Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 18456. 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 26-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1 -1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.51541 -1.17126 -0.23116 C 1.42751 -1.40206 0.54122 C 0.48957 -0.3351 0.88062 C 0.76288 0.99859 0.35224 C 1.9362 1.1735 -0.49825 C 2.7788 0.14874 -0.76668 H 3.21926 -1.96669 -0.4766 H 1.21421 -2.39399 0.93847 H 2.11055 2.17166 -0.90097 H 3.662 0.27877 -1.38829 O -1.76719 1.13232 -0.44942 S -2.06555 -0.27946 -0.28931 O -1.81726 -1.38224 -1.15842 C -0.12904 2.02203 0.52441 H -0.05736 2.94983 -0.03016 H -0.88653 2.04218 1.30031 C -0.67843 -0.6202 1.54629 H -1.24497 0.13002 2.08541 H -0.91017 -1.62661 1.8714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515412 -1.171263 -0.231157 2 6 0 1.427505 -1.402061 0.541216 3 6 0 0.489567 -0.335099 0.880620 4 6 0 0.762875 0.998594 0.352237 5 6 0 1.936198 1.173502 -0.498251 6 6 0 2.778800 0.148742 -0.766679 7 1 0 3.219261 -1.966688 -0.476597 8 1 0 1.214213 -2.393992 0.938470 9 1 0 2.110553 2.171664 -0.900970 10 1 0 3.662004 0.278767 -1.388285 11 8 0 -1.767190 1.132317 -0.449417 12 16 0 -2.065546 -0.279455 -0.289313 13 8 0 -1.817262 -1.382235 -1.158417 14 6 0 -0.129041 2.022030 0.524410 15 1 0 -0.057356 2.949825 -0.030156 16 1 0 -0.886532 2.042182 1.300313 17 6 0 -0.678425 -0.620204 1.546288 18 1 0 -1.244972 0.130016 2.085409 19 1 0 -0.910169 -1.626606 1.871399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354020 0.000000 3 C 2.457492 1.460593 0.000000 4 C 2.849564 2.498117 1.460350 0.000000 5 C 2.429969 2.823612 2.503978 1.459661 0.000000 6 C 1.448644 2.437535 2.861518 2.457270 1.353575 7 H 1.090112 2.136618 3.457651 3.938743 3.392273 8 H 2.134529 1.089601 2.183460 3.472321 3.913112 9 H 3.433325 3.913817 3.476423 2.182397 1.090371 10 H 2.180873 3.397226 3.948306 3.457241 2.138017 11 O 4.867730 4.196487 3.002542 2.657397 3.703939 12 S 4.667320 3.761838 2.810772 3.169379 4.262475 13 O 4.435807 3.663012 3.252019 3.821980 4.588690 14 C 4.214396 3.761319 2.462848 1.368422 2.455819 15 H 4.862397 4.633594 3.452443 2.150885 2.710847 16 H 4.923906 4.218270 2.778715 2.169900 3.457925 17 C 3.696427 2.460978 1.374265 2.474593 3.772767 18 H 4.604378 3.445856 2.162516 2.791015 4.228948 19 H 4.045081 2.698986 2.146834 3.463900 4.643022 6 7 8 9 10 6 C 0.000000 7 H 2.180183 0.000000 8 H 3.438163 2.491028 0.000000 9 H 2.134667 4.305262 5.003217 0.000000 10 H 1.087819 2.463588 4.306868 2.495503 0.000000 11 O 4.661985 5.871053 4.821810 4.039930 5.575497 12 S 4.886606 5.550767 4.090909 4.880770 5.858684 13 O 4.860158 5.115958 3.822359 5.303226 5.730107 14 C 3.692108 5.303113 4.634331 2.658925 4.590141 15 H 4.053679 5.925169 5.577769 2.462454 4.776265 16 H 4.614350 6.007161 4.921758 3.720878 5.570222 17 C 4.230071 4.593151 2.664178 4.643490 5.315937 18 H 4.932089 5.557825 3.705898 4.934200 6.013908 19 H 4.870299 4.762450 2.443816 5.589065 5.929650 11 12 13 14 15 11 O 0.000000 12 S 1.451809 0.000000 13 O 2.613075 1.425872 0.000000 14 C 2.103202 3.115932 4.155841 0.000000 15 H 2.530345 3.811593 4.810092 1.083275 0.000000 16 H 2.159854 3.050735 4.317203 1.084539 1.811490 17 C 2.870466 2.325864 3.032008 2.885734 3.951710 18 H 2.775367 2.545646 3.624476 2.694761 3.719862 19 H 3.705716 2.796138 3.172116 3.966999 5.028610 16 17 18 19 16 H 0.000000 17 C 2.681811 0.000000 18 H 2.097912 1.083724 0.000000 19 H 3.713045 1.082704 1.801004 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575543 0.8107595 0.6888394 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0617377104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824330534E-02 A.U. after 22 cycles NFock= 21 Conv=0.94D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.79D-06 Max=9.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16688 -1.09743 -1.08154 -1.01591 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74638 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47867 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39987 -0.37829 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058317 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.242993 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808480 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141813 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079315 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209025 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857449 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838212 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856477 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846398 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.645445 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808474 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.621908 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101600 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852586 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529576 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826674 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 