 4.747371 3.644834 0.000000 15 C 3.402859 5.597647 4.219562 2.977826 0.000000 16 H 4.511323 5.624827 4.408185 1.079173 2.748555 17 H 4.223081 6.213095 4.819852 2.751651 1.081455 18 H 4.666792 4.890538 4.023966 1.079240 4.056391 19 H 3.773909 6.215282 4.857499 4.057930 1.080848 16 17 18 19 16 H 0.000000 17 H 2.151532 0.000000 18 H 1.798939 3.776795 0.000000 19 H 3.776895 1.803571 5.136783 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): 1.5651245 0.9462917 0.8608712 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 348.0981333323 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.098293 0.005086 0.033905 Rot= 1.000000 -0.000015 0.000027 -0.000004 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) = 0.604062887049E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-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=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.37D-07 Max=8.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003642195 0.002018074 -0.004348358 2 6 0.001944014 0.000167589 -0.003507147 3 6 0.000983577 0.000631262 0.000832102 4 1 -0.000270948 0.000023546 0.000087456 5 6 0.000087040 -0.001360838 0.000047990 6 1 -0.000227441 0.000058710 0.000104400 7 1 0.000064572 -0.000043682 -0.000084463 8 1 0.000135362 0.000019625 -0.000130360 9 6 0.000062592 0.000180041 -0.000084466 10 6 -0.000041869 0.000195572 -0.000301912 11 8 -0.004104511 -0.002971395 0.003436415 12 8 -0.000217548 -0.000491007 0.000279247 13 16 -0.001918323 0.001755767 0.003119194 14 6 -0.000089521 0.000056747 0.000179660 15 6 -0.000004457 -0.000191547 0.000232442 16 1 -0.000034736 0.000001455 0.000059285 17 1 -0.000044683 -0.000052829 0.000098633 18 1 0.000007038 0.000009401 -0.000003435 19 1 0.000027648 -0.000006491 -0.000016686 ------------------------------------------------------------------- Cartesian Forces: Max 0.004348358 RMS 0.001396382 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 = 0.000005721 at pt 43 Maximum DWI gradient std dev = 0.037724058 at pt 39 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 0.30319 # 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 -0.694625 -1.532609 0.031159 2 6 0 0.173360 0.823612 1.115549 3 6 0 0.076935 -1.590031 1.208793 4 1 0 0.435860 -2.540156 1.589735 5 6 0 0.519684 -0.382706 1.746896 6 1 0 1.232913 -0.378677 2.573618 7 1 0 0.580307 1.760469 1.501208 8 1 0 -0.910794 -2.442119 -0.534763 9 6 0 -1.103192 0.918272 0.376401 10 6 0 -1.611333 -0.371052 -0.165104 11 8 0 0.571940 -0.854800 -1.123099 12 8 0 2.705757 0.485002 -0.346831 13 16 0 1.337675 0.379680 -0.759650 14 6 0 -1.729707 2.090043 0.195572 15 6 0 -2.783355 -0.513586 -0.796503 16 1 0 -2.654251 2.196866 -0.350471 17 1 0 -3.477000 0.301035 -0.955639 18 1 0 -1.366223 3.025158 0.593227 19 1 0 -3.135996 -1.453831 -1.196306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.735156 0.000000 3 C 1.409052 2.417367 0.000000 4 H 2.173088 3.407154 1.084750 0.000000 5 C 2.395951 1.404899 1.393993 2.164791 0.000000 6 H 3.392796 2.166591 2.160188 2.505057 1.091871 7 H 3.825031 1.091806 3.400697 4.303961 2.158063 8 H 1.092796 3.816270 2.177533 2.517257 3.390194 9 C 2.508573 1.478136 2.894333 3.975121 2.490889 10 C 1.492678 2.500485 2.494745 3.460560 2.863060 11 O 1.842803 2.826213 2.494658 3.196625 2.909033 12 O 3.971930 2.943849 3.692754 4.249035 3.148892 13 S 2.900426 2.251461 3.056795 3.854649 2.744652 14 C 3.771211 2.464117 4.222975 5.298313 3.685221 15 C 2.467027 3.766458 3.655298 4.490486 4.170860 16 H 4.230220 3.468490 4.922527 5.979345 4.596412 17 H 3.475288 4.229425 4.570706 5.464593 4.872852 18 H 4.641142 2.736775 4.874586 5.934075 4.062158 19 H 2.733709 4.635004 4.015716 4.658356 4.813911 6 7 8 9 10 6 H 0.000000 7 H 2.480304 0.000000 8 H 4.302941 4.902072 0.000000 9 C 3.459369 2.192865 3.487042 0.000000 10 C 3.948468 3.481848 2.217368 1.487881 0.000000 11 O 3.785406 3.704955 2.250382 2.863277 2.432787 12 O 3.382933 3.091861 4.656478 3.901138 4.404897 13 S 3.420052 2.755298 3.615070 2.745638 3.100602 14 C 4.530652 2.673849 4.663100 1.340995 2.490198 15 C 5.244647 4.665300 2.700783 2.499774 1.338885 16 H 5.503977 3.752535 4.959212 2.137505 2.777812 17 H 5.924606 4.962639 3.779874 2.791107 2.134797 18 H 4.718427 2.492558 5.600972 2.134283 3.488464 19 H 5.869894 5.605285 2.523069 3.497509 2.135506 11 12 13 14 15 11 O 0.000000 12 O 2.636444 0.000000 13 S 1.497460 1.432885 0.000000 14 C 3.963405 4.748021 3.639592 0.000000 15 C 3.388376 5.597296 4.216891 2.978804 0.000000 16 H 4.507541 5.626737 4.405119 1.079053 2.749939 17 H 4.214014 6.215382 4.819305 2.752975 1.081701 18 H 4.664368 4.890513 4.017449 1.079208 4.057378 19 H 3.756726 6.213434 4.854499 4.058820 1.080860 16 17 18 19 16 H 0.000000 17 H 2.153444 0.000000 18 H 1.798791 3.778255 0.000000 19 H 3.778241 1.803818 5.137691 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): 1.5704441 0.9498834 0.8624730 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 348.3843317777 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000146 0.000000 0.000104 Rot= 1.000000 0.000000 0.000038 0.000007 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) = 0.468214782472E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-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=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.41D-07 Max=9.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=8.26D-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 0.008475417 0.004528767 -0.009511986 2 6 0.004555888 0.000003325 -0.007841954 3 6 0.001944403 0.001225758 0.001450613 4 1 -0.000607341 -0.000018013 0.000233980 5 6 0.000186181 -0.002528922 0.000165210 6 1 -0.000486848 0.000137109 0.000312392 7 1 0.000143634 -0.000106424 -0.000187334 8 1 0.000369115 0.000124897 -0.000306347 9 6 0.000003945 0.000368928 -0.000115271 10 6 -0.000097560 0.000512276 -0.000553861 11 8 -0.009208021 -0.006722918 0.007700835 12 8 -0.000344152 -0.001069005 0.000703784 13 16 -0.004504005 0.003892741 0.006866187 14 6 -0.000212678 0.000141419 0.000362503 15 6 -0.000102177 -0.000404119 0.000454497 16 1 -0.000080460 0.000003525 0.000124746 17 1 -0.000115213 -0.000097387 0.000212432 18 1 0.000020199 0.000023273 -0.000019428 19 1 0.000059673 -0.000015230 -0.000050999 ------------------------------------------------------------------- Cartesian Forces: Max 0.009511986 RMS 0.003120501 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 = 0.000004607 at pt 69 Maximum DWI gradient std dev = 0.012253163 at pt 14 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 0.60635 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676265 -1.522862 0.010944 2 6 0 0.183174 0.823358 1.098806 3 6 0 0.080989 -1.587199 1.211764 4 1 0 0.420724 -2.542305 1.596546 5 6 0 0.519934 -0.388038 1.747135 6 1 0 1.221518 -0.375146 2.583279 7 1 0 0.583809 1.758014 1.496657 8 1 0 -0.901514 -2.438956 -0.542511 9 6 0 -1.103247 0.918987 0.376262 10 6 0 -1.611580 -0.369886 -0.166128 11 8 0 0.557141 -0.865749 -1.110890 12 8 0 2.705373 0.483325 -0.345619 13 16 0 1.334025 0.382858 -0.754199 14 6 0 -1.730193 2.090374 0.196296 15 6 0 -2.783675 -0.514436 -0.795604 16 1 0 -2.656116 2.196998 -0.347323 17 1 0 -3.480082 0.298936 -0.950461 18 1 0 -1.365689 3.025645 0.592616 19 1 0 -3.134621 -1.454329 -1.197735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725221 0.000000 3 C 1.421106 2.415365 0.000000 4 H 2.181005 3.410551 1.084298 0.000000 5 C 2.394384 1.414644 1.384659 2.161801 0.000000 6 H 3.396431 2.172148 2.156602 2.512268 1.091569 7 H 3.815663 1.091960 3.394767 4.304569 2.161564 8 H 1.093745 3.809614 2.183640 2.516855 3.386629 9 C 2.505674 1.478544 2.895073 3.973930 2.494459 10 C 1.495166 2.499005 2.499045 3.457843 2.864307 11 O 1.792094 2.806366 2.478293 3.187422 2.897913 12 O 3.948088 2.926341 3.687804 4.259819 3.148815 13 S 2.873758 2.225338 3.052251 3.862214 2.741113 14 C 3.768368 2.465934 4.223281 5.296117 3.689269 15 C 2.471562 3.765723 3.658777 4.483615 4.170771 16 H 4.229129 3.469834 4.923683 5.975497 4.599616 17 H 3.479172 4.230125 4.573178 5.456756 4.873304 18 H 4.637086 2.739576 4.873865 5.933061 4.067152 19 H 2.740276 4.633543 4.020384 4.651040 4.813004 6 7 8 9 10 6 H 0.000000 7 H 2.477456 0.000000 8 H 4.305478 4.896831 0.000000 9 C 3.456911 2.192124 3.487209 0.000000 10 C 3.947874 3.480308 2.219664 1.487879 0.000000 11 O 3.785364 3.699209 2.219394 2.855485 2.416983 12 O 3.393707 3.085425 4.646302 3.900833 4.404119 13 S 3.424323 2.742305 3.606256 2.739649 3.096618 14 C 4.526486 2.675072 4.663409 1.340745 2.489639 15 C 5.241929 4.664594 2.703769 2.500362 1.338261 16 H 5.499127 3.753676 4.960726 2.137356 2.777190 17 H 5.920029 4.963115 3.783053 2.791774 2.133964 18 H 4.713996 2.494939 5.600521 2.133938 3.487949 19 H 5.868275 5.604072 2.526969 3.498082 2.135389 11 12 13 14 15 11 O 0.000000 12 O 2.649630 0.000000 13 S 1.513208 1.434442 0.000000 14 C 3.959710 4.748740 3.634349 0.000000 15 C 3.374000 5.597111 4.214535 2.979719 0.000000 16 H 4.504274 5.628699 4.402032 1.078992 2.751200 17 H 4.204926 6.217692 4.818838 2.754345 1.081914 18 H 4.662849 4.890524 4.010822 1.079196 4.058326 19 H 3.739395 6.211773 4.851884 4.059639 1.080867 16 17 18 19 16 H 0.000000 17 H 2.155304 0.000000 18 H 1.798706 3.779774 0.000000 19 H 3.779466 1.804003 5.138546 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): 1.5752730 0.9532428 0.8639023 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 348.6477016795 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 0.000042 0.000011 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) = 0.223073739426E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-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=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=8.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.73D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-09 Max=8.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013594356 0.007243055 -0.014905658 2 6 0.007315248 -0.000199917 -0.012368812 3 6 0.002887362 0.001753680 0.002075901 4 1 -0.000998207 -0.000071204 0.000394220 5 6 0.000351802 -0.003657156 0.000414230 6 1 -0.000785773 0.000236135 0.000560682 7 1 0.000225450 -0.000165551 -0.000291937 8 1 0.000533043 0.000200669 -0.000427146 9 6 -0.000105555 0.000519969 -0.000129369 10 6 -0.000245969 0.000800608 -0.000720605 11 8 -0.014617729 -0.011161254 0.011720693 12 8 -0.000383182 -0.001670847 0.001227279 13 16 -0.007040508 0.006674431 0.010814049 14 6 -0.000321829 0.000227133 0.000563477 15 6 -0.000228635 -0.000603816 0.000687062 16 1 -0.000126151 0.000003979 0.000193846 17 1 -0.000182868 -0.000146221 0.000318530 18 1 0.000037448 0.000038892 -0.000041594 19 1 0.000091700 -0.000022584 -0.000084847 ------------------------------------------------------------------- Cartesian Forces: Max 0.014905658 RMS 0.004942541 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 = 0.000002566 at pt 17 Maximum DWI gradient std dev = 0.006571651 at pt 12 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 0.90955 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657896 -1.513044 -0.009171 2 6 0 0.193085 0.823055 1.082070 3 6 0 0.084883 -1.584657 1.214607 4 1 0 0.404710 -2.544480 1.603385 5 6 0 0.520325 -0.393057 1.747669 6 1 0 1.209362 -0.371267 2.593430 7 1 0 0.587431 1.755550 1.491960 8 1 0 -0.893395 -2.435963 -0.549193 9 6 0 -1.103407 0.919642 0.376112 10 6 0 -1.611941 -0.368800 -0.167012 11 8 0 0.542356 -0.877288 -1.099255 12 8 0 2.705053 0.481623 -0.344321 13 16 0 1.330455 0.386365 -0.748719 14 6 0 -1.730626 2.090694 0.197060 15 6 0 -2.784015 -0.515250 -0.794681 16 1 0 -2.658037 2.197054 -0.344100 17 1 0 -3.483142 0.296766 -0.945448 18 1 0 -1.365048 3.026205 0.591855 19 1 0 -3.133194 -1.454790 -1.199151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.715204 0.000000 3 C 1.433347 2.413784 0.000000 4 H 2.189367 3.414212 1.083834 0.000000 5 C 2.393546 1.424442 1.376109 2.159353 0.000000 6 H 3.400564 2.177942 2.153583 2.520022 1.091127 7 H 3.806302 1.092275 3.389168 4.305352 2.164809 8 H 1.094927 3.802980 2.189233 2.516037 3.383437 9 C 2.502975 1.479391 2.895967 3.972500 2.498169 10 C 1.498135 2.497768 2.503277 3.454674 2.865859 11 O 1.741572 2.787711 2.462440 3.178480 2.887895 12 O 3.924340 2.908805 3.683077 4.271116 3.148733 13 S 2.847495 2.199113 3.048119 3.870303 2.737839 14 C 3.765661 2.467957 4.223705 5.293604 3.693261 15 C 2.476489 3.765154 3.662165 4.476210 4.170988 16 H 4.228187 3.471416 4.924888 5.971202 4.602842 17 H 3.483395 4.231129 4.575631 5.448360 4.874062 18 H 4.633149 2.742619 4.873415 5.931927 4.072086 19 H 2.747097 4.632135 4.024813 4.643102 4.812403 6 7 8 9 10 6 H 0.000000 7 H 2.474547 0.000000 8 H 4.308205 4.891618 0.000000 9 C 3.454250 2.191527 3.487174 0.000000 10 C 3.947125 3.478834 2.221606 1.487842 0.000000 11 O 3.786406 3.694355 2.189388 2.848544 2.401798 12 O 3.405127 3.078821 4.637145 3.900673 4.403532 13 S 3.429085 2.728991 3.598730 2.733737 3.092952 14 C 4.521876 2.676280 4.663526 1.340457 2.489125 15 C 5.238997 4.663894 2.706261 2.500823 1.337600 16 H 5.493826 3.754877 4.961942 2.137138 2.776560 17 H 5.915194 4.963725 3.785712 2.792424 2.133151 18 H 4.709215 2.497384 5.599975 2.133684 3.487534 19 H 5.866471 5.602803 2.530186 3.498488 2.135157 11 12 13 14 15 11 O 0.000000 12 O 2.663423 0.000000 13 S 1.529965 1.436012 0.000000 14 C 3.956741 4.749468 3.628974 0.000000 15 C 3.359849 5.597004 4.212350 2.980625 0.000000 16 H 4.501595 5.630758 4.398907 1.079008 2.752360 17 H 4.196034 6.220071 4.818449 2.755869 1.082072 18 H 4.662113 4.890505 4.003952 1.079208 4.059292 19 H 3.721983 6.210117 4.849423 4.060426 1.080859 16 17 18 19 16 H 0.000000 17 H 2.157200 0.000000 18 H 1.798700 3.781462 0.000000 19 H 3.780589 1.804101 5.139392 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): 1.5797610 0.9564600 0.8652104 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 348.8977491046 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000205 -0.000001 0.000136 Rot= 1.000000 0.000012 0.000045 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) = -0.126741586791E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=5.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.47D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.18D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.13D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.25D-09 Max=7.16D-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 0.018012120 0.009591617 -0.019430868 2 6 0.009859276 -0.000446093 -0.016373634 3 6 0.003556949 0.002037313 0.002453634 4 1 -0.001388343 -0.000113924 0.000529194 5 6 0.000560734 -0.004368599 0.000751026 6 1 -0.001087634 0.000343039 0.000802703 7 1 0.000321355 -0.000215576 -0.000415827 8 1 0.000628686 0.000262019 -0.000493350 9 6 -0.000204835 0.000622663 -0.000213893 10 6 -0.000371173 0.001016582 -0.000837814 11 8 -0.019149631 -0.015398378 0.014763732 12 8 -0.000441690 -0.002293340 0.001746268 13 16 -0.009327201 0.009623403 0.014470735 14 6 -0.000384352 0.000304441 0.000800461 15 6 -0.000348402 -0.000790532 0.000940165 16 1 -0.000173123 -0.000001107 0.000273990 17 1 -0.000248988 -0.000198675 0.000418024 18 1 0.000059483 0.000055716 -0.000069401 19 1 0.000126769 -0.000030570 -0.000115146 ------------------------------------------------------------------- Cartesian Forces: Max 0.019430868 RMS 0.006532050 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 = 0.000006733 at pt 27 Maximum DWI gradient std dev = 0.005464186 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 1.21276 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639501 -1.503219 -0.029002 2 6 0 0.203284 0.822576 1.065196 3 6 0 0.088484 -1.582449 1.217117 4 1 0 0.387631 -2.546626 1.610203 5 6 0 0.520836 -0.397549 1.748421 6 1 0 1.196257 -0.366952 2.604109 7 1 0 0.591560 1.753065 1.486607 8 1 0 -0.886165 -2.432981 -0.555045 9 6 0 -1.103601 0.920249 0.375852 10 6 0 -1.612318 -0.367769 -0.167835 11 8 0 0.527768 -0.889324 -1.088177 12 8 0 2.704717 0.479799 -0.342930 13 16 0 1.326823 0.390212 -0.743097 14 6 0 -1.731000 2.091012 0.197926 15 6 0 -2.784379 -0.516080 -0.793678 16 1 0 -2.660144 2.196998 -0.340519 17 1 0 -3.486332 0.294390 -0.940309 18 1 0 -1.364252 3.026860 0.590910 19 1 0 -3.131619 -1.455255 -1.200598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.704973 0.000000 3 C 1.445355 2.412551 0.000000 4 H 2.197883 3.417972 1.083348 0.000000 5 C 2.393350 1.433994 1.368649 2.157633 0.000000 6 H 3.405053 2.183855 2.151358 2.528380 1.090565 7 H 3.796837 1.092775 3.383986 4.306298 2.167646 8 H 1.096367 3.796146 2.194060 2.514711 3.380620 9 C 2.500499 1.480771 2.896945 3.970720 2.501866 10 C 1.501631 2.496736 2.507242 3.450888 2.867624 11 O 1.691518 2.770001 2.446992 3.169786 2.878920 12 O 3.900603 2.890931 3.678490 4.282857 3.148464 13 S 2.821603 2.172372 3.044226 3.878804 2.734565 14 C 3.763159 2.470332 4.224166 5.290634 3.696990 15 C 2.481869 3.764776 3.665212 4.468043 4.171422 16 H 4.227487 3.473368 4.925992 5.966256 4.605863 17 H 3.488025 4.232527 4.577806 5.439123 4.874981 18 H 4.629382 2.746085 4.873223 5.930581 4.076759 19 H 2.754195 4.630757 4.028720 4.634309 4.812056 6 7 8 9 10 6 H 0.000000 7 H 2.471627 0.000000 8 H 4.311056 4.886204 0.000000 9 C 3.451284 2.191102 3.486832 0.000000 10 C 3.946107 3.477383 2.223135 1.487743 0.000000 11 O 3.788499 3.689960 2.160164 2.842412 2.387261 12 O 3.417232 3.071456 4.628575 3.900504 4.402933 13 S 3.434259 2.714693 3.592088 2.727627 3.089338 14 C 4.516651 2.677535 4.663391 1.340139 2.488668 15 C 5.235709 4.663226 2.708260 2.501171 1.336938 16 H 5.487850 3.756201 4.962834 2.136843 2.775930 17 H 5.909899 4.964560 3.787855 2.793096 2.132392 18 H 4.703948 2.500005 5.599254 2.133541 3.487225 19 H 5.864359 5.601469 2.532737 3.498724 2.134831 11 12 13 14 15 11 O 0.000000 12 O 2.677499 0.000000 13 S 1.547509 1.437620 0.000000 14 C 3.954554 4.750170 3.623331 0.000000 15 C 3.346096 5.596885 4.210214 2.981579 0.000000 16 H 4.499684 5.632984 4.395730 1.079103 2.753466 17 H 4.187605 6.222565 4.818146 2.757647 1.082173 18 H 4.662143 4.890407 3.996670 1.079237 4.060329 19 H 3.704596 6.208289 4.846933 4.061233 1.080838 16 17 18 19 16 H 0.000000 17 H 2.159225 0.000000 18 H 1.798768 3.783418 0.000000 19 H 3.781663 1.804114 5.140277 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): 1.5840293 0.9596126 0.8664339 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 349.1413919253 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000231 0.000000 0.000146 Rot= 1.000000 0.000018 0.000046 0.000018 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) = -0.557715968654E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-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=1.36D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.92D-08 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.44D-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 0.020905097 0.011090953 -0.022148433 2 6 0.011904542 -0.000785121 -0.019331765 3 6 0.003772512 0.002044399 0.002420015 4 1 -0.001722937 -0.000132949 0.000615431 5 6 0.000746996 -0.004451076 0.001047361 6 1 -0.001357275 0.000444919 0.000996130 7 1 0.000437376 -0.000250925 -0.000567932 8 1 0.000656950 0.000305906 -0.000508358 9 6 -0.000218748 0.000671440 -0.000413245 10 6 -0.000386418 0.001143529 -0.000933079 11 8 -0.021770709 -0.018578028 0.016270968 12 8 -0.000591143 -0.002932139 0.002182497 13 16 -0.011265503 0.012268007 0.017438497 14 6 -0.000386510 0.000364087 0.001078630 15 6 -0.000442030 -0.000968843 0.001212655 16 1 -0.000221457 -0.000012765 0.000369324 17 1 -0.000311298 -0.000253426 0.000511824 18 1 0.000086212 0.000072127 -0.000100614 19 1 0.000164344 -0.000040094 -0.000139907 ------------------------------------------------------------------- Cartesian Forces: Max 0.022148433 RMS 0.007616850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009399 at pt 28 Maximum DWI gradient std dev = 0.004710478 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 1.51597 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621200 -1.493504 -0.048344 2 6 0 0.213988 0.821818 1.047929 3 6 0 0.091710 -1.580546 1.219181 4 1 0 0.369234 -2.548664 1.617003 5 6 0 0.521429 -0.401412 1.749303 6 1 0 1.181926 -0.362079 2.615378 7 1 0 0.596571 1.750538 1.480098 8 1 0 -0.879668 -2.429948 -0.560230 9 6 0 -1.103737 0.920823 0.375392 10 6 0 -1.612618 -0.366772 -0.168659 11 8 0 0.513641 -0.901781 -1.077743 12 8 0 2.704277 0.477736 -0.341430 13 16 0 1.322981 0.394456 -0.737200 14 6 0 -1.731310 2.091335 0.198966 15 6 0 -2.784767 -0.516978 -0.792528 16 1 0 -2.662569 2.196798 -0.336246 17 1 0 -3.489803 0.291667 -0.934742 18 1 0 -1.363232 3.027628 0.589746 19 1 0 -3.129807 -1.455773 -1.202112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.694451 0.000000 3 C 1.456858 2.411562 0.000000 4 H 2.206287 3.421709 1.082836 0.000000 5 C 2.393700 1.443169 1.362367 2.156700 0.000000 6 H 3.409809 2.189843 2.150023 2.537395 1.089903 7 H 3.787203 1.093463 3.379213 4.307384 2.170025 8 H 1.098071 3.788963 2.198036 2.512806 3.378161 9 C 2.498273 1.482737 2.897916 3.968448 2.505415 10 C 1.505627 2.495861 2.510793 3.446300 2.869483 11 O 1.642456 2.753010 2.431996 3.161445 2.870996 12 O 3.876916 2.872324 3.673899 4.294995 3.147839 13 S 2.796204 2.144571 3.040409 3.887654 2.731041 14 C 3.760927 2.473175 4.224565 5.287031 3.700293 15 C 2.487657 3.764597 3.667734 4.458847 4.171954 16 H 4.227103 3.475786 4.926838 5.960404 4.608476 17 H 3.493054 4.234397 4.579498 5.428725 4.875904 18 H 4.625841 2.750119 4.873224 5.928889 4.081034 19 H 2.761469 4.629370 4.031922 4.624403 4.811866 6 7 8 9 10 6 H 0.000000 7 H 2.468735 0.000000 8 H 4.314016 4.880439 0.000000 9 C 3.447844 2.190856 3.486152 0.000000 10 C 3.944662 3.475905 2.224239 1.487565 0.000000 11 O 3.791704 3.685678 2.131766 2.837145 2.373530 12 O 3.430095 3.062746 4.620299 3.900144 4.402116 13 S 3.439770 2.698711 3.586118 2.721007 3.085522 14 C 4.510569 2.678894 4.663011 1.339803 2.488277 15 C 5.231871 4.662608 2.709764 2.501434 1.336304 16 H 5.480883 3.757692 4.963434 2.136469 2.775314 17 H 5.903879 4.965704 3.789493 2.793850 2.131724 18 H 4.697992 2.502901 5.598340 2.133522 3.487022 19 H 5.861777 5.600051 2.534591 3.498812 2.134435 11 12 13 14 15 11 O 0.000000 12 O 2.691488 0.000000 13 S 1.565641 1.439287 0.000000 14 C 3.953293 4.750806 3.617250 0.000000 15 C 3.333004 5.596655 4.208012 2.982638 0.000000 16 H 4.498812 5.635444 4.392472 1.079267 2.754579 17 H 4.179992 6.225212 4.817933 2.759782 1.082224 18 H 4.662984 4.890160 3.988749 1.079276 4.061487 19 H 3.687423 6.206107 4.844256 4.062116 1.080809 16 17 18 19 16 H 0.000000 17 H 2.161489 0.000000 18 H 1.798893 3.785743 0.000000 19 H 3.782765 1.804060 5.141248 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): 1.5881840 0.9627733 0.8676034 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 349.3838614272 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 0.000046 0.000021 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) = -0.103322171876E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-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=1.35D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-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 0.021689956 0.011414902 -0.022552217 2 6 0.013271738 -0.001205017 -0.021017817 3 6 0.003514230 0.001860539 0.002018797 4 1 -0.001960745 -0.000120663 0.000646434 5 6 0.000841734 -0.003948126 0.001185513 6 1 -0.001567744 0.000531474 0.001110929 7 1 0.000566569 -0.000267854 -0.000738779 8 1 0.000619732 0.000323042 -0.000475753 9 6 -0.000087038 0.000672470 -0.000725048 10 6 -0.000260770 0.001182302 -0.001013745 11 8 -0.021853222 -0.020147213 0.015913662 12 8 -0.000864308 -0.003578561 0.002496981 13 16 -0.012768168 0.014332752 0.019472818 14 6 -0.000326747 0.000395513 0.001392550 15 6 -0.000498950 -0.001142883 0.001495348 16 1 -0.000268904 -0.000029513 0.000479723 17 1 -0.000364901 -0.000306955 0.000597350 18 1 0.000116791 0.000085566 -0.000130852 19 1 0.000200747 -0.000051775 -0.000155895 ------------------------------------------------------------------- Cartesian Forces: Max 0.022552217 RMS 0.008046799 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 = 0.000010603 at pt 19 Maximum DWI gradient std dev = 0.004272176 at pt 25 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.81916 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603292 -1.484102 -0.066915 2 6 0 0.225475 0.820690 1.029884 3 6 0 0.094501 -1.578872 1.220768 4 1 0 0.349169 -2.550484 1.623872 5 6 0 0.522049 -0.404607 1.750208 6 1 0 1.165966 -0.356469 2.627323 7 1 0 0.602876 1.747940 1.471886 8 1 0 -0.873897 -2.426917 -0.564808 9 6 0 -1.103692 0.921380 0.374626 10 6 0 -1.612757 -0.365787 -0.169541 11 8 0 0.500385 -0.914597 -1.068191 12 8 0 2.703626 0.475273 -0.339779 13 16 0 1.318763 0.399225 -0.730855 14 6 0 -1.731538 2.091663 0.200280 15 6 0 -2.785183 -0.518016 -0.791144 16 1 0 -2.665472 2.196414 -0.330841 17 1 0 -3.493721 0.288437 -0.928415 18 1 0 -1.361885 3.028521 0.588316 19 1 0 -3.127661 -1.456412 -1.203710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.683634 0.000000 3 C 1.467659 2.410703 0.000000 4 H 2.214297 3.425337 1.082302 0.000000 5 C 2.394501 1.451955 1.357204 2.156533 0.000000 6 H 3.414784 2.195913 2.149582 2.547111 1.089163 7 H 3.777413 1.094345 3.374787 4.308587 2.171971 8 H 1.100011 3.781350 2.201194 2.510275 3.376048 9 C 2.496338 1.485324 2.898773 3.965509 2.508685 10 C 1.510026 2.495084 2.513814 3.440695 2.871295 11 O 1.595303 2.736552 2.417714 3.153759 2.864251 12 O 3.853481 2.852459 3.669108 4.307505 3.146667 13 S 2.771648 2.114973 3.036531 3.896876 2.727008 14 C 3.759046 2.476594 4.224765 5.282564 3.703012 15 C 2.493689 3.764617 3.669576 4.448303 4.172424 16 H 4.227108 3.478760 4.927243 5.953319 4.610463 17 H 3.498379 4.236821 4.580520 5.416774 4.876652 18 H 4.622614 2.754853 4.873308 5.926667 4.084798 19 H 2.768666 4.627922 4.034280 4.613086 4.811684 6 7 8 9 10 6 H 0.000000 7 H 2.465895 0.000000 8 H 4.317116 4.874260 0.000000 9 C 3.443673 2.190789 3.485173 0.000000 10 C 3.942566 3.474356 2.224951 1.487300 0.000000 11 O 3.796226 3.681250 2.104555 2.832948 2.360960 12 O 3.443819 3.052043 4.612159 3.899366 4.400855 13 S 3.445544 2.680223 3.580839 2.713488 3.081254 14 C 4.503267 2.680413 4.662453 1.339459 2.487958 15 C 5.227198 4.662061 2.710747 2.501658 1.335721 16 H 5.472464 3.759395 4.963836 2.136014 2.774725 17 H 5.896766 4.967263 3.790625 2.794776 2.131179 18 H 4.691027 2.506166 5.597288 2.133629 3.486920 19 H 5.858491 5.598535 2.535651 3.498784 2.133988 11 12 13 14 15 11 O 0.000000 12 O 2.704921 0.000000 13 S 1.584193 1.441031 0.000000 14 C 3.953239 4.751323 3.610498 0.000000 15 C 3.320992 5.596194 4.205632 2.983875 0.000000 16 H 4.499414 5.638229 4.389081 1.079488 2.755782 17 H 4.173692 6.228042 4.817811 2.762401 1.082236 18 H 4.664789 4.889665 3.979860 1.079314 4.062833 19 H 3.670782 6.203362 4.841247 4.063150 1.080782 16 17 18 19 16 H 0.000000 17 H 2.164131 0.000000 18 H 1.799053 3.788569 0.000000 19 H 3.784000 1.803965 5.142369 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): 1.5923076 0.9660126 0.8687429 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 349.6280158052 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000290 0.000003 0.000169 Rot= 1.000000 0.000033 0.000045 0.000025 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) = -0.151116666467E-01 A.U. after 15 cycles NFock= 14 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=1.33D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.58D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-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 0.020087576 0.010415568 -0.020562916 2 6 0.013850135 -0.001635538 -0.021390211 3 6 0.002855998 0.001600194 0.001427708 4 1 -0.002071855 -0.000074387 0.000629600 5 6 0.000797371 -0.003038822 0.001094292 6 1 -0.001697746 0.000594869 0.001127839 7 1 0.000692684 -0.000264395 -0.000904801 8 1 0.000520018 0.000301952 -0.000399788 9 6 0.000222488 0.000637699 -0.001124315 10 6 -0.000012935 0.001141663 -0.001073522 11 8 -0.019202021 -0.019876182 0.013616110 12 8 -0.001255862 -0.004219707 0.002685280 13 16 -0.013727698 0.015715325 0.020410411 14 6 -0.000208006 0.000387824 0.001732914 15 6 -0.000516074 -0.001310418 0.001775568 16 1 -0.000311349 -0.000048773 0.000601413 17 1 -0.000402925 -0.000354169 0.000667146 18 1 0.000150058 0.000093136 -0.000154774 19 1 0.000230144 -0.000065839 -0.000157953 ------------------------------------------------------------------- Cartesian Forces: Max 0.021390211 RMS 0.007794966 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= -0.0014196529 Current lowest Hessian eigenvalue = 0.0001626228 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010723 at pt 19 Maximum DWI gradient std dev = 0.004578215 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 2.12228 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586353 -1.475387 -0.084262 2 6 0 0.238092 0.819096 1.010551 3 6 0 0.096750 -1.577318 1.221908 4 1 0 0.327002 -2.551913 1.631022 5 6 0 0.522610 -0.407091 1.750991 6 1 0 1.147832 -0.349841 2.640010 7 1 0 0.610988 1.745248 1.461309 8 1 0 -0.869021 -2.424073 -0.568714 9 6 0 -1.103279 0.921942 0.373394 10 6 0 -1.612638 -0.364796 -0.170540 11 8 0 0.488686 -0.927705 -1.059999 12 8 0 2.702621 0.472163 -0.337894 13 16 0 1.313961 0.404758 -0.723854 14 6 0 -1.731649 2.091987 0.202031 15 6 0 -2.785636 -0.519288 -0.789391 16 1 0 -2.669081 2.195788 -0.323634 17 1 0 -3.498274 0.284481 -0.920927 18 1 0 -1.360040 3.029551 0.586575 19 1 0 -3.125080 -1.457273 -1.205356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.672635 0.000000 3 C 1.477531 2.409864 0.000000 4 H 2.221559 3.428789 1.081770 0.000000 5 C 2.395664 1.460389 1.353039 2.157062 0.000000 6 H 3.419928 2.202085 2.149997 2.557526 1.088364 7 H 3.767613 1.095442 3.370637 4.309878 2.173544 8 H 1.102089 3.773317 2.203641 2.507121 3.374297 9 C 2.494764 1.488564 2.899370 3.961692 2.511497 10 C 1.514634 2.494349 2.516173 3.433847 2.872865 11 O 1.551685 2.720531 2.404726 3.147346 2.858995 12 O 3.830748 2.830649 3.663866 4.320328 3.144675 13 S 2.748675 2.082627 3.032526 3.906589 2.722167 14 C 3.757635 2.480692 4.224570 5.276918 3.704909 15 C 2.499635 3.764836 3.670544 4.436043 4.172603 16 H 4.227598 3.482382 4.926951 5.944565 4.611501 17 H 3.503774 4.239912 4.580637 5.402806 4.876979 18 H 4.619857 2.760415 4.873307 5.923657 4.087878 19 H 2.775305 4.626341 4.035618 4.600016 4.811290 6 7 8 9 10 6 H 0.000000 7 H 2.463115 0.000000 8 H 4.320422 4.867716 0.000000 9 C 3.438384 2.190914 3.484000 0.000000 10 C 3.939493 3.472712 2.225338 1.486945 0.000000 11 O 3.802429 3.676497 2.079385 2.830223 2.350227 12 O 3.458464 3.038554 4.604138 3.897835 4.398860 13 S 3.451464 2.658199 3.576557 2.704530 3.076256 14 C 4.494182 2.682155 4.661863 1.339111 2.487721 15 C 5.221271 4.661633 2.711146 2.501906 1.335203 16 H 5.461889 3.761364 4.964211 2.135478 2.774185 17 H 5.888034 4.969399 3.791212 2.796001 2.130790 18 H 4.682553 2.509889 5.596231 2.133867 3.486921 19 H 5.854146 5.596914 2.535708 3.498685 2.133502 11 12 13 14 15 11 O 0.000000 12 O 2.717089 0.000000 13 S 1.602975 1.442875 0.000000 14 C 3.954889 4.751642 3.602741 0.000000 15 C 3.310773 5.595336 4.202957 2.985392 0.000000 16 H 4.502215 5.641478 4.385497 1.079758 2.757200 17 H 4.169483 6.231072 4.817770 2.765697 1.082220 18 H 4.667855 4.888773 3.969514 1.079348 4.064463 19 H 3.655254 6.199784 4.837777 4.064436 1.080771 16 17 18 19 16 H 0.000000 17 H 2.167352 0.000000 18 H 1.799229 3.792099 0.000000 19 H 3.785529 1.803852 5.143731 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): 1.5964480 0.9694022 0.8698685 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 349.8733019442 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000330 0.000002 0.000189 Rot= 1.000000 0.000044 0.000042 0.000030 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) = -0.195151002736E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-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=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.96D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-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 0.016251452 0.008177381 -0.016527654 2 6 0.013540604 -0.001967755 -0.020440639 3 6 0.001892087 0.001346308 0.000860697 4 1 -0.002032225 0.000004280 0.000580521 5 6 0.000593793 -0.001922867 0.000753780 6 1 -0.001725193 0.000627948 0.001033652 7 1 0.000791146 -0.000239075 -0.001030367 8 1 0.000367811 0.000237051 -0.000288369 9 6 0.000706479 0.000579179 -0.001579086 10 6 0.000310278 0.001026801 -0.001103039 11 8 -0.014113795 -0.017843499 0.009651558 12 8 -0.001725360 -0.004835312 0.002762978 13 16 -0.013995017 0.016383259 0.020069446 14 6 -0.000034082 0.000331412 0.002087903 15 6 -0.000497673 -0.001458896 0.002037673 16 1 -0.000342352 -0.000067512 0.000726983 17 1 -0.000416759 -0.000388299 0.000708560 18 1 0.000184148 0.000091808 -0.000166058 19 1 0.000244659 -0.000082215 -0.000138540 ------------------------------------------------------------------- Cartesian Forces: Max 0.020440639 RMS 0.006959751 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 = 0.000009801 at pt 29 Maximum DWI gradient std dev = 0.005449672 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30295 NET REACTION COORDINATE UP TO THIS POINT = 2.42524 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571376 -1.468010 -0.099619 2 6 0 0.252140 0.816966 0.989471 3 6 0 0.098208 -1.575753 1.222697 4 1 0 0.302443 -2.552634 1.638830 5 6 0 0.522965 -0.408747 1.751418 6 1 0 1.127022 -0.341831 2.653280 7 1 0 0.621480 1.742490 1.447669 8 1 0 -0.865427 -2.421782 -0.571728 9 6 0 -1.102199 0.922533 0.371431 10 6 0 -1.612125 -0.363801 -0.171735 11 8 0 0.479704 -0.940942 -1.053970 12 8 0 2.701050 0.468007 -0.335639 13 16 0 1.308344 0.411411 -0.716024 14 6 0 -1.731560 2.092278 0.204487 15 6 0 -2.786137 -0.520932 -0.787054 16 1 0 -2.673699 2.194840 -0.313588 17 1 0 -3.503646 0.279525 -0.911830 18 1 0 -1.357414 3.030704 0.584518 19 1 0 -3.121996 -1.458522 -1.206857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.661844 0.000000 3 C 1.486092 2.408983 0.000000 4 H 2.227593 3.431967 1.081283 0.000000 5 C 2.397073 1.468429 1.349766 2.158137 0.000000 6 H 3.425097 2.208278 2.151184 2.568402 1.087528 7 H 3.758233 1.096792 3.366774 4.311196 2.174808 8 H 1.104098 3.765074 2.205519 2.503519 3.372973 9 C 2.493663 1.492431 2.899494 3.956779 2.513529 10 C 1.519091 2.493611 2.517639 3.425595 2.873873 11 O 1.514383 2.705120 2.394105 3.143269 2.855749 12 O 3.809546 2.806216 3.657890 4.333141 3.141427 13 S 2.728649 2.046645 3.028513 3.916980 2.716202 14 C 3.756882 2.485495 4.223654 5.269698 3.705537 15 C 2.504933 3.765254 3.670312 4.421770 4.172119 16 H 4.228713 3.486693 4.925547 5.933621 4.611028 17 H 3.508813 4.243786 4.579477 5.386400 4.876496 18 H 4.617827 2.766819 4.872942 5.919490 4.089903 19 H 2.780598 4.624553 4.035614 4.584953 4.810318 6 7 8 9 10 6 H 0.000000 7 H 2.460379 0.000000 8 H 4.323971 4.861071 0.000000 9 C 3.431454 2.191275 3.482822 0.000000 10 C 3.934987 3.471012 2.225497 1.486509 0.000000 11 O 3.810729 3.671389 2.057868 2.829615 2.342473 12 O 3.473765 3.021441 4.596344 3.895028 4.395708 13 S 3.457233 2.631563 3.573944 2.693422 3.070235 14 C 4.482518 2.684148 4.661484 1.338757 2.487596 15 C 5.213519 4.661428 2.710853 2.502264 1.334770 16 H 5.448163 3.763622 4.964844 2.134860 2.773753 17 H 5.877005 4.972340 3.791164 2.797708 2.130601 18 H 4.671852 2.514070 5.595405 2.134228 3.487042 19 H 5.848231 5.595230 2.534435 3.498571 2.132979 11 12 13 14 15 11 O 0.000000 12 O 2.726814 0.000000 13 S 1.621637 1.444828 0.000000 14 C 3.959018 4.751634 3.593559 0.000000 15 C 3.303539 5.593835 4.199890 2.987332 0.000000 16 H 4.508353 5.645385 4.381694 1.080068 2.759027 17 H 4.168552 6.234242 4.817777 2.769933 1.082183 18 H 4.672645 4.887253 3.957066 1.079376 4.066519 19 H 3.641910 6.195030 4.833785 4.066127 1.080792 16 17 18 19 16 H 0.000000 17 H 2.171437 0.000000 18 H 1.799408 3.796624 0.000000 19 H 3.787605 1.803748 5.145476 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): 1.6005795 0.9730035 0.8709889 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 350.1136561658 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000379 -0.000001 0.000223 Rot= 1.000000 0.000058 0.000034 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) = -0.232490346281E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-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=9.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=7.