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826405 Mulliken charges: 1 1 C -0.058317 2 C -0.242993 3 C 0.191520 4 C -0.141813 5 C -0.079315 6 C -0.209025 7 H 0.142551 8 H 0.161788 9 H 0.143523 10 H 0.153602 11 O -0.645445 12 S 1.191526 13 O -0.621908 14 C -0.101600 15 H 0.147414 16 H 0.151145 17 C -0.529576 18 H 0.173326 19 H 0.173595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084234 2 C -0.081205 3 C 0.191520 4 C -0.141813 5 C 0.064209 6 C -0.055424 11 O -0.645445 12 S 1.191526 13 O -0.621908 14 C 0.196960 17 C -0.182654 APT charges: 1 1 C -0.058317 2 C -0.242993 3 C 0.191520 4 C -0.141813 5 C -0.079315 6 C -0.209025 7 H 0.142551 8 H 0.161788 9 H 0.143523 10 H 0.153602 11 O -0.645445 12 S 1.191526 13 O -0.621908 14 C -0.101600 15 H 0.147414 16 H 0.151145 17 C -0.529576 18 H 0.173326 19 H 0.173595 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084234 2 C -0.081205 3 C 0.191520 4 C -0.141813 5 C 0.064209 6 C -0.055424 11 O -0.645445 12 S 1.191526 13 O -0.621908 14 C 0.196960 17 C -0.182654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4344 Y= 1.3974 Z= 2.4960 Tot= 2.8933 N-N= 3.410617377104D+02 E-N=-6.107035667214D+02 KE=-3.438851742947D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.472 -5.274 124.276 -19.030 1.577 50.894 Calling FoFJK, ICntrl= 100127 FMM=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 -0.000001114 -0.000000142 -0.000002309 2 6 -0.000000899 0.000000374 0.000000436 3 6 0.000005551 -0.000001134 -0.000006046 4 6 0.000000874 -0.000003539 0.000006408 5 6 -0.000000768 -0.000000423 -0.000001842 6 6 0.000000924 0.000000226 0.000000551 7 1 0.000000726 0.000000083 0.000000605 8 1 0.000001815 0.000000717 0.000003229 9 1 -0.000000311 0.000000170 0.000000112 10 1 -0.000000765 -0.000000473 -0.000000750 11 8 -0.000004977 -0.000002144 -0.000000174 12 16 -0.000008062 0.000000942 -0.000011736 13 8 -0.000001393 -0.000001127 -0.000002551 14 6 0.000016668 0.000013793 0.000017373 15 1 -0.000006316 -0.000004669 -0.000009337 16 1 -0.000003795 -0.000000490 -0.000003572 17 6 0.000000500 -0.000001506 0.000009024 18 1 0.000001549 0.000002049 0.000002780 19 1 -0.000000207 -0.000002705 -0.000002198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017373 RMS 0.000005047 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 0.2657 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 2.556449 -1.163231 -0.211461 2 6 0 1.469704 -1.393801 0.560312 3 6 0 0.531177 -0.325969 0.903934 4 6 0 0.806099 1.011840 0.374569 5 6 0 1.980412 1.183084 -0.479018 6 6 0 2.820536 0.158225 -0.747763 7 1 0 3.260568 -1.958036 -0.457916 8 1 0 1.255713 -2.385710 0.957460 9 1 0 2.154732 2.181165 -0.882122 10 1 0 3.703439 0.286148 -1.370358 11 8 0 -1.741527 1.136454 -0.437133 12 16 0 -2.028656 -0.270872 -0.276157 13 8 0 -1.777570 -1.375564 -1.139398 14 6 0 -0.070594 2.040241 0.556092 15 1 0 0.007395 2.972756 0.010889 16 1 0 -0.847572 2.051393 1.312634 17 6 0 -0.625377 -0.610498 1.580037 18 1 0 -1.205077 0.141515 2.102378 19 1 0 -0.860533 -1.616107 1.904422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352705 0.000000 3 C 2.459033 1.462592 0.000000 4 C 2.852735 2.502395 1.464767 0.000000 5 C 2.430762 2.825132 2.508004 1.461831 0.000000 6 C 1.450383 2.438154 2.864212 2.458912 1.352172 7 H 1.090063 2.135964 3.459458 3.941779 3.392032 8 H 2.133717 1.089680 2.184113 3.476386 3.914710 9 H 3.434552 3.915388 3.480179 2.182981 1.090433 10 H 2.181589 3.396953 3.950992 3.459188 2.137242 11 O 4.879762 4.208216 3.017005 2.676711 3.722467 12 S 4.671582 3.768178 2.819289 3.178778 4.269399 13 O 4.437328 3.665260 3.256865 3.829770 4.594041 14 C 4.213399 3.763666 2.466185 1.363506 2.452101 15 H 4.863488 4.637568 3.457379 2.148344 2.708456 16 H 4.923824 4.219612 2.778459 2.166856 3.458537 17 C 3.693102 2.458204 1.369558 2.476743 3.774492 18 H 4.604921 3.448132 2.160877 2.790630 4.230345 19 H 4.044481 2.699269 2.145294 3.467595 4.646206 6 7 8 9 10 6 C 0.000000 7 H 2.180872 0.000000 8 H 3.439196 2.491112 0.000000 9 H 2.133924 4.305323 5.004862 0.000000 10 H 1.087891 2.462732 4.306847 2.495587 0.000000 11 O 4.676093 5.881943 4.830525 4.058358 5.589417 12 S 4.890930 5.554767 4.096514 4.886759 5.862121 13 O 4.862969 5.117277 3.823351 5.308438 5.732024 14 C 3.687907 5.301988 4.637804 2.653375 4.585998 15 H 4.051037 5.925844 5.582782 2.456653 4.773516 16 H 4.613496 6.007261 4.923194 3.721240 5.570121 17 C 4.228937 4.590172 2.660353 4.645925 5.314834 18 H 4.932458 5.559245 3.708529 4.935152 6.014511 19 H 4.871613 4.762460 2.442851 5.592488 5.930649 11 12 13 14 15 11 O 0.000000 12 S 1.445311 0.000000 13 O 2.608584 1.424280 0.000000 14 C 2.143675 3.141319 4.178059 0.000000 15 H 2.575162 3.840446 4.839127 1.083012 0.000000 16 H 2.167476 3.051579 4.315251 1.084516 1.809536 17 C 2.892508 2.351594 3.050935 2.895283 3.962618 18 H 2.779711 2.550642 3.624692 2.698742 3.722948 19 H 3.719626 2.815864 3.188049 3.976289 5.039487 16 17 18 19 16 H 0.000000 17 C 2.684500 0.000000 18 H 2.097413 1.083704 0.000000 19 H 3.714961 1.082484 1.801979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487748 0.8073778 