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.25D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-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 0.011058866 0.005175961 -0.011392759 2 6 0.012228525 -0.002056915 -0.018123723 3 6 0.000722869 0.001140353 0.000496844 4 1 -0.001827837 0.000105827 0.000517315 5 6 0.000241644 -0.000787237 0.000205472 6 1 -0.001624075 0.000622001 0.000824557 7 1 0.000826559 -0.000190205 -0.001065494 8 1 0.000193722 0.000139866 -0.000161325 9 6 0.001300722 0.000505567 -0.002042867 10 6 0.000654184 0.000831320 -0.001104805 11 8 -0.007638478 -0.014520839 0.004901718 12 8 -0.002191631 -0.005387949 0.002750936 13 16 -0.013377134 0.016265895 0.018195924 14 6 0.000184429 0.000223922 0.002434987 15 6 -0.000453535 -0.001563823 0.002260475 16 1 -0.000351459 -0.000081661 0.000841677 17 1 -0.000396598 -0.000400402 0.000705470 18 1 0.000214998 0.000078598 -0.000156185 19 1 0.000234229 -0.000100281 -0.000088216 ------------------------------------------------------------------- Cartesian Forces: Max 0.018195924 RMS 0.005783308 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 = 0.000007796 at pt 33 Maximum DWI gradient std dev = 0.006714785 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30257 NET REACTION COORDINATE UP TO THIS POINT = 2.72781 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559602 -1.462834 -0.112040 2 6 0 0.267400 0.814417 0.966912 3 6 0 0.098362 -1.574039 1.223338 4 1 0 0.275999 -2.552123 1.647753 5 6 0 0.522852 -0.409338 1.751131 6 1 0 1.103792 -0.332208 2.666264 7 1 0 0.634476 1.739875 1.430909 8 1 0 -0.863520 -2.420543 -0.573589 9 6 0 -1.100039 0.923164 0.368358 10 6 0 -1.611013 -0.362872 -0.173244 11 8 0 0.474983 -0.953933 -1.051017 12 8 0 2.698650 0.462242 -0.332838 13 16 0 1.301816 0.419526 -0.707531 14 6 0 -1.731131 2.092475 0.208039 15 6 0 -2.786699 -0.523109 -0.783838 16 1 0 -2.679587 2.193519 -0.299403 17 1 0 -3.509838 0.273368 -0.900843 18 1 0 -1.353642 3.031883 0.582365 19 1 0 -3.118544 -1.460416 -1.207627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.652158 0.000000 3 C 1.492822 2.408122 0.000000 4 H 2.231961 3.434707 1.080894 0.000000 5 C 2.398534 1.475748 1.347325 2.159433 0.000000 6 H 3.429893 2.214069 2.152921 2.578881 1.086696 7 H 3.750181 1.098413 3.363410 4.312398 2.175803 8 H 1.105713 3.757271 2.206974 2.500035 3.372135 9 C 2.493159 1.496657 2.898824 3.950690 2.514239 10 C 1.522868 2.492870 2.517803 3.416089 2.873806 11 O 1.486951 2.691132 2.387272 3.142795 2.854980 12 O 3.790893 2.779272 3.650975 4.344925 3.136347 13 S 2.713441 2.007415 3.025038 3.928149 2.709026 14 C 3.757014 2.490672 4.221516 5.260574 3.704138 15 C 2.508856 3.765850 3.668349 4.405639 4.170389 16 H 4.230645 3.491448 4.922421 5.920137 4.608163 17 H 3.512904 4.248384 4.576479 5.367616 4.874591 18 H 4.616836 2.773592 4.871723 5.913705 4.090140 19 H 2.783613 4.622564 4.033731 4.568144 4.808199 6 7 8 9 10 6 H 0.000000 7 H 2.457618 0.000000 8 H 4.327598 4.855006 0.000000 9 C 3.422456 2.191934 3.481894 0.000000 10 C 3.928602 3.469449 2.225541 1.486041 0.000000 11 O 3.821011 3.666333 2.042173 2.831751 2.339063 12 O 3.488457 3.000660 4.588841 3.890265 4.390840 13 S 3.462198 2.600306 3.573878 2.679570 3.063034 14 C 4.467522 2.686231 4.661655 1.338382 2.487677 15 C 5.203419 4.661614 2.709812 2.502815 1.334443 16 H 5.430325 3.766004 4.966170 2.134169 2.773608 17 H 5.863152 4.976249 3.790416 2.800042 2.130666 18 H 4.658190 2.518319 5.595123 2.134668 3.487341 19 H 5.840206 5.593648 2.531597 3.498506 2.132416 11 12 13 14 15 11 O 0.000000 12 O 2.732404 0.000000 13 S 1.639519 1.446847 0.000000 14 C 3.966455 4.751122 3.582707 0.000000 15 C 3.300843 5.591366 4.196467 2.989870 0.000000 16 H 4.519147 5.650121 4.377806 1.080405 2.761561 17 H 4.172244 6.237277 4.817753 2.775350 1.082125 18 H 4.679587 4.884846 3.942043 1.079400 4.069169 19 H 3.632422 6.188830 4.829478 4.068423 1.080862 16 17 18 19 16 H 0.000000 17 H 2.176701 0.000000 18 H 1.799582 3.802432 0.000000 19 H 3.790620 1.803673 5.147786 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): 1.6045248 0.9768186 0.8721073 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 350.3367018258 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000424 -0.000005 0.000279 Rot= 1.000000 0.000075 0.000017 0.000037 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) = -0.262098558018E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-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=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.94D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.58D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006251157 0.002372779 -0.006761882 2 6 0.009887442 -0.001747992 -0.014486191 3 6 -0.000483896 0.001005753 0.000397407 4 1 -0.001484549 0.000202740 0.000452083 5 6 -0.000203707 0.000172709 -0.000405792 6 1 -0.001378749 0.000567344 0.000533035 7 1 0.000757222 -0.000119345 -0.000956205 8 1 0.000059013 0.000044906 -0.000060012 9 6 0.001822173 0.000421436 -0.002420432 10 6 0.000968237 0.000555095 -0.001113855 11 8 -0.001721571 -0.010838709 0.000970954 12 8 -0.002528028 -0.005810766 0.002656730 13 16 -0.011722818 0.015215902 0.014608106 14 6 0.000407191 0.000087153 0.002721361 15 6 -0.000391651 -0.001596820 0.002416338 16 1 -0.000323737 -0.000084486 0.000915921 17 1 -0.000337075 -0.000381254 0.000648428 18 1 0.000233307 0.000052191 -0.000114171 19 1 0.000190041 -0.000118636 -0.000001825 ------------------------------------------------------------------- Cartesian Forces: Max 0.015215902 RMS 0.004568891 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 = 0.000005159 at pt 33 Maximum DWI gradient std dev = 0.007476369 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30212 NET REACTION COORDINATE UP TO THIS POINT = 3.02992 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551274 -1.460229 -0.121429 2 6 0 0.282570 0.812028 0.944626 3 6 0 0.096542 -1.571998 1.224106 4 1 0 0.249169 -2.549832 1.658027 5 6 0 0.521901 -0.408624 1.749799 6 1 0 1.079882 -0.321296 2.677302 7 1 0 0.648701 1.737909 1.412793 8 1 0 -0.862932 -2.420618 -0.574561 9 6 0 -1.096536 0.923816 0.363842 10 6 0 -1.609026 -0.362174 -0.175303 11 8 0 0.475433 -0.966310 -1.051149 12 8 0 2.695218 0.454213 -0.329343 13 16 0 1.294658 0.429156 -0.699282 14 6 0 -1.730221 2.092520 0.213117 15 6 0 -2.787319 -0.525971 -0.779409 16 1 0 -2.686638 2.191998 -0.280192 17 1 0 -3.516457 0.266097 -0.888071 18 1 0 -1.348501 3.032825 0.580928 19 1 0 -3.115298 -1.463286 -1.206479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.644792 0.000000 3 C 1.497539 2.407550 0.000000 4 H 2.234817 3.436882 1.080621 0.000000 5 C 2.399807 1.481747 1.345631 2.160458 0.000000 6 H 3.433764 2.218625 2.154760 2.587542 1.085924 7 H 3.744578 1.100222 3.360947 4.313292 2.176523 8 H 1.106710 3.751014 2.208156 2.497582 3.371725 9 C 2.493285 1.500580 2.896995 3.943611 2.513088 10 C 1.525604 2.492214 2.516145 3.405854 2.872112 11 O 1.470531 2.680075 2.384786 3.146168 2.856306 12 O 3.774655 2.751708 3.643055 4.353973 3.128997 13 S 2.703915 1.968083 3.023164 3.940092 2.701301 14 C 3.758173 2.495214 4.217565 5.249494 3.699887 15 C 2.511110 3.766531 3.664001 4.388322 4.166725 16 H 4.233645 3.495811 4.916978 5.904288 4.602046 17 H 3.515715 4.253166 4.570957 5.347150 4.870518 18 H 4.616970 2.779317 4.868903 5.905824 4.087570 19 H 2.784162 4.620585 4.029327 4.550342 4.804279 6 7 8 9 10 6 H 0.000000 7 H 2.454633 0.000000 8 H 4.330853 4.850563 0.000000 9 C 3.411627 2.192921 3.481438 0.000000 10 C 3.920364 3.468391 2.225591 1.485629 0.000000 11 O 3.831808 3.662490 2.033069 2.836523 2.340311 12 O 3.500091 2.978446 4.580962 3.883095 4.383689 13 S 3.465636 2.567286 3.576586 2.663218 3.054855 14 C 4.449202 2.687796 4.662730 1.337963 2.488189 15 C 5.190953 4.662311 2.708305 2.503528 1.334222 16 H 5.408336 3.767876 4.968782 2.133422 2.774175 17 H 5.846644 4.980839 3.789185 2.802837 2.130975 18 H 4.641331 2.521433 5.595622 2.135072 3.487948 19 H 5.829873 5.592488 2.527639 3.498508 2.131812 11 12 13 14 15 11 O 0.000000 12 O 2.732460 0.000000 13 S 1.655979 1.448810 0.000000 14 C 3.977401 4.750034 3.570595 0.000000 15 C 3.303527 5.587623 4.192997 2.993169 0.000000 16 H 4.535193 5.655678 4.374240 1.080733 2.765269 17 H 4.180981 6.239589 4.817578 2.781919 1.082046 18 H 4.688656 4.881546 3.924834 1.079430 4.072561 19 H 3.628285 6.181283 4.825588 4.071541 1.080979 16 17 18 19 16 H 0.000000 17 H 2.183394 0.000000 18 H 1.799759 3.809564 0.000000 19 H 3.795110 1.803629 5.150865 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): 1.6079607 0.9807613 0.8732470 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 350.5331406071 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000442 -0.000007 0.000363 Rot= 1.000000 0.000084 -0.000010 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) = -0.284585794655E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-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=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.72D-08 Max=4.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.22D-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 0.003322519 0.000640537 -0.003885433 2 6 0.006841605 -0.001020128 -0.010009538 3 6 -0.001448353 0.000954179 0.000429643 4 1 -0.001096664 0.000257213 0.000378007 5 6 -0.000638791 0.000789251 -0.000825206 6 1 -0.001025386 0.000461850 0.000251915 7 1 0.000570754 -0.000039963 -0.000699184 8 1 0.000018012 -0.000013139 -0.000026097 9 6 0.001981621 0.000335392 -0.002550490 10 6 0.001208055 0.000257316 -0.001190237 11 8 0.001955182 -0.007671268 -0.000860749 12 8 -0.002612053 -0.006017411 0.002448113 13 16 -0.009142143 0.013154886 0.009667116 14 6 0.000538597 -0.000019899 0.002858856 15 6 -0.000313893 -0.001552782 0.002477938 16 1 -0.000249843 -0.000067002 0.000906267 17 1 -0.000249667 -0.000330738 0.000553319 18 1 0.000224404 0.000016850 -0.000031882 19 1 0.000116043 -0.000135143 0.000107643 ------------------------------------------------------------------- Cartesian Forces: Max 0.013154886 RMS 0.003447929 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 = 0.000003183 at pt 33 Maximum DWI gradient std dev = 0.007828838 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30203 NET REACTION COORDINATE UP TO THIS POINT = 3.33195 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544830 -1.459528 -0.129172 2 6 0 0.295676 0.810817 0.925206 3 6 0 0.092249 -1.569344 1.225141 4 1 0 0.222957 -2.545527 1.669369 5 6 0 0.519686 -0.406515 1.747476 6 1 0 1.057537 -0.310052 2.685161 7 1 0 0.661483 1.737270 1.396636 8 1 0 -0.861978 -2.421699 -0.575889 9 6 0 -1.091965 0.924469 0.357832 10 6 0 -1.605816 -0.361845 -0.178412 11 8 0 0.480751 -0.978026 -1.052967 12 8 0 2.690685 0.443078 -0.325091 13 16 0 1.287485 0.440036 -0.692771 14 6 0 -1.728892 2.092470 0.220152 15 6 0 -2.787999 -0.529734 -0.773343 16 1 0 -2.694250 2.190940 -0.256205 17 1 0 -3.522985 0.257917 -0.873476 18 1 0 -1.342249 3.033125 0.582012 19 1 0 -3.113189 -1.467580 -1.201730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.640574 0.000000 3 C 1.500697 2.407594 0.000000 4 H 2.236881 3.438621 1.080443 0.000000 5 C 2.400799 1.486003 1.344510 2.160907 0.000000 6 H 3.436472 2.221310 2.156213 2.593397 1.085284 7 H 3.742032 1.101988 3.359633 4.313820 2.176927 8 H 1.107209 3.747347 2.209246 2.496718 3.371644 9 C 2.493987 1.503456 2.893733 3.935737 2.509991 10 C 1.527424 2.491742 2.512257 3.395169 2.868588 11 O 1.461868 2.673458 2.385449 3.151925 2.858430 12 O 3.758570 2.726635 3.633858 4.358820 3.119387 13 S 2.698772 1.933652 3.024001 3.953039 2.694618 14 C 3.760416 2.497722 4.211346 5.236503 3.692391 15 C 2.512226 3.767120 3.656576 4.369910 4.160588 16 H 4.238168 3.498590 4.909043 5.886600 4.592484 17 H 3.517530 4.257127 4.562126 5.325171 4.863543 18 H 4.617965 2.781948 4.863550 5.895217 4.081206 19 H 2.783328 4.619015 4.021801 4.531561 4.798067 6 7 8 9 10 6 H 0.000000 7 H 2.451261 0.000000 8 H 4.333363 4.848589 0.000000 9 C 3.400127 2.194161 3.481604 0.000000 10 C 3.911033 3.468098 2.225821 1.485330 0.000000 11 O 3.840895 3.661428 2.028477 2.843110 2.344842 12 O 3.506564 2.959213 4.570696 3.873830 4.373709 13 S 3.467842 2.537778 3.580975 2.645794 3.046107 14 C 4.428608 2.687783 4.665077 1.337482 2.489511 15 C 5.176645 4.663372 2.707042 2.504155 1.334049 16 H 5.383540 3.768109 4.973516 2.132676 2.776231 17 H 5.828179 4.985145 3.788121 2.805400 2.131375 18 H 4.621584 2.521467 5.597009 2.135259 3.489060 19 H 5.817451 5.592022 2.523880 3.498496 2.131197 11 12 13 14 15 11 O 0.000000 12 O 2.726380 0.000000 13 S 1.670767 1.450574 0.000000 14 C 3.991403 4.748731 3.558441 0.000000 15 C 3.311174 5.582407 4.190050 2.997448 0.000000 16 H 4.556074 5.661916 4.371553 1.080985 2.770973 17 H 4.194005 6.240570 4.817307 2.789332 1.081956 18 H 4.699555 4.878087 3.907004 1.079476 4.076904 19 H 3.630178 6.172848 4.823274 4.075779 1.081119 16 17 18 19 16 H 0.000000 17 H 2.191895 0.000000 18 H 1.799942 3.817831 0.000000 19 H 3.801880 1.803614 5.155027 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): 1.6105612 0.9846938 0.8744500 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 350.7050284706 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000438 -0.000002 0.000485 Rot= 1.000000 0.000074 -0.000045 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) = -0.300991928324E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-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=1.29D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.22D-07 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.00D-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 0.002101399 -0.000003009 -0.002516960 2 6 0.003809065 -0.000143691 -0.005690167 3 6 -0.001911696 0.000948627 0.000392903 4 1 -0.000761044 0.000259681 0.000278230 5 6 -0.000963800 0.001028443 -0.000853718 6 1 -0.000663364 0.000323094 0.000072035 7 1 0.000325209 0.000023621 -0.000389427 8 1 0.000054058 -0.000028877 -0.000050997 9 6 0.001610224 0.000279990 -0.002290566 10 6 0.001313836 0.000049835 -0.001336737 11 8 0.003457882 -0.005128295 -0.000941647 12 8 -0.002400574 -0.005919765 0.002057827 13 16 -0.006100890 0.010265151 0.004558763 14 6 0.000458172 -0.000043247 0.002767670 15 6 -0.000234134 -0.001456444 0.002418036 16 1 -0.000144481 -0.000026543 0.000779905 17 1 -0.000161868 -0.000266026 0.000454325 18 1 0.000175929 -0.000016743 0.000084820 19 1 0.000036077 -0.000145801 0.000205705 ------------------------------------------------------------------- Cartesian Forces: Max 0.010265151 RMS 0.002451445 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 = 0.000002014 at pt 33 Maximum DWI gradient std dev = 0.009034274 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30175 NET REACTION COORDINATE UP TO THIS POINT = 3.63370 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.538447 -1.459524 -0.136702 2 6 0 0.304817 0.811691 0.910920 3 6 0 0.085599 -1.565764 1.226227 4 1 0 0.197886 -2.539460 1.680526 5 6 0 0.515790 -0.403088 1.744849 6 1 0 1.038176 -0.299844 2.690009 7 1 0 0.669998 1.738484 1.385375 8 1 0 -0.858569 -2.422983 -0.579148 9 6 0 -1.087433 0.925215 0.350938 10 6 0 -1.601174 -0.361793 -0.183220 11 8 0 0.490323 -0.988581 -1.054783 12 8 0 2.685316 0.428070 -0.320352 13 16 0 1.281221 0.451366 -0.689474 14 6 0 -1.727787 2.092562 0.229355 15 6 0 -2.788820 -0.534685 -0.765277 16 1 0 -2.701386 2.191516 -0.230008 17 1 0 -3.529228 0.248853 -0.856611 18 1 0 -1.336341 3.032361 0.588505 19 1 0 -3.113063 -1.473786 -1.191937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.639512 0.000000 3 C 1.502763 2.408271 0.000000 4 H 2.238474 3.440049 1.080314 0.000000 5 C 2.401605 1.488501 1.343819 2.160853 0.000000 6 H 3.438153 2.222270 2.156993 2.596348 1.084838 7 H 3.742234 1.103363 3.359301 4.314024 2.177001 8 H 1.107470 3.746583 2.210352 2.497156 3.371913 9 C 2.495228 1.504934 2.889137 3.927317 2.505534 10 C 1.528583 2.491387 2.506250 3.384139 2.863685 11 O 1.457061 2.671961 2.387457 3.157951 2.860313 12 O 3.740239 2.707392 3.622956 4.358561 3.108492 13 S 2.695969 1.909046 3.027910 3.966806 2.691079 14 C 3.763754 2.497327 4.203032 5.222044 3.682205 15 C 2.512889 3.767354 3.645751 4.349884 4.151927 16 H 4.244656 3.498984 4.899496 5.868394 4.580639 17 H 3.518749 4.259208 4.549509 5.301239 4.853328 18 H 4.619480 2.780059 4.855035 5.881458 4.070606 19 H 2.782511 4.618151 4.010912 4.510996 4.789539 6 7 8 9 10 6 H 0.000000 7 H 2.447938 0.000000 8 H 4.335061 4.849090 0.000000 9 C 3.389725 2.195456 3.482509 0.000000 10 C 3.901980 3.468411 2.226370 1.485142 0.000000 11 O 3.846813 3.663815 2.025647 2.850961 2.350924 12 O 3.507877 2.947575 4.555722 3.864119 4.360812 13 S 3.470489 2.516995 3.585074 2.630116 3.037387 14 C 4.407831 2.685355 4.668979 1.336987 2.492009 15 C 5.161400 4.664336 2.706692 2.504389 1.333861 16 H 5.358890 3.765758 4.981111 2.132103 2.780655 17 H 5.808681 4.987886 3.787891 2.806779 2.131605 18 H 4.599808 2.516847 5.599327 2.135055 3.490842 19 H 5.803485 5.592206 2.521751 3.498407 2.130692 11 12 13 14 15 11 O 0.000000 12 O 2.713721 0.000000 13 S 1.682979 1.451991 0.000000 14 C 4.007801 4.748494 3.548507 0.000000 15 C 3.323043 5.575932 4.188469 3.002917 0.000000 16 H 4.580423 5.668727 4.370399 1.081065 2.779627 17 H 4.210381 6.240213 4.817610 2.797102 1.081886 18 H 4.712226 4.876687 3.891837 1.079556 4.082431 19 H 3.638492 6.164245 4.823734 4.081409 1.081242 16 17 18 19 16 H 0.000000 17 H 2.202701 0.000000 18 H 1.800093 3.826883 0.000000 19 H 3.811722 1.803642 5.160628 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): 1.6121190 0.9882607 0.8756467 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 350.8497042324 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000432 0.000005 0.000633 Rot= 1.000000 0.000041 -0.000080 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) = -0.312601445335E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=1.29D-02 Max=9.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.63D-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 0.001618988 -0.000010023 -0.001820171 2 6 0.001602117 0.000449694 -0.002667152 3 6 -0.001810394 0.000916800 0.000232985 4 1 -0.000503961 0.000222094 0.000165241 5 6 -0.001126516 0.000994946 -0.000563328 6 1 -0.000397719 0.000196541 0.000012847 7 1 0.000126499 0.000052034 -0.000166126 8 1 0.000099941 -0.000016009 -0.000084126 9 6 0.000894932 0.000297899 -0.001697858 10 6 0.001193015 0.000005456 -0.001423458 11 8 0.003666447 -0.003046905 -0.000449134 12 8 -0.001924980 -0.005440645 0.001481916 13 16 -0.003308341 0.007083993 0.000938003 14 6 0.000133743 -0.000005083 0.002445457 15 6 -0.000179495 -0.001326192 0.002212386 16 1 -0.000060996 0.000017539 0.000558386 17 1 -0.000100615 -0.000212594 0.000372461 18 1 0.000091967 -0.000036275 0.000198703 19 1 -0.000014631 -0.000143270 0.000252967 ------------------------------------------------------------------- Cartesian Forces: Max 0.007083993 RMS 0.001696977 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 = 0.000000948 at pt 33 Maximum DWI gradient std dev = 0.009984064 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30120 NET REACTION COORDINATE UP TO THIS POINT = 3.93490 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531470 -1.458938 -0.144452 2 6 0 0.309509 0.814539 0.901779 3 6 0 0.077847 -1.561242 1.226849 4 1 0 0.175407 -2.532454 1.689507 5 6 0 0.510109 -0.398611 1.742853 6 1 0 1.021222 -0.291276 2.693416 7 1 0 0.673646 1.741381 1.378767 8 1 0 -0.852078 -2.423383 -0.584860 9 6 0 -1.084409 0.926360 0.344389 10 6 0 -1.595650 -0.361572 -0.189715 11 8 0 0.502917 -0.996749 -1.055828 12 8 0 2.680081 0.409574 -0.315938 13 16 0 1.276897 0.461678 -0.689417 14 6 0 -1.728272 2.092992 0.240227 15 6 0 -2.789977 -0.540884 -0.755462 16 1 0 -2.707595 2.194105 -0.206064 17 1 0 -3.535674 0.238625 -0.837448 18 1 0 -1.333649 3.030515 0.602244 19 1 0 -3.114658 -1.481960 -1.177632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.640178 0.000000 3 C 1.504061 2.409082 0.000000 4 H 2.239535 3.441055 1.080196 0.000000 5 C 2.402311 1.489758 1.343437 2.160592 0.000000 6 H 3.439154 2.222459 2.157218 2.597328 1.084586 7 H 3.743600 1.104151 3.359372 4.313985 2.176895 8 H 1.107657 3.747468 2.211410 2.498072 3.372462 9 C 2.496869 1.505389 2.884050 3.919168 2.500748 10 C 1.529294 2.490828 2.499291 3.373551 2.858394 11 O 1.454022 2.674023 2.389551 3.162675 2.861894 12 O 3.719516 2.695634 3.610531 4.353244 3.098477 13 S 2.693686 1.895325 3.033481 3.979622 2.691468 14 C 3.767826 2.494923 4.193914 5.207605 3.671011 15 C 2.513366 3.767019 3.632506 4.328709 4.141544 16 H 4.252533 3.497632 4.890251 5.851944 4.568816 17 H 3.519546 4.259344 4.534134 5.276030 4.840701 18 H 4.621280 2.774930 4.844242 5.865664 4.057011 19 H 2.782238 4.617659 3.997486 4.488713 4.779311 6 7 8 9 10 6 H 0.000000 7 H 2.445569 0.000000 8 H 4.336153 4.850662 0.000000 9 C 3.381456 2.196578 3.484001 0.000000 10 C 3.894278 3.468754 2.227130 1.485060 0.000000 11 O 3.850086 3.667937 2.023143 2.859819 2.357454 12 O 3.507024 2.944745 4.535869 3.856746 4.346547 13 S 3.475035 2.505781 3.587066 2.619247 3.029682 14 C 4.388916 2.681252 4.673984 1.336577 2.495460 15 C 5.146095 4.664799 2.707094 2.504284 1.333656 16 H 5.337432 3.761574 4.990754 2.131879 2.787144 17 H 5.789049 4.988813 3.788373 2.806852 2.131545 18 H 4.577413 2.508801 5.602333 2.134497 3.493150 19 H 5.788630 5.592526 2.521294 3.498352 2.130407 11 12 13 14 15 11 O 0.000000 12 O 2.695408 0.000000 13 S 1.691246 1.452972 0.000000 14 C 4.025477 4.751504 3.543510 0.000000 15 C 3.337841 5.569388 4.189147 3.009305 0.000000 16 H 4.605544 5.676590 4.371625 1.080959 2.790841 17 H 4.228954 6.239936 4.820011 2.804775 1.081859 18 H 4.726631 4.880821 3.883589 1.079692 4.088906 19 H 3.652001 6.156250 4.827198 4.088113 1.081328 16 17 18 19 16 H 0.000000 17 H 2.215460 0.000000 18 H 1.800187 3.836181 0.000000 19 H 3.824016 1.803716 5.167435 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): 1.6130230 0.9908945 0.8765654 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 350.9575748605 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000443 0.000010 0.000738 Rot= 1.000000 -0.000001 -0.000102 -0.000017 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) = -0.320916537680E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-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=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-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 0.001279258 0.000187080 -0.001360041 2 6 0.000498372 0.000614375 -0.001253897 3 6 -0.001360610 0.000823922 0.000031147 4 1 -0.000315790 0.000164105 0.000075559 5 6 -0.001121258 0.000870343 -0.000258309 6 1 -0.000262091 0.000123199 0.000014059 7 1 0.000029605 0.000054134 -0.000074936 8 1 0.000110236 0.000006280 -0.000091124 9 6 0.000274295 0.000363681 -0.001092840 10 6 0.000855019 0.000073867 -0.001299714 11 8 0.003140401 -0.001540783 -0.000153923 12 8 -0.001289461 -0.004627827 0.000885900 13 16 -0.001268693 0.004354925 -0.000452820 14 6 -0.000285064 0.000010668 0.002005654 15 6 -0.000149711 -0.001159770 0.001888339 16 1 -0.000045439 0.000032568 0.000345082 17 1 -0.000069930 -0.000181802 0.000304955 18 1 0.000001581 -0.000043714 0.000247387 19 1 -0.000020720 -0.000125252 0.000239522 ------------------------------------------------------------------- Cartesian Forces: Max 0.004627827 RMS 0.001190142 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 = 0.000000323 at pt 26 Maximum DWI gradient std dev = 0.010280720 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30163 NET REACTION COORDINATE UP TO THIS POINT = 4.23653 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524223 -1.457031 -0.152401 2 6 0 0.311155 0.818626 0.895294 3 6 0 0.070511 -1.555926 1.226521 4 1 0 0.156709 -2.525159 1.695297 5 6 0 0.502913 -0.393194 1.741632 6 1 0 1.004350 -0.283210 2.696869 7 1 0 0.674254 1.745513 1.373829 8 1 0 -0.843811 -2.422273 -0.592232 9 6 0 -1.083384 0.928238 0.338712 10 6 0 -1.590294 -0.360751 -0.196982 11 8 0 0.516439 -1.001970 -1.056619 12 8 0 2.676260 0.388715 -0.312435 13 16 0 1.275130 0.469998 -0.690851 14 6 0 -1.731702 2.093515 0.252103 15 6 0 -2.791655 -0.548177 -0.744462 16 1 0 -2.714511 2.197015 -0.185539 17 1 0 -3.543210 0.226676 -0.816463 18 1 0 -1.336471 3.028077 0.621522 19 1 0 -3.116620 -1.491784 -1.160867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.640859 0.000000 3 C 1.504963 2.409589 0.000000 4 H 2.240213 3.441621 1.080090 0.000000 5 C 2.402940 1.490492 1.343226 2.160388 0.000000 6 H 3.439873 2.222664 2.157262 2.597686 1.084441 7 H 3.744598 1.104517 3.359420 4.313912 2.176857 8 H 1.107827 3.748347 2.212330 2.498883 3.373092 9 C 2.498672 1.505502 2.879366 3.912045 2.496138 10 C 1.529812 2.489881 2.492605 3.364134 2.853208 11 O 1.451780 2.677064 2.391327 3.165841 2.863739 12 O 3.698037 2.690196 3.597213 4.343937 3.090956 13 S 2.690918 1.888556 3.038386 3.989428 2.694141 14 C 3.772003 2.492449 4.185198 5.194329 3.660044 15 C 2.513524 3.766216 3.618332 4.307404 4.130238 16 H 4.260342 3.496115 4.882093 5.837840 4.557960 17 H 3.519962 4.258714 4.517791 5.250803 4.826925 18 H 4.623299 2.769711 4.833084 5.849872 4.042657 19 H 2.781858 4.616864 3.982654 4.465447 4.767853 6 7 8 9 10 6 H 0.000000 7 H 2.444405 0.000000 8 H 4.336989 4.851841 0.000000 9 C 3.374483 2.197429 3.485682 0.000000 10 C 3.887488 3.468714 2.227854 1.485065 0.000000 11 O 3.852705 3.671600 2.020692 2.869161 2.363993 12 O 3.507517 2.948291 4.513407 3.853570 4.333419 13 S 3.480990 2.500180 3.586763 2.613919 3.024022 14 C 4.371691 2.677312 4.679060 1.336297 2.499019 15 C 5.130557 4.664836 2.707307 2.504248 1.333466 16 H 5.318808 3.757554 5.000275 2.131951 2.793951 17 H 5.769210 4.989113 3.788663 2.806664 2.131363 18 H 4.555341 2.500790 5.605554 2.133860 3.495502 19 H 5.772795 5.592450 2.520876 3.498470 2.130253 11 12 13 14 15 11 O 0.000000 12 O 2.674442 0.000000 13 S 1.695903 1.453607 0.000000 14 C 4.043380 4.759745 3.544857 0.000000 15 C 3.353633 5.564397 4.192648 3.015822 0.000000 16 H 4.629398 5.687396 4.376662 1.080814 2.802575 17 H 4.248293 6.241964 4.826115 2.812203 1.081858 18 H 4.742437 4.892905 3.884141 1.079853 4.095494 19 H 3.667410 6.149274 4.832904 4.094979 1.081383 16 17 18 19 16 H 0.000000 17 H 2.228686 0.000000 18 H 1.800280 3.845172 0.000000 19 H 3.836691 1.803801 5.174455 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): 1.6142837 0.9922530 0.8768859 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 351.0274095905 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000497 0.000007 0.000770 Rot= 1.000000 -0.000026 -0.000111 -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) = -0.326970482320E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.51D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-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 0.000924083 0.000316906 -0.001006688 2 6 0.000087485 0.000577216 -0.000744968 3 6 -0.000866084 0.000702511 -0.000130158 4 1 -0.000184654 0.000112956 0.000021788 5 6 -0.000979111 0.000756915 -0.000117264 6 1 -0.000198921 0.000091227 0.000013067 7 1 -0.000002117 0.000050955 -0.000051761 8 1 0.000089407 0.000021082 -0.000076144 9 6 -0.000064515 0.000405196 -0.000692480 10 6 0.000459425 0.000133477 -0.001002127 11 8 0.002233542 -0.000617139 -0.000147164 12 8 -0.000656208 -0.003662511 0.000471877 13 16 0.000079763 0.002408559 -0.000488006 14 6 -0.000613984 -0.000046124 0.001561991 15 6 -0.000124118 -0.000953852 0.001517881 16 1 -0.000063651 0.000012830 0.000218442 17 1 -0.000048963 -0.000160924 0.000240413 18 1 -0.000064533 -0.000048790 0.000216959 19 1 -0.000006847 -0.000100490 0.000194341 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662511 RMS 0.000832005 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 = 0.000000159 at pt 25 Maximum DWI gradient std dev = 0.012491813 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30206 NET REACTION COORDINATE UP TO THIS POINT = 4.53859 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517420 -1.453851 -0.160404 2 6 0 0.311217 0.823689 0.889293 3 6 0 0.064472 -1.549823 1.224973 4 1 0 0.142255 -2.517570 1.698076 5 6 0 0.494806 -0.386668 1.740548 6 1 0 0.986601 -0.274346 2.700385 7 1 0 0.673283 1.750910 1.368327 8 1 0 -0.835430 -2.419827 -0.600156 9 6 0 -1.084031 0.930853 0.333626 10 6 0 -1.585985 -0.359364 -0.203929 11 8 0 0.528570 -1.004220 -1.058174 12 8 0 2.674877 0.366485 -0.309496 13 16 0 1.276388 0.476043 -0.692178 14 6 0 -1.738847 2.093480 0.264582 15 6 0 -2.794004 -0.556294 -0.732724 16 1 0 -2.724548 2.197681 -0.166105 17 1 0 -3.552107 0.213018 -0.794614 18 1 0 -1.345472 3.025458 0.642744 19 1 0 -3.118207 -1.502845 -1.143117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641153 0.000000 3 C 1.505682 2.409797 0.000000 4 H 2.240674 3.441903 1.080005 0.000000 5 C 2.403560 1.491075 1.343106 2.160287 0.000000 6 H 3.440555 2.223033 2.157314 2.597999 1.084326 7 H 3.745035 1.104674 3.359470 4.314006 2.177072 8 H 1.107981 3.748820 2.213103 2.499458 3.373745 9 C 2.500385 1.505644 2.875293 3.906037 2.491589 10 C 1.530237 2.488800 2.486556 3.355934 2.848057 11 O 1.449915 2.679762 2.392871 3.168025 2.866245 12 O 3.677854 2.689428 3.583440 4.331546 3.085875 13 S 2.687939 1.885063 3.041108 3.995158 2.696905 14 C 3.775718 2.491062 4.177076 5.182204 3.649495 15 C 2.513164 3.765327 3.604242 4.286842 4.118510 16 H 4.266746 3.495366 4.874168 5.824717 4.547354 17 H 3.519943 4.258372 4.501776 5.226656 4.812918 18 H 4.625464 2.766439 4.822875 5.835428 4.029193 19 H 2.780686 4.615668 3.967304 4.442146 4.755548 6 7 8 9 10 6 H 0.000000 7 H 2.444219 0.000000 8 H 4.337793 4.852441 0.000000 9 C 3.367724 2.198010 3.487235 0.000000 10 C 3.880781 3.468362 2.228416 1.485121 0.000000 11 O 3.856070 3.674179 2.018469 2.877863 2.370004 12 O 3.510031 2.956028 4.491132 3.855062 4.323534 13 S 3.486623 2.496939 3.585289 2.613561 3.021501 14 C 4.355204 2.674691 4.683361 1.336133 2.501862 15 C 5.114558 4.664728 2.706722 2.504540 1.333310 16 H 5.300972 3.754908 5.007848 2.132107 2.799327 17 H 5.749122 4.989724 3.788142 2.807065 2.131236 18 H 4.534440 2.495258 5.608571 2.133372 3.497387 19 H 5.755967 5.591928 2.519272 3.498789 2.130100 11 12 13 14 15 11 O 0.000000 12 O 2.654427 0.000000 13 S 1.698341 1.454036 0.000000 14 C 4.060370 4.774205 3.552904 0.000000 15 C 3.368390 5.562311 4.199458 3.021470 0.000000 16 H 4.650885 5.703299 4.387285 1.080720 2.812518 17 H 4.266504 6.247737 4.836738 2.818855 1.081846 18 H 4.758514 4.913258 3.893030 1.079969 4.101110 19 H 3.681687 6.144032 4.840640 4.100951 1.081429 16 17 18 19 16 H 0.000000 17 H 2.240260 0.000000 18 H 1.800361 3.852928 0.000000 19 H 3.847520 1.803860 5.180484 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): 1.6168458 0.9921955 0.8763647 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 351.0616826222 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000586 -0.000002 0.000754 Rot= 1.000000 -0.000031 -0.000117 -0.000098 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) = -0.331338328816E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9990 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=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.71D-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 0.000582056 0.000328422 -0.000707634 2 6 -0.000032765 0.000499733 -0.000555704 3 6 -0.000475394 0.000584392 -0.000208077 4 1 -0.000097884 0.000077482 -0.000002977 5 6 -0.000737340 0.000651460 -0.000108104 6 1 -0.000149164 0.000073420 -0.000001041 7 1 -0.000011078 0.000047141 -0.000047082 8 1 0.000060583 0.000023720 -0.000054467 9 6 -0.000208136 0.000388416 -0.000460950 10 6 0.000130949 0.000127059 -0.000672490 11 8 0.001293081 -0.000077716 -0.000257132 12 8 -0.000188231 -0.002724055 0.000322497 13 16 0.000890553 0.001160017 -0.000196185 14 6 -0.000759057 -0.000157763 0.001159712 15 6 -0.000105043 -0.000725031 0.001155790 16 1 -0.000075065 -0.000019382 0.000156774 17 1 -0.000027503 -0.000135049 0.000176928 18 1 -0.000092882 -0.000048306 0.000153930 19 1 0.000002321 -0.000073960 0.000146211 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724055 RMS 0.000584703 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 = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017220377 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30187 NET REACTION COORDINATE UP TO THIS POINT = 4.84046 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511793 -1.449860 -0.167998 2 6 0 0.310562 0.829649 0.882653 3 6 0 0.060265 -1.542967 1.222285 4 1 0 0.132385 -2.509522 1.698582 5 6 0 0.487065 -0.378985 1.738776 6 1 0 0.969759 -0.264202 2.702803 7 1 0 0.671313 1.757701 1.361209 8 1 0 -0.827924 -2.416659 -0.607593 9 6 0 -1.085945 0.933755 0.328875 10 6 0 -1.583378 -0.357873 -0.209690 11 8 0 0.537287 -1.003341 -1.061289 12 8 0 2.676155 0.343944 -0.305698 13 16 0 1.280867 0.479784 -0.692860 14 6 0 -1.749511 2.092212 0.277124 15 6 0 -2.797199 -0.564697 -0.720819 16 1 0 -2.738630 2.194434 -0.146072 17 1 0 -3.561849 0.198750 -0.773412 18 1 0 -1.359789 3.022686 0.662811 19 1 0 -3.119833 -1.514355 -1.125326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641268 0.000000 3 C 1.506255 2.409835 0.000000 4 H 2.240975 3.442027 1.079949 0.000000 5 C 2.404220 1.491609 1.343046 2.160231 0.000000 6 H 3.441262 2.223511 2.157395 2.598291 1.084213 7 H 3.745218 1.104734 3.359625 4.314331 2.177598 8 H 1.108099 3.749067 2.213747 2.499853 3.374427 9 C 2.501630 1.505902 2.871607 3.900843 2.487060 10 C 1.530513 2.488058 2.481242 3.348871 2.843185 11 O 1.448419 2.681448 2.394463 3.170081 2.869268 12 O 3.660561 2.691489 3.569040 4.316268 3.081334 13 S 2.685636 1.883119 3.041245 3.996743 2.698232 14 C 3.778406 2.490910 4.169309 5.170883 3.639438 15 C 2.512410 3.764771 3.591346 4.268291 4.107369 16 H 4.270850 3.495495 4.865632 5.811426 4.536545 17 H 3.519557 4.258656 4.487326 5.205080 4.799851 18 H 4.627420 2.765468 4.814016 5.822776 4.017454 19 H 2.778941 4.614537 3.952862 4.420604 4.743612 6 7 8 9 10 6 H 0.000000 7 H 2.444798 0.000000 8 H 4.338601 4.852749 0.000000 9 C 3.361035 2.198307 3.488383 0.000000 10 C 3.874262 3.467998 2.228819 1.485192 0.000000 11 O 3.860278 3.675569 2.016708 2.884402 2.374672 12 O 3.511796 2.965920 4.471089 3.860564 4.318030 13 S 3.490105 2.494760 3.583805 2.617601 3.023082 14 C 4.339474 2.673485 4.686359 1.336047 2.503499 15 C 5.099163 4.664648 2.705665 2.505116 1.333188 16 H 5.283288 3.753710 5.012582 2.132194 2.802307 17 H 5.730085 4.990650 3.787110 2.808090 2.131187 18 H 4.515750 2.492653 5.610996 2.133105 3.498490 19 H 5.739532 5.591243 2.516951 3.499235 2.129914 11 12 13 14 15 11 O 0.000000 12 O 2.638342 0.000000 13 S 1.699503 1.454364 0.000000 14 C 4.074707 4.794021 3.567069 0.000000 15 C 3.380403 5.563772 4.209792 3.025344 0.000000 16 H 4.668513 5.724481 4.404016 1.080694 2.818966 17 H 4.281449 6.257198 4.851533 2.823720 1.081807 18 H 4.772872 4.939890 3.908613 1.080009 4.104863 19 H 3.693205 6.141542 4.850751 4.105116 1.081466 16 17 18 19 16 H 0.000000 17 H 2.248111 0.000000 18 H 1.800415 3.858293 0.000000 19 H 3.854786 1.803871 5.184586 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): 1.6212746 0.9907571 0.8749649 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 351.0678432763 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000656 -0.000009 0.000692 Rot= 1.000000 -0.000020 -0.000125 -0.000139 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) = -0.334473419549E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9990 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=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-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 0.000318562 0.000277059 -0.000462469 2 6 -0.000053295 0.000411681 -0.000463644 3 6 -0.000203467 0.000472333 -0.000211193 4 1 -0.000043474 0.000053693 -0.000009754 5 6 -0.000453853 0.000538942 -0.000147524 6 1 -0.000096395 0.000058915 -0.000015606 7 1 -0.000012928 0.000041043 -0.000045696 8 1 0.000038241 0.000019542 -0.000035022 9 6 -0.000255012 0.000328303 -0.000314958 10 6 -0.000075022 0.000076947 -0.000402241 11 8 0.000575343 0.000216212 -0.000349675 12 8 0.000031786 -0.001940869 0.000383828 13 16 0.001214823 0.000447387 -0.000023924 14 6 -0.000719869 -0.000254710 0.000817059 15 6 -0.000101085 -0.000511136 0.000836279 16 1 -0.000064927 -0.000042259 0.000119893 17 1 -0.000012270 -0.000102120 0.000121696 18 1 -0.000089985 -0.000041904 0.000097617 19 1 0.000002828 -0.000049060 0.000105331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940869 RMS 0.000428563 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 = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.022999064 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30169 NET REACTION COORDINATE UP TO THIS POINT = 5.14215 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507634 -1.445579 -0.174680 2 6 0 0.309644 0.836212 0.875008 3 6 0 0.058380 -1.535619 1.218748 4 1 0 0.127448 -2.501121 1.697560 5 6 0 0.481277 -0.370461 1.735744 6 1 0 0.956810 -0.253019 2.702877 7 1 0 0.668691 1.765652 1.352193 8 1 0 -0.821547 -2.413395 -0.613796 9 6 0 -1.088767 0.936372 0.324478 10 6 0 -1.582684 -0.356788 -0.213808 11 8 0 0.541715 -0.999499 -1.066236 12 8 0 2.679076 0.322033 -0.299133 13 16 0 1.287891 0.481524 -0.693175 14 6 0 -1.762324 2.089601 0.288942 15 6 0 -2.801260 -0.572762 -0.709370 16 1 0 -2.755469 2.187579 -0.125794 17 1 0 -3.571693 0.185275 -0.754104 18 1 0 -1.377070 3.019707 0.679930 19 1 0 -3.122148 -1.525352 -1.108390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641280 0.000000 3 C 1.506692 2.409746 0.000000 4 H 2.241157 3.442031 1.079919 0.000000 5 C 2.404900 1.492106 1.343027 2.160177 0.000000 6 H 3.441966 2.224039 2.157517 2.598551 1.084099 7 H 3.745275 1.104753 3.359863 4.314809 2.178351 8 H 1.108166 3.749143 2.214267 2.500131 3.375095 9 C 2.502112 1.506211 2.868171 3.896266 2.482845 10 C 1.530597 2.487906 2.476883 3.343058 2.839167 11 O 1.447408 2.681813 2.396286 3.172547 2.872356 12 O 3.646239 2.693918 3.552870 4.297416 3.074182 13 S 2.684487 1.882011 3.039081 3.994798 2.697434 14 C 3.779774 2.491488 4.161938 5.160443 3.630273 15 C 2.511658 3.764730 3.580821 4.253142 4.098116 16 H 4.272586 3.496101 4.856722 5.798253 4.526082 17 H 3.519073 4.259402 4.475606 5.187584 4.789024 18 H 4.628721 2.765992 4.806438 5.811944 4.007672 19 H 2.777384 4.613898 3.940994 4.402880 4.733660 6 7 8 9 10 6 H 0.000000 7 H 2.445893 0.000000 8 H 4.339366 4.852871 0.000000 9 C 3.354969 2.198309 3.488940 0.000000 10 C 3.868701 3.467824 2.229114 1.485250 0.000000 11 O 3.864679 3.675728 2.015511 2.887932 2.377558 12 O 3.508411 2.975325 4.453755 3.868196 4.316326 13 S 3.490320 2.493175 3.582818 2.625072 3.028656 14 C 4.325349 2.673065 4.687960 1.335994 2.503967 15 C 5.086134 4.664631 2.704871 2.505785 1.333100 16 H 5.266775 3.753310 5.014695 2.132173 2.803030 17 H 5.714032 4.991486 3.786301 2.809343 2.131176 18 H 4.500005 2.491933 5.612569 2.133015 3.498824 19 H 5.725599 5.590674 2.515156 3.499690 2.129734 11 12 13 14 15 11 O 0.000000 12 O 2.627394 0.000000 13 S 1.699818 1.454682 0.000000 14 C 4.085051 4.816239 3.585286 0.000000 15 C 3.388944 5.568036 4.222906 3.027242 0.000000 16 H 4.681167 5.748442 4.425076 1.080714 2.821727 17 H 4.291998 6.268797 4.868987 2.826344 1.081752 18 H 4.783811 4.968735 3.928079 1.079995 4.106618 19 H 3.701648 6.141818 4.862962 4.107255 1.081487 16 17 18 19 16 H 0.000000 17 H 2.251715 0.000000 18 H 1.800448 3.860937 0.000000 19 H 3.858213 1.803844 5.186613 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): 1.6275071 0.9883648 0.8729701 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 351.0629602755 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000650 -0.000003 0.000584 Rot= 1.000000 -0.000001 -0.000135 -0.000164 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) = -0.336752871243E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9990 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=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.70D-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 0.000159138 0.000211654 -0.000290724 2 6 -0.000048266 0.000324665 -0.000389470 3 6 -0.000025668 0.000364055 -0.000184964 4 1 -0.000010314 0.000036989 -0.000009942 5 6 -0.000210835 0.000421908 -0.000177124 6 1 -0.000049008 0.000045652 -0.000020501 7 1 -0.000012217 0.000032648 -0.000042531 8 1 0.000024166 0.000014409 -0.000020874 9 6 -0.000248487 0.000256015 -0.000212260 10 6 -0.000154247 0.000027222 -0.000214993 11 8 0.000157441 0.000329658 -0.000376883 12 8 0.000043206 -0.001358677 0.000498292 13 16 0.001161585 0.000098656 0.000014221 14 6 -0.000571430 -0.000277748 0.000541244 15 6 -0.000098183 -0.000345557 0.000584060 16 1 -0.000040000 -0.000048101 0.000090943 17 1 -0.000005950 -0.000070277 0.000080482 18 1 -0.000071375 -0.000032571 0.000057671 19 1 0.000000444 -0.000030599 0.000073353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358677 RMS 0.000325152 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 = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027882820 at pt 48 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 = 0.30189 NET REACTION COORDINATE UP TO THIS POINT = 5.44404 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.504646 -1.441356 -0.180378 2 6 0 0.308601 0.843027 0.866642 3 6 0 0.059108 -1.528191 1.214525 4 1 0 0.127625 -2.492770 1.695255 5 6 0 0.478247 -0.361614 1.731403 6 1 0 0.949286 -0.241439 2.700287 7 1 0 0.665700 1.774273 1.341776 8 1 0 -0.816135 -2.410363 -0.618641 9 6 0 -1.092144 0.938498 0.320527 10 6 0 -1.583489 -0.356291 -0.216293 11 8 0 0.542413 -0.993443 -1.072834 12 8 0 2.682021 0.301089 -0.288806 13 16 0 1.296111 0.481869 -0.693480 14 6 0 -1.775520 2.086241 0.299266 15 6 0 -2.805885 -0.580225 -0.698600 16 1 0 -2.772839 2.178867 -0.106663 17 1 0 -3.581146 0.173160 -0.736860 18 1 0 -1.394630 3.016769 0.693404 19 1 0 -3.125175 -1.535398 -1.092703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641218 0.000000 3 C 1.507022 2.409553 0.000000 4 H 2.241258 3.441932 1.079911 0.000000 5 C 2.405583 1.492566 1.343035 2.160108 0.000000 6 H 3.442666 2.224589 2.157692 2.598790 1.084000 7 H 3.745255 1.104759 3.360122 4.315337 2.179212 8 H 1.108185 3.749086 2.214673 2.500318 3.375723 9 C 2.501952 1.506467 2.865165 3.892469 2.479313 10 C 1.530542 2.488196 2.473604 3.338633 2.836248 11 O 1.446872 2.681205 2.398239 3.175272 2.875252 12 O 3.633555 2.694788 3.533545 4.274001 3.062195 13 S 2.684176 1.881381 3.034963 3.989974 2.694518 14 C 3.780095 2.492199 4.155440 5.151513 3.622496 15 C 2.511136 3.765057 3.573077 4.241916 4.091238 16 H 4.272722 3.496722 4.848479 5.786518 4.516868 17 H 3.518691 4.260290 4.466984 5.174683 4.780897 18 H 4.629303 2.766977 4.800165 5.803102 3.999823 19 H 2.776392 4.613758 3.932304 4.389759 4.726309 6 7 8 9 10 6 H 0.000000 7 H 2.447257 0.000000 8 H 4.340072 4.852860 0.000000 9 C 3.350066 2.198064 3.488995 0.000000 10 C 3.864528 3.467814 2.229334 1.485285 0.000000 11 O 3.868785 3.675023 2.014847 2.888880 2.378884 12 O 3.497340 2.982385 4.438227 3.875809 4.316478 13 S 3.487279 2.491986 3.582205 2.634480 3.036827 14 C 4.313648 2.672772 4.688541 1.335952 2.503724 15 C 5.076270 4.664622 2.704608 2.506401 1.333049 16 H 5.252719 3.753028 5.015162 2.132075 2.802427 17 H 5.701814 4.991993 3.786007 2.810505 2.131183 18 H 4.487476 2.491815 5.613367 2.133014 3.498678 19 H 5.715097 5.590291 2.514352 3.500085 2.129597 11 12 13 14 15 11 O 0.000000 12 O 2.620770 0.000000 13 S 1.699564 1.455056 0.000000 14 C 4.091445 4.837589 3.604785 0.000000 15 C 3.394393 5.573308 4.237268 3.027776 0.000000 16 H 4.689129 5.771891 4.447528 1.080741 2.822069 17 H 4.298555 6.280476 4.887210 2.827316 1.081703 18 H 4.790985 4.995872 3.948323 1.079957 4.107029 19 H 3.707468 6.143489 4.876117 4.107969 1.081489 16 17 18 19 16 H 0.000000 17 H 2.252414 0.000000 18 H 1.800458 3.861686 0.000000 19 H 3.859039 1.803803 5.187215 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): 1.6349171 0.9857142 0.8708208 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 351.0659479578 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000565 0.000010 0.000454 Rot= 1.000000 0.000019 -0.000144 -0.000173 Ang= 0.03 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) = -0.338424504487E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9990 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=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-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 0.000081132 0.000153420 -0.000185932 2 6 -0.000039731 0.000243682 -0.000304245 3 6 0.000072910 0.000263250 -0.000155761 4 1 0.000007895 0.000024757 -0.000009585 5 6 -0.000059434 0.000306809 -0.000172036 6 1 -0.000017749 0.000033052 -0.000018126 7 1 -0.000010670 0.000023332 -0.000035576 8 1 0.000015859 0.000010743 -0.000012237 9 6 -0.000207349 0.000186593 -0.000138076 10 6 -0.000153282 -0.000002659 -0.000101643 11 8 -0.000027270 0.000329704 -0.000342136 12 8 -0.000043724 -0.000939858 0.000523981 13 16 0.000929607 -0.000040413 0.000020881 14 6 -0.000398149 -0.000231884 0.000326541 15 6 -0.000080532 -0.000231482 0.000405023 16 1 -0.000016098 -0.000041193 0.000064478 17 1 -0.000003086 -0.000046654 0.000053136 18 1 -0.000049752 -0.000022278 0.000030962 19 1 -0.000000578 -0.000018919 0.000050351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939858 RMS 0.000243999 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 = 0.000000038 at pt 17 Maximum DWI gradient std dev = 0.032113218 at pt 72 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 = 0.30232 NET REACTION COORDINATE UP TO THIS POINT = 5.74636 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502283 -1.437307 -0.185439 2 6 0 0.307401 0.849820 0.858179 3 6 0 0.062241 -1.521064 1.209619 4 1 0 0.132402 -2.484932 1.691556 5 6 0 0.477614 -0.352957 1.726147 6 1 0 0.946424 -0.230190 2.695698 7 1 0 0.662439 1.783043 1.330964 8 1 0 -0.811312 -2.407558 -0.622649 9 6 0 -1.095755 0.940240 0.316985 10 6 0 -1.585151 -0.356301 -0.217424 11 8 0 0.540579 -0.985893 -1.080714 12 8 0 2.683936 0.280881 -0.275231 13 16 0 1.304438 0.481519 -0.693771 14 6 0 -1.787870 2.082857 0.307437 15 6 0 -2.810747 -0.587287 -0.688087 16 1 0 -2.789049 2.169953 -0.090171 17 1 0 -3.590163 0.162011 -0.720722 18 1 0 -1.410788 3.014285 0.702991 19 1 0 -3.128595 -1.544755 -1.077745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641151 0.000000 3 C 1.507279 2.409295 0.000000 4 H 2.241307 3.441760 1.079920 0.000000 5 C 2.406278 1.492988 1.343060 2.160019 0.000000 6 H 3.443376 2.225140 2.157908 2.598999 1.083921 7 H 3.745226 1.104755 3.360370 4.315852 2.180098 8 H 1.108169 3.748984 2.214987 2.500426 3.376323 9 C 2.501474 1.506623 2.862825 3.889681 2.476608 10 C 1.530425 2.488655 2.471239 3.335455 2.834163 11 O 1.446669 2.680209 2.400174 3.177925 2.878027 12 O 3.621080 2.693739 3.510708 4.245974 3.045508 13 S 2.684126 1.881031 3.029238 3.982874 2.689980 14 C 3.779844 2.492761 4.150312 5.144699 3.616400 15 C 2.510815 3.765509 3.567531 4.233897 4.086166 16 H 4.272084 3.497159 4.841788 5.777316 4.509454 17 H 3.518430 4.261104 4.460830 5.165548 4.774847 18 H 4.629402 2.767881 4.795401 5.796558 3.993899 19 H 2.775836 4.613876 3.926069 4.380304 4.720903 6 7 8 9 10 6 H 0.000000 7 H 2.448725 0.000000 8 H 4.340737 4.852802 0.000000 9 C 3.346442 2.197662 3.488778 0.000000 10 C 3.861484 3.467847 2.229504 1.485302 0.000000 11 O 3.872607 3.673969 2.014588 2.888103 2.379156 12 O 3.479449 2.987107 4.423252 3.882208 4.316763 13 S 3.481840 2.491121 3.581650 2.644424 3.046075 14 C 4.304688 2.672361 4.688556 1.335923 2.503212 15 C 5.068910 4.664553 2.704701 2.506931 1.333028 16 H 5.241709 3.752612 5.014836 2.131951 2.801343 17 H 5.692659 4.992172 3.786069 2.811502 2.131203 18 H 4.478163 2.491701 5.613650 2.133051 3.498345 19 H 5.707252 5.589996 2.514227 3.500416 2.129505 11 12 13 14 15 11 O 0.000000 12 O 2.616772 0.000000 13 S 1.698971 1.455489 0.000000 14 C 4.094615 4.856302 3.623406 0.000000 15 C 3.397709 5.578145 4.251720 3.027708 0.000000 16 H 4.693289 5.792789 4.468979 1.080757 2.821409 17 H 4.302360 6.291018 4.905091 2.827546 1.081667 18 H 4.794878 5.019480 3.967152 1.079913 4.106861 19 H 3.711492 6.145119 4.889274 4.108022 1.081483 16 17 18 19 16 H 0.000000 17 H 2.251934 0.000000 18 H 1.800446 3.861619 0.000000 19 H 3.858711 1.803763 5.187170 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): 1.6428264 0.9833225 0.8688210 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 351.0865825417 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000448 0.000019 0.000332 Rot= 1.000000 0.000038 -0.000149 -0.000172 Ang= 0.03 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) = -0.339615228320E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9990 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=8.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=5.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.63D-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 0.000045902 0.000106205 -0.000122874 2 6 -0.000029562 0.000165093 -0.000207880 3 6 0.000100389 0.000171873 -0.000123485 4 1 0.000013839 0.000016027 -0.000009500 5 6 0.000003932 0.000196686 -0.000134858 6 1 -0.000003479 0.000021043 -0.000013511 7 1 -0.000008666 0.000014222 -0.000025515 8 1 0.000010964 0.000008433 -0.000007870 9 6 -0.000148918 0.000123333 -0.000086363 10 6 -0.000126034 -0.000017311 -0.000042642 11 8 -0.000076377 0.000274682 -0.000263408 12 8 -0.000134214 -0.000616723 0.000424134 13 16 0.000673049 -0.000069182 0.000044062 14 6 -0.000241687 -0.000157873 0.000161031 15 6 -0.000048991 -0.000151749 0.000285186 16 1 -0.000000225 -0.000029072 0.000039716 17 1 0.000000635 -0.000031527 0.000036057 18 1 -0.000030730 -0.000013137 0.000012880 19 1 0.000000173 -0.000011024 0.000034839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673049 RMS 0.000172128 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 = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038843806 at pt 96 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 = 0.30270 NET REACTION COORDINATE UP TO THIS POINT = 6.04906 # 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 -0.500090 -1.433393 -0.190463 2 6 0 0.305970 0.856283 0.850299 3 6 0 0.067081 -1.514634 1.203903 4 1 0 0.140472 -2.478113 1.686179 5 6 0 0.478356 -0.345062 1.720483 6 1 0 0.946220 -0.220126 2.690144 7 1 0 0.658778 1.791395 1.320980 8 1 0 -0.806590 -2.404764 -0.626867 9 6 0 -1.099303 0.941720 0.313596 10 6 0 -1.587247 -0.356757 -0.217457 11 8 0 0.537300 -0.977052 -1.089550 12 8 0 2.684643 0.261091 -0.259693 13 16 0 1.312434 0.481184 -0.693712 14 6 0 -1.798600 2.079974 0.312481 15 6 0 -2.815920 -0.594468 -0.676603 16 1 0 -2.802973 2.161852 -0.078132 17 1 0 -3.599245 0.150934 -0.703555 18 1 0 -1.424660 3.012663 0.707929 19 1 0 -3.132500 -1.554115 -1.061885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641124 0.000000 3 C 1.507495 2.409015 0.000000 4 H 2.241327 3.441552 1.079939 0.000000 5 C 2.406976 1.493375 1.343094 2.159918 0.000000 6 H 3.444086 2.225670 2.158136 2.599169 1.083859 7 H 3.745222 1.104738 3.360601 4.316330 2.180964 8 H 1.108130 3.748899 2.215254 2.500498 3.376908 9 C 2.500859 1.506700 2.861254 3.887967 2.474702 10 C 1.530288 2.489145 2.469361 3.333016 2.832395 11 O 1.446645 2.679113 2.402087 3.180460 2.880828 12 O 3.608128 2.691546 3.485246 4.214553 3.025925 13 S 2.684047 1.880862 3.022438 3.974269 2.684531 14 C 3.779263 2.493168 4.146880 5.140351 3.612174 15 C 2.510617 3.765941 3.562963 4.227424 4.081725 16 H 4.271027 3.497431 4.837084 5.771130 4.504082 17 H 3.518254 4.261770 4.455834 5.158314 4.769570 18 H 4.629185 2.768632 4.792463 5.792688 3.990120 19 H 2.775524 4.614060 3.920800 4.372411 4.716106 6 7 8 9 10 6 H 0.000000 7 H 2.450194 0.000000 8 H 4.341377 4.852748 0.000000 9 C 3.343955 2.197184 3.488425 0.000000 10 C 3.858921 3.467848 2.229658 1.485311 0.000000 11 O 3.876369 3.672833 2.014567 2.885996 2.378867 12 O 3.457633 2.990733 4.407982 3.887179 4.316545 13 S 3.475116 2.490563 3.580981 2.653911 3.055669 14 C 4.298579 2.671901 4.688213 1.335904 2.502632 15 C 5.062492 4.664355 2.705005 2.507418 1.333027 16 H 5.233892 3.752129 5.014045 2.131821 2.800142 17 H 5.684728 4.992055 3.786343 2.812409 2.131239 18 H 4.472267 2.491594 5.613574 2.133111 3.497966 19 H 5.700282 5.589657 2.514499 3.500718 2.129444 11 12 13 14 15 11 O 0.000000 12 O 2.613950 0.000000 13 S 1.698226 1.455942 0.000000 14 C 4.094817 4.871877 3.639655 0.000000 15 C 3.400145 5.582292 4.266220 3.027519 0.000000 16 H 4.693944 5.810317 4.487779 1.080762 2.820574 17 H 4.304921 6.300507 4.922779 2.827693 1.081641 18 H 4.795627 5.039227 3.983048 1.079870 4.106572 19 H 3.714997 6.146351 4.902594 4.107892 1.081474 16 17 18 19 16 H 0.000000 17 H 2.251443 0.000000 18 H 1.800422 3.861425 0.000000 19 H 3.858079 1.803730 5.186947 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): 1.6508524 0.9813771 0.8670418 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 351.1246583994 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000348 0.000007 0.000234 Rot= 1.000000 0.000058 -0.000151 -0.000165 Ang= 0.03 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) = -0.340378904488E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9990 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=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-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 0.000024694 0.000067133 -0.000081589 2 6 -0.000016127 0.000087389 -0.000111377 3 6 0.000074892 0.000089548 -0.000084759 4 1 0.000010922 0.000009633 -0.000008718 5 6 0.000010585 0.000092912 -0.000080975 6 1 0.000000001 0.000009851 -0.000008073 7 1 -0.000006023 0.000005970 -0.000014160 8 1 0.000007399 0.000006869 -0.000006019 9 6 -0.000086207 0.000065147 -0.000051794 10 6 -0.000104866 -0.000025580 -0.000020523 11 8 -0.000057807 0.000193687 -0.000158488 12 8 -0.000186370 -0.000334795 0.000241776 13 16 0.000444054 -0.000050824 0.000076715 14 6 -0.000110906 -0.000081393 0.000036044 15 6 -0.000006505 -0.000087135 0.000203963 16 1 0.000008086 -0.000016007 0.000017697 17 1 0.000007159 -0.000022205 0.000025288 18 1 -0.000015188 -0.000006093 0.000000510 19 1 0.000002208 -0.000004107 0.000024483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444054 RMS 0.000106339 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 = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056420902 at pt 145 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 = 0.30262 NET REACTION COORDINATE UP TO THIS POINT = 6.35168 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.497872 -1.429678 -0.196466 2 6 0 0.304165 0.861457 0.844268 3 6 0 0.072485 -1.510122 1.196851 4 1 0 0.149846 -2.473832 1.678077 5 6 0 0.479077 -0.339550 1.714978 6 1 0 0.946175 -0.213601 2.684825 7 1 0 0.654362 1.797860 1.314242 8 1 0 -0.801602 -2.401608 -0.633434 9 6 0 -1.102225 0.942889 0.309774 10 6 0 -1.589704 -0.357814 -0.216288 11 8 0 0.533518 -0.966599 -1.099058 12 8 0 2.684506 0.242778 -0.243719 13 16 0 1.319840 0.481814 -0.692539 14 6 0 -1.805818 2.078472 0.311091 15 6 0 -2.822305 -0.602560 -0.661052 16 1 0 -2.811973 2.156214 -0.075741 17 1 0 -3.609702 0.138760 -0.680464 18 1 0 -1.433926 3.012856 0.704358 19 1 0 -3.138262 -1.564471 -1.041136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641153 0.000000 3 C 1.507684 2.408812 0.000000 4 H 2.241364 3.441396 1.079954 0.000000 5 C 2.407577 1.493703 1.343135 2.159842 0.000000 6 H 3.444700 2.226112 2.158326 2.599294 1.083811 7 H 3.745248 1.104701 3.360820 4.316743 2.181705 8 H 1.108080 3.748855 2.215562 2.500711 3.377464 9 C 2.500119 1.506735 2.860789 3.887663 2.473816 10 C 1.530158 2.489606 2.467316 3.330494 2.830191 11 O 1.446679 2.677854 2.403990 3.182992 2.883566 12 O 3.595396 2.689331 3.459849 4.183034 3.006579 13 S 2.684021 1.880824 3.015543 3.965420 2.679116 14 C 3.778286 2.493478 4.146155 5.139722 3.610882 15 C 2.510567 3.766185 3.557426 4.219818 4.076005 16 H 4.269456 3.497590 4.835453 5.769366 4.501836 17 H 3.518200 4.262095 4.449901 5.150006 4.762881 18 H 4.628583 2.769306 4.792614 5.793117 3.989932 19 H 2.775480 4.614128 3.914132 4.362650 4.709749 6 7 8 9 10 6 H 0.000000 7 H 2.451454 0.000000 8 H 4.341998 4.852711 0.000000 9 C 3.342795 2.196709 3.487933 0.000000 10 C 3.855896 3.467749 2.229845 1.485330 0.000000 11 O 3.880086 3.671628 2.014597 2.882119 2.378650 12 O 3.436052 2.994496 4.392904 3.890482 4.316288 13 S 3.468403 2.490383 3.580242 2.661508 3.065492 14 C 4.296705 2.671617 4.687397 1.335886 2.502063 15 C 5.054465 4.663798 2.705656 2.507905 1.333049 16 H 5.230719 3.751793 5.012620 2.131670 2.798934 17 H 5.674975 4.991363 3.786965 2.813296 2.131299 18 H 4.471817 2.491811 5.613015 2.133186 3.497609 19 H 5.691244 5.589013 2.515352 3.501036 2.129419 11 12 13 14 15 11 O 0.000000 12 O 2.611694 0.000000 13 S 1.697486 1.456328 0.000000 14 C 4.090656 4.882683 3.650524 0.000000 15 C 3.403810 5.586925 4.281848 3.027580 0.000000 16 H 4.689504 5.822434 4.500660 1.080756 2.820200 17 H 4.308516 6.310200 4.941479 2.828367 1.081632 18 H 4.791576 5.053085 3.992583 1.079831 4.106479 19 H 3.720588 6.148711 4.917669 4.107914 1.081464 16 17 18 19 16 H 0.000000 17 H 2.252150 0.000000 18 H 1.800390 3.861626 0.000000 19 H 3.857713 1.803701 5.186851 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): 1.6586574 0.9800113 0.8654150 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 351.1737342480 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000271 -0.000058 0.000139 Rot= 1.000000 0.000089 -0.000152 -0.000142 Ang= 0.03 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) = -0.340756916750E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9990 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=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-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 0.000001262 0.000035439 -0.000050692 2 6 0.000000204 0.000017886 -0.000030325 3 6 0.000026824 0.000023755 -0.000040755 4 1 0.000004030 0.000005034 -0.000006462 5 6 -0.000004332 0.000004120 -0.000028577 6 1 -0.000000582 0.000000591 -0.000002571 7 1 -0.000002543 -0.000000245 -0.000003645 8 1 0.000003329 0.000006100 -0.000004510 9 6 -0.000028185 0.000005758 -0.000028807 10 6 -0.000120650 -0.000035405 -0.000029777 11 8 -0.000015866 0.000099774 -0.000047317 12 8 -0.000183886 -0.000085221 0.000051900 13 16 0.000238219 -0.000029120 0.000089275 14 6 -0.000015825 -0.000009492 -0.000040649 15 6 0.000065821 -0.000020363 0.000144244 16 1 0.000006635 -0.000003293 0.000000007 17 1 0.000021672 -0.000018178 0.000017751 18 1 -0.000003541 -0.000001614 -0.000006494 19 1 0.000007415 0.000004474 0.000017403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238219 RMS 0.000055934 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 = 0.000000047 at pt 39 Maximum DWI gradient std dev = 0.124406649 at pt 295 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 = 0.29889 NET REACTION COORDINATE UP TO THIS POINT = 6.65057 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000716 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 -0.750274 -1.560495 0.090487 2 6 0 0.142785 0.825292 1.166073 3 6 0 0.065928 -1.598758 1.202237 4 1 0 0.476075 -2.534419 1.570624 5 6 0 0.519763 -0.368410 1.748394 6 1 0 1.263358 -0.387524 2.548029 7 1 0 0.564713 1.767641 1.520973 8 1 0 -0.951262 -2.455718 -0.500026 9 6 0 -1.104482 0.915509 0.378407 10 6 0 -1.612759 -0.375338 -0.159740 11 8 0 0.614706 -0.827275 -1.164590 12 8 0 2.708357 0.490960 -0.349737 13 16 0 1.350698 0.372590 -0.776744 14 6 0 -1.727972 2.088823 0.192854 15 6 0 -2.782601 -0.510295 -0.799822 16 1 0 -2.647183 2.196530 -0.362703 17 1 0 -3.465702 0.308752 -0.975826 18 1 0 -1.367667 3.023648 0.594408 19 1 0 -3.141192 -1.451636 -1.191585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.765215 0.000000 3 C 1.379724 2.425537 0.000000 4 H 2.154824 3.400353 1.085998 0.000000 5 C 2.404727 1.380628 1.420567 2.173731 0.000000 6 H 3.386751 2.153232 2.170733 2.486824 1.092115 7 H 3.853825 1.091787 3.418043 4.303260 2.148594 8 H 1.091113 3.838991 2.160268 2.516163 3.402376 9 C 2.517728 1.477915 2.893112 3.977631 2.482637 10 C 1.486973 2.506238 2.483894 3.466845 2.861586 11 O 1.993991 2.895803 2.549159 3.227221 2.950432 12 O 4.045292 2.998602 3.709174 4.221823 3.151288 13 S 2.983788 2.332066 3.074608 3.837422 2.759685 14 C 3.779404 2.458333 4.223173 5.303814 3.675597 15 C 2.454776 3.769140 3.647891 4.509441 4.173625 16 H 4.233070 3.464300 4.920795 5.989522 4.589684 17 H 3.464774 4.227969 4.566724 5.486860 4.874818 18 H 4.652899 2.727827 4.877631 5.936707 4.049708 19 H 2.715152 4.639769 4.004704 4.678337 4.818656 6 7 8 9 10 6 H 0.000000 7 H 2.487506 0.000000 8 H 4.297977 4.921319 0.000000 9 C 3.465807 2.194948 3.487162 0.000000 10 C 3.950216 3.486910 2.209379 1.488030 0.000000 11 O 3.794427 3.734747 2.354936 2.893742 2.485069 12 O 3.355116 3.118441 4.700884 3.904891 4.411192 13 S 3.411674 2.800614 3.657174 2.767137 3.118039 14 C 4.541718 2.668982 4.662212 1.341580 2.491925 15 C 5.252900 4.666861 2.688559 2.497444 1.340317 16 H 5.517429 3.748128 4.953627 2.137799 2.779521 17 H 5.938549 4.960505 3.767107 2.788810 2.137141 18 H 4.730224 2.483983 5.603091 2.135456 3.490260 19 H 5.875126 5.608516 2.506438 3.495202 2.135235 11 12 13 14 15 11 O 0.000000 12 O 2.604824 0.000000 13 S 1.460064 1.428140 0.000000 14 C 3.979250 4.746429 3.655652 0.000000 15 C 3.431505 5.599617 4.226604 2.975410 0.000000 16 H 4.519551 5.620582 4.413756 1.079441 2.745235 17 H 4.239801 6.208396 4.820935 2.748485 1.080946 18 H 4.674771 4.890797 4.037038 1.079334 4.053970 19 H 3.807535 6.220901 4.865899 4.055702 1.080828 16 17 18 19 16 H 0.000000 17 H 2.146997 0.000000 18 H 1.799263 3.773333 0.000000 19 H 3.773620 1.803005 5.134523 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): 1.5526081 0.9380203 0.8569952 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 347.4231201709 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\ENDO\TS_IRC_PM6.chk" B after Tr= 0.008340 0.000051 -0.007837 Rot= 0.999999 -0.000734 0.000757 0.000748 Ang= -0.15 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) = 0.612880950217E-02 A.U. after 18 cycles NFock= 17 Conv=0.68D-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=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.71D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=4.50D-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 -0.002883428 -0.001165219 0.002451788 2 6 -0.001698518 0.000434729 0.002365826 3 6 -0.000170591 -0.000298122 0.000254382 4 1 0.000107715 0.000078998 -0.000093609 5 6 0.000108793 0.000094283 0.000262180 6 1 0.000065714 -0.000025068 -0.000136773 7 1 -0.000115271 0.000023673 0.000137173 8 1 -0.000300433 -0.000129174 0.000246297 9 6 -0.000132600 -0.000168647 0.000246211 10 6 -0.000299420 -0.000328946 0.000423118 11 8 0.002406701 0.001045564 -0.003228344 12 8 0.000271125 0.000503359 -0.000134532 13 16 0.002367925 -0.000228895 -0.002277403 14 6 0.000117016 -0.000095909 -0.000173960 15 6 0.000075242 0.000219522 -0.000191709 16 1 0.000044095 -0.000000019 -0.000072678 17 1 0.000073865 0.000031541 -0.000116524 18 1 -0.000008075 -0.000008399 0.000007834 19 1 -0.000029855 0.000016730 0.000030724 ------------------------------------------------------------------- Cartesian Forces: Max 0.003228344 RMS 0.000973621 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 = 0.000006160 at pt 18 Maximum DWI gradient std dev = 0.041641980 at pt 21 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 0.30314 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768591 -1.568792 0.109320 2 6 0 0.131945 0.826070 1.182909 3 6 0 0.063108 -1.601275 1.201526 4 1 0 0.487016 -2.532946 1.565376 5 6 0 0.520113 -0.365076 1.749626 6 1 0 1.272246 -0.389878 2.540985 7 1 0 0.556220 1.769723 1.531440 8 1 0 -0.970586 -2.462416 -0.482789 9 6 0 -1.105724 0.914233 0.380255 10 6 0 -1.614471 -0.377069 -0.156677 11 8 0 0.627826 -0.820354 -1.180281 12 8 0 2.710024 0.493602 -0.350298 13 16 0 1.356069 0.371125 -0.782965 14 6 0 -1.727291 2.088267 0.191474 15 6 0 -2.782507 -0.508770 -0.801434 16 1 0 -2.643730 2.196547 -0.368778 17 1 0 -3.460712 0.312381 -0.985129 18 1 0 -1.368156 3.022996 0.594434 19 1 0 -3.143690 -1.450404 -1.190093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.774693 0.000000 3 C 1.373204 2.428393 0.000000 4 H 2.150870 3.399316 1.086322 0.000000 5 C 2.408379 1.375018 1.427395 2.175937 0.000000 6 H 3.386421 2.150160 2.173396 2.482165 1.092048 7 H 3.863060 1.091771 3.422810 4.303360 2.146224 8 H 1.090853 3.847631 2.155690 2.514867 3.406566 9 C 2.520412 1.477786 2.892825 3.977987 2.480959 10 C 1.485419 2.508387 2.481464 3.468359 2.861919 11 O 2.042844 2.922546 2.569387 3.239048 2.967025 12 O 4.070072 3.017905 3.715217 4.215634 3.153209 13 S 3.012247 2.360109 3.082258 3.834526 2.766738 14 C 3.781525 2.456184 4.223559 5.305315 3.673902 15 C 2.451321 3.770072 3.647319 4.515402 4.175626 16 H 4.233498 3.462703 4.921004 5.992548 4.589058 17 H 3.461812 4.227464 4.567367 5.494134 4.876966 18 H 4.656106 2.724535 4.878623 5.937414 4.047105 19 H 2.709906 4.641472 4.003268 4.684713 4.821135 6 7 8 9 10 6 H 0.000000 7 H 2.489126 0.000000 8 H 4.297548 4.929428 0.000000 9 C 3.467593 2.195257 3.487817 0.000000 10 C 3.951035 3.488604 2.206718 1.488147 0.000000 11 O 3.801106 3.750608 2.395367 2.906761 2.504428 12 O 3.347725 3.131820 4.722551 3.907758 4.415520 13 S 3.410982 2.819983 3.678639 2.776413 3.126681 14 C 4.545176 2.666722 4.662182 1.341767 2.492352 15 C 5.256132 4.667005 2.683528 2.496583 1.340658 16 H 5.521882 3.746023 4.951600 2.137953 2.779904 17 H 5.943697 4.959104 3.761990 2.787914 2.137821 18 H 4.733761 2.480302 5.604303 2.135796 3.490742 19 H 5.877598 5.609394 2.499366 3.494396 2.135066 11 12 13 14 15 11 O 0.000000 12 O 2.598250 0.000000 13 S 1.451834 1.426673 0.000000 14 C 3.986021 4.746182 3.661313 0.000000 15 C 3.445428 5.601443 4.231118 2.973877 0.000000 16 H 4.523639 5.618100 4.416119 1.079568 2.743208 17 H 4.247036 6.205952 4.821379 2.746437 1.080738 18 H 4.680266 4.891003 4.043643 1.079385 4.052432 19 H 3.823793 6.224981 4.871504 4.054270 1.080826 16 17 18 19 16 H 0.000000 17 H 2.144162 0.000000 18 H 1.799412 3.771106 0.000000 19 H 3.771574 1.802754 5.133065 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): 1.5454270 0.9332758 0.8547077 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 347.0301539766 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000025 -0.000019 0.000012 Rot= 1.000000 0.000032 -0.000010 0.000017 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) = 0.534909473578E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-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=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.99D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.16D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.85D-09 Max=4.07D-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 -0.004341895 -0.001796784 0.004086843 2 6 -0.002616695 0.000399691 0.003767446 3 6 -0.000382546 -0.000432011 0.000224242 4 1 0.000176372 0.000073011 -0.000118177 5 6 0.000091867 0.000312406 0.000361371 6 1 0.000130840 -0.000039545 -0.000164399 7 1 -0.000203476 0.000040815 0.000249246 8 1 -0.000453085 -0.000182894 0.000384705 9 6 -0.000331695 -0.000295969 0.000543185 10 6 -0.000551973 -0.000472321 0.000811614 11 8 0.003879510 0.001795504 -0.005108168 12 8 0.000546012 0.000878210 -0.000166998 13 16 0.003681927 -0.000594662 -0.003849978 14 6 0.000172726 -0.000154584 -0.000348422 15 6 0.000063178 0.000391183 -0.000386051 16 1 0.000081384 0.000000373 -0.000127222 17 1 0.000121668 0.000061464 -0.000195510 18 1 -0.000011401 -0.000015110 0.000001411 19 1 -0.000052720 0.000031223 0.000034861 ------------------------------------------------------------------- Cartesian Forces: Max 0.005108168 RMS 0.001553909 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 = 0.000004745 at pt 14 Maximum DWI gradient std dev = 0.026137565 at pt 25 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 = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 0.60625 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786501 -1.576494 0.127672 2 6 0 0.120981 0.826757 1.199432 3 6 0 0.060699 -1.603506 1.201441 4 1 0 0.496751 -2.531694 1.560734 5 6 0 0.520451 -0.362463 1.751073 6 1 0 1.280336 -0.391962 2.534739 7 1 0 0.545997 1.771527 1.543954 8 1 0 -0.992084 -2.469898 -0.463272 9 6 0 -1.107449 0.912810 0.382815 10 6 0 -1.616835 -0.378902 -0.152892 11 8 0 0.640453 -0.814210 -1.196579 12 8 0 2.712045 0.496571 -0.350729 13 16 0 1.361851 0.369907 -0.789401 14 6 0 -1.726592 2.087650 0.189833 15 6 0 -2.782465 -0.507039 -0.803318 16 1 0 -2.639772 2.196605 -0.375781 17 1 0 -3.455117 0.316498 -0.995507 18 1 0 -1.368608 3.022314 0.594092 19 1 0 -3.146468 -1.448848 -1.188908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.783489 0.000000 3 C 1.368012 2.431011 0.000000 4 H 2.147745 3.398666 1.086631 0.000000 5 C 2.411934 1.370448 1.433058 2.177694 0.000000 6 H 3.386577 2.147656 2.175554 2.478133 1.091983 7 H 3.871776 1.091753 3.426905 4.303536 2.144170 8 H 1.090710 3.856349 2.151803 2.513374 3.410626 9 C 2.522844 1.477602 2.892501 3.978135 2.479619 10 C 1.484048 2.510458 2.479515 3.469621 2.862403 11 O 2.090674 2.950169 2.590290 3.251642 2.984482 12 O 4.094666 3.037374 3.721450 4.210891 3.155724 13 S 3.040545 2.388290 3.090437 3.832860 2.774586 14 C 3.783331 2.454112 4.224025 5.306690 3.672837 15 C 2.448336 3.770944 3.647585 4.521197 4.177927 16 H 4.233717 3.461146 4.921485 5.995388 4.589047 17 H 3.459258 4.226889 4.568802 5.501256 4.879532 18 H 4.658909 2.721356 4.879549 5.938094 4.045227 19 H 2.705387 4.643142 4.002949 4.691069 4.823901 6 7 8 9 10 6 H 0.000000 7 H 2.490300 0.000000 8 H 4.297648 4.938050 0.000000 9 C 3.469110 2.195341 3.488823 0.000000 10 C 3.951852 3.490197 2.204294 1.488280 0.000000 11 O 3.809262 3.769016 2.438077 2.921001 2.524703 12 O 3.341438 3.147555 4.746912 3.911506 4.420950 13 S 3.411304 2.841602 3.702953 2.786804 3.136627 14 C 4.548481 2.664252 4.662327 1.341950 2.492666 15 C 5.259488 4.666927 2.678415 2.495709 1.340957 16 H 5.526215 3.743687 4.949624 2.138132 2.780165 17 H 5.948871 4.957306 3.756834 2.786916 2.138425 18 H 4.737119 2.476372 5.605727 2.136082 3.491113 19 H 5.880403 5.610138 2.492079 3.493614 2.134921 11 12 13 14 15 11 O 0.000000 12 O 2.593281 0.000000 13 S 1.445110 1.425308 0.000000 14 C 3.993223 4.746076 3.667154 0.000000 15 C 3.459101 5.603723 4.236105 2.972142 0.000000 16 H 4.527537 5.615398 4.418245 1.079670 2.740956 17 H 4.253543 6.203391 4.821671 2.744050 1.080560 18 H 4.686336 4.891196 4.050274 1.079432 4.050689 19 H 3.839739 6.229717 4.877747 4.052628 1.080825 16 17 18 19 16 H 0.000000 17 H 2.140946 0.000000 18 H 1.799529 3.768525 0.000000 19 H 3.769250 1.802531 5.131390 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): 1.5379208 0.9282353 0.8522575 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 346.6140944941 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000078 -0.000023 0.000047 Rot= 1.000000 0.000039 0.000002 0.000024 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) = 0.430571120222E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-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=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.17D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.23D-08 Max=8.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.91D-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 -0.004968189 -0.001982133 0.004835532 2 6 -0.003122219 0.000330887 0.004451296 3 6 -0.000433219 -0.000464990 0.000315589 4 1 0.000186877 0.000064510 -0.000117319 5 6 0.000104243 0.000308547 0.000459316 6 1 0.000151881 -0.000041663 -0.000162246 7 1 -0.000275379 0.000042079 0.000335731 8 1 -0.000567458 -0.000213790 0.000506228 9 6 -0.000549892 -0.000404784 0.000859005 10 6 -0.000835975 -0.000564502 0.001171794 11 8 0.004465557 0.001939739 -0.006249472 12 8 0.000798985 0.001179021 -0.000132596 13 16 0.004609634 -0.000634320 -0.004803781 14 6 0.000207790 -0.000200011 -0.000502914 15 6 0.000039641 0.000528243 -0.000553503 16 1 0.000110543 0.000000625 -0.000173620 17 1 0.000157909 0.000085701 -0.000255908 18 1 -0.000011403 -0.000018681 -0.000011209 19 1 -0.000069325 0.000045521 0.000028077 ------------------------------------------------------------------- Cartesian Forces: Max 0.006249472 RMS 0.001861918 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 = 0.000003328 at pt 67 Maximum DWI gradient std dev = 0.014764833 at pt 24 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 0.90940 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803809 -1.583490 0.145515 2 6 0 0.109920 0.827228 1.215637 3 6 0 0.058654 -1.605462 1.201954 4 1 0 0.505117 -2.530715 1.556819 5 6 0 0.520827 -0.360534 1.752725 6 1 0 1.287683 -0.393787 2.529324 7 1 0 0.534177 1.772978 1.558311 8 1 0 -1.015480 -2.477957 -0.441548 9 6 0 -1.109733 0.911209 0.386184 10 6 0 -1.619920 -0.380816 -0.148341 11 8 0 0.652513 -0.808805 -1.213386 12 8 0 2.714411 0.499911 -0.350994 13 16 0 1.368037 0.368884 -0.796088 14 6 0 -1.725855 2.086960 0.187880 15 6 0 -2.782487 -0.505086 -0.805521 16 1 0 -2.635267 2.196662 -0.383786 17 1 0 -3.448929 0.321116 -1.006909 18 1 0 -1.368945 3.021623 0.593194 19 1 0 -3.149462 -1.446896 -1.188274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.791347 0.000000 3 C 1.363961 2.433269 0.000000 4 H 2.145298 3.398289 1.086900 0.000000 5 C 2.415244 1.366780 1.437636 2.179062 0.000000 6 H 3.387074 2.145641 2.177287 2.474800 1.091915 7 H 3.879700 1.091724 3.430301 4.303791 2.142393 8 H 1.090651 3.864846 2.148514 2.511667 3.414463 9 C 2.524883 1.477362 2.892100 3.978061 2.478607 10 C 1.482840 2.512400 2.478037 3.470652 2.863087 11 O 2.137200 2.978450 2.611743 3.265078 3.002683 12 O 4.118853 3.056934 3.727907 4.207781 3.158767 13 S 3.068435 2.416604 3.099145 3.832555 2.783211 14 C 3.784728 2.452199 4.224548 5.307933 3.672404 15 C 2.445933 3.771758 3.648680 4.526827 4.180598 16 H 4.233668 3.459704 4.922187 5.998004 4.589647 17 H 3.457205 4.226259 4.570987 5.508187 4.882540 18 H 4.661208 2.718427 4.880425 5.938783 4.044099 19 H 2.701803 4.644782 4.003791 4.697462 4.827078 6 7 8 9 10 6 H 0.000000 7 H 2.491085 0.000000 8 H 4.298186 4.946850 0.000000 9 C 3.470399 2.195215 3.490053 0.000000 10 C 3.952748 3.491651 2.202117 1.488400 0.000000 11 O 3.818842 3.789711 2.482741 2.936424 2.545869 12 O 3.336237 3.165369 4.773676 3.916207 4.427547 13 S 3.412695 2.865309 3.729793 2.798433 3.147938 14 C 4.551689 2.661656 4.662541 1.342133 2.492827 15 C 5.263066 4.666641 2.673389 2.494826 1.341227 16 H 5.530476 3.741207 4.947637 2.138339 2.780243 17 H 5.954118 4.955138 3.751815 2.785813 2.138953 18 H 4.740390 2.472335 5.607229 2.136327 3.491340 19 H 5.883691 5.610750 2.484867 3.492860 2.134827 11 12 13 14 15 11 O 0.000000 12 O 2.589958 0.000000 13 S 1.439814 1.424078 0.000000 14 C 4.000705 4.746059 3.673166 0.000000 15 C 3.472438 5.606469 4.241552 2.970189 0.000000 16 H 4.531067 5.612405 4.420092 1.079753 2.738426 17 H 4.259247 6.200722 4.821814 2.741298 1.080422 18 H 4.692783 4.891249 4.056871 1.079472 4.048727 19 H 3.855231 6.235070 4.884533 4.050752 1.080822 16 17 18 19 16 H 0.000000 17 H 2.137289 0.000000 18 H 1.799618 3.765556 0.000000 19 H 3.766578 1.802342 5.129477 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): 1.5301603 0.9229170 0.8496671 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 346.1782589858 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000126 -0.000026 0.000076 Rot= 1.000000 0.000048 0.000015 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) = 0.313782690722E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.95D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.36D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.92D-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 -0.005053299 -0.001920653 0.005062252 2 6 -0.003309309 0.000211968 0.004654005 3 6 -0.000427794 -0.000443501 0.000413388 4 1 0.000170016 0.000051345 -0.000102315 5 6 0.000109159 0.000233368 0.000524139 6 1 0.000150554 -0.000038372 -0.000144952 7 1 -0.000325661 0.000034451 0.000394553 8 1 -0.000628791 -0.000219647 0.000588074 9 6 -0.000759542 -0.000478905 0.001146879 10 6 -0.001090656 -0.000605884 0.001460359 11 8 0.004569675 0.001868386 -0.006777568 12 8 0.000976226 0.001394202 -0.000078117 13 16 0.005140085 -0.000615740 -0.005316207 14 6 0.000230196 -0.000233866 -0.000626843 15 6 0.000019715 0.000624658 -0.000683466 16 1 0.000131727 -0.000000759 -0.000206036 17 1 0.000182792 0.000100013 -0.000291698 18 1 -0.000008025 -0.000019484 -0.000028371 19 1 -0.000077069 0.000058420 0.000011923 ------------------------------------------------------------------- Cartesian Forces: Max 0.006777568 RMS 0.001987591 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 = 0.000002197 at pt 45 Maximum DWI gradient std dev = 0.010089418 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.21257 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820450 -1.589786 0.162897 2 6 0 0.098853 0.827408 1.231467 3 6 0 0.056871 -1.607191 1.202971 4 1 0 0.512175 -2.530017 1.553619 5 6 0 0.521215 -0.359180 1.754543 6 1 0 1.294341 -0.395390 2.524669 7 1 0 0.521060 1.774031 1.574151 8 1 0 -1.040189 -2.486286 -0.418067 9 6 0 -1.112588 0.909446 0.390353 10 6 0 -1.623697 -0.382780 -0.143062 11 8 0 0.664074 -0.803954 -1.230537 12 8 0 2.717049 0.503606 -0.351115 13 16 0 1.374567 0.367970 -0.803011 14 6 0 -1.725071 2.086203 0.185629 15 6 0 -2.782547 -0.502941 -0.808031 16 1 0 -2.630282 2.196668 -0.392646 17 1 0 -3.442240 0.326124 -1.019079 18 1 0 -1.369082 3.020964 0.591612 19 1 0 -3.152515 -1.444544 -1.188383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.798175 0.000000 3 C 1.360790 2.435128 0.000000 4 H 2.143369 3.398075 1.087135 0.000000 5 C 2.418220 1.363814 1.441311 2.180134 0.000000 6 H 3.387756 2.144014 2.178688 2.472116 1.091847 7 H 3.886715 1.091690 3.433062 4.304106 2.140826 8 H 1.090649 3.872847 2.145720 2.509839 3.418010 9 C 2.526507 1.477089 2.891616 3.977807 2.477850 10 C 1.481782 2.514172 2.476953 3.471498 2.863932 11 O 2.182431 3.007038 2.633600 3.279312 3.021412 12 O 4.142511 3.076420 3.734595 4.206227 3.162259 13 S 3.095786 2.444920 3.108304 3.833504 2.792497 14 C 3.785730 2.450518 4.225099 5.309063 3.672491 15 C 2.444127 3.772512 3.650451 4.532286 4.183574 16 H 4.233362 3.458438 4.923020 6.000378 4.590720 17 H 3.455656 4.225586 4.573728 5.514863 4.885856 18 H 4.663026 2.715867 4.881283 5.939526 4.043638 19 H 2.699182 4.646378 4.005645 4.703911 4.830644 6 7 8 9 10 6 H 0.000000 7 H 2.491553 0.000000 8 H 4.299020 4.955475 0.000000 9 C 3.471485 2.194924 3.491386 0.000000 10 C 3.953718 3.492941 2.200192 1.488493 0.000000 11 O 3.829587 3.812182 2.528806 2.952889 2.567856 12 O 3.332030 3.184807 4.802163 3.921811 4.435205 13 S 3.415057 2.890741 3.758457 2.811273 3.160498 14 C 4.554806 2.659050 4.662742 1.342313 2.492828 15 C 5.266828 4.666178 2.668621 2.493937 1.341476 16 H 5.534632 3.738699 4.945614 2.138556 2.780119 17 H 5.959356 4.952678 3.747094 2.784607 2.139404 18 H 4.743628 2.468372 5.608692 2.136540 3.491425 19 H 5.887445 5.611236 2.478011 3.492130 2.134789 11 12 13 14 15 11 O 0.000000 12 O 2.588012 0.000000 13 S 1.435613 1.422978 0.000000 14 C 4.008310 4.746065 3.679333 0.000000 15 C 3.485443 5.609587 4.247365 2.968044 0.000000 16 H 4.534156 5.609112 4.421692 1.079821 2.735620 17 H 4.264223 6.197944 4.821832 2.738223 1.080317 18 H 4.699356 4.891042 4.063369 1.079504 4.046578 19 H 3.870205 6.240840 4.891645 4.048664 1.080814 16 17 18 19 16 H 0.000000 17 H 2.133219 0.000000 18 H 1.799682 3.762242 0.000000 19 H 3.763555 1.802185 5.127356 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): 1.5222590 0.9173817 0.8469722 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 345.7293561351 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000162 -0.000027 0.000096 Rot= 1.000000 0.000055 0.000026 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) = 0.193408505675E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=3.61D-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 -0.004847911 -0.001744825 0.004989616 2 6 -0.003294078 0.000081327 0.004569681 3 6 -0.000407551 -0.000402361 0.000496085 4 1 0.000142541 0.000038048 -0.000082805 5 6 0.000103308 0.000139817 0.000558996 6 1 0.000139013 -0.000033450 -0.000123510 7 1 -0.000353110 0.000022315 0.000424821 8 1 -0.000645493 -0.000206952 0.000631229 9 6 -0.000936506 -0.000520000 0.001377060 10 6 -0.001291034 -0.000611188 0.001665403 11 8 0.004422653 0.001724417 -0.006888623 12 8 0.001073367 0.001531651 -0.000026069 13 16 0.005374692 -0.000593741 -0.005520333 14 6 0.000245754 -0.000256367 -0.000713572 15 6 0.000011194 0.000679172 -0.000771536 16 1 0.000144762 -0.000003528 -0.000223878 17 1 0.000196657 0.000105773 -0.000305886 18 1 -0.000001780 -0.000018332 -0.000047258 19 1 -0.000076477 0.000068223 -0.000009422 ------------------------------------------------------------------- Cartesian Forces: Max 0.006888623 RMS 0.002001332 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= -0.0004007155 Current lowest Hessian eigenvalue = 0.0000626380 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001368 at pt 45 Maximum DWI gradient std dev = 0.007781230 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.51576 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836440 -1.595437 0.179877 2 6 0 0.087848 0.827269 1.246892 3 6 0 0.055244 -1.608745 1.204413 4 1 0 0.518050 -2.529585 1.551073 5 6 0 0.521584 -0.358300 1.756492 6 1 0 1.300397 -0.396814 2.520656 7 1 0 0.506990 1.774674 1.591065 8 1 0 -1.065651 -2.494608 -0.393310 9 6 0 -1.115996 0.907547 0.395274 10 6 0 -1.628112 -0.384771 -0.137115 11 8 0 0.675220 -0.799497 -1.247909 12 8 0 2.719885 0.507628 -0.351117 13 16 0 1.381387 0.367103 -0.810148 14 6 0 -1.724228 2.085388 0.183115 15 6 0 -2.782615 -0.500652 -0.810815 16 1 0 -2.624907 2.196584 -0.402161 17 1 0 -3.435156 0.331394 -1.031745 18 1 0 -1.368935 3.020366 0.589269 19 1 0 -3.155463 -1.441831 -1.189359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.803986 0.000000 3 C 1.358290 2.436603 0.000000 4 H 2.141834 3.397951 1.087340 0.000000 5 C 2.420838 1.361394 1.444257 2.180983 0.000000 6 H 3.388513 2.142693 2.179835 2.469994 1.091779 7 H 3.892802 1.091655 3.435272 4.304458 2.139428 8 H 1.090683 3.880167 2.143334 2.507978 3.421225 9 C 2.527741 1.476800 2.891061 3.977417 2.477287 10 C 1.480859 2.515758 2.476186 3.472206 2.864898 11 O 2.226480 3.035689 2.655775 3.294269 3.040508 12 O 4.165607 3.095711 3.741526 4.206075 3.166130 13 S 3.122575 2.473138 3.117866 3.835559 2.802341 14 C 3.786377 2.449103 4.225659 5.310093 3.672982 15 C 2.442872 3.773207 3.652733 4.537562 4.186772 16 H 4.232825 3.457374 4.923903 6.002497 4.592125 17 H 3.454567 4.224883 4.576837 5.521230 4.889349 18 H 4.664418 2.713735 4.882147 5.940348 4.043742 19 H 2.697457 4.647925 4.008323 4.710401 4.834538 6 7 8 9 10 6 H 0.000000 7 H 2.491785 0.000000 8 H 4.300015 4.963639 0.000000 9 C 3.472401 2.194518 3.492715 0.000000 10 C 3.954752 3.494062 2.198502 1.488551 0.000000 11 O 3.841235 3.835939 2.575728 2.970270 2.590599 12 O 3.328670 3.205368 4.831716 3.928234 4.443788 13 S 3.418243 2.917473 3.788290 2.825252 3.174174 14 C 4.557827 2.656540 4.662870 1.342486 2.492683 15 C 5.270718 4.665580 2.664233 2.493048 1.341706 16 H 5.538645 3.736274 4.943545 2.138768 2.779791 17 H 5.964504 4.950021 3.742786 2.783314 2.139781 18 H 4.746864 2.464638 5.610025 2.136731 3.491384 19 H 5.891602 5.611616 2.471710 3.491427 2.134806 11 12 13 14 15 11 O 0.000000 12 O 2.587173 0.000000 13 S 1.432223 1.421982 0.000000 14 C 4.015936 4.746037 3.685637 0.000000 15 C 3.498140 5.612972 4.253459 2.965752 0.000000 16 H 4.536808 5.605531 4.423104 1.079877 2.732572 17 H 4.268587 6.195066 4.821771 2.734896 1.080241 18 H 4.705863 4.890463 4.069699 1.079527 4.044291 19 H 3.884605 6.246820 4.898884 4.046405 1.080801 16 17 18 19 16 H 0.000000 17 H 2.128805 0.000000 18 H 1.799727 3.758660 0.000000 19 H 3.760217 1.802054 5.125076 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): 1.5142987 0.9116849 0.8441994 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 345.2727009637 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000186 -0.000027 0.000107 Rot= 1.000000 0.000061 0.000037 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) = 0.747420867526E-03 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.68D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-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 -0.004511104 -0.001533986 0.004760963 2 6 -0.003158614 -0.000037576 0.004329054 3 6 -0.000394926 -0.000359625 0.000556719 4 1 0.000113531 0.000026529 -0.000063802 5 6 0.000085224 0.000055201 0.000569848 6 1 0.000123899 -0.000028624 -0.000103566 7 1 -0.000360786 0.000009036 0.000431133 8 1 -0.000630082 -0.000183562 0.000642156 9 6 -0.001069026 -0.000532322 0.001537296 10 6 -0.001429674 -0.000592636 0.001789578 11 8 0.004164865 0.001571434 -0.006739492 12 8 0.001104071 0.001602920 0.000014468 13 16 0.005401502 -0.000578375 -0.005516432 14 6 0.000257486 -0.000268643 -0.000761059 15 6 0.000014974 0.000694721 -0.000818134 16 1 0.000150561 -0.000006986 -0.000228808 17 1 0.000201265 0.000104670 -0.000303484 18 1 0.000006300 -0.000016202 -0.000064951 19 1 -0.000069465 0.000074024 -0.000031487 ------------------------------------------------------------------- Cartesian Forces: Max 0.006739492 RMS 0.001949724 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 = 0.000000810 at pt 45 Maximum DWI gradient std dev = 0.006321640 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.81896 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851845 -1.600522 0.196514 2 6 0 0.076957 0.826823 1.261902 3 6 0 0.053665 -1.610171 1.206223 4 1 0 0.522876 -2.529392 1.549106 5 6 0 0.521891 -0.357801 1.758548 6 1 0 1.305940 -0.398106 2.517150 7 1 0 0.492302 1.774913 1.608669 8 1 0 -1.091408 -2.502721 -0.367715 9 6 0 -1.119914 0.905545 0.400866 10 6 0 -1.633098 -0.386766 -0.130579 11 8 0 0.686050 -0.795310 -1.265423 12 8 0 2.722856 0.511938 -0.351028 13 16 0 1.388453 0.366249 -0.817472 14 6 0 -1.723317 2.084527 0.180391 15 6 0 -2.782661 -0.498278 -0.813822 16 1 0 -2.619236 2.196388 -0.412110 17 1 0 -3.427788 0.336785 -1.044661 18 1 0 -1.368432 3.019846 0.586158 19 1 0 -3.158161 -1.438835 -1.191237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.808867 0.000000 3 C 1.356302 2.437741 0.000000 4 H 2.140599 3.397868 1.087518 0.000000 5 C 2.423109 1.359396 1.446627 2.181668 0.000000 6 H 3.389276 2.141611 2.180785 2.468335 1.091711 7 H 3.898009 1.091619 3.437027 4.304825 2.138178 8 H 1.090737 3.886720 2.141289 2.506158 3.424093 9 C 2.528635 1.476510 2.890452 3.976934 2.476867 10 C 1.480051 2.517159 2.475667 3.472810 2.865941 11 O 2.269526 3.064259 2.678235 3.309870 3.059863 12 O 4.188171 3.114719 3.748727 4.207150 3.170331 13 S 3.148856 2.501189 3.127816 3.838574 2.812660 14 C 3.786728 2.447952 4.226202 5.311027 3.673759 15 C 2.442083 3.773849 3.655356 4.542623 4.190093 16 H 4.232095 3.456513 4.924763 6.004351 4.593726 17 H 3.453862 4.224170 4.580135 5.527237 4.892893 18 H 4.665457 2.712034 4.883021 5.941242 4.044295 19 H 2.696495 4.649418 4.011607 4.716866 4.838662 6 7 8 9 10 6 H 0.000000 7 H 2.491857 0.000000 8 H 4.301061 4.971155 0.000000 9 C 3.473173 2.194044 3.493967 0.000000 10 C 3.955823 3.495020 2.197027 1.488577 0.000000 11 O 3.853556 3.860569 2.623069 2.988467 2.614045 12 O 3.325999 3.226591 4.861796 3.935372 4.453156 13 S 3.422097 2.945094 3.818767 2.840262 3.188828 14 C 4.560735 2.654205 4.662893 1.342647 2.492415 15 C 5.274662 4.664894 2.660289 2.492170 1.341920 16 H 5.542469 3.734014 4.941443 2.138965 2.779283 17 H 5.969484 4.947270 3.738947 2.781963 2.140090 18 H 4.750094 2.461244 5.611182 2.136905 3.491241 19 H 5.896053 5.611909 2.466072 3.490753 2.134868 11 12 13 14 15 11 O 0.000000 12 O 2.587198 0.000000 13 S 1.429423 1.421065 0.000000 14 C 4.023542 4.745934 3.692062 0.000000 15 C 3.510574 5.616532 4.259766 2.963368 0.000000 16 H 4.539088 5.601700 4.424398 1.079926 2.729342 17 H 4.272475 6.192110 4.821686 2.731406 1.080188 18 H 4.712183 4.889433 4.075803 1.079542 4.041928 19 H 3.898408 6.252825 4.906090 4.044035 1.080782 16 17 18 19 16 H 0.000000 17 H 2.124147 0.000000 18 H 1.799758 3.754908 0.000000 19 H 3.756637 1.801946 5.122703 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): 1.5063331 0.9058730 0.8413655 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 344.8121001701 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000199 -0.000027 0.000112 Rot= 1.000000 0.000065 0.000045 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) = -0.392075974048E-03 A.U. after 14 cycles NFock= 13 Conv=0.78D-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=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.60D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-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 -0.004132696 -0.001328104 0.004459406 2 6 -0.002957662 -0.000133021 0.004011991 3 6 -0.000397921 -0.000321897 0.000597624 4 1 0.000086669 0.000017362 -0.000047125 5 6 0.000055327 -0.000011729 0.000563332 6 1 0.000108196 -0.000024539 -0.000087043 7 1 -0.000353497 -0.000003227 0.000419982 8 1 -0.000594850 -0.000156139 0.000629454 9 6 -0.001154575 -0.000521774 0.001628110 10 6 -0.001509945 -0.000559603 0.001843600 11 8 0.003873277 0.001429430 -0.006443557 12 8 0.001087832 0.001620665 0.000042161 13 16 0.005289947 -0.000562061 -0.005376479 14 6 0.000266227 -0.000272353 -0.000771214 15 6 0.000027793 0.000677043 -0.000827065 16 1 0.000150553 -0.000010354 -0.000223537 17 1 0.000198854 0.000098557 -0.000289890 18 1 0.000014997 -0.000013960 -0.000079126 19 1 -0.000058528 0.000075702 -0.000050621 ------------------------------------------------------------------- Cartesian Forces: Max 0.006443557 RMS 0.001861778 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 = 0.000000453 at pt 45 Maximum DWI gradient std dev = 0.005506824 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 2.12218 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.866755 -1.605128 0.212863 2 6 0 0.066221 0.826100 1.276491 3 6 0 0.052028 -1.611508 1.208362 4 1 0 0.526762 -2.529407 1.547660 5 6 0 0.522091 -0.357609 1.760687 6 1 0 1.311031 -0.399304 2.514028 7 1 0 0.477287 1.774773 1.626635 8 1 0 -1.117131 -2.510496 -0.341633 9 6 0 -1.124281 0.903477 0.407030 10 6 0 -1.638578 -0.388749 -0.123539 11 8 0 0.696668 -0.791306 -1.283042 12 8 0 2.725914 0.516495 -0.350869 13 16 0 1.395726 0.365396 -0.824958 14 6 0 -1.722332 2.083632 0.177528 15 6 0 -2.782663 -0.495885 -0.816988 16 1 0 -2.613359 2.196081 -0.422272 17 1 0 -3.420234 0.342165 -1.057630 18 1 0 -1.367528 3.019403 0.582344 19 1 0 -3.160504 -1.435656 -1.193957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.812938 0.000000 3 C 1.354704 2.438601 0.000000 4 H 2.139594 3.397802 1.087673 0.000000 5 C 2.425069 1.357730 1.448546 2.182225 0.000000 6 H 3.390004 2.140716 2.181579 2.467039 1.091644 7 H 3.902426 1.091584 3.438414 4.305189 2.137061 8 H 1.090800 3.892495 2.139532 2.504430 3.426619 9 C 2.529252 1.476227 2.889807 3.976389 2.476543 10 C 1.479342 2.518389 2.475328 3.473329 2.867014 11 O 2.311780 3.092682 2.700997 3.326069 3.079425 12 O 4.210267 3.133389 3.756230 4.209299 3.174833 13 S 3.174722 2.529016 3.138163 3.842434 2.823391 14 C 3.786846 2.447044 4.226704 5.311855 3.674708 15 C 2.441663 3.774446 3.658160 4.547424 4.193439 16 H 4.231219 3.455835 4.925545 6.005932 4.595399 17 H 3.453456 4.223468 4.583466 5.532832 4.896379 18 H 4.666216 2.710729 4.883889 5.942176 4.045165 19 H 2.696135 4.650850 4.015273 4.723206 4.842893 6 7 8 9 10 6 H 0.000000 7 H 2.491829 0.000000 8 H 4.302081 4.977929 0.000000 9 C 3.473820 2.193539 3.495104 0.000000 10 C 3.956901 3.495829 2.195741 1.488574 0.000000 11 O 3.866374 3.885757 2.670530 3.007405 2.638157 12 O 3.323886 3.248093 4.892009 3.943117 4.463176 13 S 3.426480 2.973244 3.849521 2.856180 3.204329 14 C 4.563495 2.652098 4.662810 1.342796 2.492052 15 C 5.278572 4.664167 2.656805 2.491317 1.342118 16 H 5.546055 3.731972 4.939338 2.139140 2.778631 17 H 5.974227 4.944523 3.735586 2.780593 2.140341 18 H 4.753277 2.458249 5.612148 2.137065 3.491023 19 H 5.900661 5.612140 2.461119 3.490115 2.134963 11 12 13 14 15 11 O 0.000000 12 O 2.587882 0.000000 13 S 1.427055 1.420208 0.000000 14 C 4.031140 4.745736 3.698594 0.000000 15 C 3.522815 5.620196 4.266241 2.960958 0.000000 16 H 4.541111 5.597673 4.425644 1.079970 2.726012 17 H 4.276032 6.189107 4.821634 2.727855 1.080154 18 H 4.718270 4.887914 4.081645 1.079551 4.039552 19 H 3.911636 6.258722 4.913164 4.041621 1.080759 16 17 18 19 16 H 0.000000 17 H 2.119370 0.000000 18 H 1.799780 3.751096 0.000000 19 H 3.752916 1.801858 5.120308 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): 1.4983939 0.8999820 0.8384786 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 344.3499525919 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000205 -0.000028 0.000112 Rot= 1.000000 0.000068 0.000052 0.000050 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) = -0.146839028508E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.90D-09 Max=3.02D-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 -0.003757856 -0.001143602 0.004130715 2 6 -0.002725625 -0.000202307 0.003664568 3 6 -0.000416986 -0.000290430 0.000623936 4 1 0.000062841 0.000010382 -0.000032828 5 6 0.000015412 -0.000060590 0.000545618 6 1 0.000092949 -0.000021251 -0.000073876 7 1 -0.000335997 -0.000013384 0.000397392 8 1 -0.000549394 -0.000128928 0.000601257 9 6 -0.001196589 -0.000494780 0.001657245 10 6 -0.001540192 -0.000518702 0.001840725 11 8 0.003587645 0.001301821 -0.006075838 12 8 0.001042389 0.001596760 0.000058945 13 16 0.005090384 -0.000536816 -0.005151607 14 6 0.000271390 -0.000269285 -0.000748606 15 6 0.000044689 0.000633531 -0.000804031 16 1 0.000146217 -0.000013044 -0.000210930 17 1 0.000191562 0.000089094 -0.000269672 18 1 0.000023206 -0.000012186 -0.000088448 19 1 -0.000046045 0.000073718 -0.000064564 ------------------------------------------------------------------- Cartesian Forces: Max 0.006075838 RMS 0.001755114 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 = 0.000000230 at pt 45 Maximum DWI gradient std dev = 0.005158116 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 2.42541 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881263 -1.609335 0.228971 2 6 0 0.055669 0.825140 1.290655 3 6 0 0.050233 -1.612787 1.210814 4 1 0 0.529771 -2.529601 1.546706 5 6 0 0.522131 -0.357663 1.762899 6 1 0 1.315702 -0.400442 2.511202 7 1 0 0.462184 1.774289 1.644693 8 1 0 -1.142608 -2.517866 -0.315325 9 6 0 -1.129031 0.901372 0.413658 10 6 0 -1.644476 -0.390707 -0.116085 11 8 0 0.707180 -0.787425 -1.300762 12 8 0 2.729028 0.521254 -0.350658 13 16 0 1.403179 0.364549 -0.832584 14 6 0 -1.721273 2.082713 0.174606 15 6 0 -2.782611 -0.493538 -0.820242 16 1 0 -2.607360 2.195677 -0.432445 17 1 0 -3.412578 0.347413 -1.070503 18 1 0 -1.366205 3.019022 0.577951 19 1 0 -3.162437 -1.432410 -1.197385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.816325 0.000000 3 C 1.353408 2.439240 0.000000 4 H 2.138769 3.397738 1.087809 0.000000 5 C 2.426753 1.356328 1.450110 2.182684 0.000000 6 H 3.390672 2.139970 2.182247 2.466020 1.091578 7 H 3.906153 1.091549 3.439511 4.305535 2.136068 8 H 1.090866 3.897529 2.138022 2.502829 3.428826 9 C 2.529654 1.475957 2.889138 3.975802 2.476279 10 C 1.478719 2.519463 2.475111 3.473772 2.868075 11 O 2.353459 3.120942 2.724118 3.342862 3.099187 12 O 4.231971 3.151683 3.764076 4.212415 3.179625 13 S 3.200280 2.556575 3.148936 3.847073 2.834496 14 C 3.786792 2.446340 4.227136 5.312560 3.675728 15 C 2.441511 3.775001 3.660998 4.551908 4.196712 16 H 4.230248 3.455310 4.926205 6.007236 4.597042 17 H 3.453267 4.222799 4.586704 5.537970 4.899718 18 H 4.666760 2.709758 4.884717 5.943099 4.046222 19 H 2.696210 4.652213 4.019105 4.729299 4.847103 6 7 8 9 10 6 H 0.000000 7 H 2.491743 0.000000 8 H 4.303025 4.983937 0.000000 9 C 3.474354 2.193034 3.496111 0.000000 10 C 3.957952 3.496507 2.194624 1.488550 0.000000 11 O 3.879578 3.911280 2.717946 3.027036 2.662918 12 O 3.322237 3.269572 4.922100 3.951365 4.473727 13 S 3.431293 3.001623 3.880324 2.872871 3.220557 14 C 4.566066 2.650240 4.662640 1.342930 2.491627 15 C 5.282362 4.663437 2.653762 2.490504 1.342298 16 H 5.549352 3.730171 4.937277 2.139292 2.777879 17 H 5.978673 4.941867 3.732678 2.779243 2.140543 18 H 4.756345 2.455668 5.612937 2.137214 3.490755 19 H 5.905278 5.612327 2.456818 3.489519 2.135079 11 12 13 14 15 11 O 0.000000 12 O 2.589055 0.000000 13 S 1.425009 1.419395 0.000000 14 C 4.038786 4.745444 3.705229 0.000000 15 C 3.534956 5.623920 4.272857 2.958586 0.000000 16 H 4.543022 5.593515 4.426914 1.080010 2.722679 17 H 4.279403 6.186091 4.821662 2.724348 1.080134 18 H 4.724143 4.885907 4.087215 1.079554 4.037230 19 H 3.924364 6.264433 4.920061 4.039233 1.080734 16 17 18 19 16 H 0.000000 17 H 2.114610 0.000000 18 H 1.799795 3.747337 0.000000 19 H 3.749168 1.801788 5.117960 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): 1.4904982 0.8940367 0.8355396 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 343.8875434062 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000205 -0.000030 0.000112 Rot= 1.000000 0.000069 0.000057 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) = -0.247402397008E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-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 -0.003406237 -0.000984529 0.003799127 2 6 -0.002483336 -0.000247640 0.003312208 3 6 -0.000449147 -0.000264563 0.000641017 4 1 0.000041851 0.000005144 -0.000020312 5 6 -0.000031881 -0.000094290 0.000522163 6 1 0.000078400 -0.000018699 -0.000063245 7 1 -0.000312183 -0.000021103 0.000368005 8 1 -0.000500200 -0.000104124 0.000564043 9 6 -0.001201509 -0.000457348 0.001635641 10 6 -0.001530251 -0.000474336 0.001793914 11 8 0.003326661 0.001187247 -0.005682773 12 8 0.000981045 0.001541652 0.000067624 13 16 0.004838247 -0.000498960 -0.004877867 14 6 0.000271697 -0.000261147 -0.000699335 15 6 0.000060709 0.000572072 -0.000755540 16 1 0.000138809 -0.000014759 -0.000193519 17 1 0.000181127 0.000077652 -0.000246150 18 1 0.000030102 -0.000011130 -0.000092540 19 1 -0.000033905 0.000068861 -0.000072464 ------------------------------------------------------------------- Cartesian Forces: Max 0.005682773 RMS 0.001640402 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 = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005109051 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 2.72864 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895453 -1.613215 0.244872 2 6 0 0.045329 0.823984 1.304383 3 6 0 0.048183 -1.614032 1.213579 4 1 0 0.531924 -2.529953 1.546255 5 6 0 0.521958 -0.357917 1.765179 6 1 0 1.319952 -0.401546 2.508620 7 1 0 0.447192 1.773497 1.662624 8 1 0 -1.167713 -2.524809 -0.288979 9 6 0 -1.134093 0.899261 0.420640 10 6 0 -1.650719 -0.392629 -0.108302 11 8 0 0.717697 -0.783628 -1.318604 12 8 0 2.732178 0.526171 -0.350409 13 16 0 1.410789 0.363723 -0.840334 14 6 0 -1.720152 2.081780 0.171708 15 6 0 -2.782507 -0.491299 -0.823508 16 1 0 -2.601316 2.195204 -0.442445 17 1 0 -3.404896 0.352428 -1.083169 18 1 0 -1.364474 3.018678 0.573142 19 1 0 -3.163958 -1.429207 -1.201335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.819144 0.000000 3 C 1.352347 2.439709 0.000000 4 H 2.138085 3.397671 1.087928 0.000000 5 C 2.428201 1.355138 1.451396 2.183063 0.000000 6 H 3.391270 2.139339 2.182807 2.465207 1.091514 7 H 3.909288 1.091515 3.440378 4.305856 2.135190 8 H 1.090929 3.901883 2.136726 2.501375 3.430739 9 C 2.529897 1.475705 2.888455 3.975189 2.476043 10 C 1.478171 2.520398 2.474967 3.474139 2.869087 11 O 2.394770 3.149057 2.747685 3.360295 3.119177 12 O 4.253356 3.169572 3.772314 4.216437 3.184713 13 S 3.225633 2.583822 3.160185 3.852476 2.845960 14 C 3.786618 2.445798 4.227474 5.313126 3.676728 15 C 2.441537 3.775520 3.663749 4.556022 4.199830 16 H 4.229235 3.454907 4.926717 6.008263 4.598572 17 H 3.453223 4.222183 4.589747 5.542611 4.902842 18 H 4.667138 2.709048 4.885465 5.943953 4.047342 19 H 2.696570 4.653495 4.022912 4.735022 4.851169 6 7 8 9 10 6 H 0.000000 7 H 2.491633 0.000000 8 H 4.303868 4.989199 0.000000 9 C 3.474780 2.192550 3.496991 0.000000 10 C 3.958945 3.497072 2.193657 1.488510 0.000000 11 O 3.893115 3.936977 2.765251 3.047329 2.688328 12 O 3.321008 3.290789 4.951909 3.960021 4.484707 13 S 3.436479 3.029981 3.911046 2.890205 3.237402 14 C 4.568402 2.648632 4.662412 1.343050 2.491170 15 C 5.285953 4.662736 2.651121 2.489745 1.342460 16 H 5.552318 3.728612 4.935311 2.139422 2.777079 17 H 5.982776 4.939372 3.730177 2.777951 2.140704 18 H 4.759218 2.453483 5.613574 2.137349 3.490461 19 H 5.909763 5.612484 2.453106 3.488971 2.135206 11 12 13 14 15 11 O 0.000000 12 O 2.590580 0.000000 13 S 1.423212 1.418620 0.000000 14 C 4.046567 4.745078 3.711973 0.000000 15 C 3.547112 5.627683 4.279612 2.956314 0.000000 16 H 4.544990 5.589302 4.428276 1.080045 2.719437 17 H 4.282735 6.183105 4.821817 2.720981 1.080124 18 H 4.729870 4.883451 4.092529 1.079552 4.035020 19 H 3.936720 6.269927 4.926787 4.036936 1.080708 16 17 18 19 16 H 0.000000 17 H 2.109998 0.000000 18 H 1.799806 3.743738 0.000000 19 H 3.745509 1.801732 5.115720 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): 1.4826542 0.8880523 0.8325443 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 343.4253507980 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 0.000060 0.000052 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) = -0.340661566952E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-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=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.85D-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 -0.003084315 -0.000849375 0.003476891 2 6 -0.002242926 -0.000273284 0.002968489 3 6 -0.000490202 -0.000243326 0.000653340 4 1 0.000023240 0.000001169 -0.000008911 5 6 -0.000083595 -0.000116496 0.000497451 6 1 0.000064565 -0.000016752 -0.000054228 7 1 -0.000284907 -0.000026451 0.000335065 8 1 -0.000451162 -0.000082526 0.000522399 9 6 -0.001176783 -0.000414542 0.001574925 10 6 -0.001489626 -0.000429383 0.001714799 11 8 0.003097128 0.001083680 -0.005291319 12 8 0.000912798 0.001464267 0.000070877 13 16 0.004558196 -0.000448804 -0.004580364 14 6 0.000265801 -0.000249468 -0.000630101 15 6 0.000071929 0.000500176 -0.000688166 16 1 0.000129263 -0.000015470 -0.000173319 17 1 0.000168796 0.000065328 -0.000221476 18 1 0.000035185 -0.000010778 -0.000091779 19 1 -0.000023385 0.000062034 -0.000074573 ------------------------------------------------------------------- Cartesian Forces: Max 0.005291319 RMS 0.001524156 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 = 0.000000013 at pt 21 Maximum DWI gradient std dev = 0.005227319 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 3.03187 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909393 -1.616824 0.260590 2 6 0 0.035227 0.822669 1.317657 3 6 0 0.045793 -1.615264 1.216674 4 1 0 0.533205 -2.530447 1.546348 5 6 0 0.521520 -0.358336 1.767536 6 1 0 1.323755 -0.402637 2.506266 7 1 0 0.432473 1.772437 1.680236 8 1 0 -1.192375 -2.531324 -0.262730 9 6 0 -1.139399 0.897166 0.427868 10 6 0 -1.657240 -0.394507 -0.100276 11 8 0 0.728327 -0.779889 -1.336603 12 8 0 2.735353 0.531202 -0.350132 13 16 0 1.418540 0.362937 -0.848198 14 6 0 -1.718989 2.080841 0.168920 15 6 0 -2.782368 -0.489220 -0.826708 16 1 0 -2.595305 2.194692 -0.452106 17 1 0 -3.397254 0.357128 -1.095545 18 1 0 -1.362376 3.018342 0.568099 19 1 0 -3.165102 -1.426148 -1.205594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.821493 0.000000 3 C 1.351473 2.440046 0.000000 4 H 2.137515 3.397598 1.088034 0.000000 5 C 2.429443 1.354121 1.452458 2.183376 0.000000 6 H 3.391793 2.138802 2.183277 2.464546 1.091451 7 H 3.911916 1.091480 3.441065 4.306145 2.134418 8 H 1.090987 3.905624 2.135618 2.500078 3.432389 9 C 2.530026 1.475473 2.887767 3.974561 2.475812 10 C 1.477686 2.521209 2.474858 3.474429 2.870022 11 O 2.435901 3.177055 2.771809 3.378451 3.139452 12 O 4.274479 3.187029 3.780995 4.221349 3.190118 13 S 3.250867 2.610716 3.171973 3.858671 2.857787 14 C 3.786367 2.445376 4.227698 5.313536 3.677640 15 C 2.441668 3.776002 3.666317 4.559718 4.202726 16 H 4.228225 3.454592 4.927067 6.009021 4.599930 17 H 3.453265 4.221634 4.592522 5.546729 4.905702 18 H 4.667389 2.708526 4.886092 5.944684 4.048416 19 H 2.697087 4.654684 4.026537 4.740268 4.854988 6 7 8 9 10 6 H 0.000000 7 H 2.491517 0.000000 8 H 4.304597 4.993757 0.000000 9 C 3.475105 2.192102 3.497753 0.000000 10 C 3.959856 3.497538 2.192824 1.488460 0.000000 11 O 3.906981 3.962729 2.812440 3.068268 2.714397 12 O 3.320191 3.311542 4.981340 3.968994 4.496024 13 S 3.442022 3.058103 3.941624 2.908057 3.254770 14 C 4.570464 2.647259 4.662157 1.343155 2.490708 15 C 5.289278 4.662088 2.648838 2.489051 1.342605 16 H 5.554919 3.727282 4.933488 2.139530 2.776275 17 H 5.986503 4.937091 3.728033 2.776749 2.140833 18 H 4.761817 2.451656 5.614087 2.137469 3.490159 19 H 5.913994 5.612621 2.449911 3.488475 2.135336 11 12 13 14 15 11 O 0.000000 12 O 2.592343 0.000000 13 S 1.421614 1.417878 0.000000 14 C 4.054594 4.744677 3.718845 0.000000 15 C 3.559418 5.631486 4.286521 2.954194 0.000000 16 H 4.547196 5.585115 4.429804 1.080077 2.716376 17 H 4.286179 6.180195 4.822145 2.717835 1.080122 18 H 4.735556 4.880615 4.097629 1.079549 4.032971 19 H 3.948874 6.275222 4.933390 4.034787 1.080682 16 17 18 19 16 H 0.000000 17 H 2.105653 0.000000 18 H 1.799815 3.740387 0.000000 19 H 3.742044 1.801688 5.113639 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): 1.4748655 0.8820364 0.8294841 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 342.9633112151 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 0.000061 0.000053 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) = -0.426690549693E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-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 -0.002792298 -0.000734670 0.003169733 2 6 -0.002011185 -0.000283769 0.002640453 3 6 -0.000535884 -0.000225882 0.000664137 4 1 0.000006636 -0.000001946 0.000001849 5 6 -0.000136861 -0.000130671 0.000474787 6 1 0.000051458 -0.000015302 -0.000046090 7 1 -0.000256122 -0.000029673 0.000300717 8 1 -0.000404374 -0.000064214 0.000479271 9 6 -0.001129696 -0.000370281 0.001486119 10 6 -0.001426701 -0.000385675 0.001613420 11 8 0.002899212 0.000989492 -0.004915775 12 8 0.000843268 0.001372094 0.000070891 13 16 0.004267296 -0.000389129 -0.004276265 14 6 0.000252689 -0.000235528 -0.000547554 15 6 0.000075852 0.000424367 -0.000608103 16 1 0.000118235 -0.000015324 -0.000151839 17 1 0.000155411 0.000052979 -0.000196899 18 1 0.000038235 -0.000010958 -0.000087019 19 1 -0.000015172 0.000054091 -0.000071832 ------------------------------------------------------------------- Cartesian Forces: Max 0.004915775 RMS 0.001410371 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 = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005422074 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 3.33511 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923136 -1.620206 0.276136 2 6 0 0.025390 0.821227 1.330448 3 6 0 0.042981 -1.616498 1.220129 4 1 0 0.533572 -2.531079 1.547056 5 6 0 0.520767 -0.358893 1.769991 6 1 0 1.327072 -0.403734 2.504154 7 1 0 0.418176 1.771147 1.697355 8 1 0 -1.216549 -2.537422 -0.236686 9 6 0 -1.144882 0.895104 0.435240 10 6 0 -1.663976 -0.396335 -0.092089 11 8 0 0.739173 -0.776194 -1.354800 12 8 0 2.738549 0.536305 -0.349830 13 16 0 1.426419 0.362216 -0.856169 14 6 0 -1.717816 2.079898 0.166325 15 6 0 -2.782225 -0.487340 -0.829765 16 1 0 -2.589414 2.194168 -0.461279 17 1 0 -3.389722 0.361453 -1.107551 18 1 0 -1.359975 3.017986 0.563007 19 1 0 -3.165944 -1.423314 -1.209945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.823449 0.000000 3 C 1.350747 2.440283 0.000000 4 H 2.137036 3.397517 1.088127 0.000000 5 C 2.430507 1.353247 1.453340 2.183634 0.000000 6 H 3.392241 2.138338 2.183668 2.463996 1.091391 7 H 3.914109 1.091444 3.441606 4.306397 2.133746 8 H 1.091038 3.908816 2.134673 2.498940 3.433804 9 C 2.530073 1.475261 2.887077 3.973924 2.475572 10 C 1.477258 2.521909 2.474755 3.474643 2.870861 11 O 2.477010 3.204964 2.796614 3.397450 3.160088 12 O 4.295382 3.204020 3.790174 4.227168 3.195869 13 S 3.276052 2.637208 3.184371 3.865724 2.870003 14 C 3.786073 2.445037 4.227796 5.313782 3.678410 15 C 2.441847 3.776450 3.668631 4.562965 4.205352 16 H 4.227258 3.454338 4.927251 6.009526 4.601077 17 H 3.453348 4.221164 4.594979 5.550308 4.908266 18 H 4.667541 2.708127 4.886567 5.945249 4.049359 19 H 2.697665 4.655768 4.029861 4.744957 4.858482 6 7 8 9 10 6 H 0.000000 7 H 2.491410 0.000000 8 H 4.305210 4.997660 0.000000 9 C 3.475334 2.191697 3.498407 0.000000 10 C 3.960669 3.497920 2.192111 1.488405 0.000000 11 O 3.921209 3.988437 2.859536 3.089845 2.741141 12 O 3.319814 3.331656 5.010329 3.978204 4.507602 13 S 3.447944 3.085794 3.972019 2.926311 3.272577 14 C 4.572223 2.646100 4.661902 1.343245 2.490263 15 C 5.292290 4.661509 2.646869 2.488429 1.342732 16 H 5.557135 3.726156 4.931849 2.139622 2.775508 17 H 5.989831 4.935061 3.726199 2.775661 2.140936 18 H 4.764078 2.450137 5.614502 2.137572 3.489865 19 H 5.917877 5.612744 2.447164 3.488035 2.135462 11 12 13 14 15 11 O 0.000000 12 O 2.594248 0.000000 13 S 1.420182 1.417170 0.000000 14 C 4.062989 4.744290 3.725875 0.000000 15 C 3.572021 5.635346 4.293615 2.952266 0.000000 16 H 4.549826 5.581049 4.431580 1.080104 2.713567 17 H 4.289888 6.177412 4.822698 2.714974 1.080124 18 H 4.741329 4.877489 4.102580 1.079544 4.031119 19 H 3.961021 6.280362 4.939947 4.032827 1.080659 16 17 18 19 16 H 0.000000 17 H 2.101668 0.000000 18 H 1.799821 3.737353 0.000000 19 H 3.738859 1.801653 5.111754 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): 1.4671343 0.8759903 0.8263478 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 342.5010411450 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 0.000061 0.000053 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) = -0.505750440703E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.62D-09 Max=2.61D-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 -0.002527815 -0.000636740 0.002879890 2 6 -0.001791747 -0.000283089 0.002331702 3 6 -0.000582351 -0.000211587 0.000675294 4 1 -0.000008191 -0.000004495 0.000012211 5 6 -0.000189145 -0.000139648 0.000456228 6 1 0.000039144 -0.000014266 -0.000038353 7 1 -0.000227111 -0.000031069 0.000266352 8 1 -0.000360808 -0.000048958 0.000436408 9 6 -0.001066783 -0.000327355 0.001378967 10 6 -0.001348484 -0.000344327 0.001498208 11 8 0.002729550 0.000903582 -0.004562462 12 8 0.000775710 0.001271303 0.000069306 13 16 0.003977174 -0.000323875 -0.003977033 14 6 0.000231964 -0.000220345 -0.000457765 15 6 0.000071438 0.000349828 -0.000520818 16 1 0.000106173 -0.000014561 -0.000130192 17 1 0.000141503 0.000041259 -0.000173127 18 1 0.000039264 -0.000011437 -0.000079326 19 1 -0.000009486 0.000045779 -0.000065487 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562462 RMS 0.001301474 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 = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005632711 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.63834 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936712 -1.623392 0.291508 2 6 0 0.015851 0.819685 1.342721 3 6 0 0.039677 -1.617750 1.223984 4 1 0 0.532968 -2.531847 1.548467 5 6 0 0.519654 -0.359573 1.772572 6 1 0 1.329849 -0.404853 2.502325 7 1 0 0.404433 1.769665 1.713816 8 1 0 -1.240201 -2.543115 -0.210946 9 6 0 -1.150482 0.893089 0.442662 10 6 0 -1.670870 -0.398108 -0.083816 11 8 0 0.750330 -0.772531 -1.373234 12 8 0 2.741765 0.541444 -0.349505 13 16 0 1.434420 0.361579 -0.864244 14 6 0 -1.716677 2.078956 0.163998 15 6 0 -2.782117 -0.485689 -0.832607 16 1 0 -2.583733 2.193654 -0.469827 17 1 0 -3.382371 0.365362 -1.119113 18 1 0 -1.357354 3.017583 0.558040 19 1 0 -3.166579 -1.420765 -1.214183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.825075 0.000000 3 C 1.350141 2.440442 0.000000 4 H 2.136633 3.397427 1.088209 0.000000 5 C 2.431418 1.352493 1.454076 2.183844 0.000000 6 H 3.392617 2.137935 2.183991 2.463527 1.091332 7 H 3.915924 1.091407 3.442029 4.306608 2.133163 8 H 1.091080 3.911518 2.133872 2.497957 3.435009 9 C 2.530063 1.475068 2.886391 3.973285 2.475313 10 C 1.476880 2.522510 2.474639 3.474780 2.871595 11 O 2.518222 3.232804 2.822226 3.417423 3.181169 12 O 4.316087 3.220505 3.799903 4.233934 3.202002 13 S 3.301233 2.663249 3.197460 3.873720 2.882647 14 C 3.785760 2.444751 4.227763 5.313865 3.679009 15 C 2.442031 3.776861 3.670647 4.565749 4.207677 16 H 4.226363 3.454122 4.927279 6.009800 4.601992 17 H 3.453438 4.220775 4.597091 5.553349 4.910516 18 H 4.667614 2.707798 4.886869 5.945623 4.050114 19 H 2.698234 4.656741 4.032808 4.749041 4.861599 6 7 8 9 10 6 H 0.000000 7 H 2.491320 0.000000 8 H 4.305712 5.000959 0.000000 9 C 3.475472 2.191341 3.498964 0.000000 10 C 3.961375 3.498229 2.191504 1.488346 0.000000 11 O 3.935859 4.014010 2.906561 3.112049 2.768574 12 O 3.319927 3.350961 5.038824 3.987576 4.519369 13 S 3.454293 3.112872 4.002205 2.944864 3.290748 14 C 4.573664 2.645128 4.661668 1.343321 2.489851 15 C 5.294957 4.661007 2.645178 2.487885 1.342843 16 H 5.558961 3.725211 4.930423 2.139699 2.774807 17 H 5.992750 4.933298 3.724634 2.774701 2.141018 18 H 4.765960 2.448879 5.614839 2.137658 3.489587 19 H 5.921349 5.612855 2.444808 3.487650 2.135579 11 12 13 14 15 11 O 0.000000 12 O 2.596221 0.000000 13 S 1.418892 1.416495 0.000000 14 C 4.071877 4.743979 3.733106 0.000000 15 C 3.585071 5.639296 4.300936 2.950557 0.000000 16 H 4.553062 5.577204 4.433692 1.080127 2.711059 17 H 4.294018 6.174815 4.823531 2.712436 1.080129 18 H 4.747327 4.874184 4.107463 1.079539 4.029487 19 H 3.973371 6.285416 4.946554 4.031084 1.080638 16 17 18 19 16 H 0.000000 17 H 2.098105 0.000000 18 H 1.799827 3.734677 0.000000 19 H 3.736013 1.801625 5.110088 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): 1.4594634 0.8699121 0.8231226 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 342.0380223384 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000208 -0.000053 0.000142 Rot= 1.000000 0.000072 0.000060 0.000053 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) = -0.578213263373E-02 A.U. after 14 cycles NFock= 13 Conv=0.42D-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=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-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 -0.002287796 -0.000552396 0.002607814 2 6 -0.001586464 -0.000274467 0.002044120 3 6 -0.000626327 -0.000199898 0.000687465 4 1 -0.000021342 -0.000006659 0.000022220 5 6 -0.000238363 -0.000145534 0.000442673 6 1 0.000027731 -0.000013581 -0.000030766 7 1 -0.000198724 -0.000030939 0.000232896 8 1 -0.000320813 -0.000036435 0.000394776 9 6 -0.000993625 -0.000287551 0.001261635 10 6 -0.001260586 -0.000305976 0.001376034 11 8 0.002583082 0.000825160 -0.004232851 12 8 0.000711793 0.001166856 0.000067246 13 16 0.003695568 -0.000257119 -0.003690045 14 6 0.000203920 -0.000204668 -0.000365947 15 6 0.000058872 0.000280319 -0.000430979 16 1 0.000093423 -0.000013425 -0.000109166 17 1 0.000127413 0.000030636 -0.000150538 18 1 0.000038440 -0.000011997 -0.000069783 19 1 -0.000006201 0.000037672 -0.000056804 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232851 RMS 0.001198863 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005816957 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.94157 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950138 -1.626404 0.306687 2 6 0 0.006644 0.818068 1.354435 3 6 0 0.035820 -1.619034 1.228284 4 1 0 0.531333 -2.532757 1.550678 5 6 0 0.518140 -0.360365 1.775315 6 1 0 1.332033 -0.406011 2.500835 7 1 0 0.391371 1.768031 1.729457 8 1 0 -1.263292 -2.548415 -0.185608 9 6 0 -1.156140 0.891131 0.450050 10 6 0 -1.677871 -0.399823 -0.075529 11 8 0 0.761881 -0.768896 -1.391935 12 8 0 2.745002 0.546582 -0.349155 13 16 0 1.442539 0.361045 -0.872426 14 6 0 -1.715625 2.078012 0.162007 15 6 0 -2.782091 -0.484281 -0.835164 16 1 0 -2.578366 2.193160 -0.477628 17 1 0 -3.375275 0.368836 -1.130148 18 1 0 -1.354612 3.017115 0.553351 19 1 0 -3.167115 -1.418537 -1.218126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.826420 0.000000 3 C 1.349633 2.440539 0.000000 4 H 2.136292 3.397327 1.088283 0.000000 5 C 2.432193 1.351841 1.454690 2.184015 0.000000 6 H 3.392926 2.137582 2.184256 2.463121 1.091276 7 H 3.917411 1.091369 3.442354 4.306776 2.132661 8 H 1.091112 3.913781 2.133198 2.497121 3.436027 9 C 2.530014 1.474896 2.885714 3.972650 2.475032 10 C 1.476545 2.523023 2.474499 3.474843 2.872220 11 O 2.559618 3.260580 2.848762 3.438506 3.202777 12 O 4.336595 3.236437 3.810233 4.241701 3.208558 13 S 3.326434 2.688786 3.211316 3.882759 2.895769 14 C 3.785446 2.444495 4.227607 5.313795 3.679423 15 C 2.442196 3.777234 3.672344 4.568071 4.209689 16 H 4.225559 3.453927 