0.6867180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6960293133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.078764 0.017730 0.037941 Rot= 1.000000 -0.000026 -0.000017 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553639485969E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-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=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047877 -0.000014722 -0.000112677 2 6 -0.000062074 -0.000031656 0.000014806 3 6 0.000355704 0.000118388 0.000075237 4 6 0.000461892 -0.000012901 0.000177466 5 6 0.000114835 0.000089900 0.000044622 6 6 0.000066959 -0.000144570 -0.000078530 7 1 -0.000003831 -0.000004912 -0.000012220 8 1 -0.000000257 -0.000007253 -0.000007217 9 1 0.000019724 -0.000000541 -0.000010302 10 1 -0.000005110 -0.000016763 -0.000019118 11 8 -0.001661723 -0.000086055 -0.000836721 12 16 -0.001147609 -0.000566411 -0.001544833 13 8 -0.000206469 -0.000368219 -0.000123430 14 6 0.000893846 0.000853857 0.000987990 15 1 0.000202216 0.000087307 0.000204177 16 1 0.000143280 0.000059405 -0.000112925 17 6 0.000618268 0.000086697 0.001221696 18 1 0.000073633 -0.000051208 -0.000001076 19 1 0.000088839 0.000009657 0.000133056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001661723 RMS 0.000472054 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 = 0.000002789 at pt 18 Maximum DWI gradient std dev = 0.071298196 at pt 20 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 0.26562 # 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 2.556107 -1.164471 -0.212129 2 6 0 1.470390 -1.394559 0.559623 3 6 0 0.532207 -0.325662 0.907134 4 6 0 0.808729 1.015353 0.377219 5 6 0 1.983435 1.183417 -0.479171 6 6 0 2.820947 0.157962 -0.748952 7 1 0 3.259924 -1.959090 -0.459833 8 1 0 1.255556 -2.386497 0.956410 9 1 0 2.157975 2.181298 -0.882793 10 1 0 3.703109 0.283929 -1.373108 11 8 0 -1.757589 1.132605 -0.444448 12 16 0 -2.033801 -0.272097 -0.283445 13 8 0 -1.779523 -1.378939 -1.140616 14 6 0 -0.054769 2.048708 0.567683 15 1 0 0.032156 2.986602 0.033569 16 1 0 -0.847634 2.053001 1.306965 17 6 0 -0.614052 -0.609320 1.593977 18 1 0 -1.204475 0.143945 2.101627 19 1 0 -0.850646 -1.613948 1.919645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351785 0.000000 3 C 2.460188 1.464068 0.000000 4 C 2.855222 2.505742 1.468194 0.000000 5 C 2.431428 2.826353 2.511021 1.463415 0.000000 6 C 1.451602 2.438584 2.866155 2.460162 1.351209 7 H 1.090016 2.135514 3.460799 3.944151 3.391924 8 H 2.133135 1.089741 2.184652 3.479612 3.915992 9 H 3.435472 3.916643 3.483075 2.183466 1.090477 10 H 2.182051 3.396734 3.952939 3.460644 2.136698 11 O 4.892699 4.220731 3.032570 2.697197 3.741531 12 S 4.676395 3.774922 2.829265 3.189667 4.277267 13 O 4.439118 3.667831 3.262938 3.838685 4.600330 14 C 4.212992 3.765935 2.469291 1.360047 2.449267 15 H 4.864371 4.641102 3.461829 2.146389 2.705896 16 H 4.923944 4.221070 2.778824 2.164412 3.458527 17 C 3.690545 2.455889 1.366061 2.478783 3.776081 18 H 4.605149 3.449591 2.159492 2.790327 4.231288 19 H 4.043817 2.699074 2.144094 3.470710 4.648826 6 7 8 9 10 6 C 0.000000 7 H 2.181330 0.000000 8 H 3.439910 2.491167 0.000000 9 H 2.133385 4.305346 5.006174 0.000000 10 H 1.087956 2.462035 4.306779 2.495567 0.000000 11 O 4.691017 5.893577 4.839992 4.077198 5.603738 12 S 4.895939 5.558829 4.102170 4.893807 5.865889 13 O 4.866188 5.118209 3.824185 5.314664 5.733971 14 C 3.684860 5.301455 4.641024 2.649094 4.582877 15 H 4.048568 5.926366 5.587356 2.450988 4.770648 16 H 4.612640 6.007536 4.924982 3.720912 5.569710 17 C 4.228150 4.587778 2.657120 4.648233 5.314072 18 H 4.932547 5.560099 3.710312 4.935954 6.014795 19 H 4.872542 4.762124 2.441463 5.595476 5.931344 11 12 13 14 15 11 O 0.000000 12 S 1.440625 0.000000 13 O 2.606336 1.422849 0.000000 14 C 2.182487 3.166562 4.200217 0.000000 15 H 2.620876 3.871407 4.870200 1.082811 0.000000 16 H 2.177751 3.056547 4.317093 1.084062 1.807534 17 C 2.914988 2.377839 3.070608 2.903651 3.972797 18 H 2.786734 2.559187 3.627947 2.702393 3.726503 19 H 3.735644 2.837961 3.206749 3.984504 5.049919 16 17 18 19 16 H 0.000000 17 C 2.687915 0.000000 18 H 2.098409 1.083382 0.000000 19 H 3.717782 1.082273 1.802360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396238 0.8037504 0.6844052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3031968231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000391 0.000181 0.000269 Rot= 1.000000 -0.000030 -0.000032 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585393788930E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.42D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.24D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-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 0.000010928 -0.000095413 -0.000141719 2 6 0.000002584 -0.000061542 -0.000031876 3 6 0.000348785 0.000140392 0.000273555 4 6 0.000534234 0.000215955 0.000317264 5 6 0.000306650 0.000086978 0.000048512 6 6 0.000083176 -0.000132162 -0.000140307 7 1 -0.000008858 -0.000011018 -0.000022813 8 1 -0.000003378 -0.000008980 -0.000014098 9 1 0.000035868 0.000000199 -0.000007979 10 1 -0.000005925 -0.000025013 -0.000029168 11 8 -0.002655412 -0.000390536 -0.001231554 12 16 -0.001776283 -0.000645325 -0.002452490 13 8 -0.000331797 -0.000593714 -0.000203850 14 6 0.001669215 0.001155043 0.001452445 15 1 0.000289272 0.000117317 0.000298197 16 1 0.000112281 0.000059072 -0.000097972 17 6 0.001199083 0.000186136 0.001787004 18 1 0.000063216 -0.000022467 0.000004668 19 1 0.000126363 0.000025076 0.000192179 ------------------------------------------------------------------- Cartesian Forces: Max 0.002655412 RMS 0.000735226 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 = 0.000001787 at pt 14 Maximum DWI gradient std dev = 0.039605044 at pt 12 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 0.53121 # 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 2.555774 -1.165712 -0.213007 2 6 0 1.471039 -1.395158 0.558975 3 6 0 0.533642 -0.325066 0.910282 4 6 0 0.811791 1.018683 0.379996 5 6 0 1.986688 1.183782 -0.479005 6 6 0 2.821483 0.157521 -0.750166 7 1 0 3.258966 -1.960374 -0.462146 8 1 0 1.255174 -2.387163 0.955177 9 1 0 2.161616 2.181445 -0.883093 10 1 0 3.702764 0.281597 -1.376048 11 8 0 -1.773791 1.129220 -0.451568 12 16 0 -2.039130 -0.273533 -0.290885 13 8 0 -1.781541 -1.382623 -1.141925 14 6 0 -0.039466 2.056835 0.579167 15 1 0 0.057413 3.000275 0.057025 16 1 0 -0.846508 2.055250 1.302430 17 6 0 -0.602882 -0.607656 1.607799 18 1 0 -1.202872 0.146624 2.101915 19 1 0 -0.839988 -1.611186 1.935822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351019 0.000000 3 C 2.461195 1.465342 0.000000 4 C 2.857395 2.508639 1.471133 0.000000 5 C 2.432023 2.827406 2.513580 1.464760 0.000000 6 C 1.452613 2.438926 2.867786 2.461245 1.350416 7 H 1.089971 2.135144 3.461962 3.946219 3.391857 8 H 2.132641 1.089793 2.185147 3.482414 3.917096 9 H 3.436253 3.917722 3.485555 2.183904 1.090513 10 H 2.182419 3.396530 3.954577 3.461894 2.136245 11 O 4.905992 4.233510 3.048579 2.718263 3.760975 12 S 4.681367 3.781745 2.839826 3.201196 4.285600 13 O 4.440973 3.670490 3.269564 3.848101 4.607108 14 C 4.212792 3.768062 2.472153 1.357228 2.446885 15 H 4.865200 4.644365 3.465939 2.144785 2.703530 16 H 4.924091 4.222448 2.779298 2.162247 3.458318 17 C 3.688342 2.453842 1.363111 2.480681 3.777548 18 H 4.605270 3.450733 2.158231 2.790047 4.232037 19 H 4.043156 2.698745 2.143057 3.473497 4.651164 6 7 8 9 10 6 C 0.000000 7 H 2.181702 0.000000 8 H 3.440485 2.491212 0.000000 9 H 2.132924 4.305350 5.007300 0.000000 10 H 1.088016 2.461423 4.306691 2.495509 0.000000 11 O 4.706368 5.905451 4.849589 4.096440 5.618343 12 S 4.901255 5.562786 4.107620 4.901418 5.869846 13 O 4.869635 5.118848 3.824732 5.321472 5.736030 14 C 3.682329 5.301128 4.643985 2.645466 4.580242 15 H 4.046343 5.926847 5.591583 2.445807 4.767965 16 H 4.611798 6.007819 4.926732 3.720383 5.569198 17 C 4.227501 4.585672 2.654229 4.650384 5.313445 18 H 4.932537 5.560742 3.711748 4.936654 6.014957 19 H 4.873317 4.761681 2.439981 5.598210 5.931922 11 12 13 14 15 11 O 0.000000 12 S 1.436642 0.000000 13 O 2.604997 1.421514 0.000000 14 C 2.220533 3.191593 4.222186 0.000000 15 H 2.666988 3.903121 4.901941 1.082634 0.000000 16 H 2.189497 3.063369 4.320663 1.083711 1.805873 17 C 2.937475 2.404048 3.090435 2.911191 3.982217 18 H 2.794946 2.569309 3.632623 2.705769 3.730043 19 H 3.752525 2.861028 3.226653 3.991958 5.059721 16 17 18 19 16 H 0.000000 17 C 2.691407 0.000000 18 H 2.099768 1.083087 0.000000 19 H 3.720750 1.082077 1.802544 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304960 0.8000259 0.6820152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9033851274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 -0.000039 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628012065459E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-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=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.89D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-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 -0.000008036 -0.000141244 -0.000187623 2 6 0.000034953 -0.000056850 -0.000049228 3 6 0.000401020 0.000183272 0.000374650 4 6 0.000632287 0.000321694 0.000416468 5 6 0.000443262 0.000089698 0.000092862 6 6 0.000109124 -0.000149693 -0.000179310 7 1 -0.000014633 -0.000016804 -0.000032475 8 1 -0.000005771 -0.000007774 -0.000016840 9 1 0.000049116 0.000000942 -0.000002231 10 1 -0.000007136 -0.000031170 -0.000037823 11 8 -0.003223616 -0.000469905 -0.001407575 12 16 -0.002192663 -0.000767574 -0.003009951 13 8 -0.000412675 -0.000772296 -0.000268865 14 6 0.002032571 0.001286611 0.001706227 15 1 0.000333109 0.000126390 0.000346833 16 1 0.000110319 0.000065015 -0.000081744 17 6 0.001494658 0.000303029 0.002087736 18 1 0.000070845 -0.000003412 0.000018923 19 1 0.000153265 0.000040070 0.000229965 ------------------------------------------------------------------- Cartesian Forces: Max 0.003223616 RMS 0.000888381 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 = 0.000001220 at pt 14 Maximum DWI gradient std dev = 0.022527596 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 0.79683 # 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 