4.927163 6.009870 4.602673 17 H 3.453516 4.220467 4.598848 5.555867 4.912447 18 H 4.667623 2.707501 4.886994 5.945798 4.050650 19 H 2.698750 4.657598 4.035334 4.752503 4.864312 6 7 8 9 10 6 H 0.000000 7 H 2.491250 0.000000 8 H 4.306110 5.003708 0.000000 9 C 3.475529 2.191034 3.499431 0.000000 10 C 3.961970 3.498475 2.190991 1.488287 0.000000 11 O 3.951001 4.039351 2.953513 3.134869 2.796699 12 O 3.320596 3.369294 5.066772 3.997043 4.531265 13 S 3.461138 3.139165 4.032146 2.963624 3.309218 14 C 4.574790 2.644319 4.661467 1.343384 2.489481 15 C 5.297266 4.660585 2.643733 2.487418 1.342937 16 H 5.560409 3.724419 4.929222 2.139765 2.774191 17 H 5.995263 4.931806 3.723303 2.773874 2.141084 18 H 4.767446 2.447834 5.615115 2.137725 3.489333 19 H 5.924374 5.612957 2.442798 3.487320 2.135686 11 12 13 14 15 11 O 0.000000 12 O 2.598200 0.000000 13 S 1.417728 1.415855 0.000000 14 C 4.081379 4.743812 3.740592 0.000000 15 C 3.598713 5.643372 4.308534 2.949075 0.000000 16 H 4.557080 5.573686 4.436236 1.080146 2.708879 17 H 4.298724 6.172466 4.824709 2.710237 1.080135 18 H 4.753688 4.870819 4.112371 1.079534 4.028081 19 H 3.986133 6.290464 4.953316 4.029572 1.080619 16 17 18 19 16 H 0.000000 17 H 2.094995 0.000000 18 H 1.799831 3.732376 0.000000 19 H 3.733540 1.801603 5.108650 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): 1.4518573 0.8637985 0.8197952 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 341.5737544881 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000216 -0.000061 0.000161 Rot= 1.000000 0.000072 0.000058 0.000053 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) = -0.644512812306E-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=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-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 -0.002069262 -0.000479135 0.002353193 2 6 -0.001396280 -0.000260422 0.001778778 3 6 -0.000665160 -0.000190324 0.000700271 4 1 -0.000032842 -0.000008532 0.000031763 5 6 -0.000282878 -0.000149685 0.000434049 6 1 0.000017321 -0.000013190 -0.000023256 7 1 -0.000171549 -0.000029590 0.000200996 8 1 -0.000284422 -0.000026351 0.000354887 9 6 -0.000914788 -0.000251829 0.001140687 10 6 -0.001167428 -0.000270888 0.001252264 11 8 0.002454202 0.000753567 -0.003925610 12 8 0.000652151 0.001062607 0.000065387 13 16 0.003427427 -0.000192467 -0.003419778 14 6 0.000169522 -0.000188993 -0.000276302 15 6 0.000039254 0.000218238 -0.000342410 16 1 0.000080294 -0.000012126 -0.000089332 17 1 0.000113383 0.000021398 -0.000129352 18 1 0.000036040 -0.000012463 -0.000059337 19 1 -0.000004986 0.000030184 -0.000046898 ------------------------------------------------------------------- Cartesian Forces: Max 0.003925610 RMS 0.001103239 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005944619 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 4.24479 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963410 -1.629257 0.321644 2 6 0 -0.002193 0.816395 1.365546 3 6 0 0.031364 -1.620363 1.233074 4 1 0 0.528611 -2.533814 1.553783 5 6 0 0.516192 -0.361265 1.778262 6 1 0 1.333570 -0.407225 2.499750 7 1 0 0.379110 1.766281 1.744130 8 1 0 -1.285777 -2.553334 -0.160783 9 6 0 -1.161806 0.889235 0.457331 10 6 0 -1.684929 -0.401475 -0.067292 11 8 0 0.773889 -0.765287 -1.410917 12 8 0 2.748261 0.551690 -0.348777 13 16 0 1.450773 0.360629 -0.880717 14 6 0 -1.714717 2.077066 0.160410 15 6 0 -2.782200 -0.483119 -0.837374 16 1 0 -2.573419 2.192690 -0.484577 17 1 0 -3.368514 0.371873 -1.140574 18 1 0 -1.351858 3.016568 0.549067 19 1 0 -3.167669 -1.416646 -1.221622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.827522 0.000000 3 C 1.349206 2.440588 0.000000 4 H 2.136005 3.397218 1.088348 0.000000 5 C 2.432851 1.351274 1.455204 2.184151 0.000000 6 H 3.393173 2.137271 2.184471 2.462762 1.091221 7 H 3.918610 1.091330 3.442596 4.306902 2.132231 8 H 1.091135 3.915653 2.132635 2.496422 3.436882 9 C 2.529936 1.474741 2.885050 3.972025 2.474730 10 C 1.476248 2.523457 2.474328 3.474840 2.872738 11 O 2.601234 3.288277 2.876314 3.460823 3.224981 12 O 4.356891 3.251764 3.821203 4.250519 3.215573 13 S 3.351656 2.713767 3.226014 3.892939 2.909423 14 C 3.785141 2.444255 4.227339 5.313589 3.679655 15 C 2.442325 3.777570 3.673720 4.569951 4.211388 16 H 4.224854 3.453743 4.926925 6.009770 4.603131 17 H 3.453568 4.220232 4.600259 5.557892 4.914066 18 H 4.667580 2.707211 4.886952 5.945785 4.050961 19 H 2.699191 4.658341 4.037430 4.755357 4.866617 6 7 8 9 10 6 H 0.000000 7 H 2.491201 0.000000 8 H 4.306414 5.005958 0.000000 9 C 3.475512 2.190772 3.499817 0.000000 10 C 3.962458 3.498668 2.190561 1.488228 0.000000 11 O 3.966707 4.064359 3.000362 3.158277 2.825504 12 O 3.321893 3.386499 5.094112 4.006541 4.543229 13 S 3.468558 3.164514 4.061797 2.982511 3.327926 14 C 4.575617 2.643647 4.661305 1.343435 2.489157 15 C 5.299219 4.660241 2.642508 2.487025 1.343017 16 H 5.561504 3.723759 4.928245 2.139821 2.773668 17 H 5.997379 4.930576 3.722180 2.773180 2.141135 18 H 4.768547 2.446966 5.615342 2.137775 3.489105 19 H 5.926946 5.613051 2.441097 3.487041 2.135782 11 12 13 14 15 11 O 0.000000 12 O 2.600138 0.000000 13 S 1.416676 1.415252 0.000000 14 C 4.091602 4.743862 3.748391 0.000000 15 C 3.613079 5.647615 4.316463 2.947820 0.000000 16 H 4.562039 5.570602 4.439313 1.080159 2.707029 17 H 4.304152 6.170431 4.826301 2.708373 1.080142 18 H 4.760543 4.867517 4.117407 1.079530 4.026898 19 H 3.999497 6.295588 4.960336 4.028288 1.080604 16 17 18 19 16 H 0.000000 17 H 2.092339 0.000000 18 H 1.799835 3.730443 0.000000 19 H 3.731443 1.801585 5.107435 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): 1.4443236 0.8576468 0.8163527 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 341.1078724967 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 0.000055 0.000053 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) = -0.705111161636E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.37D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-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 -0.001869680 -0.000415119 0.002115505 2 6 -0.001221698 -0.000242907 0.001536369 3 6 -0.000696789 -0.000182332 0.000712572 4 1 -0.000042678 -0.000010132 0.000040638 5 6 -0.000321517 -0.000152855 0.000429551 6 1 0.000008013 -0.000013035 -0.000015870 7 1 -0.000146026 -0.000027336 0.000171141 8 1 -0.000251515 -0.000018385 0.000317032 9 6 -0.000833931 -0.000220540 0.001021133 10 6 -0.001072401 -0.000239111 0.001130888 11 8 0.002337474 0.000688136 -0.003637994 12 8 0.000596804 0.000961412 0.000064034 13 16 0.003175664 -0.000132719 -0.003168658 14 6 0.000130304 -0.000173610 -0.000191997 15 6 0.000014261 0.000164808 -0.000258137 16 1 0.000067107 -0.000010809 -0.000071076 17 1 0.000099604 0.000013685 -0.000109716 18 1 0.000032399 -0.000012721 -0.000048745 19 1 -0.000005397 0.000023570 -0.000036670 ------------------------------------------------------------------- Cartesian Forces: Max 0.003637994 RMS 0.001014808 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 = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005997916 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 4.54801 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976514 -1.631961 0.336340 2 6 0 -0.010627 0.814686 1.376016 3 6 0 0.026276 -1.621748 1.238391 4 1 0 0.524763 -2.535026 1.557865 5 6 0 0.513786 -0.362269 1.781453 6 1 0 1.334416 -0.408508 2.499141 7 1 0 0.367751 1.764455 1.757702 8 1 0 -1.307605 -2.557880 -0.136585 9 6 0 -1.167434 0.887407 0.464443 10 6 0 -1.691999 -0.403064 -0.059164 11 8 0 0.786398 -0.761707 -1.430174 12 8 0 2.751542 0.556740 -0.348364 13 16 0 1.459124 0.360340 -0.889125 14 6 0 -1.714017 2.076116 0.159251 15 6 0 -2.782493 -0.482196 -0.839187 16 1 0 -2.568999 2.192236 -0.490585 17 1 0 -3.362166 0.374485 -1.150307 18 1 0 -1.349205 3.015938 0.545290 19 1 0 -3.168350 -1.415089 -1.224549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.828417 0.000000 3 C 1.348847 2.440597 0.000000 4 H 2.135762 3.397099 1.088407 0.000000 5 C 2.433405 1.350782 1.455633 2.184258 0.000000 6 H 3.393367 2.136996 2.184644 2.462441 1.091168 7 H 3.919561 1.091291 3.442769 4.306985 2.131865 8 H 1.091148 3.917182 2.132168 2.495847 3.437592 9 C 2.529837 1.474603 2.884406 3.971416 2.474410 10 C 1.475985 2.523820 2.474128 3.474777 2.873155 11 O 2.643061 3.315866 2.904943 3.484464 3.247833 12 O 4.376943 3.266435 3.832841 4.260431 3.223081 13 S 3.376886 2.738149 3.241612 3.904348 2.923664 14 C 3.784852 2.444025 4.226980 5.313274 3.679724 15 C 2.442414 3.777866 3.674791 4.571423 4.212789 16 H 4.224251 3.453565 4.926589 6.009535 4.603392 17 H 3.453590 4.220059 4.601343 5.559466 4.915387 18 H 4.667497 2.706918 4.886764 5.945608 4.051063 19 H 2.699546 4.658974 4.039110 4.757643 4.868531 6 7 8 9 10 6 H 0.000000 7 H 2.491173 0.000000 8 H 4.306637 5.007766 0.000000 9 C 3.475434 2.190553 3.500126 0.000000 10 C 3.962845 3.498816 2.190202 1.488170 0.000000 11 O 3.983038 4.088926 3.047040 3.182233 2.854951 12 O 3.323888 3.402433 5.120779 4.016014 4.555208 13 S 3.476640 3.188782 4.091101 3.001458 3.346819 14 C 4.576175 2.643092 4.661181 1.343475 2.488880 15 C 5.300830 4.659969 2.641478 2.486701 1.343084 16 H 5.562281 3.723210 4.927477 2.139870 2.773235 17 H 5.999119 4.929586 3.721239 2.772608 2.141175 18 H 4.769295 2.446239 5.615526 2.137808 3.488903 19 H 5.929078 5.613139 2.439674 3.486810 2.135867 11 12 13 14 15 11 O 0.000000 12 O 2.602001 0.000000 13 S 1.415727 1.414687 0.000000 14 C 4.102632 4.744196 3.756568 0.000000 15 C 3.628274 5.652065 4.324774 2.946775 0.000000 16 H 4.568074 5.568055 4.443023 1.080169 2.705493 17 H 4.310434 6.168772 4.828380 2.706822 1.080148 18 H 4.768004 4.864401 4.122676 1.079528 4.025921 19 H 4.013629 6.300867 4.967712 4.027219 1.080591 16 17 18 19 16 H 0.000000 17 H 2.090111 0.000000 18 H 1.799839 3.728852 0.000000 19 H 3.729707 1.801569 5.106429 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): 1.4368725 0.8514564 0.8127835 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 340.6402272751 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 0.000051 0.000052 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) = -0.760474689997E-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=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-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 -0.001687005 -0.000358981 0.001894313 2 6 -0.001063008 -0.000223479 0.001317366 3 6 -0.000719747 -0.000175371 0.000722773 4 1 -0.000050831 -0.000011430 0.000048583 5 6 -0.000353527 -0.000155275 0.000427928 6 1 -0.000000135 -0.000013047 -0.000008731 7 1 -0.000122506 -0.000024504 0.000143695 8 1 -0.000221913 -0.000012286 0.000281395 9 6 -0.000753923 -0.000193582 0.000906624 10 6 -0.000978101 -0.000210539 0.001014739 11 8 0.002228108 0.000628118 -0.003366803 12 8 0.000545444 0.000865256 0.000063211 13 16 0.002941721 -0.000079730 -0.002937672 14 6 0.000088192 -0.000158669 -0.000115235 15 6 -0.000014145 0.000120329 -0.000180450 16 1 0.000054205 -0.000009559 -0.000054640 17 1 0.000086248 0.000007517 -0.000091747 18 1 0.000027882 -0.000012715 -0.000038561 19 1 -0.000006959 0.000017948 -0.000026789 ------------------------------------------------------------------- Cartesian Forces: Max 0.003366803 RMS 0.000933436 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 = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005966288 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 4.85122 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989426 -1.634523 0.350727 2 6 0 -0.018629 0.812956 1.385815 3 6 0 0.020543 -1.623196 1.244262 4 1 0 0.519768 -2.536395 1.562984 5 6 0 0.510906 -0.363378 1.784924 6 1 0 1.334535 -0.409875 2.499072 7 1 0 0.357376 1.762587 1.770068 8 1 0 -1.328720 -2.562063 -0.113134 9 6 0 -1.172984 0.885649 0.471336 10 6 0 -1.699041 -0.404586 -0.051196 11 8 0 0.799426 -0.758162 -1.449678 12 8 0 2.754842 0.561710 -0.347911 13 16 0 1.467591 0.360182 -0.897658 14 6 0 -1.713583 2.075159 0.158565 15 6 0 -2.783019 -0.481497 -0.840562 16 1 0 -2.565205 2.191790 -0.495588 17 1 0 -3.356307 0.376697 -1.159270 18 1 0 -1.346761 3.015225 0.542095 19 1 0 -3.169259 -1.413847 -1.226822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.829135 0.000000 3 C 1.348544 2.440575 0.000000 4 H 2.135558 3.396971 1.088459 0.000000 5 C 2.433871 1.350354 1.455992 2.184340 0.000000 6 H 3.393515 2.136752 2.184781 2.462152 1.091116 7 H 3.920301 1.091252 3.442885 4.307030 2.131553 8 H 1.091154 3.918410 2.131784 2.495383 3.438177 9 C 2.529724 1.474480 2.883786 3.970830 2.474079 10 C 1.475750 2.524122 2.473901 3.474666 2.873482 11 O 2.685043 3.343299 2.934664 3.509481 3.271353 12 O 4.396712 3.280408 3.845155 4.271456 3.231103 13 S 3.402094 2.761903 3.258153 3.917052 2.938543 14 C 3.784583 2.443802 4.226554 5.312880 3.679655 15 C 2.442461 3.778123 3.675585 4.572532 4.213914 16 H 4.223742 3.453391 4.926183 6.009203 4.603485 17 H 3.453581 4.219937 4.602135 5.560641 4.916434 18 H 4.667383 2.706619 4.886461 5.945304 4.050988 19 H 2.699820 4.659505 4.040410 4.759417 4.870083 6 7 8 9 10 6 H 0.000000 7 H 2.491160 0.000000 8 H 4.306791 5.009188 0.000000 9 C 3.475305 2.190372 3.500367 0.000000 10 C 3.963139 3.498927 2.189904 1.488113 0.000000 11 O 4.000033 4.112949 3.093447 3.206682 2.884979 12 O 3.326644 3.416985 5.146703 4.025409 4.567148 13 S 3.485465 3.211866 4.119994 3.020413 3.365847 14 C 4.576505 2.642635 4.661091 1.343506 2.488644 15 C 5.302126 4.659763 2.640623 2.486439 1.343139 16 H 5.562789 3.722753 4.926894 2.139912 2.772885 17 H 6.000513 4.928809 3.720459 2.772148 2.141206 18 H 4.769740 2.445629 5.615673 2.137826 3.488725 19 H 5.930801 5.613220 2.438500 3.486622 2.135941 11 12 13 14 15 11 O 0.000000 12 O 2.603767 0.000000 13 S 1.414872 1.414160 0.000000 14 C 4.114531 4.744878 3.765186 0.000000 15 C 3.644377 5.656756 4.333517 2.945919 0.000000 16 H 4.575286 5.566135 4.447459 1.080175 2.704240 17 H 4.317680 6.167550 4.831015 2.705550 1.080153 18 H 4.776163 4.861584 4.128283 1.079526 4.025126 19 H 4.028653 6.306368 4.975531 4.026345 1.080580 16 17 18 19 16 H 0.000000 17 H 2.088272 0.000000 18 H 1.799843 3.727565 0.000000 19 H 3.728297 1.801554 5.105609 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): 1.4295163 0.8452298 0.8090781 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 340.1709216126 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 0.000047 0.000052 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) = -0.811056555477E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-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 -0.001519625 -0.000309748 0.001689387 2 6 -0.000920360 -0.000203389 0.001122017 3 6 -0.000733156 -0.000168892 0.000729098 4 1 -0.000057306 -0.000012375 0.000055346 5 6 -0.000378532 -0.000156807 0.000427703 6 1 -0.000007104 -0.000013148 -0.000001993 7 1 -0.000101269 -0.000021420 0.000118929 8 1 -0.000195411 -0.000007789 0.000248131 9 6 -0.000676946 -0.000170576 0.000799670 10 6 -0.000886560 -0.000184979 0.000905670 11 8 0.002122203 0.000572678 -0.003109078 12 8 0.000497633 0.000775359 0.000062771 13 16 0.002726020 -0.000034398 -0.002726787 14 6 0.000045288 -0.000144253 -0.000047370 15 6 -0.000043935 0.000084453 -0.000110961 16 1 0.000041932 -0.000008415 -0.000040161 17 1 0.000073498 0.000002798 -0.000075536 18 1 0.000022852 -0.000012436 -0.000029138 19 1 -0.000009223 0.000013336 -0.000017700 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109078 RMS 0.000858757 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 = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005853502 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 5.15443 # 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 -1.002116 -1.636947 0.364754 2 6 0 -0.026182 0.811218 1.394930 3 6 0 0.014170 -1.624711 1.250696 4 1 0 0.513636 -2.537922 1.569169 5 6 0 0.507548 -0.364589 1.788707 6 1 0 1.333907 -0.411338 2.499599 7 1 0 0.348036 1.760709 1.781162 8 1 0 -1.349072 -2.565894 -0.090541 9 6 0 -1.178427 0.883962 0.477973 10 6 0 -1.706018 -0.406041 -0.043429 11 8 0 0.812972 -0.754660 -1.469375 12 8 0 2.758157 0.566583 -0.347413 13 16 0 1.476180 0.360157 -0.906329 14 6 0 -1.713467 2.074196 0.158370 15 6 0 -2.783818 -0.480999 -0.841473 16 1 0 -2.562116 2.191341 -0.499548 17 1 0 -3.351003 0.378543 -1.167399 18 1 0 -1.344627 3.014434 0.539533 19 1 0 -3.170480 -1.412891 -1.228389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.829703 0.000000 3 C 1.348288 2.440530 0.000000 4 H 2.135387 3.396838 1.088507 0.000000 5 C 2.434260 1.349982 1.456292 2.184402 0.000000 6 H 3.393624 2.136535 2.184889 2.461891 1.091065 7 H 3.920865 1.091213 3.442954 4.307040 2.131289 8 H 1.091153 3.919381 2.131471 2.495016 3.438656 9 C 2.529601 1.474370 2.883197 3.970274 2.473744 10 C 1.475541 2.524370 2.473654 3.474516 2.873728 11 O 2.727087 3.370519 2.965444 3.535870 3.295533 12 O 4.416150 3.293653 3.858133 4.283587 3.239650 13 S 3.427248 2.785020 3.275658 3.931087 2.954103 14 C 3.784335 2.443588 4.226088 5.312436 3.679480 15 C 2.442470 3.778343 3.676137 4.573329 4.214794 16 H 4.223317 3.453222 4.925735 6.008808 4.603447 17 H 3.453544 4.219854 4.602674 5.561476 4.917237 18 H 4.667248 2.706319 4.886077 5.944910 4.050776 19 H 2.700020 4.659944 4.041377 4.760750 4.871314 6 7 8 9 10 6 H 0.000000 7 H 2.491160 0.000000 8 H 4.306891 5.010283 0.000000 9 C 3.475139 2.190223 3.500547 0.000000 10 C 3.963353 3.499011 2.189657 1.488059 0.000000 11 O 4.017710 4.136332 3.139456 3.231550 2.915505 12 O 3.330209 3.430080 5.171821 4.034685 4.579002 13 S 3.495109 3.233707 4.148414 3.039342 3.384972 14 C 4.576649 2.642257 4.661027 1.343529 2.488443 15 C 5.303138 4.659612 2.639921 2.486230 1.343185 16 H 5.563076 3.722374 4.926464 2.139950 2.772605 17 H 6.001597 4.928213 3.719820 2.771784 2.141228 18 H 4.769939 2.445114 5.615788 2.137832 3.488566 19 H 5.932159 5.613296 2.437548 3.486471 2.136007 11 12 13 14 15 11 O 0.000000 12 O 2.605423 0.000000 13 S 1.414102 1.413671 0.000000 14 C 4.127333 4.745960 3.774302 0.000000 15 C 3.661427 5.661715 4.342733 2.945226 0.000000 16 H 4.583744 5.564916 4.452700 1.080178 2.703233 17 H 4.325972 6.166813 4.834273 2.704519 1.080157 18 H 4.785083 4.859165 4.134326 1.079526 4.024488 19 H 4.044655 6.312145 4.983861 4.025638 1.080571 16 17 18 19 16 H 0.000000 17 H 2.086769 0.000000 18 H 1.799847 3.726537 0.000000 19 H 3.727172 1.801540 5.104948 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): 1.4222691 0.8389728 0.8052296 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 339.7003030098 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 0.000042 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) = -0.857284324030E-02 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.97D-08 Max=5.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-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 -0.001366317 -0.000266643 0.001500619 2 6 -0.000793740 -0.000183632 0.000950271 3 6 -0.000736721 -0.000162383 0.000729958 4 1 -0.000062122 -0.000012913 0.000060694 5 6 -0.000396520 -0.000157138 0.000427434 6 1 -0.000012905 -0.000013259 0.000004182 7 1 -0.000082521 -0.000018386 0.000097025 8 1 -0.000171786 -0.000004626 0.000217380 9 6 -0.000604645 -0.000150992 0.000701861 10 6 -0.000799316 -0.000162214 0.000804849 11 8 0.002016964 0.000520912 -0.002862542 12 8 0.000452911 0.000692357 0.000062427 13 16 0.002528259 0.000003201 -0.002535229 14 6 0.000003657 -0.000130428 0.000010941 15 6 -0.000073203 0.000056371 -0.000050666 16 1 0.000030623 -0.000007387 -0.000027674 17 1 0.000061522 -0.000000608 -0.000061136 18 1 0.000017643 -0.000011913 -0.000020693 19 1 -0.000011784 0.000009681 -0.000009702 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862542 RMS 0.000790279 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 = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005672597 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 5.45763 # 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 -1.014556 -1.639238 0.378377 2 6 0 -0.033283 0.809484 1.403365 3 6 0 0.007182 -1.626294 1.257685 4 1 0 0.506407 -2.539599 1.576412 5 6 0 0.503717 -0.365901 1.792823 6 1 0 1.332527 -0.412902 2.500764 7 1 0 0.339744 1.758844 1.790964 8 1 0 -1.368620 -2.569388 -0.068903 9 6 0 -1.183741 0.882345 0.484335 10 6 0 -1.712901 -0.407427 -0.035898 11 8 0 0.827011 -0.751217 -1.489193 12 8 0 2.761482 0.571345 -0.346863 13 16 0 1.484895 0.360262 -0.915151 14 6 0 -1.713711 2.073225 0.158676 15 6 0 -2.784922 -0.480676 -0.841908 16 1 0 -2.559789 2.190881 -0.502455 17 1 0 -3.346309 0.380065 -1.174651 18 1 0 -1.342886 3.013575 0.537633 19 1 0 -3.172078 -1.412185 -1.229230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.830148 0.000000 3 C 1.348072 2.440467 0.000000 4 H 2.135244 3.396700 1.088549 0.000000 5 C 2.434584 1.349658 1.456541 2.184447 0.000000 6 H 3.393703 2.136340 2.184972 2.461654 1.091015 7 H 3.921287 1.091177 3.442985 4.307020 2.131063 8 H 1.091146 3.920137 2.131219 2.494730 3.439045 9 C 2.529472 1.474272 2.882644 3.969753 2.473414 10 C 1.475354 2.524573 2.473394 3.474339 2.873907 11 O 2.769074 3.397468 2.997202 3.563570 3.320335 12 O 4.435213 3.306164 3.871738 4.296780 3.248721 13 S 3.452314 2.807522 3.294124 3.946456 2.970378 14 C 3.784108 2.443385 4.225605 5.311972 3.679234 15 C 2.442449 3.778528 3.676489 4.573870 4.215463 16 H 4.222964 3.453062 4.925268 6.008385 4.603315 17 H 3.453484 4.219799 4.603003 5.562033 4.917832 18 H 4.667101 2.706024 4.885647 5.944467 4.050469 19 H 2.700159 4.660301 4.042065 4.761717 4.872268 6 7 8 9 10 6 H 0.000000 7 H 2.491167 0.000000 8 H 4.306949 5.011108 0.000000 9 C 3.474947 2.190100 3.500673 0.000000 10 C 3.963498 3.499072 2.189451 1.488007 0.000000 11 O 4.036058 4.158998 3.184928 3.256756 2.946423 12 O 3.334611 3.441696 5.196076 4.043809 4.590729 13 S 3.505634 3.254298 4.176306 3.058226 3.404163 14 C 4.576655 2.641945 4.660981 1.343547 2.488272 15 C 5.303907 4.659506 2.639349 2.486066 1.343222 16 H 5.563195 3.722058 4.926156 2.139983 2.772382 17 H 6.002414 4.927767 3.719302 2.771501 2.141243 18 H 4.769954 2.444674 5.615873 2.137828 3.488424 19 H 5.933202 5.613367 2.436789 3.486353 2.136066 11 12 13 14 15 11 O 0.000000 12 O 2.606965 0.000000 13 S 1.413408 1.413217 0.000000 14 C 4.141040 4.747480 3.783969 0.000000 15 C 3.679433 5.666957 4.352456 2.944668 0.000000 16 H 4.593475 5.564444 4.458806 1.080178 2.702431 17 H 4.335359 6.166598 4.838209 2.703688 1.080161 18 H 4.794803 4.857227 4.140893 1.079526 4.023977 19 H 4.061671 6.318236 4.992756 4.025072 1.080564 16 17 18 19 16 H 0.000000 17 H 2.085550 0.000000 18 H 1.799850 3.725721 0.000000 19 H 3.726284 1.801526 5.104420 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): 1.4151450 0.8326940 0.8012334 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 339.2289162665 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000306 -0.000096 0.000292 Rot= 1.000000 0.000069 0.000038 0.000050 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) = -0.899552225695E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-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=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.78D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-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 -0.001226099 -0.000229054 0.001328007 2 6 -0.000682940 -0.000164958 0.000801738 3 6 -0.000730723 -0.000155448 0.000724111 4 1 -0.000065339 -0.000013018 0.000064477 5 6 -0.000407749 -0.000155897 0.000425862 6 1 -0.000017583 -0.000013309 0.000009641 7 1 -0.000066366 -0.000015638 0.000078057 8 1 -0.000150799 -0.000002521 0.000189255 9 6 -0.000538194 -0.000134250 0.000614090 10 6 -0.000717560 -0.000142020 0.000712877 11 8 0.001910713 0.000471984 -0.002625833 12 8 0.000410896 0.000616410 0.000061868 13 16 0.002347639 0.000033586 -0.002361741 14 6 -0.000034860 -0.000117277 0.000059557 15 6 -0.000100305 0.000035103 -0.000000011 16 1 0.000020544 -0.000006470 -0.000017135 17 1 0.000050485 -0.000002905 -0.000048561 18 1 0.000012551 -0.000011196 -0.000013323 19 1 -0.000014311 0.000006878 -0.000002936 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625833 RMS 0.000727462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005447458 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 5.76083 # 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 -1.026719 -1.641401 0.391557 2 6 0 -0.039947 0.807762 1.411147 3 6 0 -0.000379 -1.627940 1.265199 4 1 0 0.498150 -2.541412 1.584665 5 6 0 0.499429 -0.367306 1.797285 6 1 0 1.330404 -0.414570 2.502589 7 1 0 0.332472 1.757011 1.799502 8 1 0 -1.387335 -2.572564 -0.048294 9 6 0 -1.188917 0.880797 0.490413 10 6 0 -1.719668 -0.408745 -0.028624 11 8 0 0.841501 -0.747850 -1.509047 12 8 0 2.764808 0.575985 -0.346260 13 16 0 1.493743 0.360491 -0.924143 14 6 0 -1.714341 2.072251 0.159477 15 6 0 -2.786349 -0.480499 -0.841871 16 1 0 -2.558253 2.190405 -0.504328 17 1 0 -3.342262 0.381304 -1.181005 18 1 0 -1.341599 3.012659 0.536406 19 1 0 -3.174094 -1.411689 -1.229355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.830491 0.000000 3 C 1.347889 2.440391 0.000000 4 H 2.135124 3.396560 1.088587 0.000000 5 C 2.434854 1.349376 1.456750 2.184478 0.000000 6 H 3.393758 2.136166 2.185036 2.461440 1.090966 7 H 3.921595 1.091141 3.442987 4.306976 2.130869 8 H 1.091136 3.920718 2.131016 2.494511 3.439361 9 C 2.529341 1.474184 2.882131 3.969269 2.473093 10 C 1.475185 2.524737 2.473129 3.474146 2.874031 11 O 2.810866 3.424093 3.029811 3.592465 3.345692 12 O 4.453858 3.317959 3.885916 4.310960 3.258301 13 S 3.477264 2.829459 3.313529 3.963126 2.987393 14 C 3.783900 2.443196 4.225127 5.311513 3.678945 15 C 2.442404 3.778681 3.676682 4.574208 4.215957 16 H 4.222669 3.452913 4.924804 6.007959 4.603121 17 H 3.453408 4.219763 4.603168 5.562370 4.918253 18 H 4.666948 2.705742 4.885198 5.944008 4.050107 19 H 2.700249 4.660589 4.042528 4.762391 4.872993 6 7 8 9 10 6 H 0.000000 7 H 2.491178 0.000000 8 H 4.306977 5.011717 0.000000 9 C 3.474739 2.189998 3.500754 0.000000 10 C 3.963586 3.499118 2.189279 1.487957 0.000000 11 O 4.055037 4.180901 3.229719 3.282214 2.977621 12 O 3.339859 3.451866 5.219429 4.052762 4.602294 13 S 3.517086 3.273692 4.203633 3.077069 3.423403 14 C 4.576563 2.641686 4.660945 1.343559 2.488122 15 C 5.304471 4.659437 2.638889 2.485940 1.343253 16 H 5.563191 3.721794 4.925939 2.140014 2.772201 17 H 6.003006 4.927440 3.718885 2.771286 2.141254 18 H 4.769840 2.444295 5.615931 2.137817 3.488295 19 H 5.933983 5.613434 2.436194 3.486262 2.136119 11 12 13 14 15 11 O 0.000000 12 O 2.608395 0.000000 13 S 1.412782 1.412796 0.000000 14 C 4.155631 4.749459 3.794227 0.000000 15 C 3.698364 5.672489 4.362708 2.944220 0.000000 16 H 4.604468 5.564738 4.465814 1.080177 2.701794 17 H 4.345857 6.166928 4.842866 2.703020 1.080164 18 H 4.805333 4.855827 4.148055 1.079527 4.023568 19 H 4.079695 6.324655 5.002248 4.024621 1.080558 16 17 18 19 16 H 0.000000 17 H 2.084564 0.000000 18 H 1.799854 3.725075 0.000000 19 H 3.725588 1.801511 5.103999 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): 1.4081571 0.8264042 0.7970877 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 338.7574300035 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 0.000033 0.000049 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) = -0.938217708210E-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=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.79D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.58D-08 Max=5.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001098179 -0.000196429 0.001171442 2 6 -0.000587488 -0.000147850 0.000675553 3 6 -0.000715861 -0.000147817 0.000710869 4 1 -0.000067054 -0.000012700 0.000066623 5 6 -0.000412715 -0.000152826 0.000422074 6 1 -0.000021219 -0.000013242 0.000014287 7 1 -0.000052829 -0.000013336 0.000062029 8 1 -0.000132229 -0.000001223 0.000163839 9 6 -0.000478322 -0.000119773 0.000536692 10 6 -0.000642180 -0.000124156 0.000629997 11 8 0.001802770 0.000425104 -0.002398569 12 8 0.000371265 0.000547373 0.000060793 13 16 0.002183139 0.000057709 -0.002204727 14 6 -0.000068847 -0.000104901 0.000098782 15 6 -0.000123926 0.000019562 0.000041045 16 1 0.000011895 -0.000005653 -0.000008471 17 1 0.000040527 -0.000004303 -0.000037769 18 1 0.000007806 -0.000010347 -0.000007044 19 1 -0.000016554 0.000004809 0.000002552 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398569 RMS 0.000669782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.005205402 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.06404 # 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 -1.038584 -1.643440 0.404265 2 6 0 -0.046206 0.806058 1.418327 3 6 0 -0.008456 -1.629638 1.273191 4 1 0 0.488962 -2.543340 1.593846 5 6 0 0.494707 -0.368798 1.802092 6 1 0 1.327563 -0.416339 2.505080 7 1 0 0.326151 1.755220 1.806857 8 1 0 -1.405206 -2.575440 -0.028762 9 6 0 -1.193956 0.879316 0.496217 10 6 0 -1.726306 -0.409996 -0.021618 11 8 0 0.856390 -0.744582 -1.528840 12 8 0 2.768128 0.580496 -0.345603 13 16 0 1.502734 0.360838 -0.933327 14 6 0 -1.715372 2.071276 0.160758 15 6 0 -2.788109 -0.480440 -0.841380 16 1 0 -2.557502 2.189910 -0.505215 17 1 0 -3.338878 0.382305 -1.186465 18 1 0 -1.340808 3.011698 0.535846 19 1 0 -3.176545 -1.411361 -1.228801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.830755 0.000000 3 C 1.347734 2.440308 0.000000 4 H 2.135022 3.396421 1.088621 0.000000 5 C 2.435080 1.349129 1.456924 2.184498 0.000000 6 H 3.393796 2.136008 2.185084 2.461246 1.090918 7 H 3.921818 1.091108 3.442968 4.306913 2.130701 8 H 1.091123 3.921157 2.130853 2.494345 3.439617 9 C 2.529208 1.474104 2.881657 3.968826 2.472788 10 C 1.475033 2.524869 2.472866 3.473945 2.874111 11 O 2.852326 3.450356 3.063113 3.622389 3.371519 12 O 4.472052 3.329085 3.900590 4.326015 3.268363 13 S 3.502082 2.850914 3.333829 3.981028 3.005163 14 C 3.783709 2.443025 4.224669 5.311074 3.678639 15 C 2.442342 3.778806 3.676756 4.574393 4.216312 16 H 4.222421 3.452777 4.924359 6.007550 4.602894 17 H 3.453320 4.219738 4.603209 5.562543 4.918537 18 H 4.666793 2.705479 4.884756 5.943557 4.049722 19 H 2.700304 4.660820 4.042820 4.762841 4.873534 6 7 8 9 10 6 H 0.000000 7 H 2.491187 0.000000 8 H 4.306983 5.012157 0.000000 9 C 3.474523 2.189912 3.500796 0.000000 10 C 3.963630 3.499152 2.189134 1.487910 0.000000 11 O 4.074586 4.202028 3.273697 3.307842 3.008984 12 O 3.345937 3.460681 5.241854 4.061535 4.613673 13 S 3.529494 3.291999 4.230376 3.095893 3.442688 14 C 4.576410 2.641467 4.660912 1.343568 2.487990 15 C 5.304871 4.659394 2.638521 2.485845 1.343278 16 H 5.563106 3.721571 4.925785 2.140042 2.772051 17 H 6.003417 4.927202 3.718551 2.771124 2.141261 18 H 4.769646 2.443964 5.615964 2.137800 3.488175 19 H 5.934553 5.613496 2.435737 3.486193 2.136168 11 12 13 14 15 11 O 0.000000 12 O 2.609717 0.000000 13 S 1.412215 1.412406 0.000000 14 C 4.171062 4.751905 3.805105 0.000000 15 C 3.718164 5.678305 4.373504 2.943858 0.000000 16 H 4.616678 5.565791 4.473735 1.080175 2.701288 17 H 4.357450 6.167808 4.848273 2.702482 1.080167 18 H 4.816664 4.855003 4.155870 1.079529 4.023240 19 H 4.098680 6.331403 5.012349 4.024259 1.080551 16 17 18 19 16 H 0.000000 17 H 2.083767 0.000000 18 H 1.799858 3.724560 0.000000 19 H 3.725043 1.801495 5.103661 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): 1.4013162 0.8201154 0.7927924 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 338.2865513241 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000354 -0.000104 0.000346 Rot= 1.000000 0.000064 0.000028 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) = -0.973601678402E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-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 -0.000981894 -0.000168233 0.001030655 2 6 -0.000506698 -0.000132544 0.000570480 3 6 -0.000693199 -0.000139385 0.000690171 4 1 -0.000067391 -0.000012009 0.000067173 5 6 -0.000412070 -0.000147852 0.000415514 6 1 -0.000023902 -0.000013021 0.000018060 7 1 -0.000041816 -0.000011540 0.000048843 8 1 -0.000115846 -0.000000499 0.000141144 9 6 -0.000425396 -0.000107070 0.000469573 10 6 -0.000573677 -0.000108379 0.000556114 11 8 0.001693376 0.000379753 -0.002181164 12 8 0.000333811 0.000484890 0.000058964 13 16 0.002033499 0.000076591 -0.002062461 14 6 -0.000097357 -0.000093389 0.000129213 15 6 -0.000143187 0.000008706 0.000072978 16 1 0.000004764 -0.000004926 -0.000001538 17 1 0.000031743 -0.000005009 -0.000028678 18 1 0.000003581 -0.000009424 -0.000001837 19 1 -0.000018342 0.000003341 0.000006798 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181164 RMS 0.000616770 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004972973 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.36725 # 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 -1.050140 -1.645360 0.416486 2 6 0 -0.052112 0.804375 1.424974 3 6 0 -0.016983 -1.631376 1.281599 4 1 0 0.478962 -2.545358 1.603838 5 6 0 0.489578 -0.370364 1.807239 6 1 0 1.324042 -0.418200 2.508223 7 1 0 0.320676 1.753475 1.813155 8 1 0 -1.422236 -2.578041 -0.010325 9 6 0 -1.198870 0.877899 0.501769 10 6 0 -1.732811 -0.411181 -0.014879 11 8 0 0.871619 -0.741440 -1.548478 12 8 0 2.771433 0.584872 -0.344893 13 16 0 1.511878 0.361297 -0.942726 14 6 0 -1.716800 2.070306 0.162497 15 6 0 -2.790197 -0.480470 -0.840462 16 1 0 -2.557506 2.189402 -0.505187 17 1 0 -3.336156 0.383112 -1.191058 18 1 0 -1.340531 3.010706 0.535933 19 1 0 -3.179424 -1.411161 -1.227625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.830955 0.000000 3 C 1.347602 2.440220 0.000000 4 H 2.134937 3.396284 1.088652 0.000000 5 C 2.435270 1.348912 1.457070 2.184510 0.000000 6 H 3.393821 2.135864 2.185120 2.461071 1.090870 7 H 3.921977 1.091076 3.442932 4.306836 2.130553 8 H 1.091108 3.921487 2.130723 2.494222 3.439827 9 C 2.529077 1.474031 2.881224 3.968421 2.472502 10 C 1.474894 2.524976 2.472610 3.473744 2.874159 11 O 2.893321 3.476239 3.096924 3.653135 3.397718 12 O 4.489772 3.339613 3.915673 4.341810 3.278873 13 S 3.526764 2.872001 3.354964 4.000068 3.023695 14 C 3.783533 2.442871 4.224242 5.310668 3.678335 15 C 2.442270 3.778907 3.676744 4.574469 4.216559 16 H 4.222207 3.452654 4.923942 6.007169 4.602655 17 H 3.453226 4.219720 4.603163 5.562600 4.918715 18 H 4.666641 2.705238 4.884334 5.943132 4.049339 19 H 2.700333 4.661005 4.042986 4.763127 4.873934 6 7 8 9 10 6 H 0.000000 7 H 2.491192 0.000000 8 H 4.306975 5.012470 0.000000 9 C 3.474308 2.189837 3.500808 0.000000 10 C 3.963640 3.499179 2.189009 1.487866 0.000000 11 O 4.094630 4.222407 3.316743 3.333571 3.040404 12 O 3.352815 3.468287 5.263346 4.070136 4.624851 13 S 3.542873 3.309381 4.256536 3.114739 3.462027 14 C 4.576223 2.641281 4.660877 1.343575 2.487870 15 C 5.305142 4.659370 2.638228 2.485774 1.343299 16 H 5.562971 3.721380 4.925672 2.140068 2.771922 17 H 6.003685 4.927029 3.718286 2.771006 2.141265 18 H 4.769410 2.443672 5.615974 2.137779 3.488063 19 H 5.934959 5.613552 2.435393 3.486143 2.136212 11 12 13 14 15 11 O 0.000000 12 O 2.610941 0.000000 13 S 1.411700 1.412044 0.000000 14 C 4.187274 4.754808 3.816621 0.000000 15 C 3.738754 5.684388 4.384846 2.943564 0.000000 16 H 4.630031 5.567566 4.482554 1.080172 2.700883 17 H 4.370096 6.169226 4.854440 2.702045 1.080169 18 H 4.828765 4.854767 4.164377 1.079530 4.022972 19 H 4.118546 6.338459 5.023056 4.023968 1.080545 16 17 18 19 16 H 0.000000 17 H 2.083122 0.000000 18 H 1.799861 3.724147 0.000000 19 H 3.724614 1.801477 5.103388 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): 1.3946299 0.8138393 0.7883495 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 337.8169491095 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000377 -0.000106 0.000370 Rot= 1.000000 0.000061 0.000024 0.000046 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) = -0.100599154472E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-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 -0.000876586 -0.000143944 0.000905082 2 6 -0.000439595 -0.000119047 0.000484840 3 6 -0.000664045 -0.000130179 0.000662550 4 1 -0.000066505 -0.000011030 0.000066257 5 6 -0.000406582 -0.000141093 0.000406055 6 1 -0.000025740 -0.000012635 0.000020957 7 1 -0.000033163 -0.000010223 0.000038342 8 1 -0.000101430 -0.000000157 0.000121120 9 6 -0.000379443 -0.000095739 0.000412328 10 6 -0.000512273 -0.000094460 0.000490944 11 8 0.001583408 0.000335636 -0.001974601 12 8 0.000298389 0.000428509 0.000056221 13 16 0.001897407 0.000091201 -0.001933209 14 6 -0.000119938 -0.000082786 0.000151639 15 6 -0.000157611 0.000001570 0.000096559 16 1 -0.000000850 -0.000004284 0.000003800 17 1 0.000024173 -0.000005210 -0.000021154 18 1 -0.000000037 -0.000008481 0.000002387 19 1 -0.000019578 0.000002351 0.000009882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974601 RMS 0.000568032 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004774736 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.67046 # 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 -1.061380 -1.647166 0.428215 2 6 0 -0.057728 0.802716 1.431179 3 6 0 -0.025883 -1.633138 1.290349 4 1 0 0.468287 -2.547438 1.614501 5 6 0 0.484074 -0.371990 1.812710 6 1 0 1.319885 -0.420142 2.511992 7 1 0 0.315909 1.751774 1.818560 8 1 0 -1.438443 -2.580389 0.007024 9 6 0 -1.203680 0.876542 0.507104 10 6 0 -1.739187 -0.412301 -0.008394 11 8 0 0.887127 -0.738454 -1.567872 12 8 0 2.774713 0.589110 -0.344135 13 16 0 1.521188 0.361859 -0.952367 14 6 0 -1.718613 2.069346 0.164660 15 6 0 -2.792598 -0.480564 -0.839158 16 1 0 -2.558203 2.188885 -0.504339 17 1 0 -3.334077 0.383765 -1.194830 18 1 0 -1.340766 3.009694 0.536637 19 1 0 -3.182704 -1.411053 -1.225904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831109 0.000000 3 C 1.347489 2.440129 0.000000 4 H 2.134864 3.396149 1.088679 0.000000 5 C 2.435432 1.348721 1.457193 2.184516 0.000000 6 H 3.393838 2.135733 2.185146 2.460914 1.090823 7 H 3.922089 1.091046 3.442885 4.306749 2.130420 8 H 1.091093 3.921733 2.130618 2.494130 3.440000 9 C 2.528948 1.473965 2.880829 3.968053 2.472236 10 C 1.474769 2.525063 2.472365 3.473549 2.874184 11 O 2.933735 3.501752 3.131051 3.684474 3.424191 12 O 4.507002 3.349640 3.931064 4.358187 3.289791 13 S 3.551315 2.892857 3.376865 4.020127 3.042990 14 C 3.783369 2.442737 4.223849 5.310298 3.678046 15 C 2.442194 3.778988 3.676675 4.574470 4.216725 16 H 4.222018 3.452546 4.923558 6.006820 4.602418 17 H 3.453131 4.219705 4.603060 5.562577 4.918815 18 H 4.666493 2.705022 4.883941 5.942741 4.048973 19 H 2.700348 4.661152 4.043065 4.763298 4.874227 6 7 8 9 10 6 H 0.000000 7 H 2.491192 0.000000 8 H 4.306960 5.012689 0.000000 9 C 3.474096 2.189771 3.500795 0.000000 10 C 3.963626 3.499200 2.188902 1.487825 0.000000 11 O 4.115081 4.242104 3.358765 3.359347 3.071787 12 O 3.360443 3.474875 5.283912 4.078583 4.635822 13 S 3.557222 3.326048 4.282134 3.133665 3.481444 14 C 4.576023 2.641120 4.660835 1.343579 2.487759 15 C 5.305315 4.659358 2.637996 2.485723 1.343318 16 H 5.562810 3.721216 4.925580 2.140093 2.771808 17 H 6.003845 4.926902 3.718076 2.770920 2.141267 18 H 4.769157 2.443411 5.615964 2.137756 3.487957 19 H 5.935241 5.613602 2.435140 3.486108 2.136253 11 12 13 14 15 11 O 0.000000 12 O 2.612075 0.000000 13 S 1.411229 1.411706 0.000000 14 C 4.204199 4.758146 3.828782 0.000000 15 C 3.760041 5.690712 4.396731 2.943321 0.000000 16 H 4.644429 5.570004 4.492236 1.080168 2.700557 17 H 4.383731 6.171155 4.861364 2.701688 1.080170 18 H 4.841598 4.855116 4.173600 1.079531 4.022751 19 H 4.139186 6.345785 5.034346 4.023731 1.080539 16 17 18 19 16 H 0.000000 17 H 2.082598 0.000000 18 H 1.799865 3.723811 0.000000 19 H 3.724273 1.801458 5.103164 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): 1.3881015 0.8075866 0.7837626 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 337.3491959111 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000399 -0.000107 0.000392 Rot= 1.000000 0.000058 0.000020 0.000044 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) = -0.103564593667E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.06D-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 -0.000781587 -0.000123051 0.000793896 2 6 -0.000384982 -0.000107195 0.000416646 3 6 -0.000629810 -0.000120358 0.000629005 4 1 -0.000064561 -0.000009867 0.000064071 5 6 -0.000397131 -0.000132825 0.000393982 6 1 -0.000026856 -0.000012095 0.000023036 7 1 -0.000026620 -0.000009292 0.000030294 8 1 -0.000088768 -0.000000048 0.000103626 9 6 -0.000340184 -0.000085472 0.000364268 10 6 -0.000457839 -0.000082160 0.000433977 11 8 0.001474161 0.000292701 -0.001780116 12 8 0.000264875 0.000377757 0.000052498 13 16 0.001773557 0.000102306 -0.001815347 14 6 -0.000136624 -0.000073101 0.000167032 15 6 -0.000167147 -0.000002692 0.000112806 16 1 -0.000005037 -0.000003711 0.000007728 17 1 0.000017799 -0.000005059 -0.000015041 18 1 -0.000003008 -0.000007558 0.000005703 19 1 -0.000020238 0.000001720 0.000011935 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815347 RMS 0.000523251 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004631532 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 6.97368 # 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 -1.072302 -1.648863 0.439457 2 6 0 -0.063132 0.801082 1.437046 3 6 0 -0.035078 -1.634907 1.299361 4 1 0 0.457081 -2.549550 1.625678 5 6 0 0.478226 -0.373661 1.818489 6 1 0 1.315142 -0.422149 2.516352 7 1 0 0.311689 1.750112 1.823268 8 1 0 -1.453855 -2.582505 0.023310 9 6 0 -1.208416 0.875244 0.512268 10 6 0 -1.745444 -0.413357 -0.002144 11 8 0 0.902856 -0.735656 -1.586943 12 8 0 2.777959 0.593207 -0.343336 13 16 0 1.530675 0.362517 -0.962275 14 6 0 -1.720786 2.068403 0.167214 15 6 0 -2.795290 -0.480698 -0.837508 16 1 0 -2.559518 2.188371 -0.502777 17 1 0 -3.332606 0.384301 -1.197838 18 1 0 -1.341497 3.008673 0.537921 19 1 0 -3.186342 -1.411003 -1.223723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831226 0.000000 3 C 1.347392 2.440039 0.000000 4 H 2.134800 3.396019 1.088704 0.000000 5 C 2.435571 1.348551 1.457297 2.184517 0.000000 6 H 3.393849 2.135611 2.185164 2.460773 1.090776 7 H 3.922168 1.091016 3.442830 4.306655 2.130299 8 H 1.091076 3.921916 2.130534 2.494062 3.440144 9 C 2.528823 1.473903 2.880468 3.967717 2.471991 10 C 1.474655 2.525134 2.472135 3.473362 2.874193 11 O 2.973466 3.526926 3.165300 3.716163 3.450844 12 O 4.523732 3.359281 3.946659 4.374976 3.301075 13 S 3.575750 2.913640 3.399453 4.041069 3.063047 14 C 3.783215 2.442620 4.223491 5.309964 3.677776 15 C 2.442117 3.779053 3.676572 4.574424 4.216833 16 H 4.221845 3.452452 4.923205 6.006504 4.602192 17 H 3.453037 4.219690 4.602923 5.562505 4.918859 18 H 4.666348 2.704829 4.883581 5.942386 4.048633 19 H 2.700353 4.661271 4.043087 4.763393 4.874442 6 7 8 9 10 6 H 0.000000 7 H 2.491186 0.000000 8 H 4.306941 5.012840 0.000000 9 C 3.473892 2.189711 3.500764 0.000000 10 C 3.963595 3.499217 2.188807 1.487787 0.000000 11 O 4.135855 4.261228 3.399685 3.385137 3.103056 12 O 3.368768 3.480674 5.303567 4.086904 4.646585 13 S 3.572534 3.342244 4.307197 3.152742 3.500969 14 C 4.575823 2.640980 4.660784 1.343583 2.487654 15 C 5.305418 4.659352 2.637812 2.485688 1.343334 16 H 5.562638 3.721073 4.925496 2.140116 2.771703 17 H 6.003926 4.926804 3.717909 2.770861 2.141268 18 H 4.768906 2.443177 5.615935 2.137730 3.487855 19 H 5.935432 5.613646 2.434958 3.486083 2.136291 11 12 13 14 15 11 O 0.000000 12 O 2.613129 0.000000 13 S 1.410797 1.411390 0.000000 14 C 4.221767 4.761887 3.841587 0.000000 15 C 3.781923 5.697243 4.409143 2.943118 0.000000 16 H 4.659762 5.573027 4.502728 1.080163 2.700289 17 H 4.398277 6.173558 4.869031 2.701394 1.080171 18 H 4.855118 4.856028 4.183551 1.079533 4.022565 19 H 4.160476 6.353331 5.046184 4.023534 1.080532 16 17 18 19 16 H 0.000000 17 H 2.082172 0.000000 18 H 1.799868 3.723534 0.000000 19 H 3.723998 1.801438 5.102977 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): 1.3817305 0.8013667 0.7790368 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 336.8837376639 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000419 -0.000106 0.000411 Rot= 1.000000 0.000054 0.000017 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) = -0.106280004030E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-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 -0.000696133 -0.000105062 0.000695985 2 6 -0.000341518 -0.000096712 0.000363732 3 6 -0.000591918 -0.000110127 0.000590885 4 1 -0.000061751 -0.000008630 0.000060871 5 6 -0.000384593 -0.000123459 0.000379819 6 1 -0.000027371 -0.000011424 0.000024395 7 1 -0.000021900 -0.000008623 0.000024425 8 1 -0.000077671 -0.000000078 0.000088470 9 6 -0.000307093 -0.000076051 0.000324511 10 6 -0.000409992 -0.000071249 0.000384558 11 8 0.001367080 0.000251107 -0.001598918 12 8 0.000233127 0.000332155 0.000047789 13 16 0.001660745 0.000110443 -0.001707422 14 6 -0.000147825 -0.000064290 0.000176429 15 6 -0.000172080 -0.000004794 0.000122858 16 1 -0.000007952 -0.000003196 0.000010421 17 1 0.000012552 -0.000004679 -0.000010156 18 1 -0.000005355 -0.000006678 0.000008238 19 1 -0.000020354 0.000001348 0.000013111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707422 RMS 0.000482173 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004565209 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.27690 # 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 -1.082909 -1.650453 0.450222 2 6 0 -0.068408 0.799477 1.442688 3 6 0 -0.044486 -1.636664 1.308550 4 1 0 0.445496 -2.551664 1.637206 5 6 0 0.472065 -0.375360 1.824557 6 1 0 1.309863 -0.424204 2.521264 7 1 0 0.307839 1.748485 1.827493 8 1 0 -1.468499 -2.584409 0.038570 9 6 0 -1.213112 0.874003 0.517311 10 6 0 -1.751593 -0.414348 0.003897 11 8 0 0.918753 -0.733079 -1.605626 12 8 0 2.781159 0.597160 -0.342504 13 16 0 1.540350 0.363262 -0.972477 14 6 0 -1.723289 2.067485 0.170121 15 6 0 -2.798242 -0.480850 -0.835561 16 1 0 -2.561357 2.187868 -0.500619 17 1 0 -3.331701 0.384753 -1.200147 18 1 0 -1.342697 3.007657 0.539742 19 1 0 -3.190279 -1.410981 -1.221173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831318 0.000000 3 C 1.347308 2.439949 0.000000 4 H 2.134744 3.395892 1.088725 0.000000 5 C 2.435694 1.348398 1.457387 2.184515 0.000000 6 H 3.393856 2.135498 2.185177 2.460646 1.090730 7 H 3.922223 1.090986 3.442770 4.306557 2.130186 8 H 1.091060 3.922052 2.130466 2.494010 3.440267 9 C 2.528702 1.473846 2.880138 3.967409 2.471764 10 C 1.474551 2.525194 2.471920 3.473185 2.874192 11 O 3.012430 3.551821 3.199487 3.747958 3.477593 12 O 4.539955 3.368661 3.962350 4.392000 3.312682 13 S 3.600084 2.934520 3.422644 4.062751 3.083860 14 C 3.783068 2.442519 4.223164 5.309661 3.677530 15 C 2.442043 3.779106 3.676450 4.574350 4.216902 16 H 4.221684 3.452370 4.922883 6.006215 4.601981 17 H 3.452948 4.219674 4.602768 5.562404 4.918866 18 H 4.666207 2.704659 4.883250 5.942063 4.048322 19 H 2.700355 4.661369 4.043074 4.763439 4.874603 6 7 8 9 10 6 H 0.000000 7 H 2.491173 0.000000 8 H 4.306920 5.012942 0.000000 9 C 3.473697 2.189654 3.500719 0.000000 10 C 3.963552 3.499230 2.188723 1.487752 0.000000 11 O 4.156873 4.279915 3.439444 3.410926 3.134150 12 O 3.377730 3.485935 5.322329 4.095134 4.657143 13 S 3.588795 3.358237 4.331761 3.172046 3.520635 14 C 4.575631 2.640857 4.660723 1.343585 2.487554 15 C 5.305469 4.659348 2.637666 2.485664 1.343348 16 H 5.562467 3.720947 4.925413 2.140137 2.771603 17 H 6.003951 4.926725 3.717777 2.770821 2.141267 18 H 4.768666 2.442967 5.615888 2.137703 3.487756 19 H 5.935558 5.613681 2.434834 3.486068 2.136327 11 12 13 14 15 11 O 0.000000 12 O 2.614110 0.000000 13 S 1.410399 1.411092 0.000000 14 C 4.239907 4.765993 3.855028 0.000000 15 C 3.804296 5.703939 4.422064 2.942945 0.000000 16 H 4.675910 5.576542 4.513960 1.080158 2.700066 17 H 4.413651 6.176384 4.877415 2.701149 1.080171 18 H 4.869277 4.857473 4.194233 1.079534 4.022405 19 H 4.182284 6.361035 5.058522 4.023367 1.080525 16 17 18 19 16 H 0.000000 17 H 2.081824 0.000000 18 H 1.799871 3.723302 0.000000 19 H 3.723769 1.801417 5.102817 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): 1.3755122 0.7951870 0.7741788 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 336.4208957625 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000437 -0.000105 0.000427 Rot= 1.000000 0.000050 0.000014 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) = -0.108767064593E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-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 -0.000619440 -0.000089532 0.000610040 2 6 -0.000307716 -0.000087294 0.000323804 3 6 -0.000551727 -0.000099748 0.000549697 4 1 -0.000058266 -0.000007419 0.000056935 5 6 -0.000369874 -0.000113418 0.000364299 6 1 -0.000027417 -0.000010651 0.000025173 7 1 -0.000018703 -0.000008082 0.000020438 8 1 -0.000067916 -0.000000169 0.000075410 9 6 -0.000279483 -0.000067336 0.000292049 10 6 -0.000368145 -0.000061505 0.000341930 11 8 0.001263560 0.000211111 -0.001432001 12 8 0.000203070 0.000291271 0.000042195 13 16 0.001557824 0.000115955 -0.001608219 14 6 -0.000154222 -0.000056269 0.000180912 15 6 -0.000172947 -0.000005320 0.000127899 16 1 -0.000009792 -0.000002730 0.000012074 17 1 0.000008308 -0.000004163 -0.000006304 18 1 -0.000007131 -0.000005853 0.000010105 19 1 -0.000019984 0.000001152 0.000013563 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608219 RMS 0.000444593 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004597257 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 7.58013 # 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 -1.093197 -1.651937 0.460520 2 6 0 -0.073646 0.797904 1.448225 3 6 0 -0.054028 -1.638390 1.317834 4 1 0 0.433681 -2.553752 1.648920 5 6 0 0.465618 -0.377068 1.830900 6 1 0 1.304093 -0.426286 2.526693 7 1 0 0.304178 1.746886 1.831460 8 1 0 -1.482399 -2.586117 0.052838 9 6 0 -1.217803 0.872820 0.522290 10 6 0 -1.757648 -0.415275 0.009755 11 8 0 0.934767 -0.730757 -1.623871 12 8 0 2.784300 0.600967 -0.341648 13 16 0 1.550223 0.364083 -0.982996 14 6 0 -1.726088 2.066598 0.173341 15 6 0 -2.801419 -0.481001 -0.833359 16 1 0 -2.563621 2.187389 -0.497984 17 1 0 -3.331316 0.385149 -1.201820 18 1 0 -1.344335 3.006655 0.542061 19 1 0 -3.194451 -1.410962 -1.218347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831390 0.000000 3 C 1.347236 2.439860 0.000000 4 H 2.134694 3.395770 1.088744 0.000000 5 C 2.435803 1.348260 1.457464 2.184510 0.000000 6 H 3.393861 2.135392 2.185184 2.460531 1.090684 7 H 3.922262 1.090957 3.442706 4.306458 2.130081 8 H 1.091043 3.922154 2.130410 2.493970 3.440373 9 C 2.528585 1.473792 2.879833 3.967126 2.471555 10 C 1.474456 2.525245 2.471721 3.473020 2.874185 11 O 3.050557 3.576517 3.233441 3.779624 3.504374 12 O 4.555660 3.377911 3.978028 4.409084 3.324576 13 S 3.624327 2.955669 3.446351 4.085022 3.105427 14 C 3.782926 2.442433 4.222865 5.309385 3.677306 15 C 2.441974 3.779150 3.676322 4.574263 4.216943 16 H 4.221529 3.452299 4.922585 6.005950 4.601785 17 H 3.452864 4.219658 4.602606 5.562289 4.918848 18 H 4.666069 2.704508 4.882946 5.941767 4.048039 19 H 2.700358 4.661450 4.043043 4.763458 4.874725 6 7 8 9 10 6 H 0.000000 7 H 2.491156 0.000000 8 H 4.306898 5.013010 0.000000 9 C 3.473510 2.189599 3.500663 0.000000 10 C 3.963503 3.499239 2.188647 1.487720 0.000000 11 O 4.178072 4.298333 3.477989 3.436717 3.165022 12 O 3.387277 3.490922 5.340210 4.103306 4.667496 13 S 3.605992 3.374305 4.355850 3.191656 3.540475 14 C 4.575449 2.640748 4.660651 1.343587 2.487459 15 C 5.305486 4.659343 2.637551 2.485650 1.343361 16 H 5.562300 3.720836 4.925324 2.140158 2.771507 17 H 6.003937 4.926655 3.717672 2.770796 2.141266 18 H 4.768440 2.442777 5.615826 2.137675 3.487661 19 H 5.935639 5.613709 2.434753 3.486060 2.136359 11 12 13 14 15 11 O 0.000000 12 O 2.615025 0.000000 13 S 1.410029 1.410811 0.000000 14 C 4.258558 4.770418 3.869094 0.000000 15 C 3.827058 5.710753 4.435465 2.942796 0.000000 16 H 4.692752 5.580451 4.525858 1.080152 2.699876 17 H 4.429767 6.179581 4.886486 2.700944 1.080171 18 H 4.884037 4.859414 4.205645 1.079535 4.022265 19 H 4.204470 6.368824 5.071302 4.023222 1.080517 16 17 18 19 16 H 0.000000 17 H 2.081541 0.000000 18 H 1.799874 3.723104 0.000000 19 H 3.723574 1.801394 5.102677 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): 1.3694382 0.7890533 0.7691975 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 335.9608857851 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000452 -0.000102 0.000441 Rot= 1.000000 0.000045 0.000012 0.000039 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) = -0.111046029386E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.94D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-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 -0.000550613 -0.000076048 0.000534661 2 6 -0.000282075 -0.000078647 0.000294621 3 6 -0.000510484 -0.000089452 0.000506957 4 1 -0.000054298 -0.000006309 0.000052526 5 6 -0.000353842 -0.000103110 0.000348235 6 1 -0.000027119 -0.000009812 0.000025516 7 1 -0.000016723 -0.000007559 0.000018013 8 1 -0.000059329 -0.000000292 0.000064171 9 6 -0.000256576 -0.000059223 0.000265826 10 6 -0.000331568 -0.000052738 0.000305249 11 8 0.001164850 0.000173060 -0.001279975 12 8 0.000174569 0.000254699 0.000035836 13 16 0.001463793 0.000119004 -0.001516733 14 6 -0.000156642 -0.000048944 0.000181533 15 6 -0.000170464 -0.000004740 0.000129101 16 1 -0.000010761 -0.000002302 0.000012878 17 1 0.000004928 -0.000003568 -0.000003300 18 1 -0.000008423 -0.000005088 0.000011433 19 1 -0.000019222 0.000001068 0.000013454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516733 RMS 0.000410335 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004747402 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 7.88336 # 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 -1.103161 -1.653315 0.470358 2 6 0 -0.078932 0.796369 1.453775 3 6 0 -0.063626 -1.640068 1.327134 4 1 0 0.421781 -2.555786 1.660663 5 6 0 0.458906 -0.378768 1.837507 6 1 0 1.297867 -0.428375 2.532616 7 1 0 0.300523 1.745317 1.835394 8 1 0 -1.495566 -2.587642 0.066144 9 6 0 -1.222527 0.871697 0.527258 10 6 0 -1.763621 -0.416132 0.015458 11 8 0 0.950856 -0.728725 -1.641641 12 8 0 2.787366 0.604627 -0.340780 13 16 0 1.560299 0.364966 -0.993852 14 6 0 -1.729148 2.065754 0.176839 15 6 0 -2.804787 -0.481135 -0.830946 16 1 0 -2.566210 2.186947 -0.494991 17 1 0 -3.331404 0.385514 -1.202915 18 1 0 -1.346378 3.005680 0.544838 19 1 0 -3.198787 -1.410926 -1.215331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831449 0.000000 3 C 1.347172 2.439774 0.000000 4 H 2.134649 3.395653 1.088761 0.000000 5 C 2.435902 1.348135 1.457531 2.184504 0.000000 6 H 3.393865 2.135292 2.185188 2.460428 1.090639 7 H 3.922289 1.090927 3.442639 4.306358 2.129982 8 H 1.091026 3.922231 2.130363 2.493938 3.440467 9 C 2.528473 1.473742 2.879552 3.966862 2.471362 10 C 1.474369 2.525290 2.471537 3.472866 2.874175 11 O 3.087782 3.601107 3.267009 3.810943 3.531141 12 O 4.570826 3.387161 3.993589 4.426057 3.336724 13 S 3.648478 2.977258 3.470486 4.107733 3.127747 14 C 3.782788 2.442359 4.222589 5.309130 3.677103 15 C 2.441911 3.779186 3.676194 4.574170 4.216967 16 H 4.221377 3.452238 4.922308 6.005701 4.601604 17 H 3.452787 4.219642 4.602446 5.562169 4.918815 18 H 4.665934 2.704374 4.882665 5.941494 4.047781 19 H 2.700361 4.661520 4.043003 4.763461 4.874822 6 7 8 9 10 6 H 0.000000 7 H 2.491134 0.000000 8 H 4.306876 5.013054 0.000000 9 C 3.473332 2.189546 3.500600 0.000000 10 C 3.963450 3.499245 2.188578 1.487692 0.000000 11 O 4.199410 4.316664 3.515264 3.462523 3.195634 12 O 3.397367 3.495897 5.357208 4.111454 4.677642 13 S 3.624119 3.390728 4.379474 3.211646 3.560514 14 C 4.575280 2.640653 4.660569 1.343588 2.487366 15 C 5.305478 4.659335 2.637461 2.485643 1.343374 16 H 5.562140 3.720737 4.925226 2.140177 2.771413 17 H 6.003895 4.926589 3.717589 2.770783 2.141265 18 H 4.768231 2.442608 5.615750 2.137646 3.487568 19 H 5.935689 5.613730 2.434707 3.486056 2.136389 11 12 13 14 15 11 O 0.000000 12 O 2.615881 0.000000 13 S 1.409685 1.410544 0.000000 14 C 4.277663 4.775115 3.883768 0.000000 15 C 3.850115 5.717632 4.449314 2.942664 0.000000 16 H 4.710170 5.584648 4.538342 1.080146 2.699712 17 H 4.446545 6.183093 4.896211 2.700769 1.080170 18 H 4.899363 4.861812 4.217784 1.079536 4.022141 19 H 4.226899 6.376623 5.084461 4.023093 1.080509 16 17 18 19 16 H 0.000000 17 H 2.081308 0.000000 18 H 1.799877 3.722934 0.000000 19 H 3.723404 1.801371 5.102550 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): 1.3634970 0.7829698 0.7641039 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 335.5038591906 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 0.000011 0.000037 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) = -0.113136019444E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.69D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000488749 -0.000064278 0.000468454 2 6 -0.000263129 -0.000070546 0.000274079 3 6 -0.000469272 -0.000079444 0.000464033 4 1 -0.000050029 -0.000005350 0.000047883 5 6 -0.000337279 -0.000092856 0.000332391 6 1 -0.000026598 -0.000008938 0.000025572 7 1 -0.000015682 -0.000006976 0.000016836 8 1 -0.000051735 -0.000000432 0.000054480 9 6 -0.000237569 -0.000051640 0.000244780 10 6 -0.000299518 -0.000044779 0.000273683 11 8 0.001071955 0.000137307 -0.001143032 12 8 0.000147493 0.000222068 0.000028870 13 16 0.001377757 0.000119667 -0.001432158 14 6 -0.000155961 -0.000042217 0.000179281 15 6 -0.000165394 -0.000003415 0.000127517 16 1 -0.000011057 -0.000001905 0.000013024 17 1 0.000002255 -0.000002932 -0.000000969 18 1 -0.000009323 -0.000004381 0.000012337 19 1 -0.000018164 0.000001046 0.000012936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432158 RMS 0.000379232 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 = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005035210 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 8.18659 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.112785 -1.654584 0.479738 2 6 0 -0.084351 0.794879 1.459454 3 6 0 -0.073205 -1.641680 1.336377 4 1 0 0.409934 -2.557743 1.672287 5 6 0 0.451946 -0.380440 1.844376 6 1 0 1.291211 -0.430452 2.539018 7 1 0 0.296701 1.743777 1.839512 8 1 0 -1.507996 -2.588990 0.078500 9 6 0 -1.227313 0.870640 0.532266 10 6 0 -1.769516 -0.416917 0.021029 11 8 0 0.966982 -0.727014 -1.658916 12 8 0 2.790339 0.608137 -0.339911 13 16 0 1.570579 0.365895 -1.005061 14 6 0 -1.732435 2.064960 0.180579 15 6 0 -2.808308 -0.481236 -0.828358 16 1 0 -2.569025 2.186554 -0.491753 17 1 0 -3.331925 0.385869 -1.203479 18 1 0 -1.348795 3.004743 0.548041 19 1 0 -3.203215 -1.410853 -1.212208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831499 0.000000 3 C 1.347117 2.439691 0.000000 4 H 2.134607 3.395540 1.088776 0.000000 5 C 2.435993 1.348019 1.457591 2.184497 0.000000 6 H 3.393867 2.135197 2.185189 2.460334 1.090594 7 H 3.922307 1.090896 3.442571 4.306259 2.129889 8 H 1.091009 3.922292 2.130323 2.493911 3.440550 9 C 2.528365 1.473695 2.879290 3.966616 2.471183 10 C 1.474290 2.525331 2.471367 3.472722 2.874164 11 O 3.124045 3.625698 3.300058 3.841717 3.557869 12 O 4.585423 3.396532 4.008928 4.442754 3.349101 13 S 3.672520 2.999442 3.494956 4.130733 3.150817 14 C 3.782654 2.442295 4.222333 5.308891 3.676918 15 C 2.441855 3.779219 3.676070 4.574078 4.216980 16 H 4.221228 3.452184 4.922047 6.005467 4.601437 17 H 3.452716 4.219626 4.602291 5.562050 4.918773 18 H 4.665800 2.704254 4.882402 5.941238 4.047545 19 H 2.700367 4.661582 4.042960 4.763457 4.874901 6 7 8 9 10 6 H 0.000000 7 H 2.491110 0.000000 8 H 4.306855 5.013080 0.000000 9 C 3.473162 2.189493 3.500533 0.000000 10 C 3.963396 3.499248 2.188516 1.487666 0.000000 11 O 4.220868 4.335099 3.551209 3.488367 3.225956 12 O 3.407973 3.501113 5.373302 4.119603 4.687567 13 S 3.643174 3.407774 4.402622 3.232080 3.580767 14 C 4.575123 2.640570 4.660478 1.343590 2.487277 15 C 5.305455 4.659324 2.637391 2.485641 1.343385 16 H 5.561989 3.720650 4.925119 2.140196 2.771321 17 H 6.003837 4.926524 3.717523 2.770778 2.141263 18 H 4.768038 2.442456 5.615663 2.137616 3.487478 19 H 5.935719 5.613742 2.434688 3.486056 2.136416 11 12 13 14 15 11 O 0.000000 12 O 2.616683 0.000000 13 S 1.409364 1.410291 0.000000 14 C 4.297175 4.780034 3.899034 0.000000 15 C 3.873376 5.724522 4.463575 2.942546 0.000000 16 H 4.728053 5.589028 4.551330 1.080139 2.699567 17 H 4.463914 6.186863 4.906558 2.700618 1.080168 18 H 4.915230 4.864628 4.230648 1.079536 4.022027 19 H 4.249439 6.384349 5.097927 4.022975 1.080500 16 17 18 19 16 H 0.000000 17 H 2.081114 0.000000 18 H 1.799880 3.722785 0.000000 19 H 3.723250 1.801347 5.102434 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): 1.3576751 0.7769402 0.7589121 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 335.0499468312 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000474 -0.000093 0.000462 Rot= 1.000000 0.000034 0.000011 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) = -0.115055181222E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-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 -0.000432985 -0.000053938 0.000410117 2 6 -0.000249505 -0.000062835 0.000260264 3 6 -0.000428988 -0.000069873 0.000422089 4 1 -0.000045623 -0.000004560 0.000043208 5 6 -0.000320862 -0.000082901 0.000317408 6 1 -0.000025957 -0.000008059 0.000025465 7 1 -0.000015334 -0.000006300 0.000016615 8 1 -0.000044977 -0.000000581 0.000046080 9 6 -0.000221702 -0.000044539 0.000227927 10 6 -0.000271253 -0.000037486 0.000246435 11 8 0.000985598 0.000104152 -0.001020946 12 8 0.000121701 0.000193030 0.000021463 13 16 0.001298936 0.000118007 -0.001353830 14 6 -0.000153008 -0.000036012 0.000175031 15 6 -0.000158498 -0.000001620 0.000124077 16 1 -0.000010850 -0.000001533 0.000012682 17 1 0.000000142 -0.000002277 0.000000843 18 1 -0.000009928 -0.000003730 0.000012927 19 1 -0.000016909 0.000001057 0.000012145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353830 RMS 0.000351114 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 = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005476695 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 8.48982 # 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 -1.122045 -1.655738 0.488650 2 6 0 -0.089979 0.793445 1.465369 3 6 0 -0.082696 -1.643208 1.345498 4 1 0 0.398268 -2.559602 1.683662 5 6 0 0.444749 -0.382066 1.851513 6 1 0 1.284138 -0.432492 2.545904 7 1 0 0.292551 1.742275 1.844017 8 1 0 -1.519664 -2.590168 0.089901 9 6 0 -1.232189 0.869655 0.537362 10 6 0 -1.775334 -0.417622 0.026484 11 8 0 0.983109 -0.725653 -1.675687 12 8 0 2.793194 0.611495 -0.339052 13 16 0 1.581059 0.366850 -1.016631 14 6 0 -1.735916 2.064229 0.184533 15 6 0 -2.811947 -0.481292 -0.825626 16 1 0 -2.571976 2.186222 -0.488375 17 1 0 -3.332845 0.386232 -1.203546 18 1 0 -1.351561 3.003857 0.551643 19 1 0 -3.207669 -1.410728 -1.209046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831543 0.000000 3 C 1.347068 2.439610 0.000000 4 H 2.134567 3.395432 1.088788 0.000000 5 C 2.436078 1.347912 1.457645 2.184490 0.000000 6 H 3.393869 2.135106 2.185187 2.460248 1.090549 7 H 3.922320 1.090863 3.442503 4.306162 2.129799 8 H 1.090991 3.922340 2.130290 2.493887 3.440626 9 C 2.528263 1.473651 2.879044 3.966383 2.471015 10 C 1.474217 2.525370 2.471210 3.472588 2.874154 11 O 3.159286 3.650399 3.332477 3.871775 3.584553 12 O 4.599406 3.406131 4.023945 4.459024 3.361686 13 S 3.696417 3.022363 3.519668 4.153877 3.174638 14 C 3.782523 2.442241 4.222092 5.308667 3.676748 15 C 2.441805 3.779248 3.675953 4.573989 4.216987 16 H 4.221082 3.452137 4.921802 6.005242 4.601283 17 H 3.452652 4.219610 4.602143 5.561935 4.918728 18 H 4.665669 2.704145 4.882154 5.940996 4.047328 19 H 2.700376 4.661638 4.042919 4.763450 4.874969 6 7 8 9 10 6 H 0.000000 7 H 2.491085 0.000000 8 H 4.306835 5.013094 0.000000 9 C 3.473001 2.189440 3.500463 0.000000 10 C 3.963341 3.499247 2.188458 1.487644 0.000000 11 O 4.242452 4.353832 3.585749 3.514276 3.255961 12 O 3.419083 3.506803 5.388451 4.127767 4.697249 13 S 3.663164 3.425690 4.425252 3.253009 3.601230 14 C 4.574978 2.640497 4.660379 1.343591 2.487190 15 C 5.305423 4.659308 2.637336 2.485644 1.343395 16 H 5.561846 3.720572 4.925004 2.140213 2.771230 17 H 6.003768 4.926459 3.717471 2.770779 2.141260 18 H 4.767859 2.442319 5.615566 2.137585 3.487390 19 H 5.935734 5.613748 2.434688 3.486059 2.136441 11 12 13 14 15 11 O 0.000000 12 O 2.617435 0.000000 13 S 1.409063 1.410049 0.000000 14 C 4.317054 4.785125 3.914871 0.000000 15 C 3.896763 5.731365 4.478205 2.942438 0.000000 16 H 4.746299 5.593488 4.564741 1.080131 2.699436 17 H 4.481815 6.190836 4.917496 2.700485 1.080165 18 H 4.931625 4.867826 4.244237 1.079537 4.021922 19 H 4.271967 6.391920 5.111626 4.022865 1.080490 16 17 18 19 16 H 0.000000 17 H 2.080951 0.000000 18 H 1.799882 3.722652 0.000000 19 H 3.723106 1.801323 5.102325 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): 1.3519578 0.7709676 0.7536381 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 334.5993079763 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000481 -0.000086 0.000469 Rot= 1.000000 0.000029 0.000011 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) = -0.116820723720E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.75D-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 -0.000382532 -0.000044789 0.000358485 2 6 -0.000239973 -0.000055442 0.000251516 3 6 -0.000390322 -0.000060831 0.000382015 4 1 -0.000041222 -0.000003936 0.000038657 5 6 -0.000305103 -0.000073411 0.000303717 6 1 -0.000025283 -0.000007195 0.000025297 7 1 -0.000015487 -0.000005531 0.000017084 8 1 -0.000038919 -0.000000729 0.000038759 9 6 -0.000208313 -0.000037886 0.000214393 10 6 -0.000246128 -0.000030774 0.000222789 11 8 0.000906206 0.000073797 -0.000913158 12 8 0.000097141 0.000167279 0.000013811 13 16 0.001226565 0.000114118 -0.001281168 14 6 -0.000148496 -0.000030267 0.000169508 15 6 -0.000150450 0.000000449 0.000119530 16 1 -0.000010289 -0.000001187 0.000012018 17 1 -0.000001546 -0.000001623 0.000002269 18 1 -0.000010313 -0.000003131 0.000013285 19 1 -0.000015535 0.000001088 0.000011193 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281168 RMS 0.000325794 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 = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006072306 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 8.79304 # 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 -1.130908 -1.656772 0.497078 2 6 0 -0.095884 0.792079 1.471615 3 6 0 -0.092033 -1.644636 1.354437 4 1 0 0.386898 -2.561341 1.694673 5 6 0 0.437321 -0.383627 1.858927 6 1 0 1.276652 -0.434477 2.553289 7 1 0 0.287932 1.740820 1.849089 8 1 0 -1.530531 -2.591177 0.100327 9 6 0 -1.237174 0.868751 0.542582 10 6 0 -1.781068 -0.418240 0.031836 11 8 0 0.999208 -0.724667 -1.691959 12 8 0 2.795907 0.614700 -0.338213 13 16 0 1.591727 0.367805 -1.028563 14 6 0 -1.739563 2.063570 0.188674 15 6 0 -2.815671 -0.481290 -0.822775 16 1 0 -2.574979 2.185962 -0.484948 17 1 0 -3.334139 0.386618 -1.203138 18 1 0 -1.354655 3.003034 0.555624 19 1 0 -3.212085 -1.410538 -1.205907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831584 0.000000 3 C 1.347024 2.439533 0.000000 4 H 2.134530 3.395329 1.088800 0.000000 5 C 2.436159 1.347813 1.457693 2.184482 0.000000 6 H 3.393870 2.135020 2.185183 2.460170 1.090505 7 H 3.922329 1.090830 3.442435 4.306069 2.129715 8 H 1.090974 3.922380 2.130261 2.493866 3.440697 9 C 2.528167 1.473610 2.878814 3.966164 2.470859 10 C 1.474151 2.525407 2.471065 3.472462 2.874145 11 O 3.193446 3.675316 3.364176 3.900971 3.611207 12 O 4.612719 3.416050 4.038547 4.474728 3.374464 13 S 3.720112 3.046133 3.544525 4.177024 3.199203 14 C 3.782395 2.442194 4.221866 5.308453 3.676593 15 C 2.441761 3.779277 3.675845 4.573906 4.216992 16 H 4.220938 3.452095 4.921569 6.005028 4.601139 17 H 3.452594 4.219597 4.602003 5.561825 4.918681 18 H 4.665541 2.704046 4.881920 5.940767 4.047128 19 H 2.700386 4.661690 4.042882 4.763444 4.875030 6 7 8 9 10 6 H 0.000000 7 H 2.491059 0.000000 8 H 4.306815 5.013100 0.000000 9 C 3.472846 2.189387 3.500392 0.000000 10 C 3.963287 3.499244 2.188405 1.487624 0.000000 11 O 4.264189 4.373049 3.618802 3.540276 3.285621 12 O 3.430698 3.513171 5.402595 4.135950 4.706655 13 S 3.684099 3.444695 4.447298 3.274465 3.621886 14 C 4.574843 2.640432 4.660275 1.343592 2.487106 15 C 5.305384 4.659289 2.637295 2.485651 1.343405 16 H 5.561712 3.720503 4.924883 2.140230 2.771142 17 H 6.003693 4.926393 3.717430 2.770785 2.141258 18 H 4.767695 2.442197 5.615463 2.137554 3.487305 19 H 5.935740 5.613749 2.434703 3.486064 2.136463 11 12 13 14 15 11 O 0.000000 12 O 2.618140 0.000000 13 S 1.408783 1.409819 0.000000 14 C 4.337270 4.790337 3.931256 0.000000 15 C 3.920206 5.738101 4.493158 2.942337 0.000000 16 H 4.764814 5.597929 4.578498 1.080123 2.699313 17 H 4.500199 6.194964 4.928994 2.700366 1.080162 18 H 4.948540 4.871370 4.258549 1.079537 4.021823 19 H 4.294375 6.399254 5.125482 4.022760 1.080480 16 17 18 19 16 H 0.000000 17 H 2.080807 0.000000 18 H 1.799885 3.722530 0.000000 19 H 3.722969 1.801299 5.102221 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): 1.3463305 0.7650558 0.7483006 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 334.1521594029 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 0.000011 0.000029 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) = -0.118448855236E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-09 Max=9.53D-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 -0.000336725 -0.000036653 0.000312607 2 6 -0.000233478 -0.000048352 0.000246425 3 6 -0.000353759 -0.000052356 0.000344411 4 1 -0.000036934 -0.000003450 0.000034336 5 6 -0.000290356 -0.000064478 0.000291540 6 1 -0.000024640 -0.000006367 0.000025122 7 1 -0.000015981 -0.000004704 0.000018007 8 1 -0.000033448 -0.000000857 0.000032334 9 6 -0.000196828 -0.000031661 0.000203428 10 6 -0.000223597 -0.000024566 0.000202140 11 8 0.000833964 0.000046398 -0.000818794 12 8 0.000073728 0.000144519 0.000006063 13 16 0.001159944 0.000108122 -0.001213584 14 6 -0.000143012 -0.000024943 0.000163283 15 6 -0.000141822 0.000002650 0.000114457 16 1 -0.000009480 -0.000000869 0.000011163 17 1 -0.000002914 -0.000000981 0.000003408 18 1 -0.000010549 -0.000002584 0.000013483 19 1 -0.000014115 0.000001132 0.000010172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213584 RMS 0.000303065 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006820292 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 9.09627 # 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 -1.139335 -1.657678 0.505002 2 6 0 -0.102120 0.790792 1.478274 3 6 0 -0.101155 -1.645949 1.363148 4 1 0 0.375927 -2.562945 1.705225 5 6 0 0.429666 -0.385104 1.866633 6 1 0 1.268746 -0.436383 2.561196 7 1 0 0.282723 1.739423 1.854881 8 1 0 -1.540543 -2.592016 0.109742 9 6 0 -1.242280 0.867936 0.547955 10 6 0 -1.786706 -0.418763 0.037089 11 8 0 1.015253 -0.724077 -1.707745 12 8 0 2.798447 0.617752 -0.337405 13 16 0 1.602566 0.368735 -1.040845 14 6 0 -1.743349 2.062994 0.192978 15 6 0 -2.819452 -0.481219 -0.819822 16 1 0 -2.577962 2.185785 -0.481551 17 1 0 -3.335787 0.387041 -1.202265 18 1 0 -1.358059 3.002286 0.559968 19 1 0 -3.216406 -1.410273 -1.202838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831622 0.000000 3 C 1.346986 2.439459 0.000000 4 H 2.134494 3.395231 1.088810 0.000000 5 C 2.436237 1.347721 1.457737 2.184475 0.000000 6 H 3.393870 2.134937 2.185177 2.460098 1.090460 7 H 3.922336 1.090796 3.442369 4.305979 2.129635 8 H 1.090956 3.922414 2.130236 2.493846 3.440763 9 C 2.528076 1.473570 2.878597 3.965957 2.470713 10 C 1.474091 2.525445 2.470931 3.472345 2.874138 11 O 3.226470 3.700550 3.395084 3.929190 3.637855 12 O 4.625296 3.426357 4.052643 4.489741 3.387422 13 S 3.743530 3.070839 3.569426 4.200035 3.224499 14 C 3.782273 2.442153 4.221652 5.308251 3.676451 15 C 2.441723 3.779306 3.675744 4.573828 4.216995 16 H 4.220799 3.452059 4.921348 6.004822 4.601007 17 H 3.452541 4.219586 4.601873 5.561721 4.918636 18 H 4.665418 2.703955 4.881699 5.940549 4.046943 19 H 2.700398 4.661741 4.042848 4.763438 4.875086 6 7 8 9 10 6 H 0.000000 7 H 2.491035 0.000000 8 H 4.306796 5.013100 0.000000 9 C 3.472699 2.189333 3.500322 0.000000 10 C 3.963233 3.499238 2.188357 1.487608 0.000000 11 O 4.286127 4.392919 3.650280 3.566391 3.314912 12 O 3.442829 3.520388 5.415661 4.144145 4.715744 13 S 3.705989 3.464968 4.468672 3.296459 3.642700 14 C 4.574719 2.640376 4.660169 1.343593 2.487026 15 C 5.305343 4.659268 2.637264 2.485660 1.343414 16 H 5.561586 3.720440 4.924759 2.140247 2.771055 17 H 6.003616 4.926327 3.717398 2.770795 2.141254 18 H 4.767543 2.442086 5.615355 2.137522 3.487222 19 H 5.935740 5.613745 2.434728 3.486070 2.136482 11 12 13 14 15 11 O 0.000000 12 O 2.618801 0.000000 13 S 1.408521 1.409599 0.000000 14 C 4.357797 4.795617 3.948162 0.000000 15 C 3.943647 5.744673 4.508384 2.942241 0.000000 16 H 4.783518 5.602257 4.592526 1.080114 2.699196 17 H 4.519032 6.199197 4.941025 2.700256 1.080157 18 H 4.965976 4.875226 4.273582 1.079537 4.021728 19 H 4.316566 6.406272 5.139417 4.022659 1.080470 16 17 18 19 16 H 0.000000 17 H 2.080675 0.000000 18 H 1.799888 3.722416 0.000000 19 H 3.722835 1.801274 5.102119 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): 1.3407798 0.7592095 0.7429194 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 333.7087976011 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 0.000012 0.000026 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) = -0.119954651228E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.66D-09 Max=9.41D-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 -0.000295018 -0.000029382 0.000271691 2 6 -0.000229121 -0.000041590 0.000243807 3 6 -0.000319592 -0.000044432 0.000309634 4 1 -0.000032841 -0.000003064 0.000030310 5 6 -0.000276803 -0.000056173 0.000280872 6 1 -0.000024071 -0.000005590 0.000024967 7 1 -0.000016697 -0.000003875 0.000019185 8 1 -0.000028470 -0.000000940 0.000026677 9 6 -0.000186779 -0.000025842 0.000194407 10 6 -0.000203228 -0.000018823 0.000183990 11 8 0.000768823 0.000022015 -0.000736770 12 8 0.000051460 0.000124483 -0.000001632 13 16 0.001098331 0.000100196 -0.001150464 14 6 -0.000137007 -0.000020016 0.000156778 15 6 -0.000133053 0.000004878 0.000109257 16 1 -0.000008499 -0.000000578 0.000010229 17 1 -0.000004045 -0.000000367 0.000004344 18 1 -0.000010690 -0.000002093 0.000013568 19 1 -0.000012701 0.000001193 0.000009149 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150464 RMS 0.000282687 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 = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007706905 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 9.39949 # 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 -1.147284 -1.658450 0.512395 2 6 0 -0.108728 0.789599 1.485407 3 6 0 -0.110011 -1.647133 1.371588 4 1 0 0.365443 -2.564399 1.715238 5 6 0 0.421788 -0.386482 1.874644 6 1 0 1.260415 -0.438193 2.569654 7 1 0 0.276828 1.738098 1.861516 8 1 0 -1.549640 -2.592684 0.118105 9 6 0 -1.247514 0.867219 0.553503 10 6 0 -1.792231 -0.419183 0.042243 11 8 0 1.031224 -0.723898 -1.723071 12 8 0 2.800785 0.620651 -0.336636 13 16 0 1.613552 0.369609 -1.053460 14 6 0 -1.747248 2.062510 0.197427 15 6 0 -2.823265 -0.481071 -0.816783 16 1 0 -2.580863 2.185701 -0.478249 17 1 0 -3.337780 0.387511 -1.200930 18 1 0 -1.361761 3.001624 0.564665 19 1 0 -3.220587 -1.409923 -1.199876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831660 0.000000 3 C 1.346951 2.439390 0.000000 4 H 2.134460 3.395138 1.088819 0.000000 5 C 2.436311 1.347635 1.457777 2.184469 0.000000 6 H 3.393871 2.134858 2.185169 2.460031 1.090416 7 H 3.922341 1.090761 3.442305 4.305894 2.129560 8 H 1.090939 3.922446 2.130215 2.493828 3.440826 9 C 2.527992 1.473534 2.878393 3.965761 2.470577 10 C 1.474035 2.525482 2.470806 3.472235 2.874133 11 O 3.258311 3.726191 3.425156 3.956347 3.664534 12 O 4.637068 3.437099 4.066154 4.503956 3.400544 13 S 3.766582 3.096529 3.594270 4.222780 3.250503 14 C 3.782156 2.442118 4.221452 5.308060 3.676321 15 C 2.441689 3.779337 3.675652 4.573756 4.217000 16 H 4.220665 3.452028 4.921140 6.004627 4.600885 17 H 3.452493 4.219580 4.601752 5.561624 4.918594 18 H 4.665300 2.703869 4.881490 5.940342 4.046771 19 H 2.700411 4.661792 4.042818 4.763435 4.875141 6 7 8 9 10 6 H 0.000000 7 H 2.491013 0.000000 8 H 4.306777 5.013096 0.000000 9 C 3.472559 2.189279 3.500255 0.000000 10 C 3.963182 3.499231 2.188312 1.487594 0.000000 11 O 4.308322 4.413592 3.680102 3.592644 3.343813 12 O 3.455490 3.528586 5.427569 4.152332 4.724468 13 S 3.728834 3.486643 4.489269 3.318983 3.663622 14 C 4.574605 2.640325 4.660062 1.343594 2.486948 15 C 5.305302 4.659245 2.637242 2.485671 1.343423 16 H 5.561469 3.720382 4.924634 2.140263 2.770970 17 H 6.003539 4.926261 3.717373 2.770807 2.141251 18 H 4.767402 2.441985 5.615247 2.137489 3.487141 19 H 5.935738 5.613739 