2.555427 -1.166985 -0.214138 2 6 0 1.471691 -1.395580 0.558397 3 6 0 0.535518 -0.324162 0.913440 4 6 0 0.815342 1.021879 0.382970 5 6 0 1.990248 1.184181 -0.478468 6 6 0 2.822154 0.156894 -0.751434 7 1 0 3.257648 -1.961927 -0.464926 8 1 0 1.254652 -2.387651 0.953915 9 1 0 2.165785 2.181640 -0.882871 10 1 0 3.702398 0.279122 -1.379232 11 8 0 -1.790171 1.126252 -0.458394 12 16 0 -2.044670 -0.275178 -0.298514 13 8 0 -1.783647 -1.386618 -1.143355 14 6 0 -0.024689 2.064564 0.590515 15 1 0 0.082568 3.013400 0.080648 16 1 0 -0.844171 2.058054 1.299151 17 6 0 -0.591861 -0.605421 1.621443 18 1 0 -1.200217 0.149723 2.103214 19 1 0 -0.828759 -1.607740 1.952696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350389 0.000000 3 C 2.462075 1.466428 0.000000 4 C 2.859293 2.511110 1.473610 0.000000 5 C 2.432545 2.828278 2.515700 1.465887 0.000000 6 C 1.453439 2.439177 2.869134 2.462188 1.349776 7 H 1.089928 2.134849 3.462969 3.948023 3.391825 8 H 2.132227 1.089838 2.185584 3.484805 3.918010 9 H 3.436904 3.918612 3.487628 2.184284 1.090541 10 H 2.182707 3.396334 3.955935 3.462966 2.135875 11 O 4.919636 4.246556 3.065039 2.739979 3.780917 12 S 4.686505 3.788719 2.851071 3.213479 4.294494 13 O 4.442887 3.673318 3.276850 3.858143 4.614474 14 C 4.212762 3.769983 2.474696 1.354960 2.444948 15 H 4.865957 4.647258 3.469586 2.143481 2.701462 16 H 4.924244 4.223685 2.779796 2.160330 3.457964 17 C 3.686479 2.452073 1.360646 2.482365 3.778834 18 H 4.605291 3.451596 2.157060 2.789690 4.232524 19 H 4.042542 2.698361 2.142166 3.475918 4.653191 6 7 8 9 10 6 C 0.000000 7 H 2.182005 0.000000 8 H 3.440929 2.491253 0.000000 9 H 2.132531 4.305344 5.008229 0.000000 10 H 1.088071 2.460906 4.306589 2.495421 0.000000 11 O 4.722190 5.917547 4.859329 4.116262 5.633283 12 S 4.906914 5.566632 4.112985 4.909721 5.874010 13 O 4.873340 5.119170 3.825163 5.329008 5.738206 14 C 3.680292 5.300973 4.646610 2.642489 4.578087 15 H 4.044418 5.927281 5.595330 2.441308 4.765573 16 H 4.610992 6.008088 4.928339 3.719721 5.568628 17 C 4.226957 4.583858 2.651706 4.652301 5.312920 18 H 4.932397 5.561202 3.712888 4.937141 6.014965 19 H 4.873953 4.761204 2.438529 5.600637 5.932400 11 12 13 14 15 11 O 0.000000 12 S 1.433296 0.000000 13 O 2.604559 1.420277 0.000000 14 C 2.257779 3.216379 4.243924 0.000000 15 H 2.712756 3.934928 4.933670 1.082478 0.000000 16 H 2.202756 3.072085 4.325993 1.083401 1.804517 17 C 2.959791 2.430217 3.110423 2.917758 3.990585 18 H 2.804191 2.581073 3.638811 2.708641 3.733223 19 H 3.769931 2.884807 3.247498 3.998485 5.068532 16 17 18 19 16 H 0.000000 17 C 2.694741 0.000000 18 H 2.101193 1.082794 0.000000 19 H 3.723628 1.081893 1.802585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214359 0.7961931 0.6795424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4975321211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 -0.000045 0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.676123798274E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.72D-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 -0.000025655 -0.000170682 -0.000232251 2 6 0.000055487 -0.000037668 -0.000053352 3 6 0.000452087 0.000226394 0.000435452 4 6 0.000711767 0.000375817 0.000483542 5 6 0.000546629 0.000091104 0.000148246 6 6 0.000132978 -0.000166982 -0.000201888 7 1 -0.000020869 -0.000021725 -0.000041080 8 1 -0.000008033 -0.000005375 -0.000017892 9 1 0.000060203 0.000001990 0.000005862 10 1 -0.000007586 -0.000034898 -0.000043175 11 8 -0.003501010 -0.000481332 -0.001437672 12 16 -0.002423641 -0.000856620 -0.003295347 13 8 -0.000460687 -0.000884133 -0.000314876 14 6 0.002163878 0.001291082 0.001795155 15 1 0.000345249 0.000122633 0.000362681 16 1 0.000110098 0.000068472 -0.000058599 17 6 0.001623494 0.000414699 0.002183929 18 1 0.000078478 0.000013709 0.000033553 19 1 0.000167132 0.000053513 0.000247710 ------------------------------------------------------------------- Cartesian Forces: Max 0.003501010 RMS 0.000959658 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 = 0.000000836 at pt 33 Maximum DWI gradient std dev = 0.015844199 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 1.06247 # 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 2.555029 -1.168306 -0.215537 2 6 0 1.472350 -1.395832 0.557886 3 6 0 0.537816 -0.322958 0.916660 4 6 0 0.819379 1.024988 0.386156 5 6 0 1.994161 1.184622 -0.477557 6 6 0 2.822969 0.156107 -0.752749 7 1 0 3.255926 -1.963760 -0.468217 8 1 0 1.253998 -2.387955 0.952656 9 1 0 2.170556 2.181916 -0.882051 10 1 0 3.702051 0.276510 -1.382607 11 8 0 -1.806752 1.123579 -0.464910 12 16 0 -2.050402 -0.277014 -0.306296 13 8 0 -1.785845 -1.390862 -1.144912 14 6 0 -0.010383 2.071880 0.601696 15 1 0 0.107257 3.025809 0.104064 16 1 0 -0.840740 2.061248 1.297091 17 6 0 -0.580994 -0.602605 1.634835 18 1 0 -1.196625 0.153328 2.105368 19 1 0 -0.817190 -1.603613 1.969970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349868 0.000000 3 C 2.462850 1.467355 0.000000 4 C 2.860954 2.513212 1.475693 0.000000 5 C 2.433002 2.828988 2.517455 1.466833 0.000000 6 C 1.454118 2.439354 2.870253 2.463013 1.349257 7 H 