2.434761 3.486077 2.136498 11 12 13 14 15 11 O 0.000000 12 O 2.619419 0.000000 13 S 1.408276 1.409389 0.000000 14 C 4.378618 4.800915 3.965553 0.000000 15 C 3.967041 5.751023 4.523828 2.942149 0.000000 16 H 4.802345 5.606386 4.606753 1.080105 2.699080 17 H 4.538288 6.203494 4.953560 2.700151 1.080152 18 H 4.983937 4.879360 4.289326 1.079536 4.021636 19 H 4.338463 6.412903 5.153356 4.022559 1.080459 16 17 18 19 16 H 0.000000 17 H 2.080548 0.000000 18 H 1.799892 3.722307 0.000000 19 H 3.722701 1.801251 5.102018 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): 1.3352949 0.7534348 0.7375148 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 333.2695995283 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 0.000014 0.000023 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) = -0.121351882704E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.40D-09 Max=9.26D-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 -0.000256993 -0.000022856 0.000235134 2 6 -0.000226154 -0.000035205 0.000242678 3 6 -0.000287947 -0.000037021 0.000277793 4 1 -0.000028997 -0.000002734 0.000026614 5 6 -0.000264467 -0.000048529 0.000271529 6 1 -0.000023602 -0.000004879 0.000024826 7 1 -0.000017549 -0.000003108 0.000020451 8 1 -0.000023916 -0.000000940 0.000021691 9 6 -0.000177794 -0.000020428 0.000186823 10 6 -0.000184694 -0.000013524 0.000167943 11 8 0.000710530 0.000000631 -0.000665873 12 8 0.000030304 0.000106914 -0.000009194 13 16 0.001041029 0.000090581 -0.001091055 14 6 -0.000130792 -0.000015469 0.000150272 15 6 -0.000124461 0.000007068 0.000104192 16 1 -0.000007404 -0.000000318 0.000009305 17 1 -0.000004988 0.000000197 0.000005129 18 1 -0.000010772 -0.000001659 0.000013570 19 1 -0.000011332 0.000001277 0.000008172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091055 RMS 0.000264396 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 = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008716565 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 9.70270 # 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 -1.154714 -1.659080 0.519233 2 6 0 -0.115737 0.788511 1.493059 3 6 0 -0.118553 -1.648177 1.379726 4 1 0 0.355517 -2.565688 1.724655 5 6 0 0.413691 -0.387746 1.882970 6 1 0 1.251650 -0.439888 2.578685 7 1 0 0.270176 1.736857 1.869083 8 1 0 -1.557766 -2.593178 0.125381 9 6 0 -1.252873 0.866610 0.559237 10 6 0 -1.797625 -0.419494 0.047296 11 8 0 1.047109 -0.724135 -1.737970 12 8 0 2.802888 0.623402 -0.335915 13 16 0 1.624655 0.370399 -1.066376 14 6 0 -1.751240 2.062129 0.202005 15 6 0 -2.827088 -0.480838 -0.813664 16 1 0 -2.583632 2.185717 -0.475090 17 1 0 -3.340109 0.388036 -1.199130 18 1 0 -1.365746 3.001059 0.569704 19 1 0 -3.224588 -1.409482 -1.197045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831697 0.000000 3 C 1.346921 2.439324 0.000000 4 H 2.134427 3.395050 1.088828 0.000000 5 C 2.436383 1.347555 1.457815 2.184463 0.000000 6 H 3.393871 2.134782 2.185160 2.459969 1.090373 7 H 3.922346 1.090727 3.442243 4.305815 2.129491 8 H 1.090922 3.922475 2.130198 2.493810 3.440886 9 C 2.527914 1.473500 2.878201 3.965576 2.470449 10 C 1.473985 2.525521 2.470691 3.472133 2.874131 11 O 3.288938 3.752314 3.454367 3.982386 3.691285 12 O 4.647969 3.448301 4.079009 4.517286 3.413815 13 S 3.789173 3.123218 3.618955 4.245135 3.277173 14 C 3.782046 2.442088 4.221263 5.307879 3.676202 15 C 2.441660 3.779370 3.675568 4.573690 4.217007 16 H 4.220539 3.452000 4.920945 6.004442 4.600773 17 H 3.452450 4.219578 4.601639 5.561534 4.918557 18 H 4.665187 2.703789 4.881293 5.940146 4.046612 19 H 2.700424 4.661844 4.042793 4.763434 4.875194 6 7 8 9 10 6 H 0.000000 7 H 2.490993 0.000000 8 H 4.306760 5.013091 0.000000 9 C 3.472426 2.189225 3.500190 0.000000 10 C 3.963133 3.499223 2.188272 1.487583 0.000000 11 O 4.330837 4.435194 3.708204 3.619054 3.372313 12 O 3.468692 3.537857 5.438243 4.160486 4.732780 13 S 3.752622 3.509806 4.508977 3.342007 3.684590 14 C 4.574500 2.640280 4.659955 1.343596 2.486873 15 C 5.305263 4.659222 2.637227 2.485684 1.343432 16 H 5.561361 3.720329 4.924510 2.140279 2.770887 17 H 6.003466 4.926197 3.717353 2.770820 2.141247 18 H 4.767272 2.441891 5.615139 2.137456 3.487063 19 H 5.935736 5.613731 2.434798 3.486085 2.136512 11 12 13 14 15 11 O 0.000000 12 O 2.619995 0.000000 13 S 1.408049 1.409190 0.000000 14 C 4.399719 4.806181 3.983391 0.000000 15 C 3.990355 5.757101 4.539436 2.942058 0.000000 16 H 4.821243 5.610240 4.621112 1.080096 2.698965 17 H 4.557955 6.207814 4.966570 2.700050 1.080147 18 H 5.002429 4.883739 4.305766 1.079536 4.021546 19 H 4.360012 6.419084 5.167225 4.022459 1.080448 16 17 18 19 16 H 0.000000 17 H 2.080420 0.000000 18 H 1.799896 3.722200 0.000000 19 H 3.722566 1.801228 5.101918 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): 1.3298683 0.7477385 0.7321066 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 332.8350037065 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 0.000015 0.000020 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) = -0.122652838637E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-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 -0.000222329 -0.000016977 0.000202443 2 6 -0.000223945 -0.000029248 0.000242218 3 6 -0.000258827 -0.000030064 0.000248856 4 1 -0.000025433 -0.000002415 0.000023254 5 6 -0.000253245 -0.000041576 0.000263188 6 1 -0.000023233 -0.000004246 0.000024666 7 1 -0.000018469 -0.000002464 0.000021668 8 1 -0.000019730 -0.000000814 0.000017313 9 6 -0.000169578 -0.000015415 0.000180247 10 6 -0.000167749 -0.000008666 0.000153678 11 8 0.000658672 -0.000017839 -0.000604826 12 8 0.000010355 0.000091596 -0.000016523 13 16 0.000987221 0.000079539 -0.001034553 14 6 -0.000124584 -0.000011291 0.000143932 15 6 -0.000116257 0.000009173 0.000099401 16 1 -0.000006237 -0.000000089 0.000008457 17 1 -0.000005780 0.000000692 0.000005810 18 1 -0.000010820 -0.000001287 0.000013503 19 1 -0.000010034 0.000001391 0.000007269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034553 RMS 0.000247903 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 = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009816717 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.00592 # 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 -1.161590 -1.659562 0.525497 2 6 0 -0.123160 0.787536 1.501253 3 6 0 -0.126746 -1.649071 1.387536 4 1 0 0.346205 -2.566804 1.733434 5 6 0 0.405383 -0.388884 1.891616 6 1 0 1.242449 -0.441455 2.588305 7 1 0 0.262726 1.735712 1.877636 8 1 0 -1.564874 -2.593496 0.131539 9 6 0 -1.258353 0.866116 0.565161 10 6 0 -1.802871 -0.419688 0.052243 11 8 0 1.062903 -0.724789 -1.752487 12 8 0 2.804728 0.626012 -0.335248 13 16 0 1.635839 0.371074 -1.079552 14 6 0 -1.755307 2.061856 0.206697 15 6 0 -2.830904 -0.480513 -0.810472 16 1 0 -2.586233 2.185840 -0.472109 17 1 0 -3.342770 0.388624 -1.196864 18 1 0 -1.370003 3.000598 0.575075 19 1 0 -3.228384 -1.408945 -1.194361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831736 0.000000 3 C 1.346894 2.439262 0.000000 4 H 2.134396 3.394968 1.088836 0.000000 5 C 2.436454 1.347481 1.457851 2.184458 0.000000 6 H 3.393871 2.134710 2.185149 2.459911 1.090329 7 H 3.922351 1.090692 3.442186 4.305741 2.129426 8 H 1.090905 3.922504 2.130183 2.493793 3.440944 9 C 2.527842 1.473468 2.878020 3.965402 2.470329 10 C 1.473939 2.525560 2.470583 3.472037 2.874131 11 O 3.318341 3.778980 3.482715 4.007283 3.718151 12 O 4.657941 3.459965 4.091153 4.529664 3.427214 13 S 3.811204 3.150884 3.643379 4.266986 3.304451 14 C 3.781942 2.442063 4.221086 5.307709 3.676093 15 C 2.441635 3.779405 3.675491 4.573630 4.217017 16 H 4.220419 3.451976 4.920761 6.004268 4.600670 17 H 3.452410 4.219580 4.601536 5.561451 4.918524 18 H 4.665082 2.703713 4.881106 5.939961 4.046463 19 H 2.700436 4.661897 4.042772 4.763434 4.875248 6 7 8 9 10 6 H 0.000000 7 H 2.490977 0.000000 8 H 4.306743 5.013085 0.000000 9 C 3.472300 2.189171 3.500129 0.000000 10 C 3.963087 3.499214 2.188235 1.487574 0.000000 11 O 4.353732 4.457818 3.734546 3.645641 3.400412 12 O 3.482437 3.548249 5.447619 4.168575 4.740635 13 S 3.777318 3.534492 4.527691 3.365486 3.705536 14 C 4.574403 2.640239 4.659852 1.343597 2.486801 15 C 5.305225 4.659198 2.637217 2.485698 1.343439 16 H 5.561260 3.720280 4.924390 2.140295 2.770808 17 H 6.003396 4.926134 3.717339 2.770835 2.141244 18 H 4.767151 2.441803 5.615033 2.137423 3.486989 19 H 5.935734 5.613722 2.434839 3.486092 2.136524 11 12 13 14 15 11 O 0.000000 12 O 2.620531 0.000000 13 S 1.407840 1.409000 0.000000 14 C 4.421097 4.811369 4.001631 0.000000 15 C 4.013577 5.762863 4.555151 2.941969 0.000000 16 H 4.840178 5.613756 4.635543 1.080087 2.698850 17 H 4.578030 6.212123 4.980022 2.699950 1.080141 18 H 5.021462 4.888326 4.322878 1.079537 4.021456 19 H 4.381178 6.424762 5.180957 4.022360 1.080438 16 17 18 19 16 H 0.000000 17 H 2.080289 0.000000 18 H 1.799900 3.722095 0.000000 19 H 3.722430 1.801206 5.101819 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): 1.3244967 0.7421280 0.7267125 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 332.4054740571 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000488 -0.000039 0.000493 Rot= 1.000000 -0.000003 0.000017 0.000017 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) = -0.123868172834E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-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 -0.000190792 -0.000011662 0.000173238 2 6 -0.000221966 -0.000023763 0.000241739 3 6 -0.000232126 -0.000023502 0.000222651 4 1 -0.000022161 -0.000002072 0.000020219 5 6 -0.000242938 -0.000035335 0.000255441 6 1 -0.000022953 -0.000003699 0.000024446 7 1 -0.000019404 -0.000001991 0.000022727 8 1 -0.000015875 -0.000000528 0.000013500 9 6 -0.000161892 -0.000010807 0.000174338 10 6 -0.000152208 -0.000004247 0.000140919 11 8 0.000612734 -0.000033523 -0.000552340 12 8 -0.000008283 0.000078323 -0.000023563 13 16 0.000936081 0.000067348 -0.000980069 14 6 -0.000118518 -0.000007467 0.000137840 15 6 -0.000108568 0.000011158 0.000094944 16 1 -0.000005031 0.000000108 0.000007728 17 1 -0.000006434 0.000001094 0.000006410 18 1 -0.000010843 -0.000000979 0.000013374 19 1 -0.000008822 0.000001542 0.000006458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980069 RMS 0.000232900 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010977842 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.30913 # 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 -1.167888 -1.659890 0.531177 2 6 0 -0.130995 0.786684 1.509991 3 6 0 -0.134562 -1.649806 1.395001 4 1 0 0.337546 -2.567737 1.741549 5 6 0 0.396875 -0.389887 1.900574 6 1 0 1.232818 -0.442884 2.598512 7 1 0 0.254458 1.734671 1.887192 8 1 0 -1.570933 -2.593635 0.136570 9 6 0 -1.263945 0.865742 0.571271 10 6 0 -1.807955 -0.419761 0.057079 11 8 0 1.078615 -0.725852 -1.766671 12 8 0 2.806282 0.628491 -0.334644 13 16 0 1.647068 0.371606 -1.092938 14 6 0 -1.759433 2.061698 0.211493 15 6 0 -2.834703 -0.480093 -0.807210 16 1 0 -2.588641 2.186076 -0.469323 17 1 0 -3.345759 0.389278 -1.194130 18 1 0 -1.374518 3.000249 0.580767 19 1 0 -3.231958 -1.408307 -1.191829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831775 0.000000 3 C 1.346869 2.439204 0.000000 4 H 2.134366 3.394892 1.088843 0.000000 5 C 2.436522 1.347413 1.457884 2.184455 0.000000 6 H 3.393872 2.134643 2.185137 2.459858 1.090287 7 H 3.922358 1.090658 3.442132 4.305674 2.129368 8 H 1.090889 3.922533 2.130170 2.493776 3.441001 9 C 2.527776 1.473438 2.877850 3.965237 2.470218 10 C 1.473898 2.525600 2.470484 3.471947 2.874133 11 O 3.346537 3.806236 3.510221 4.031046 3.745174 12 O 4.666944 3.472074 4.102544 4.541047 3.440717 13 S 3.832584 3.179471 3.667444 4.288228 3.332262 14 C 3.781844 2.442041 4.220919 5.307548 3.675993 15 C 2.441613 3.779442 3.675422 4.573576 4.217029 16 H 4.220307 3.451956 4.920589 6.004104 4.600576 17 H 3.452375 4.219586 4.601440 5.561374 4.918496 18 H 4.664982 2.703642 4.880930 5.939786 4.046325 19 H 2.700449 4.661951 4.042756 4.763438 4.875302 6 7 8 9 10 6 H 0.000000 7 H 2.490965 0.000000 8 H 4.306728 5.013079 0.000000 9 C 3.472180 2.189117 3.500071 0.000000 10 C 3.963043 3.499205 2.188202 1.487568 0.000000 11 O 4.377061 4.481531 3.759128 3.672428 3.428125 12 O 3.496717 3.559774 5.455653 4.176567 4.747996 13 S 3.802866 3.560685 4.545313 3.389359 3.726390 14 C 4.574314 2.640202 4.659750 1.343599 2.486733 15 C 5.305191 4.659174 2.637214 2.485712 1.343447 16 H 5.561167 3.720234 4.924274 2.140312 2.770732 17 H 6.003331 4.926072 3.717330 2.770849 2.141240 18 H 4.767039 2.441721 5.614929 2.137390 3.486917 19 H 5.935734 5.613713 2.434882 3.486100 2.136534 11 12 13 14 15 11 O 0.000000 12 O 2.621027 0.000000 13 S 1.407647 1.408821 0.000000 14 C 4.442756 4.816440 4.020223 0.000000 15 C 4.036709 5.768275 4.570919 2.941882 0.000000 16 H 4.859136 5.616885 4.649992 1.080077 2.698735 17 H 4.598521 6.216393 4.993883 2.699851 1.080134 18 H 5.041047 4.893088 4.340626 1.079537 4.021368 19 H 4.401957 6.429903 5.194493 4.022261 1.080427 16 17 18 19 16 H 0.000000 17 H 2.080157 0.000000 18 H 1.799906 3.721991 0.000000 19 H 3.722292 1.801185 5.101720 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): 1.3191811 0.7366107 0.7213481 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 331.9814542345 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 0.000019 0.000014 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) = -0.125006809442E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.84D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.83D-09 Max=8.68D-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 -0.000162194 -0.000006842 0.000147194 2 6 -0.000219777 -0.000018782 0.000240685 3 6 -0.000207693 -0.000017288 0.000198944 4 1 -0.000019180 -0.000001677 0.000017493 5 6 -0.000233281 -0.000029806 0.000247855 6 1 -0.000022740 -0.000003244 0.000024117 7 1 -0.000020303 -0.000001719 0.000023544 8 1 -0.000012328 -0.000000055 0.000010219 9 6 -0.000154546 -0.000006604 0.000168793 10 6 -0.000137934 -0.000000274 0.000129446 11 8 0.000572125 -0.000046585 -0.000507164 12 8 -0.000025482 0.000066908 -0.000030278 13 16 0.000886778 0.000054295 -0.000926705 14 6 -0.000112663 -0.000003986 0.000132020 15 6 -0.000101447 0.000012999 0.000090815 16 1 -0.000003818 0.000000278 0.000007144 17 1 -0.000006959 0.000001389 0.000006949 18 1 -0.000010850 -0.000000737 0.000013185 19 1 -0.000007708 0.000001731 0.000005745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926705 RMS 0.000219082 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 = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012175070 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.61234 # 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 -1.173594 -1.660061 0.536270 2 6 0 -0.139233 0.785957 1.519259 3 6 0 -0.141981 -1.650377 1.402110 4 1 0 0.329561 -2.568483 1.748991 5 6 0 0.388182 -0.390749 1.909831 6 1 0 1.222770 -0.444167 2.609290 7 1 0 0.245380 1.733738 1.897737 8 1 0 -1.575931 -2.593592 0.140479 9 6 0 -1.269638 0.865493 0.577558 10 6 0 -1.812867 -0.419709 0.061802 11 8 0 1.094264 -0.727315 -1.780580 12 8 0 2.807529 0.630853 -0.334108 13 16 0 1.658301 0.371967 -1.106476 14 6 0 -1.763606 2.061659 0.216387 15 6 0 -2.838479 -0.479575 -0.803878 16 1 0 -2.590844 2.186429 -0.466735 17 1 0 -3.349071 0.390002 -1.190930 18 1 0 -1.379280 3.000016 0.586769 19 1 0 -3.235304 -1.407567 -1.189447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831814 0.000000 3 C 1.346848 2.439150 0.000000 4 H 2.134337 3.394821 1.088851 0.000000 5 C 2.436589 1.347349 1.457915 2.184452 0.000000 6 H 3.393872 2.134579 2.185125 2.459808 1.090245 7 H 3.922365 1.090625 3.442082 4.305614 2.129315 8 H 1.090874 3.922561 2.130160 2.493761 3.441056 9 C 2.527717 1.473412 2.877690 3.965083 2.470114 10 C 1.473859 2.525640 2.470390 3.471862 2.874137 11 O 3.373572 3.834115 3.536928 4.053707 3.772394 12 O 4.674953 3.484600 4.113158 4.551414 3.454297 13 S 3.853230 3.208894 3.691057 4.308769 3.360513 14 C 3.781751 2.442023 4.220761 5.307395 3.675901 15 C 2.441595 3.779479 3.675359 4.573527 4.217043 16 H 4.220201 3.451940 4.920426 6.003948 4.600490 17 H 3.452344 4.219592 4.601351 5.561303 4.918470 18 H 4.664887 2.703574 4.880763 5.939619 4.046196 19 H 2.700463 4.662004 4.042743 4.763444 4.875356 6 7 8 9 10 6 H 0.000000 7 H 2.490958 0.000000 8 H 4.306714 5.013075 0.000000 9 C 3.472066 2.189064 3.500018 0.000000 10 C 3.963002 3.499196 2.188172 1.487564 0.000000 11 O 4.400869 4.506373 3.781984 3.699443 3.455488 12 O 3.511513 3.572408 5.462326 4.184434 4.754838 13 S 3.829189 3.588323 4.561765 3.413556 3.747083 14 C 4.574231 2.640169 4.659652 1.343601 2.486667 15 C 5.305159 4.659149 2.637216 2.485726 1.343453 16 H 5.561081 3.720191 4.924160 2.140328 2.770660 17 H 6.003269 4.926009 3.717325 2.770863 2.141236 18 H 4.766934 2.441642 5.614828 2.137357 3.486848 19 H 5.935736 5.613703 2.434928 3.486108 2.136542 11 12 13 14 15 11 O 0.000000 12 O 2.621484 0.000000 13 S 1.407471 1.408652 0.000000 14 C 4.464714 4.821362 4.039118 0.000000 15 C 4.059777 5.773313 4.586689 2.941796 0.000000 16 H 4.878126 5.619595 4.664416 1.080068 2.698623 17 H 4.619449 6.220601 5.008117 2.699755 1.080128 18 H 5.061200 4.897991 4.358970 1.079537 4.021282 19 H 4.422368 6.434484 5.207782 4.022163 1.080417 16 17 18 19 16 H 0.000000 17 H 2.080028 0.000000 18 H 1.799911 3.721889 0.000000 19 H 3.722155 1.801166 5.101622 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): 1.3139264 0.7311924 0.7160256 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 331.5633231254 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 0.000021 0.000011 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) = -0.126075932123E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136387 -0.000002461 0.000124040 2 6 -0.000217020 -0.000014315 0.000238618 3 6 -0.000185334 -0.000011392 0.000177466 4 1 -0.000016481 -0.000001216 0.000015045 5 6 -0.000223993 -0.000024981 0.000240022 6 1 -0.000022555 -0.000002881 0.000023637 7 1 -0.000021123 -0.000001659 0.000024061 8 1 -0.000009074 0.000000612 0.000007438 9 6 -0.000147387 -0.000002807 0.000163365 10 6 -0.000124825 0.000003258 0.000119067 11 8 0.000536227 -0.000057231 -0.000468139 12 8 -0.000041082 0.000057166 -0.000036638 13 16 0.000838513 0.000040677 -0.000873623 14 6 -0.000107058 -0.000000831 0.000126457 15 6 -0.000094898 0.000014677 0.000086974 16 1 -0.000002628 0.000000422 0.000006712 17 1 -0.000007355 0.000001565 0.000007432 18 1 -0.000010841 -0.000000558 0.000012934 19 1 -0.000006701 0.000001955 0.000005132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873623 RMS 0.000206157 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 = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013392459 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.91556 # 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 -1.178706 -1.660071 0.540783 2 6 0 -0.147853 0.785357 1.529027 3 6 0 -0.148994 -1.650781 1.408859 4 1 0 0.322260 -2.569036 1.755759 5 6 0 0.379324 -0.391468 1.919361 6 1 0 1.212329 -0.445304 2.620609 7 1 0 0.235515 1.732915 1.909232 8 1 0 -1.579878 -2.593365 0.143292 9 6 0 -1.275422 0.865370 0.584012 10 6 0 -1.817602 -0.419530 0.066410 11 8 0 1.109884 -0.729160 -1.794277 12 8 0 2.808457 0.633114 -0.333650 13 16 0 1.669498 0.372134 -1.120106 14 6 0 -1.767820 2.061742 0.221375 15 6 0 -2.842230 -0.478957 -0.800475 16 1 0 -2.592845 2.186902 -0.464333 17 1 0 -3.352704 0.390797 -1.187268 18 1 0 -1.384276 2.999901 0.593068 19 1 0 -3.238427 -1.406722 -1.187204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831855 0.000000 3 C 1.346828 2.439101 0.000000 4 H 2.134310 3.394755 1.088858 0.000000 5 C 2.436655 1.347291 1.457945 2.184451 0.000000 6 H 3.393873 2.134519 2.185112 2.459761 1.090204 7 H 3.922375 1.090593 3.442037 4.305561 2.129269 8 H 1.090860 3.922591 2.130153 2.493746 3.441111 9 C 2.527662 1.473387 2.877539 3.964937 2.470017 10 C 1.473825 2.525681 2.470303 3.471783 2.874143 11 O 3.399521 3.862644 3.562897 4.075322 3.799850 12 O 4.681965 3.497501 4.122988 4.560764 3.467926 13 S 3.873070 3.239047 3.714130 4.328525 3.389099 14 C 3.781662 2.442009 4.220610 5.307247 3.675816 15 C 2.441581 3.779515 3.675302 4.573484 4.217057 16 H 4.220100 3.451927 4.920271 6.003797 4.600410 17 H 3.452316 4.219598 4.601268 5.561238 4.918446 18 H 4.664797 2.703510 4.880602 5.939458 4.046074 19 H 2.700478 4.662057 4.042735 4.763454 4.875409 6 7 8 9 10 6 H 0.000000 7 H 2.490956 0.000000 8 H 4.306702 5.013072 0.000000 9 C 3.471959 2.189012 3.499967 0.000000 10 C 3.962963 3.499186 2.188145 1.487561 0.000000 11 O 4.425188 4.532363 3.803189 3.726724 3.482557 12 O 3.526791 3.586099 5.467643 4.192149 4.761148 13 S 3.856184 3.617309 4.576986 3.438002 3.767548 14 C 4.574155 2.640140 4.659554 1.343603 2.486605 15 C 5.305129 4.659120 2.637224 2.485740 1.343460 16 H 5.561000 3.720152 4.924049 2.140344 2.770591 17 H 6.003208 4.925942 3.717327 2.770875 2.141233 18 H 4.766835 2.441570 5.614728 2.137324 3.486782 19 H 5.935739 5.613689 2.434980 3.486115 2.136549 11 12 13 14 15 11 O 0.000000 12 O 2.621903 0.000000 13 S 1.407310 1.408493 0.000000 14 C 4.487000 4.826111 4.058264 0.000000 15 C 4.082824 5.777966 4.602414 2.941715 0.000000 16 H 4.897180 5.621868 4.678781 1.080058 2.698516 17 H 4.640846 6.224732 5.022686 2.699665 1.080122 18 H 5.081943 4.903009 4.377861 1.079538 4.021199 19 H 4.442459 6.438501 5.220782 4.022067 1.080407 16 17 18 19 16 H 0.000000 17 H 2.079907 0.000000 18 H 1.799918 3.721791 0.000000 19 H 3.722022 1.801147 5.101526 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): 1.3087410 0.7258773 0.7107542 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 331.1513583534 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000476 -0.000003 0.000501 Rot= 1.000000 -0.000022 0.000022 0.000008 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) = -0.127081073912E-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=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.14D-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 -0.000113235 0.000001530 0.000103527 2 6 -0.000213416 -0.000010360 0.000235217 3 6 -0.000164850 -0.000005802 0.000157934 4 1 -0.000014047 -0.000000686 0.000012853 5 6 -0.000214802 -0.000020829 0.000231601 6 1 -0.000022367 -0.000002604 0.000022978 7 1 -0.000021822 -0.000001802 0.000024247 8 1 -0.000006113 0.000001461 0.000005128 9 6 -0.000140306 0.000000581 0.000157860 10 6 -0.000112781 0.000006353 0.000109602 11 8 0.000504451 -0.000065629 -0.000434172 12 8 -0.000054942 0.000048917 -0.000042626 13 16 0.000790571 0.000026736 -0.000820159 14 6 -0.000101715 0.000002016 0.000121117 15 6 -0.000088905 0.000016182 0.000083369 16 1 -0.000001493 0.000000545 0.000006426 17 1 -0.000007623 0.000001618 0.000007863 18 1 -0.000010808 -0.000000437 0.000012624 19 1 -0.000005798 0.000002210 0.000004612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820159 RMS 0.000193868 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 = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014627618 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 11.21877 # 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 -1.183231 -1.659916 0.544732 2 6 0 -0.156827 0.784884 1.539255 3 6 0 -0.155598 -1.651015 1.415244 4 1 0 0.315639 -2.569393 1.761863 5 6 0 0.370323 -0.392042 1.929132 6 1 0 1.201525 -0.446295 2.632421 7 1 0 0.224903 1.732201 1.921616 8 1 0 -1.582798 -2.592947 0.145050 9 6 0 -1.281287 0.865376 0.590617 10 6 0 -1.822162 -0.419221 0.070906 11 8 0 1.125523 -0.731373 -1.807829 12 8 0 2.809060 0.635295 -0.333279 13 16 0 1.680620 0.372083 -1.133761 14 6 0 -1.772074 2.061949 0.226456 15 6 0 -2.845960 -0.478238 -0.796996 16 1 0 -2.594655 2.187498 -0.462094 17 1 0 -3.356653 0.391662 -1.183153 18 1 0 -1.389495 2.999906 0.599655 19 1 0 -3.241339 -1.405772 -1.185087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831895 0.000000 3 C 1.346811 2.439054 0.000000 4 H 2.134284 3.394695 1.088865 0.000000 5 C 2.436718 1.347237 1.457973 2.184451 0.000000 6 H 3.393874 2.134464 2.185098 2.459717 1.090163 7 H 3.922385 1.090562 3.441997 4.305515 2.129228 8 H 1.090847 3.922620 2.130147 2.493732 3.441164 9 C 2.527611 1.473365 2.877396 3.964798 2.469926 10 C 1.473793 2.525720 2.470222 3.471709 2.874149 11 O 3.424483 3.891842 3.588205 4.095965 3.827578 12 O 4.687994 3.510733 4.132039 4.569113 3.481575 13 S 3.892044 3.269807 3.736583 4.347423 3.417905 14 C 3.781576 2.441999 4.220464 5.307103 3.675737 15 C 2.441570 3.779548 3.675249 4.573445 4.217070 16 H 4.220001 3.451917 4.920120 6.003650 4.600335 17 H 3.452292 4.219599 4.601190 5.561178 4.918420 18 H 4.664708 2.703450 4.880446 5.939301 4.045958 19 H 2.700495 4.662106 4.042730 4.763468 4.875460 6 7 8 9 10 6 H 0.000000 7 H 2.490960 0.000000 8 H 4.306690 5.013071 0.000000 9 C 3.471858 2.188961 3.499920 0.000000 10 C 3.962925 3.499174 2.188122 1.487560 0.000000 11 O 4.450041 4.559504 3.822852 3.754316 3.509406 12 O 3.542510 3.600781 5.471633 4.199698 4.766926 13 S 3.883736 3.647515 4.590932 3.462617 3.787725 14 C 4.574084 2.640116 4.659454 1.343604 2.486546 15 C 5.305097 4.659086 2.637239 2.485753 1.343465 16 H 5.560924 3.720118 4.923936 2.140361 2.770527 17 H 6.003146 4.925868 3.717335 2.770886 2.141229 18 H 4.766742 2.441503 5.614627 2.137291 3.486719 19 H 5.935740 5.613671 2.435038 3.486121 2.136554 11 12 13 14 15 11 O 0.000000 12 O 2.622286 0.000000 13 S 1.407166 1.408343 0.000000 14 C 4.509660 4.830676 4.077614 0.000000 15 C 4.105915 5.782235 4.618049 2.941638 0.000000 16 H 4.916354 5.623705 4.693063 1.080048 2.698418 17 H 4.662760 6.228777 5.037554 2.699583 1.080116 18 H 5.103307 4.908118 4.397249 1.079540 4.021120 19 H 4.462298 6.441962 5.233458 4.021975 1.080398 16 17 18 19 16 H 0.000000 17 H 2.079806 0.000000 18 H 1.799924 3.721700 0.000000 19 H 3.721896 1.801130 5.101434 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): 1.3036360 0.7206672 0.7055406 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 330.7457219097 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000471 0.000010 0.000502 Rot= 1.000000 -0.000028 0.000023 0.000005 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) = -0.128026305778E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.91D-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 -0.000092603 0.000005165 0.000085424 2 6 -0.000208775 -0.000006899 0.000230294 3 6 -0.000146052 -0.000000522 0.000140091 4 1 -0.000011859 -0.000000092 0.000010889 5 6 -0.000205471 -0.000017304 0.000222335 6 1 -0.000022139 -0.000002405 0.000022123 7 1 -0.000022364 -0.000002124 0.000024093 8 1 -0.000003444 0.000002469 0.000003254 9 6 -0.000133234 0.000003565 0.000152131 10 6 -0.000101737 0.000009022 0.000100911 11 8 0.000476245 -0.000071949 -0.000404277 12 8 -0.000066933 0.000041980 -0.000048221 13 16 0.000742369 0.000012696 -0.000765882 14 6 -0.000096628 0.000004573 0.000115957 15 6 -0.000083417 0.000017502 0.000079934 16 1 -0.000000442 0.000000649 0.000006272 17 1 -0.000007768 0.000001552 0.000008241 18 1 -0.000010748 -0.000000367 0.000012253 19 1 -0.000005001 0.000002489 0.000004179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765882 RMS 0.000182004 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 = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015885881 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 11.52199 # 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 -1.187189 -1.659593 0.548137 2 6 0 -0.166126 0.784536 1.549896 3 6 0 -0.161795 -1.651077 1.421266 4 1 0 0.309690 -2.569551 1.767315 5 6 0 0.361203 -0.392474 1.939106 6 1 0 1.190397 -0.447144 2.644669 7 1 0 0.213591 1.731592 1.934817 8 1 0 -1.584730 -2.592336 0.145805 9 6 0 -1.287226 0.865510 0.597361 10 6 0 -1.826552 -0.418782 0.075292 11 8 0 1.141239 -0.733939 -1.821306 12 8 0 2.809339 0.637416 -0.333006 13 16 0 1.691625 0.371794 -1.147375 14 6 0 -1.776368 2.062281 0.231635 15 6 0 -2.849677 -0.477416 -0.793437 16 1 0 -2.596294 2.188221 -0.459988 17 1 0 -3.360918 0.392599 -1.178592 18 1 0 -1.394930 3.000032 0.606521 19 1 0 -3.244060 -1.404715 -1.183075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831935 0.000000 3 C 1.346796 2.439012 0.000000 4 H 2.134260 3.394639 1.088872 0.000000 5 C 2.436780 1.347187 1.458001 2.184451 0.000000 6 H 3.393875 2.134413 2.185084 2.459676 1.090124 7 H 3.922397 1.090534 3.441962 4.305476 2.129194 8 H 1.090835 3.922649 2.130144 2.493721 3.441217 9 C 2.527563 1.473344 2.877260 3.964666 2.469842 10 C 1.473764 2.525757 2.470144 3.471640 2.874154 11 O 3.448576 3.921731 3.612938 4.115720 3.855613 12 O 4.693069 3.524252 4.140327 4.576487 3.495216 13 S 3.910097 3.301040 3.758336 4.365395 3.446809 14 C 3.781488 2.441992 4.220319 5.306960 3.675662 15 C 2.441563 3.779574 3.675200 4.573410 4.217079 16 H 4.219902 3.451910 4.919971 6.003501 4.600264 17 H 3.452272 4.219592 4.601115 5.561121 4.918390 18 H 4.664619 2.703394 4.880292 5.939144 4.045848 19 H 2.700515 4.662149 4.042727 4.763485 4.875507 6 7 8 9 10 6 H 0.000000 7 H 2.490970 0.000000 8 H 4.306681 5.013071 0.000000 9 C 3.471763 2.188912 3.499873 0.000000 10 C 3.962888 3.499161 2.188102 1.487560 0.000000 11 O 4.475444 4.587792 3.841104 3.782278 3.536127 12 O 3.558622 3.616372 5.474340 4.207071 4.772185 13 S 3.911711 3.678797 4.603573 3.487322 3.807558 14 C 4.574018 2.640098 4.659351 1.343606 2.486490 15 C 5.305062 4.659045 2.637262 2.485764 1.343470 16 H 5.560852 3.720088 4.923817 2.140377 2.770468 17 H 6.003079 4.925782 3.717352 2.770894 2.141224 18 H 4.766653 2.441444 5.614523 2.137258 3.486659 19 H 5.935737 5.613646 2.435106 3.486126 2.136558 11 12 13 14 15 11 O 0.000000 12 O 2.622634 0.000000 13 S 1.407036 1.408203 0.000000 14 C 4.532753 4.835056 4.097120 0.000000 15 C 4.129131 5.786130 4.633557 2.941569 0.000000 16 H 4.935723 5.625121 4.707246 1.080038 2.698336 17 H 4.685252 6.232737 5.052682 2.699514 1.080110 18 H 5.125333 4.913303 4.417082 1.079542 4.021047 19 H 4.481978 6.444886 5.245783 4.021889 1.080388 16 17 18 19 16 H 0.000000 17 H 2.079736 0.000000 18 H 1.799932 3.721619 0.000000 19 H 3.721780 1.801114 5.101346 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): 1.2986242 0.7155616 0.7003889 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 330.3464644278 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 0.000024 0.000002 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) = -0.128914505014E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.57D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.96D-09 Max=8.75D-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 -0.000074365 0.000008473 0.000069510 2 6 -0.000203007 -0.000003911 0.000223788 3 6 -0.000128764 0.000004434 0.000123716 4 1 -0.000009902 0.000000554 0.000009126 5 6 -0.000195828 -0.000014345 0.000212076 6 1 -0.000021832 -0.000002273 0.000021065 7 1 -0.000022726 -0.000002597 0.000023605 8 1 -0.000001068 0.000003598 0.000001776 9 6 -0.000126131 0.000006153 0.000146087 10 6 -0.000091621 0.000011289 0.000092874 11 8 0.000451095 -0.000076385 -0.000377596 12 8 -0.000076907 0.000036175 -0.000053359 13 16 0.000693477 -0.000001209 -0.000710651 14 6 -0.000091784 0.000006858 0.000110931 15 6 -0.000078383 0.000018630 0.000076614 16 1 0.000000499 0.000000741 0.000006229 17 1 -0.000007793 0.000001378 0.000008563 18 1 -0.000010657 -0.000000342 0.000011826 19 1 -0.000004304 0.000002779 0.000003821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710651 RMS 0.000170414 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 = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017174432 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 11.82521 # 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 -1.190599 -1.659098 0.551021 2 6 0 -0.175716 0.784311 1.560898 3 6 0 -0.167590 -1.650965 1.426924 4 1 0 0.304399 -2.569507 1.772129 5 6 0 0.351990 -0.392766 1.949239 6 1 0 1.178986 -0.447855 2.657285 7 1 0 0.201633 1.731085 1.948754 8 1 0 -1.585724 -2.591524 0.145617 9 6 0 -1.293232 0.865774 0.604230 10 6 0 -1.830783 -0.418209 0.079575 11 8 0 1.157103 -0.736844 -1.834776 12 8 0 2.809299 0.639497 -0.332845 13 16 0 1.702472 0.371248 -1.160882 14 6 0 -1.780711 2.062740 0.236919 15 6 0 -2.853391 -0.476492 -0.789793 16 1 0 -2.597793 2.189074 -0.457975 17 1 0 -3.365495 0.393605 -1.173596 18 1 0 -1.400576 3.000280 0.613658 19 1 0 -3.246612 -1.403550 -1.181150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831975 0.000000 3 C 1.346782 2.438972 0.000000 4 H 2.134238 3.394588 1.088880 0.000000 5 C 2.436841 1.347142 1.458027 2.184453 0.000000 6 H 3.393876 2.134366 2.185070 2.459637 1.090086 7 H 3.922411 1.090507 3.441932 4.305444 2.129166 8 H 1.090823 3.922678 2.130142 2.493711 3.441268 9 C 2.527517 1.473326 2.877129 3.964539 2.469763 10 C 1.473737 2.525791 2.470071 3.471574 2.874159 11 O 3.471929 3.952331 3.637185 4.134673 3.883989 12 O 4.697227 3.538014 4.147875 4.582918 3.508823 13 S 3.927184 3.332611 3.779314 4.382373 3.475682 14 C 3.781397 2.441988 4.220175 5.306813 3.675590 15 C 2.441560 3.779592 3.675153 4.573379 4.217081 16 H 4.219798 3.451907 4.919821 6.003347 4.600196 17 H 3.452256 4.219573 4.601041 5.561066 4.918351 18 H 4.664528 2.703343 4.880137 5.938984 4.045742 19 H 2.700539 4.662185 4.042727 4.763506 4.875547 6 7 8 9 10 6 H 0.000000 7 H 2.490987 0.000000 8 H 4.306672 5.013073 0.000000 9 C 3.471674 2.188865 3.499827 0.000000 10 C 3.962851 3.499144 2.188084 1.487561 0.000000 11 O 4.501401 4.617218 3.858095 3.810679 3.562827 12 O 3.575070 3.632792 5.475824 4.214269 4.776944 13 S 3.939970 3.710998 4.614888 3.512038 3.826992 14 C 4.573955 2.640087 4.659241 1.343607 2.486437 15 C 5.305020 4.658992 2.637296 2.485775 1.343475 16 H 5.560783 3.720065 4.923690 2.140393 2.770413 17 H 6.003001 4.925680 3.717379 2.770900 2.141220 18 H 4.766570 2.441395 5.614412 2.137225 3.486602 19 H 5.935728 5.613611 2.435188 3.486131 2.136562 11 12 13 14 15 11 O 0.000000 12 O 2.622949 0.000000 13 S 1.406921 1.408072 0.000000 14 C 4.556352 4.839260 4.116741 0.000000 15 C 4.152570 5.789671 4.648898 2.941510 0.000000 16 H 4.955384 5.626144 4.721319 1.080029 2.698273 17 H 4.708394 6.236618 5.068033 2.699464 1.080105 18 H 5.148073 4.918557 4.437309 1.079545 4.020982 19 H 4.501604 6.447303 5.257732 4.021810 1.080379 16 17 18 19 16 H 0.000000 17 H 2.079709 0.000000 18 H 1.799940 3.721551 0.000000 19 H 3.721680 1.801099 5.101266 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): 1.2937202 0.7105584 0.6953019 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 329.9535478882 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 0.000025 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) = -0.129747671559E-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=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.14D-09 Max=9.48D-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 -0.000058386 0.000011476 0.000055575 2 6 -0.000196092 -0.000001368 0.000215743 3 6 -0.000112830 0.000009053 0.000108622 4 1 -0.000008154 0.000001239 0.000007543 5 6 -0.000185775 -0.000011890 0.000200775 6 1 -0.000021422 -0.000002198 0.000019818 7 1 -0.000022893 -0.000003188 0.000022809 8 1 0.000001013 0.000004809 0.000000654 9 6 -0.000118991 0.000008357 0.000139696 10 6 -0.000082372 0.000013173 0.000085395 11 8 0.000428573 -0.000079041 -0.000353340 12 8 -0.000084810 0.000031323 -0.000057999 13 16 0.000643694 -0.000014845 -0.000654625 14 6 -0.000087185 0.000008883 0.000106011 15 6 -0.000073749 0.000019570 0.000073357 16 1 0.000001317 0.000000824 0.000006269 17 1 -0.000007706 0.000001105 0.000008825 18 1 -0.000010530 -0.000000354 0.000011346 19 1 -0.000003702 0.000003073 0.000003528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654625 RMS 0.000159012 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 = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018512456 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 12.12843 # 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 -1.193489 -1.658426 0.553408 2 6 0 -0.185566 0.784205 1.572209 3 6 0 -0.172986 -1.650676 1.432214 4 1 0 0.299753 -2.569257 1.776313 5 6 0 0.342713 -0.392919 1.959485 6 1 0 1.167342 -0.448433 2.670197 7 1 0 0.189082 1.730673 1.963346 8 1 0 -1.585833 -2.590503 0.144544 9 6 0 -1.299302 0.866168 0.611210 10 6 0 -1.834867 -0.417501 0.083759 11 8 0 1.173194 -0.740081 -1.848304 12 8 0 2.808951 0.641558 -0.332809 13 16 0 1.713118 0.370427 -1.174213 14 6 0 -1.785112 2.063326 0.242317 15 6 0 -2.857116 -0.475465 -0.786058 16 1 0 -2.599186 2.190060 -0.456012 17 1 0 -3.370388 0.394681 -1.168174 18 1 0 -1.406431 3.000651 0.621063 19 1 0 -3.249021 -1.402276 -1.179290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.832015 0.000000 3 C 1.346769 2.438935 0.000000 4 H 2.134217 3.394540 1.088888 0.000000 5 C 2.436899 1.347101 1.458052 2.184456 0.000000 6 H 3.393877 2.134323 2.185056 2.459601 1.090049 7 H 3.922425 1.090483 3.441906 4.305419 2.129145 8 H 1.090812 3.922707 2.130143 2.493703 3.441320 9 C 2.527472 1.473310 2.877003 3.964416 2.469688 10 C 1.473713 2.525821 2.470000 3.471512 2.874162 11 O 3.494677 3.983664 3.661036 4.152907 3.912733 12 O 4.700515 3.551982 4.154708 4.588443 3.522369 13 S 3.943258 3.364379 3.799435 4.398289 3.504393 14 C 3.781301 2.441989 4.220027 5.306660 3.675520 15 C 2.441561 3.779598 3.675107 4.573350 4.217075 16 H 4.219687 3.451908 4.919665 6.003185 4.600128 17 H 3.452243 4.219539 4.600966 5.561013 4.918301 18 H 4.664431 2.703298 4.879979 5.938817 4.045639 19 H 2.700568 4.662210 4.042729 4.763532 4.875579 6 7 8 9 10 6 H 0.000000 7 H 2.491010 0.000000 8 H 4.306665 5.013076 0.000000 9 C 3.471590 2.188819 3.499779 0.000000 10 C 3.962812 3.499125 2.188070 1.487562 0.000000 11 O 4.527907 4.647771 3.873982 3.839594 3.589618 12 O 3.591797 3.649961 5.476150 4.221300 4.781233 13 S 3.968361 3.743959 4.624858 3.536689 3.845975 14 C 4.573896 2.640085 4.659120 1.343608 2.486387 15 C 5.304968 4.658926 2.637341 2.485783 1.343478 16 H 5.560716 3.720050 4.923549 2.140409 2.770363 17 H 6.002910 4.925558 3.717417 2.770903 2.141215 18 H 4.766491 2.441358 5.614290 2.137192 3.486548 19 H 5.935709 5.613563 2.435286 3.486135 2.136564 11 12 13 14 15 11 O 0.000000 12 O 2.623233 0.000000 13 S 1.406820 1.407950 0.000000 14 C 4.580541 4.843306 4.136433 0.000000 15 C 4.176336 5.792883 4.664036 2.941463 0.000000 16 H 4.975445 5.626810 4.735277 1.080019 2.698236 17 H 4.732272 6.240434 5.083567 2.699436 1.080099 18 H 5.171587 4.923884 4.457878 1.079549 4.020927 19 H 4.521291 6.449250 5.269282 4.021740 1.080371 16 17 18 