1.089886 2.134613 3.463847 3.949599 3.391821 8 H 2.131877 1.089876 2.185962 3.486832 3.918758 9 H 3.437448 3.919336 3.489354 2.184608 1.090562 10 H 2.182935 3.396146 3.957066 3.463891 2.135572 11 O 4.933564 4.259818 3.081915 2.762353 3.801425 12 S 4.691763 3.795833 2.862972 3.226506 4.303976 13 O 4.444823 3.676327 3.284799 3.868810 4.622438 14 C 4.212839 3.771663 2.476888 1.353124 2.443402 15 H 4.866655 4.649768 3.472741 2.142423 2.699752 16 H 4.924359 4.224714 2.780212 2.158618 3.457530 17 C 3.684906 2.450561 1.358571 2.483808 3.779922 18 H 4.605238 3.452249 2.155959 2.789221 4.232752 19 H 4.042004 2.697990 2.141398 3.477984 4.654927 6 7 8 9 10 6 C 0.000000 7 H 2.182257 0.000000 8 H 3.441268 2.491292 0.000000 9 H 2.132197 4.305336 5.008987 0.000000 10 H 1.088119 2.460477 4.306482 2.495317 0.000000 11 O 4.738477 5.929787 4.869143 4.136794 5.648593 12 S 4.912907 5.570319 4.118264 4.918772 5.878397 13 O 4.877301 5.119139 3.825524 5.337317 5.740525 14 C 3.678667 5.300932 4.648867 2.640096 4.576350 15 H 4.042822 5.927682 5.598568 2.437577 4.763547 16 H 4.610224 6.008300 4.929703 3.719022 5.568035 17 C 4.226483 4.582306 2.649536 4.653956 5.312464 18 H 4.932136 5.561529 3.713814 4.937383 6.014829 19 H 4.874481 4.760750 2.437200 5.602757 5.932805 11 12 13 14 15 11 O 0.000000 12 S 1.430449 0.000000 13 O 2.604851 1.419128 0.000000 14 C 2.294312 3.240900 4.265383 0.000000 15 H 2.757832 3.966425 4.964952 1.082338 0.000000 16 H 2.217442 3.082467 4.332859 1.083134 1.803438 17 C 2.981799 2.456250 3.130497 2.923328 3.997792 18 H 2.814244 2.594273 3.646371 2.710912 3.735836 19 H 3.787538 2.908963 3.268952 4.004043 5.076195 16 17 18 19 16 H 0.000000 17 C 2.697713 0.000000 18 H 2.102409 1.082514 0.000000 19 H 3.726195 1.081721 1.802538 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125107 0.7922624 0.6769936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0881309257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 -0.000050 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.726121703633E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.93D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-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 -0.000043850 -0.000188766 -0.000272329 2 6 0.000067486 -0.000013598 -0.000049542 3 6 0.000496067 0.000264362 0.000469944 4 6 0.000772123 0.000397665 0.000525693 5 6 0.000623540 0.000092649 0.000204117 6 6 0.000153760 -0.000180118 -0.000211274 7 1 -0.000027059 -0.000025587 -0.000048456 8 1 -0.000009873 -0.000002542 -0.000017630 9 1 0.000069433 0.000003306 0.000014923 10 1 -0.000007184 -0.000036771 -0.000045567 11 8 -0.003583420 -0.000465027 -0.001380314 12 16 -0.002519171 -0.000914594 -0.003381310 13 8 -0.000484455 -0.000937436 -0.000346760 14 6 0.002151388 0.001223254 0.001776438 15 1 0.000335432 0.000111327 0.000355083 16 1 0.000110599 0.000069227 -0.000034761 17 6 0.001640451 0.000510172 0.002146620 18 1 0.000084649 0.000028065 0.000045474 19 1 0.000170085 0.000064412 0.000249652 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583420 RMS 0.000975718 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= -0.0002757998 Current lowest Hessian eigenvalue = 0.0000119510 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000562 at pt 67 Maximum DWI gradient std dev = 0.012427165 at pt 71 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 1.32811 # 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 2.554547 -1.169690 -0.217214 2 6 0 1.473019 -1.395925 0.557443 3 6 0 0.540524 -0.321461 0.919984 4 6 0 0.823906 1.028052 0.389565 5 6 0 1.998468 1.185118 -0.476268 6 6 0 2.823934 0.155178 -0.754098 7 1 0 3.253759 -1.965879 -0.472065 8 1 0 1.253221 -2.388079 0.951425 9 1 0 2.176003 2.182305 -0.880567 10 1 0 3.701766 0.273765 -1.386116 11 8 0 -1.823556 1.121100 -0.471111 12 16 0 -2.056313 -0.279031 -0.314186 13 8 0 -1.788135 -1.395291 -1.146610 14 6 0 0.003500 2.078792 0.612670 15 1 0 0.131196 3.037401 0.126935 16 1 0 -0.836314 2.064713 1.296192 17 6 0 -0.570295 -0.599215 1.647910 18 1 0 -1.192196 0.157492 2.108237 19 1 0 -0.805505 -1.598825 1.987360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349436 0.000000 3 C 2.463534 1.468147 0.000000 4 C 2.862406 2.514994 1.477442 0.000000 5 C 2.433403 2.829565 2.518908 1.467628 0.000000 6 C 1.454678 2.439474 2.871184 2.463734 1.348836 7 H 1.089846 2.134425 3.464615 3.950976 3.391836 8 H 2.131581 1.089909 2.186284 3.488545 3.919367 9 H 3.437907 3.919922 3.490790 2.184880 1.090577 10 H 2.183119 3.395968 3.958010 3.464689 2.135325 11 O 4.947723 4.273259 3.099193 2.785404 3.822563 12 S 4.697095 3.803074 2.875506 3.240276 4.314076 13 O 4.446747 3.679528 3.293414 3.880101 4.631008 14 C 4.212978 3.773089 2.478720 1.351628 2.442200 15 H 4.867308 4.651904 3.475403 2.141567 2.698428 16 H 4.924398 4.225493 2.780475 2.157074 3.457064 17 C 3.683581 2.449285 1.356813 2.485000 3.780809 18 H 4.605130 3.452744 2.154915 2.788616 4.232732 19 H 4.041565 2.697684 2.140735 3.479714 4.656400 6 7 8 9 10 6 C 0.000000 7 H 2.182470 0.000000 8 H 3.441526 2.491331 0.000000 9 H 2.131913 4.305330 5.009604 0.000000 10 H 1.088163 2.460123 4.306377 2.495207 0.000000 11 O 4.755233 5.942101 4.878986 4.158158 5.664309 12 S 4.919234 5.573800 4.123454 4.928636 5.883034 13 O 4.881516 5.118718 3.825863 5.346435 5.743007 14 C 3.677390 5.300963 4.650753 2.638227 4.574980 15 H 4.041568 5.928070 5.601300 2.434643 4.761931 16 H 4.609493 6.008420 4.930759 3.718354 5.567445 17 C 4.226055 4.580988 2.647704 4.655341 5.312054 18 H 4.931761 5.561761 3.714595 4.937366 6.014557 19 H 4.874930 4.760370 2.436069 5.604582 5.933163 11 12 13 14 15 11 O 0.000000 12 S 1.427994 0.000000 13 O 2.605720 1.418057 0.000000 14 C 2.330212 3.265152 4.286523 0.000000 15 H 2.801950 3.997312 4.995449 1.082209 0.000000 16 H 2.233476 3.094326 4.341069 1.082907 1.802597 17 C 3.003397 2.482053 3.150589 2.927915 4.003802 18 H 2.824924 2.608713 3.655176 2.712527 3.737753 19 H 3.805063 2.933171 3.290708 4.008632 5.082636 16 17 18 19 16 H 0.000000 17 C 2.700183 0.000000 18 H 2.103227 1.082251 0.000000 19 H 3.728294 1.081559 1.802441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037701 0.7882429 0.6743724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6769843301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 -0.000054 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775660654989E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-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=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.35D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062853 -0.000198810 -0.000305482 2 6 0.000073542 0.000009869 -0.000041730 3 6 0.000529337 0.000294049 0.000487055 4 6 0.000813079 0.000400416 0.000548466 5 6 0.000679098 0.000094412 0.000254286 6 6 0.000170836 -0.000187279 -0.000210098 7 1 -0.000032855 -0.000028311 -0.000054472 8 1 -0.000011240 0.000000238 -0.000016512 9 1 0.000076913 0.000004716 0.000023921 10 1 -0.000006048 -0.000037235 -0.000045481 11 8 -0.003537509 -0.000442266 -0.001275270 12 16 -0.002519199 -0.000945829 -0.003323487 13 8 -0.000490087 -0.000942662 -0.000368941 14 6 0.002055713 0.001118914 0.001688996 15 1 0.000312129 0.000097234 0.000331656 16 1 0.000109990 0.000067566 -0.000013075 17 6 0.001586123 0.000583184 0.002026347 18 1 0.000088380 0.000039667 0.000053861 19 1 0.000164653 0.000072127 0.000239961 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537509 RMS 0.000955541 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 = 0.000000367 at pt 33 Maximum DWI gradient std dev = 0.010536582 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 1.59375 # 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 2.553952 -1.171145 -0.219179 2 6 0 1.473698 -1.395871 0.557067 3 6 0 0.543631 -0.319681 0.923444 4 6 0 0.828926 1.031104 0.393203 5 6 0 2.003204 1.185679 -0.474595 6 6 0 2.825059 0.154126 -0.755466 7 1 0 3.251110 -1.968286 -0.476506 8 1 0 1.252327 -2.388028 0.950240 9 1 0 2.182188 2.182831 -0.878368 10 1 0 3.701587 0.270894 -1.389697 11 8 0 -1.840598 1.118728 -0.477003 12 16 0 -2.062391 -0.281229 -0.322130 13 8 0 -1.790514 -1.399841 -1.148469 14 6 0 0.017004 2.085325 0.623389 15 1 0 0.154197 3.048144 0.148976 16 1 0 -0.830990 2.068368 1.296361 17 6 0 -0.559783 -0.595274 1.660609 18 1 0 -1.187026 0.162240 2.111700 19 1 0 -0.793903 -1.593422 2.004599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349077 0.000000 3 C 2.464136 1.468823 0.000000 4 C 2.863673 2.516504 1.478908 0.000000 5 C 2.433758 2.830036 2.520114 1.468297 0.000000 6 C 1.455145 2.439552 2.871959 2.464362 1.348494 7 H 1.089808 2.134274 3.465285 3.952178 3.391868 8 H 2.131331 1.089938 2.186555 3.489989 3.919866 9 H 3.438298 3.920401 3.491986 2.185105 1.090587 10 H 2.183267 3.395805 3.958799 3.465376 2.135123 11 O 4.962062 4.286848 3.116860 2.809145 3.844386 12 S 4.702465 3.810426 2.888648 3.254787 4.324827 13 O 4.448625 3.682927 3.302696 3.892006 4.640184 14 C 4.213148 3.774265 2.480206 1.350402 2.441295 15 H 4.867932 4.653696 3.477601 2.140877 2.697488 16 H 4.924341 4.226003 2.780545 2.155675 3.456600 17 C 3.682468 2.448225 1.355318 2.485948 3.781507 18 H 4.604978 3.453121 2.153920 2.787870 4.232483 19 H 4.041242 2.697478 2.140166 3.481136 4.657640 6 7 8 9 10 6 C 0.000000 7 H 2.182653 0.000000 8 H 3.441725 2.491369 0.000000 9 H 2.131673 4.305329 5.010110 0.000000 10 H 1.088203 2.459833 4.306280 2.495102 0.000000 11 O 4.772458 5.954422 4.888818 4.180457 5.680462 12 S 4.925900 5.577032 4.128545 4.939377 5.887953 13 O 4.885978 5.117874 3.826222 5.356384 5.745670 14 C 3.676404 5.301035 4.652283 2.636817 4.573929 15 H 4.040651 5.928463 5.603559 2.432479 4.760736 16 H 4.608798 6.008426 4.931478 3.717767 5.566873 17 C 4.225657 4.579883 2.646192 4.656466 5.311675 18 H 4.931281 5.561924 3.715279 4.937094 6.014160 19 H 4.875323 4.760098 2.435185 5.606131 5.933494 11 12 13 14 15 11 O 0.000000 12 S 1.425853 0.000000 13 O 2.607022 1.417055 0.000000 14 C 2.365557 3.289144 4.307317 0.000000 15 H 2.844944 4.027397 5.024921 1.082086 0.000000 16 H 2.250765 3.107486 4.350443 1.082715 1.801956 17 C 3.024512 2.507531 3.170638 2.931572 4.008652 18 H 2.836090 2.624207 3.665106 2.713487 3.738931 19 H 3.822260 2.957124 3.312483 4.012292 5.087864 16 17 18 