19 16 H 0.000000 17 H 2.079738 0.000000 18 H 1.799948 3.721501 0.000000 19 H 3.721599 1.801086 5.101194 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): 1.2889393 0.7056537 0.6902816 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 329.5668822327 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000457 0.000047 0.000504 Rot= 1.000000 -0.000043 0.000025 -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) = -0.130527256223E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.34D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.89D-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 -0.000044522 0.000014189 0.000043420 2 6 -0.000188093 0.000000757 0.000206295 3 6 -0.000098123 0.000013321 0.000094666 4 1 -0.000006600 0.000001952 0.000006119 5 6 -0.000175284 -0.000009869 0.000188484 6 1 -0.000020893 -0.000002168 0.000018406 7 1 -0.000022864 -0.000003870 0.000021740 8 1 0.000002802 0.000006066 -0.000000155 9 6 -0.000111842 0.000010188 0.000132966 10 6 -0.000073939 0.000014695 0.000078401 11 8 0.000408321 -0.000079975 -0.000330795 12 8 -0.000090596 0.000027251 -0.000062054 13 16 0.000592977 -0.000028138 -0.000598299 14 6 -0.000082814 0.000010666 0.000101170 15 6 -0.000069460 0.000020321 0.000070125 16 1 0.000001997 0.000000900 0.000006371 17 1 -0.000007513 0.000000746 0.000009029 18 1 -0.000010368 -0.000000398 0.000010821 19 1 -0.000003187 0.000003365 0.000003289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598299 RMS 0.000147772 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 = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019907033 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 12.43165 # 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 -1.195885 -1.657572 0.555321 2 6 0 -0.195644 0.784216 1.583777 3 6 0 -0.177987 -1.650208 1.437131 4 1 0 0.295741 -2.568797 1.779872 5 6 0 0.333402 -0.392934 1.969794 6 1 0 1.155517 -0.448883 2.683324 7 1 0 0.175995 1.730351 1.978512 8 1 0 -1.585113 -2.589264 0.142648 9 6 0 -1.305437 0.866694 0.618292 10 6 0 -1.838819 -0.416655 0.087852 11 8 0 1.189593 -0.743643 -1.861949 12 8 0 2.808312 0.643617 -0.332914 13 16 0 1.723518 0.369315 -1.187304 14 6 0 -1.789587 2.064043 0.247841 15 6 0 -2.860867 -0.474331 -0.782223 16 1 0 -2.600512 2.191184 -0.454053 17 1 0 -3.375598 0.395827 -1.162331 18 1 0 -1.412498 3.001144 0.628736 19 1 0 -3.251315 -1.400889 -1.177475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.832053 0.000000 3 C 1.346758 2.438900 0.000000 4 H 2.134198 3.394496 1.088896 0.000000 5 C 2.436957 1.347064 1.458076 2.184460 0.000000 6 H 3.393878 2.134285 2.185042 2.459568 1.090013 7 H 3.922441 1.090460 3.441885 4.305400 2.129130 8 H 1.090802 3.922734 2.130145 2.493699 3.441370 9 C 2.527426 1.473297 2.876879 3.964295 2.469618 10 C 1.473691 2.525847 2.469932 3.471453 2.874162 11 O 3.516954 4.015751 3.684571 4.170493 3.941866 12 O 4.702980 3.566121 4.160850 4.593090 3.535828 13 S 3.958273 3.396206 3.818620 4.413069 3.532805 14 C 3.781196 2.441994 4.219873 5.306497 3.675451 15 C 2.441567 3.779591 3.675059 4.573324 4.217058 16 H 4.219565 3.451912 4.919501 6.003009 4.600060 17 H 3.452235 4.219486 4.600888 5.560960 4.918235 18 H 4.664327 2.703259 4.879815 5.938639 4.045538 19 H 2.700604 4.662223 4.042731 4.763561 4.875600 6 7 8 9 10 6 H 0.000000 7 H 2.491041 0.000000 8 H 4.306660 5.013080 0.000000 9 C 3.471511 2.188776 3.499729 0.000000 10 C 3.962771 3.499100 2.188058 1.487564 0.000000 11 O 4.554948 4.679441 3.888922 3.869102 3.616617 12 O 3.608737 3.667802 5.475387 4.228177 4.785085 13 S 3.996728 3.777518 4.633466 3.561198 3.864455 14 C 4.573840 2.640092 4.658985 1.343607 2.486339 15 C 5.304903 4.658842 2.637400 2.485790 1.343480 16 H 5.560651 3.720044 4.923390 2.140425 2.770318 17 H 6.002799 4.925410 3.717469 2.770903 2.141209 18 H 4.766416 2.441336 5.614156 2.137159 3.486497 19 H 5.935676 5.613499 2.435403 3.486138 2.136566 11 12 13 14 15 11 O 0.000000 12 O 2.623488 0.000000 13 S 1.406733 1.407836 0.000000 14 C 4.605413 4.847222 4.156158 0.000000 15 C 4.200543 5.795797 4.678933 2.941431 0.000000 16 H 4.996026 5.627167 4.749116 1.080009 2.698230 17 H 4.756976 6.244203 5.099246 2.699437 1.080095 18 H 5.195943 4.929294 4.478742 1.079554 4.020884 19 H 4.541161 6.450765 5.280406 4.021682 1.080363 16 17 18 19 16 H 0.000000 17 H 2.079837 0.000000 18 H 1.799957 3.721473 0.000000 19 H 3.721541 1.801073 5.101132 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): 1.2842981 0.7008435 0.6853297 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 329.1863720321 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 0.000025 -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) = -0.131254464992E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-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 -0.000032627 0.000016631 0.000032847 2 6 -0.000179130 0.000002488 0.000195665 3 6 -0.000084546 0.000017230 0.000081751 4 1 -0.000005223 0.000002683 0.000004837 5 6 -0.000164398 -0.000008215 0.000175330 6 1 -0.000020238 -0.000002173 0.000016861 7 1 -0.000022645 -0.000004618 0.000020442 8 1 0.000004308 0.000007333 -0.000000696 9 6 -0.000104725 0.000011657 0.000125946 10 6 -0.000066268 0.000015878 0.000071843 11 8 0.000390038 -0.000079187 -0.000309326 12 8 -0.000094289 0.000023805 -0.000065439 13 16 0.000541497 -0.000041088 -0.000542396 14 6 -0.000078674 0.000012214 0.000096407 15 6 -0.000065469 0.000020894 0.000066893 16 1 0.000002534 0.000000973 0.000006506 17 1 -0.000007221 0.000000311 0.000009173 18 1 -0.000010173 -0.000000466 0.000010260 19 1 -0.000002752 0.000003649 0.000003095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542396 RMS 0.000136722 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 = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021372916 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 12.73487 # 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 -1.197811 -1.656528 0.556779 2 6 0 -0.205918 0.784341 1.595550 3 6 0 -0.182595 -1.649555 1.441662 4 1 0 0.292356 -2.568118 1.782803 5 6 0 0.324090 -0.392814 1.980111 6 1 0 1.143566 -0.449210 2.696583 7 1 0 0.162423 1.730114 1.994173 8 1 0 -1.583618 -2.587797 0.139982 9 6 0 -1.311634 0.867353 0.625464 10 6 0 -1.842652 -0.415667 0.091859 11 8 0 1.206386 -0.747530 -1.875761 12 8 0 2.807399 0.645689 -0.333176 13 16 0 1.733625 0.367895 -1.200090 14 6 0 -1.794152 2.064893 0.253506 15 6 0 -2.864658 -0.473089 -0.778284 16 1 0 -2.601815 2.192450 -0.452050 17 1 0 -3.381129 0.397041 -1.156076 18 1 0 -1.418783 3.001763 0.636678 19 1 0 -3.253521 -1.399386 -1.175686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.832091 0.000000 3 C 1.346748 2.438868 0.000000 4 H 2.134181 3.394455 1.088905 0.000000 5 C 2.437012 1.347030 1.458100 2.184465 0.000000 6 H 3.393879 2.134251 2.185029 2.459537 1.089978 7 H 3.922458 1.090440 3.441869 4.305387 2.129121 8 H 1.090793 3.922761 2.130149 2.493697 3.441420 9 C 2.527379 1.473285 2.876758 3.964175 2.469551 10 C 1.473671 2.525868 2.469866 3.471397 2.874159 11 O 3.538882 4.048609 3.707858 4.187492 3.971400 12 O 4.704671 3.580403 4.166324 4.596886 3.549170 13 S 3.972178 3.427953 3.836777 4.426634 3.560779 14 C 3.781080 2.442004 4.219710 5.306322 3.675383 15 C 2.441578 3.779567 3.675010 4.573298 4.217026 16 H 4.219430 3.451921 4.919326 6.002816 4.599991 17 H 3.452231 4.219410 4.600807 5.560906 4.918149 18 H 4.664213 2.703227 4.879643 5.938449 4.045438 19 H 2.700648 4.662221 4.042732 4.763595 4.875607 6 7 8 9 10 6 H 0.000000 7 H 2.491079 0.000000 8 H 4.306656 5.013086 0.000000 9 C 3.471437 2.188736 3.499675 0.000000 10 C 3.962727 3.499071 2.188050 1.487567 0.000000 11 O 4.582496 4.712215 3.903066 3.899282 3.643940 12 O 3.625822 3.686249 5.473604 4.234922 4.788539 13 S 4.024909 3.811513 4.640691 3.585486 3.882379 14 C 4.573786 2.640111 4.658834 1.343606 2.486294 15 C 5.304821 4.658738 2.637474 2.485795 1.343482 16 H 5.560587 3.720049 4.923209 2.140440 2.770278 17 H 6.002664 4.925232 3.717536 2.770900 2.141203 18 H 4.766346 2.441331 5.614005 2.137127 3.486448 19 H 5.935627 5.613416 2.435545 3.486140 2.136568 11 12 13 14 15 11 O 0.000000 12 O 2.623714 0.000000 13 S 1.406658 1.407729 0.000000 14 C 4.631061 4.851042 4.175877 0.000000 15 C 4.225301 5.798450 4.693547 2.941415 0.000000 16 H 5.017252 5.627272 4.762835 1.079999 2.698261 17 H 4.782602 6.247949 5.115027 2.699471 1.080090 18 H 5.221213 4.934807 4.499850 1.079560 4.020854 19 H 4.561336 6.451892 5.291078 4.021638 1.080356 16 17 18 19 16 H 0.000000 17 H 2.080018 0.000000 18 H 1.799967 3.721471 0.000000 19 H 3.721512 1.801061 5.101082 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): 1.2798140 0.6961233 0.6804482 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 328.8119540818 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000449 0.000072 0.000503 Rot= 1.000000 -0.000051 0.000024 -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) = -0.131930513822E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.82D-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 -0.000022559 0.000018815 0.000023674 2 6 -0.000169370 0.000003847 0.000184113 3 6 -0.000072006 0.000020776 0.000069811 4 1 -0.000004013 0.000003426 0.000003685 5 6 -0.000153215 -0.000006868 0.000161507 6 1 -0.000019460 -0.000002204 0.000015224 7 1 -0.000022251 -0.000005414 0.000018960 8 1 0.000005545 0.000008583 -0.000001011 9 6 -0.000097691 0.000012780 0.000118708 10 6 -0.000059314 0.000016739 0.000065681 11 8 0.000373450 -0.000076636 -0.000288380 12 8 -0.000095957 0.000020869 -0.000068047 13 16 0.000489599 -0.000053776 -0.000487832 14 6 -0.000074772 0.000013552 0.000091727 15 6 -0.000061738 0.000021293 0.000063652 16 1 0.000002927 0.000001043 0.000006660 17 1 -0.000006840 -0.000000187 0.000009264 18 1 -0.000009948 -0.000000559 0.000009672 19 1 -0.000002385 0.000003921 0.000002934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489599 RMS 0.000125931 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 = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022930352 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 13.03809 # 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 -1.199292 -1.655286 0.557797 2 6 0 -0.216355 0.784581 1.607479 3 6 0 -0.186805 -1.648711 1.445792 4 1 0 0.289597 -2.567214 1.785097 5 6 0 0.314812 -0.392557 1.990382 6 1 0 1.131551 -0.449417 2.709884 7 1 0 0.148419 1.729956 2.010251 8 1 0 -1.581400 -2.586089 0.136598 9 6 0 -1.317898 0.868147 0.632718 10 6 0 -1.846383 -0.414533 0.095785 11 8 0 1.223654 -0.751743 -1.889779 12 8 0 2.806235 0.647787 -0.333609 13 16 0 1.743391 0.366153 -1.212508 14 6 0 -1.798827 2.065878 0.259327 15 6 0 -2.868506 -0.471736 -0.774236 16 1 0 -2.603140 2.193863 -0.449954 17 1 0 -3.386987 0.398325 -1.149413 18 1 0 -1.425296 3.002507 0.644895 19 1 0 -3.255664 -1.397764 -1.173906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.832127 0.000000 3 C 1.346739 2.438837 0.000000 4 H 2.134167 3.394417 1.088915 0.000000 5 C 2.437067 1.346999 1.458123 2.184471 0.000000 6 H 3.393881 2.134221 2.185017 2.459509 1.089944 7 H 3.922475 1.090422 3.441858 4.305380 2.129118 8 H 1.090784 3.922787 2.130155 2.493699 3.441471 9 C 2.527330 1.473275 2.876637 3.964055 2.469488 10 C 1.473652 2.525882 2.469800 3.471343 2.874151 11 O 3.560573 4.082245 3.730949 4.203939 4.001331 12 O 4.705635 3.594800 4.171147 4.599850 3.562364 13 S 3.984919 3.459482 3.853816 4.438896 3.588172 14 C 3.780951 2.442018 4.219537 5.306132 3.675313 15 C 2.441594 3.779524 3.674958 4.573273 4.216977 16 H 4.219277 3.451934 4.919136 6.002602 4.599918 17 H 3.452231 4.219307 4.600719 5.560849 4.918041 18 H 4.664087 2.703202 4.879460 5.938242 4.045340 19 H 2.700700 4.662202 4.042733 4.763632 4.875598 6 7 8 9 10 6 H 0.000000 7 H 2.491125 0.000000 8 H 4.306654 5.013093 0.000000 9 C 3.471368 2.188698 3.499617 0.000000 10 C 3.962678 3.499035 2.188045 1.487569 0.000000 11 O 4.610508 4.746071 3.916549 3.930205 3.671689 12 O 3.642976 3.705234 5.470868 4.241558 4.791634 13 S 4.052736 3.845787 4.646510 3.609480 3.899689 14 C 4.573735 2.640142 4.658662 1.343604 2.486251 15 C 5.304719 4.658611 2.637565 2.485798 1.343482 16 H 5.560523 3.720067 4.923001 2.140455 2.770242 17 H 6.002502 4.925020 3.717620 2.770894 2.141196 18 H 4.766280 2.441345 5.613835 2.137095 3.486402 19 H 5.935557 5.613312 2.435713 3.486141 2.136570 11 12 13 14 15 11 O 0.000000 12 O 2.623912 0.000000 13 S 1.406596 1.407629 0.000000 14 C 4.657578 4.854807 4.195554 0.000000 15 C 4.250719 5.800877 4.707838 2.941420 0.000000 16 H 5.039250 5.627186 4.776437 1.079990 2.698332 17 H 4.809242 6.251702 5.130867 2.699543 1.080087 18 H 5.247466 4.940448 4.521160 1.079566 4.020840 19 H 4.581932 6.452674 5.301268 4.021609 1.080349 16 17 18 19 16 H 0.000000 17 H 2.080293 0.000000 18 H 1.799977 3.721497 0.000000 19 H 3.721515 1.801049 5.101046 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): 1.2755055 0.6914898 0.6756400 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 328.4436477730 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000446 0.000084 0.000502 Rot= 1.000000 -0.000055 0.000023 -0.000008 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) = -0.132556814752E-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=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.81D-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 -0.000014167 0.000020756 0.000015723 2 6 -0.000158985 0.000004845 0.000171933 3 6 -0.000060457 0.000023959 0.000058823 4 1 -0.000002957 0.000004176 0.000002645 5 6 -0.000141875 -0.000005764 0.000147239 6 1 -0.000018567 -0.000002251 0.000013537 7 1 -0.000021709 -0.000006237 0.000017350 8 1 0.000006528 0.000009793 -0.000001145 9 6 -0.000090833 0.000013571 0.000111353 10 6 -0.000053027 0.000017293 0.000059886 11 8 0.000358311 -0.000072235 -0.000267456 12 8 -0.000095766 0.000018311 -0.000069809 13 16 0.000437821 -0.000066307 -0.000435610 14 6 -0.000071102 0.000014678 0.000087144 15 6 -0.000058233 0.000021534 0.000060403 16 1 0.000003181 0.000001114 0.000006801 17 1 -0.000006383 -0.000000747 0.000009313 18 1 -0.000009708 -0.000000672 0.000009075 19 1 -0.000002074 0.000004181 0.000002796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437821 RMS 0.000115503 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 = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024630239 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 13.34131 # 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 -1.200348 -1.653839 0.558386 2 6 0 -0.226926 0.784933 1.619512 3 6 0 -0.190613 -1.647671 1.449499 4 1 0 0.287468 -2.566076 1.786734 5 6 0 0.305607 -0.392163 2.000546 6 1 0 1.119536 -0.449506 2.723138 7 1 0 0.134036 1.729873 2.026673 8 1 0 -1.578510 -2.584129 0.132539 9 6 0 -1.324229 0.869080 0.640043 10 6 0 -1.850025 -0.413247 0.099632 11 8 0 1.241470 -0.756283 -1.904021 12 8 0 2.804844 0.649922 -0.334225 13 16 0 1.752768 0.364072 -1.224500 14 6 0 -1.803636 2.067001 0.265321 15 6 0 -2.872426 -0.470270 -0.770073 16 1 0 -2.604538 2.195428 -0.447715 17 1 0 -3.393179 0.399677 -1.142348 18 1 0 -1.432049 3.003380 0.653393 19 1 0 -3.257769 -1.396017 -1.172122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.832163 0.000000 3 C 1.346732 2.438808 0.000000 4 H 2.134154 3.394381 1.088925 0.000000 5 C 2.437120 1.346971 1.458146 2.184478 0.000000 6 H 3.393882 2.134195 2.185005 2.459483 1.089912 7 H 3.922494 1.090407 3.441851 4.305380 2.129121 8 H 1.090776 3.922811 2.130163 2.493705 3.441521 9 C 2.527278 1.473267 2.876515 3.963933 2.469426 10 C 1.473636 2.525890 2.469735 3.471291 2.874138 11 O 3.582113 4.116651 3.753869 4.219851 4.031633 12 O 4.705915 3.609285 4.175328 4.601988 3.575371 13 S 3.996442 3.490661 3.869639 4.449764 3.614842 14 C 3.780806 2.442038 4.219350 5.305924 3.675242 15 C 2.441615 3.779461 3.674901 4.573248 4.216910 16 H 4.219104 3.451951 4.918929 6.002365 4.599843 17 H 3.452235 4.219177 4.600623 5.560790 4.917907 18 H 4.663946 2.703186 4.879265 5.938017 4.045242 19 H 2.700761 4.662164 4.042731 4.763673 4.875571 6 7 8 9 10 6 H 0.000000 7 H 2.491178 0.000000 8 H 4.306655 5.013101 0.000000 9 C 3.471302 2.188663 3.499553 0.000000 10 C 3.962624 3.498993 2.188043 1.487571 0.000000 11 O 4.638920 4.780978 3.929489 3.961928 3.699951 12 O 3.660119 3.724695 5.467243 4.248113 4.794410 13 S 4.080041 3.880185 4.650899 3.633106 3.916334 14 C 4.573687 2.640188 4.658468 1.343601 2.486210 15 C 5.304594 4.658459 2.637674 2.485800 1.343482 16 H 5.560460 3.720097 4.922763 2.140469 2.770211 17 H 6.002307 4.924770 3.717722 2.770886 2.141188 18 H 4.766220 2.441381 5.613644 2.137063 3.486359 19 H 5.935464 5.613183 2.435911 3.486142 2.136572 11 12 13 14 15 11 O 0.000000 12 O 2.624083 0.000000 13 S 1.406546 1.407537 0.000000 14 C 4.685045 4.858565 4.215157 0.000000 15 C 4.276890 5.803119 4.721764 2.941445 0.000000 16 H 5.062135 5.626978 4.789925 1.079980 2.698449 17 H 4.836978 6.255491 5.146726 2.699657 1.080083 18 H 5.274764 4.946253 4.542630 1.079575 4.020844 19 H 4.603052 6.453155 5.310946 4.021597 1.080343 16 17 18 19 16 H 0.000000 17 H 2.080671 0.000000 18 H 1.799987 3.721556 0.000000 19 H 3.721553 1.801039 5.101025 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): 1.2713923 0.6869404 0.6709082 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 328.0815880010 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000442 0.000097 0.000499 Rot= 1.000000 -0.000060 0.000022 -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) = -0.133135085721E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007298 0.000022473 0.000008840 2 6 -0.000148201 0.000005491 0.000159422 3 6 -0.000049844 0.000026781 0.000048746 4 1 -0.000002051 0.000004933 0.000001715 5 6 -0.000130539 -0.000004841 0.000132782 6 1 -0.000017572 -0.000002309 0.000011844 7 1 -0.000021032 -0.000007082 0.000015654 8 1 0.000007274 0.000010942 -0.000001131 9 6 -0.000084189 0.000014046 0.000103970 10 6 -0.000047371 0.000017561 0.000054450 11 8 0.000344389 -0.000065923 -0.000246183 12 8 -0.000093927 0.000016078 -0.000070685 13 16 0.000386799 -0.000078838 -0.000386667 14 6 -0.000067695 0.000015614 0.000082697 15 6 -0.000054926 0.000021625 0.000057154 16 1 0.000003297 0.000001184 0.000006928 17 1 -0.000005847 -0.000001356 0.000009318 18 1 -0.000009446 -0.000000805 0.000008466 19 1 -0.000001820 0.000004427 0.000002679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386799 RMS 0.000105555 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026557466 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.64452 # 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 -1.201002 -1.652177 0.558554 2 6 0 -0.237595 0.785396 1.631598 3 6 0 -0.194009 -1.646428 1.452756 4 1 0 0.285976 -2.564695 1.787692 5 6 0 0.296516 -0.391631 2.010542 6 1 0 1.107593 -0.449479 2.736246 7 1 0 0.119327 1.729860 2.043364 8 1 0 -1.574997 -2.581904 0.127844 9 6 0 -1.330631 0.870152 0.647430 10 6 0 -1.853593 -0.411807 0.103401 11 8 0 1.259895 -0.761154 -1.918492 12 8 0 2.803249 0.652101 -0.335036 13 16 0 1.761712 0.361639 -1.236010 14 6 0 -1.808603 2.068266 0.271506 15 6 0 -2.876433 -0.468688 -0.765794 16 1 0 -2.606063 2.197150 -0.445280 17 1 0 -3.399709 0.401098 -1.134887 18 1 0 -1.439060 3.004380 0.662184 19 1 0 -3.259859 -1.394143 -1.170325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.832197 0.000000 3 C 1.346725 2.438781 0.000000 4 H 2.134144 3.394348 1.088936 0.000000 5 C 2.437172 1.346947 1.458168 2.184486 0.000000 6 H 3.393883 2.134173 2.184995 2.459461 1.089881 7 H 3.922513 1.090393 3.441848 4.305385 2.129130 8 H 1.090768 3.922835 2.130174 2.493715 3.441571 9 C 2.527222 1.473260 2.876393 3.963810 2.469367 10 C 1.473621 2.525892 2.469670 3.471241 2.874119 11 O 3.603567 4.151799 3.776620 4.235218 4.062260 12 O 4.705553 3.623831 4.178874 4.603304 3.588151 13 S 4.006693 3.521360 3.884152 4.459148 3.640648 14 C 3.780644 2.442062 4.219148 5.305695 3.675168 15 C 2.441642 3.779375 3.674838 4.573223 4.216821 16 H 4.218910 3.451972 4.918703 6.002101 4.599762 17 H 3.452245 4.219015 4.600519 5.560725 4.917745 18 H 4.663790 2.703179 4.879055 5.937770 4.045143 19 H 2.700832 4.662107 4.042727 4.763717 4.875525 6 7 8 9 10 6 H 0.000000 7 H 2.491239 0.000000 8 H 4.306657 5.013109 0.000000 9 C 3.471241 2.188631 3.499483 0.000000 10 C 3.962564 3.498944 2.188044 1.487574 0.000000 11 O 4.667647 4.816882 3.941984 3.994489 3.728794 12 O 3.677160 3.744568 5.462791 4.254615 4.796906 13 S 4.106654 3.914556 4.653834 3.656298 3.932260 14 C 4.573640 2.640249 4.658250 1.343597 2.486170 15 C 5.304443 4.658279 2.637804 2.485799 1.343480 16 H 5.560395 3.720143 4.922492 2.140483 2.770183 17 H 6.002077 4.924480 3.717844 2.770875 2.141179 18 H 4.766164 2.441441 5.613428 2.137032 3.486317 19 H 5.935346 5.613028 2.436140 3.486142 2.136573 11 12 13 14 15 11 O 0.000000 12 O 2.624226 0.000000 13 S 1.406508 1.407452 0.000000 14 C 4.713533 4.862365 4.234658 0.000000 15 C 4.303889 5.805214 4.735286 2.941493 0.000000 16 H 5.086015 5.626721 4.803313 1.079971 2.698614 17 H 4.865879 6.259349 5.162562 2.699816 1.080081 18 H 5.303159 4.952258 4.564227 1.079584 4.020866 19 H 4.624782 6.453379 5.320081 4.021603 1.080337 16 17 18 19 16 H 0.000000 17 H 2.081161 0.000000 18 H 1.799998 3.721650 0.000000 19 H 3.721628 1.801028 5.101019 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): 1.2674952 0.6824739 0.6662572 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 327.7260311954 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000440 0.000111 0.000496 Rot= 1.000000 -0.000064 0.000020 -0.000011 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) = -0.133667386129E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001813 0.000023976 0.000002877 2 6 -0.000137180 0.000005797 0.000146857 3 6 -0.000040155 0.000029246 0.000039604 4 1 -0.000001286 0.000005697 0.000000878 5 6 -0.000119375 -0.000004049 0.000118381 6 1 -0.000016494 -0.000002370 0.000010188 7 1 -0.000020249 -0.000007928 0.000013919 8 1 0.000007810 0.000012015 -0.000001017 9 6 -0.000077852 0.000014218 0.000096662 10 6 -0.000042300 0.000017561 0.000049358 11 8 0.000331426 -0.000057660 -0.000224264 12 8 -0.000090718 0.000014083 -0.000070664 13 16 0.000337279 -0.000091469 -0.000341866 14 6 -0.000064543 0.000016356 0.000078413 15 6 -0.000051798 0.000021582 0.000053922 16 1 0.000003285 0.000001258 0.000007007 17 1 -0.000005250 -0.000002016 0.000009296 18 1 -0.000009183 -0.000000955 0.000007874 19 1 -0.000001604 0.000004659 0.000002575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341866 RMS 0.000096211 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028868166 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.94773 # 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 -1.201270 -1.650294 0.558303 2 6 0 -0.248331 0.785969 1.643686 3 6 0 -0.196981 -1.644974 1.455535 4 1 0 0.285131 -2.563059 1.787941 5 6 0 0.287581 -0.390959 2.020306 6 1 0 1.095794 -0.449336 2.749113 7 1 0 0.104347 1.729911 2.060250 8 1 0 -1.570907 -2.579403 0.122546 9 6 0 -1.337107 0.871366 0.654870 10 6 0 -1.857099 -0.410207 0.107091 11 8 0 1.278973 -0.766354 -1.933170 12 8 0 2.801477 0.654331 -0.336047 13 16 0 1.770184 0.358841 -1.246994 14 6 0 -1.813757 2.069672 0.277903 15 6 0 -2.880538 -0.466987 -0.761400 16 1 0 -2.607774 2.199030 -0.442599 17 1 0 -3.406584 0.402586 -1.127036 18 1 0 -1.446351 3.005509 0.671279 19 1 0 -3.261955 -1.392137 -1.168506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.832230 0.000000 3 C 1.346718 2.438754 0.000000 4 H 2.134137 3.394317 1.088948 0.000000 5 C 2.437223 1.346924 1.458191 2.184496 0.000000 6 H 3.393884 2.134155 2.184985 2.459442 1.089851 7 H 3.922533 1.090382 3.441849 4.305395 2.129145 8 H 1.090761 3.922857 2.130186 2.493729 3.441622 9 C 2.527161 1.473256 2.876268 3.963683 2.469310 10 C 1.473607 2.525886 2.469604 3.471193 2.874094 11 O 3.624968 4.187632 3.799176 4.250004 4.093135 12 O 4.704587 3.638405 4.181784 4.603794 3.600653 13 S 4.015627 3.551460 3.897266 4.466958 3.665455 14 C 3.780464 2.442092 4.218930 5.305445 3.675091 15 C 2.441674 3.779266 3.674770 4.573196 4.216711 16 H 4.218690 3.451999 4.918455 6.001808 4.599676 17 H 3.452259 4.218820 4.600405 5.560656 4.917553 18 H 4.663617 2.703180 4.878829 5.937501 4.045045 19 H 2.700914 4.662028 4.042720 4.763765 4.875458 6 7 8 9 10 6 H 0.000000 7 H 2.491308 0.000000 8 H 4.306662 5.013119 0.000000 9 C 3.471183 2.188603 3.499405 0.000000 10 C 3.962498 3.498886 2.188049 1.487576 0.000000 11 O 4.696576 4.853708 3.954103 4.027896 3.758251 12 O 3.694001 3.764786 5.457571 4.261091 4.799160 13 S 4.132411 3.948760 4.655299 3.678998 3.947425 14 C 4.573594 2.640326 4.658005 1.343591 2.486132 15 C 5.304265 4.658069 2.637953 2.485797 1.343476 16 H 5.560331 3.720204 4.922185 2.140496 2.770160 17 H 6.001808 4.924146 3.717986 2.770862 2.141169 18 H 4.766114 2.441527 5.613187 2.137001 3.486279 19 H 5.935199 5.612846 2.436403 3.486142 2.136575 11 12 13 14 15 11 O 0.000000 12 O 2.624341 0.000000 13 S 1.406482 1.407374 0.000000 14 C 4.743086 4.866262 4.254044 0.000000 15 C 4.331766 5.807200 4.748370 2.941566 0.000000 16 H 5.110979 5.626494 4.816624 1.079962 2.698830 17 H 4.895990 6.263310 5.178343 2.700023 1.080079 18 H 5.332682 4.958506 4.585926 1.079594 4.020907 19 H 4.647186 6.453389 5.328650 4.021628 1.080332 16 17 18 19 16 H 0.000000 17 H 2.081769 0.000000 18 H 1.800010 3.721782 0.000000 19 H 3.721744 1.801019 5.101031 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): 1.2638358 0.6780900 0.6616910 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 327.3773689490 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 0.000018 -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) = -0.134156084555E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-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 0.000002429 0.000025290 -0.000002281 2 6 -0.000126126 0.000005761 0.000134491 3 6 -0.000031352 0.000031356 0.000031365 4 1 -0.000000660 0.000006464 0.000000133 5 6 -0.000108540 -0.000003331 0.000104256 6 1 -0.000015348 -0.000002424 0.000008603 7 1 -0.000019381 -0.000008769 0.000012191 8 1 0.000008146 0.000013001 -0.000000823 9 6 -0.000071861 0.000014112 0.000089512 10 6 -0.000037777 0.000017303 0.000044604 11 8 0.000319145 -0.000047496 -0.000201542 12 8 -0.000086496 0.000012300 -0.000069834 13 16 0.000290090 -0.000104269 -0.000301795 14 6 -0.000061666 0.000016917 0.000074337 15 6 -0.000048822 0.000021414 0.000050723 16 1 0.000003149 0.000001334 0.000007042 17 1 -0.000004592 -0.000002716 0.000009248 18 1 -0.000008913 -0.000001126 0.000007293 19 1 -0.000001425 0.000004878 0.000002478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319145 RMS 0.000087589 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 = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031817752 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 14.25093 # OF POINTS ALONG THE PATH = 69 # 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 -1.201171 -1.648180 0.557635 2 6 0 -0.259096 0.786651 1.655723 3 6 0 -0.199519 -1.643303 1.457805 4 1 0 0.284944 -2.561162 1.787449 5 6 0 0.278848 -0.390146 2.029774 6 1 0 1.084215 -0.449078 2.761636 7 1 0 0.089152 1.730020 2.077256 8 1 0 -1.566286 -2.576615 0.116675 9 6 0 -1.343662 0.872721 0.662352 10 6 0 -1.860557 -0.408445 0.110699 11 8 0 1.298723 -0.771881 -1.948012 12 8 0 2.799550 0.656619 -0.337258 13 16 0 1.778159 0.355667 -1.257416 14 6 0 -1.819131 2.071219 0.284531 15 6 0 -2.884754 -0.465167 -0.756894 16 1 0 -2.609733 2.201070 -0.439614 17 1 0 -3.413805 0.404138 -1.118806 18 1 0 -1.453945 3.006764 0.680695 19 1 0 -3.264074 -1.389998 -1.166665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.832262 0.000000 3 C 1.346713 2.438729 0.000000 4 H 2.134131 3.394287 1.088960 0.000000 5 C 2.437273 1.346904 1.458213 2.184506 0.000000 6 H 3.393886 2.134141 2.184977 2.459425 1.089822 7 H 3.922553 1.090372 3.441854 4.305411 2.129165 8 H 1.090754 3.922878 2.130200 2.493748 3.441673 9 C 2.527095 1.473253 2.876140 3.963552 2.469254 10 C 1.473596 2.525872 2.469537 3.471146 2.874063 11 O 3.646319 4.224066 3.821478 4.264147 4.124154 12 O 4.703053 3.652971 4.184054 4.603449 3.612823 13 S 4.023211 3.580857 3.908902 4.473118 3.689144 14 C 3.780264 2.442128 4.218695 5.305172 3.675011 15 C 2.441712 3.779134 3.674695 4.573168 4.216578 16 H 4.218445 3.452029 4.918184 6.001484 4.599584 17 H 3.452277 4.218592 4.600280 5.560582 4.917330 18 H 4.663427 2.703191 4.878587 5.937208 4.044946 19 H 2.701006 4.661927 4.042709 4.763816 4.875369 6 7 8 9 10 6 H 0.000000 7 H 2.491384 0.000000 8 H 4.306668 5.013129 0.000000 9 C 3.471129 2.188578 3.499320 0.000000 10 C 3.962424 3.498821 2.188057 1.487578 0.000000 11 O 4.725570 4.891355 3.965889 4.062132 3.788328 12 O 3.710537 3.785277 5.451641 4.267567 4.801211 13 S 4.157157 3.982666 4.655289 3.701165 3.961800 14 C 4.573551 2.640421 4.657733 1.343584 2.486095 15 C 5.304059 4.657830 2.638123 2.485794 1.343472 16 H 5.560264 3.720282 4.921841 2.140509 2.770141 17 H 6.001500 4.923768 3.718149 2.770846 2.141158 18 H 4.766070 2.441641 5.612919 2.136970 3.486242 19 H 5.935023 5.612634 2.436700 3.486141 2.136578 11 12 13 14 15 11 O 0.000000 12 O 2.624429 0.000000 13 S 1.406466 1.407304 0.000000 14 C 4.773728 4.870311 4.273314 0.000000 15 C 4.360541 5.809115 4.760993 2.941663 0.000000 16 H 5.137093 5.626379 4.829897 1.079953 2.699098 17 H 4.927324 6.267404 5.194040 2.700278 1.080077 18 H 5.363342 4.965041 4.607721 1.079606 4.020968 19 H 4.670298 6.453223 5.336637 4.021673 1.080327 16 17 18 19 16 H 0.000000 17 H 2.082499 0.000000 18 H 1.800022 3.721951 0.000000 19 H 3.721900 1.801009 5.101061 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): 1.2604361 0.6737895 0.6572139 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 327.0360985490 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\ENDO\TS_IRC_PM6.chk" B after Tr= -0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 0.000015 -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) = -0.134603777793E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-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=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-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 0.000005554 0.000026427 -0.000006740 2 6 -0.000115166 0.000005392 0.000122524 3 6 -0.000023426 0.000033118 0.000024034 4 1 -0.000000168 0.000007234 -0.000000530 5 6 -0.000098174 -0.000002639 0.000090608 6 1 -0.000014153 -0.000002465 0.000007122 7 1 -0.000018443 -0.000009589 0.000010504 8 1 0.000008309 0.000013885 -0.000000585 9 6 -0.000066274 0.000013750 0.000082593 10 6 -0.000033755 0.000016813 0.000040178 11 8 0.000307224 -0.000035665 -0.000178028 12 8 -0.000081624 0.000010673 -0.000068323 13 16 0.000246048 -0.000117093 -0.000266753 14 6 -0.000059055 0.000017293 0.000070496 15 6 -0.000045983 0.000021135 0.000047574 16 1 0.000002893 0.000001412 0.000007018 17 1 -0.000003886 -0.000003452 0.000009185 18 1 -0.000008648 -0.000001316 0.000006739 19 1 -0.000001273 0.000005086 0.000002385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307224 RMS 0.000079783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 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 27 Maximum DWI gradient std dev = 0.035712189 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 14.55413 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001412 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55413 2 -0.01986 -14.25093 3 -0.01981 -13.94773 4 -0.01975 -13.64452 5 -0.01970 -13.34131 6 -0.01963 -13.03809 7 -0.01957 -12.73487 8 -0.01949 -12.43165 9 -0.01942 -12.12843 10 -0.01933 -11.82521 11 -0.01924 -11.52199 12 -0.01915 -11.21877 13 -0.01905 -10.91556 14 -0.01894 -10.61234 15 -0.01883 -10.30913 16 -0.01871 -10.00592 17 -0.01858 -9.70270 18 -0.01844 -9.39949 19 -0.01829 -9.09627 20 -0.01812 -8.79304 21 -0.01795 -8.48982 22 -0.01775 -8.18659 23 -0.01755 -7.88336 24 -0.01732 -7.58013 25 -0.01707 -7.27690 26 -0.01680 -6.97368 27 -0.01650 -6.67046 28 -0.01618 -6.36725 29 -0.01582 -6.06404 30 -0.01544 -5.76083 31 -0.01501 -5.45763 32 -0.01455 -5.15443 33 -0.01405 -4.85122 34 -0.01349 -4.54801 35 -0.01289 -4.24479 36 -0.01222 -3.94157 37 -0.01150 -3.63834 38 -0.01071 -3.33511 39 -0.00985 -3.03187 40 -0.00891 -2.72864 41 -0.00791 -2.42541 42 -0.00683 -2.12218 43 -0.00569 -1.81896 44 -0.00451 -1.51576 45 -0.00330 -1.21257 46 -0.00214 -0.90940 47 -0.00109 -0.60625 48 -0.00031 -0.30314 49 0.00000 0.00000 50 -0.00040 0.30319 51 -0.00176 0.60635 52 -0.00421 0.90955 53 -0.00771 1.21276 54 -0.01202 1.51597 55 -0.01677 1.81916 56 -0.02155 2.12228 57 -0.02596 2.42524 58 -0.02969 2.72781 59 -0.03265 3.02992 60 -0.03490 3.33195 61 -0.03654 3.63370 62 -0.03770 3.93490 63 -0.03853 4.23653 64 -0.03914 4.53859 65 -0.03957 4.84046 66 -0.03989 5.14215 67 -0.04012 5.44404 68 -0.04028 5.74636 69 -0.04040 6.04906 70 -0.04048 6.35168 71 -0.04052 6.65057 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 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 -1.201171 -1.648180 0.557635 2 6 0 -0.259096 0.786651 1.655723 3 6 0 -0.199519 -1.643303 1.457805 4 1 0 0.284944 -2.561162 1.787449 5 6 0 0.278848 -0.390146 2.029774 6 1 0 1.084215 -0.449078 2.761636 7 1 0 0.089152 1.730020 2.077256 8 1 0 -1.566286 -2.576615 0.116675 9 6 0 -1.343662 0.872721 0.662352 10 6 0 -1.860557 -0.408445 0.110699 11 8 0 1.298723 -0.771881 -1.948012 12 8 0 2.799550 0.656619 -0.337258 13 16 0 1.778159 0.355667 -1.257416 14 6 0 -1.819131 2.071219 0.284531 15 6 0 -2.884754 -0.465167 -0.756894 16 1 0 -2.609733 2.201070 -0.439614 17 1 0 -3.413805 0.404138 -1.118806 18 1 0 -1.453945 3.006764 0.680695 19 1 0 -3.264074 -1.389998 -1.166665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.832262 0.000000 3 C 1.346713 2.438729 0.000000 4 H 2.134131 3.394287 1.088960 0.000000 5 C 2.437273 1.346904 1.458213 2.184506 0.000000 6 H 3.393886 2.134141 2.184977 2.459425 1.089822 7 H 3.922553 1.090372 3.441854 4.305411 2.129165 8 H 1.090754 3.922878 2.130200 2.493748 3.441673 9 C 2.527095 1.473253 2.876140 3.963552 2.469254 10 C 1.473596 2.525872 2.469537 3.471146 2.874063 11 O 3.646319 4.224066 3.821478 4.264147 4.124154 12 O 4.703053 3.652971 4.184054 4.603449 3.612823 13 S 4.023211 3.580857 3.908902 4.473118 3.689144 14 C 3.780264 2.442128 4.218695 5.305172 3.675011 15 C 2.441712 3.779134 3.674695 4.573168 4.216578 16 H 4.218445 3.452029 4.918184 6.001484 4.599584 17 H 3.452277 4.218592 4.600280 5.560582 4.917330 18 H 4.663427 2.703191 4.878587 5.937208 4.044946 19 H 2.701006 4.661927 4.042709 4.763816 4.875369 6 7 8 9 10 6 H 0.000000 7 H 2.491384 0.000000 8 H 4.306668 5.013129 0.000000 9 C 3.471129 2.188578 3.499320 0.000000 10 C 3.962424 3.498821 2.188057 1.487578 0.000000 11 O 4.725570 4.891355 3.965889 4.062132 3.788328 12 O 3.710537 3.785277 5.451641 4.267567 4.801211 13 S 4.157157 3.982666 4.655289 3.701165 3.961800 14 C 4.573551 2.640421 4.657733 1.343584 2.486095 15 C 5.304059 4.657830 2.638123 2.485794 1.343472 16 H 5.560264 3.720282 4.921841 2.140509 2.770141 17 H 6.001500 4.923768 3.718149 2.770846 2.141158 18 H 4.766070 2.441641 5.612919 2.136970 3.486242 19 H 5.935023 5.612634 2.436700 3.486141 2.136578 11 12 13 14 15 11 O 0.000000 12 O 2.624429 0.000000 13 S 1.406466 1.407304 0.000000 14 C 4.773728 4.870311 4.273314 0.000000 15 C 4.360541 5.809115 4.760993 2.941663 0.000000 16 H 5.137093 5.626379 4.829897 1.079953 2.699098 17 H 4.927324 6.267404 5.194040 2.700278 1.080077 18 H 5.363342 4.965041 4.607721 1.079606 4.020968 19 H 4.670298 6.453223 5.336637 4.021673 1.080327 16 17 18 19 16 H 0.000000 17 H 2.082499 0.000000 18 H 1.800022 3.721951 0.000000 19 H 3.721900 1.801009 5.101061 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): 1.2604361 0.6737895 0.6572139 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02935 -0.01483 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150292 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.195165 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.157365 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.848653 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122173 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849236 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 0.844237 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846344 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.939052 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.954156 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.568623 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576790 13 S 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.855458 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.374980 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.349394 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840902 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843013 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842380 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 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 O 0.000000 13 S 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.841784 Mulliken charges: 1 1 C -0.150292 2 C -0.195165 3 C -0.157365 4 H 0.151347 5 C -0.122173 6 H 0.150764 7 H 0.155763 8 H 0.153656 9 C 0.060948 10 C 0.045844 11 O -0.568623 12 O -0.576790 13 S 1.144542 14 C -0.374980 15 C -0.349394 16 H 0.159098 17 H 0.156987 18 H 0.157620 19 H 0.158216 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003363 2 C -0.039402 3 C -0.006019 5 C 0.028591 9 C 0.060948 10 C 0.045844 11 O -0.568623 12 O -0.576790 13 S 1.144542 14 C -0.058262 15 C -0.034191 APT charges: 1 1 C -0.150292 2 C -0.195165 3 C -0.157365 4 H 0.151347 5 C -0.122173 6 H 0.150764 7 H 0.155763 8 H 0.153656 9 C 0.060948 10 C 0.045844 11 O -0.568623 12 O -0.576790 13 S 1.144542 14 C -0.374980 15 C -0.349394 16 H 0.159098 17 H 0.156987 18 H 0.157620 19 H 0.158216 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003363 2 C -0.039402 3 C -0.006019 5 C 0.028591 9 C 0.060948 10 C 0.045844 11 O -0.568623 12 O -0.576790 13 S 1.144542 14 C -0.058262 15 C -0.034191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0532 Y= 0.8418 Z= -0.3465 Tot= 1.3921 N-N= 3.270360985490D+02 E-N=-5.827042393694D+02 KE=-3.416339583272D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.866 4.329 93.110 49.893 11.140 61.120 This type of calculation cannot be archived. OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 8 minutes 20.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 11:15:03 2018.