19 16 H 0.000000 17 C 2.702077 0.000000 18 H 2.103536 1.082009 0.000000 19 H 3.729837 1.081407 1.802322 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952517 0.7841433 0.6716808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2654387215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 -0.000056 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.823277119900E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.89D-08 Max=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081663 -0.000202861 -0.000330316 2 6 0.000075284 0.000030106 -0.000032726 3 6 0.000550641 0.000314500 0.000491483 4 6 0.000835729 0.000391964 0.000555879 5 6 0.000716871 0.000096009 0.000295927 6 6 0.000184166 -0.000188427 -0.000200575 7 1 -0.000037995 -0.000029894 -0.000059005 8 1 -0.000012202 0.000002705 -0.000014975 9 1 0.000082688 0.000005995 0.000032133 10 1 -0.000004392 -0.000036651 -0.000043498 11 8 -0.003409688 -0.000421557 -0.001148820 12 16 -0.002455018 -0.000956419 -0.003165173 13 8 -0.000482109 -0.000911297 -0.000384966 14 6 0.001915994 0.001001717 0.001560166 15 1 0.000282049 0.000083241 0.000299019 16 1 0.000107799 0.000064322 0.000004782 17 6 0.001488816 0.000631585 0.001859258 18 1 0.000089562 0.000048457 0.000058866 19 1 0.000153468 0.000076506 0.000222541 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409688 RMS 0.000912555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000228 at pt 33 Maximum DWI gradient std dev = 0.009158917 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 1.85940 # 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 2.553221 -1.172675 -0.221431 2 6 0 1.474382 -1.395681 0.556754 3 6 0 0.547122 -0.317631 0.927058 4 6 0 0.834435 1.034174 0.397070 5 6 0 2.008397 1.186315 -0.472536 6 6 0 2.826356 0.152969 -0.756830 7 1 0 3.247951 -1.970977 -0.481561 8 1 0 1.251313 -2.387810 0.949105 9 1 0 2.189165 2.183511 -0.875420 10 1 0 3.701555 0.267906 -1.393288 11 8 0 -1.857890 1.116389 -0.482594 12 16 0 -2.068632 -0.283611 -0.330067 13 8 0 -1.792973 -1.404444 -1.150515 14 6 0 0.030175 2.091517 0.633801 15 1 0 0.176165 3.058056 0.169961 16 1 0 -0.824867 2.072170 1.297471 17 6 0 -0.549478 -0.590821 1.672883 18 1 0 -1.181203 0.167565 2.115652 19 1 0 -0.782558 -1.587468 2.021452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348776 0.000000 3 C 2.464663 1.469398 0.000000 4 C 2.864777 2.517782 1.480140 0.000000 5 C 2.434075 2.830427 2.521120 1.468860 0.000000 6 C 1.455536 2.439601 2.872604 2.464905 1.348215 7 H 1.089773 2.134153 3.465868 3.953224 3.391913 8 H 2.131121 1.089963 2.186782 3.491204 3.920283 9 H 3.438636 3.920798 3.492986 2.185292 1.090592 10 H 2.183390 3.395657 3.959458 3.465966 2.134957 11 O 4.976537 4.300556 3.134903 2.833581 3.866933 12 S 4.707841 3.817867 2.902360 3.270029 4.336260 13 O 4.450429 3.686524 3.312630 3.904504 4.649958 14 C 4.213328 3.775212 2.481377 1.349390 2.440643 15 H 4.868538 4.655186 3.479378 2.140327 2.696904 16 H 4.924181 4.226252 2.780415 2.154401 3.456161 17 C 3.681539 2.447357 1.354038 2.486669 3.782032 18 H 4.604793 3.453409 2.152969 2.786993 4.232035 19 H 4.041040 2.697388 2.139680 3.482282 4.658678 6 7 8 9 10 6 C 0.000000 7 H 2.182811 0.000000 8 H 3.441880 2.491409 0.000000 9 H 2.131473 4.305336 5.010533 0.000000 10 H 1.088238 2.459593 4.306195 2.495005 0.000000 11 O 4.790151 5.966694 4.898604 4.203774 5.697079 12 S 4.932914 5.579984 4.133519 4.951055 5.893189 13 O 4.890677 5.116579 3.826630 5.367171 5.748524 14 C 3.675657 5.301130 4.653491 2.635802 4.573148 15 H 4.040048 5.928872 5.605397 2.431012 4.759943 16 H 4.608135 6.008314 4.931867 3.717290 5.566331 17 C 4.225280 4.578966 2.644972 4.657353 5.311318 18 H 4.930709 5.562039 3.715899 4.936591 6.013655 19 H 4.875678 4.759954 2.434565 5.607432 5.933812 11 12 13 14 15 11 O 0.000000 12 S 1.423965 0.000000 13 O 2.608626 1.416118 0.000000 14 C 2.400417 3.312894 4.327748 0.000000 15 H 2.886743 4.056586 5.053224 1.081969 0.000000 16 H 2.269204 3.121785 4.360816 1.082556 1.801476 17 C 3.045092 2.532591 3.190587 2.934387 4.012435 18 H 2.847641 2.640575 3.676048 2.713837 3.739399 19 H 3.838935 2.980548 3.334038 4.015102 5.091961 16 17 18 19 16 H 0.000000 17 C 2.703385 0.000000 18 H 2.103311 1.081789 0.000000 19 H 3.730803 1.081264 1.802202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869842 0.7799728 0.6689193 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8544947608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000501 0.000228 0.000390 Rot= 1.000000 -0.000031 -0.000058 0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868120525325E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-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=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-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 -0.000098843 -0.000202132 -0.000346137 2 6 0.000073623 0.000046195 -0.000024595 3 6 0.000559816 0.000326063 0.000485482 4 6 0.000841806 0.000377021 0.000550900 5 6 0.000739556 0.000096889 0.000328110 6 6 0.000194094 -0.000184428 -0.000184632 7 1 -0.000042273 -0.000030390 -0.000061944 8 1 -0.000012877 0.000004751 -0.000013380 9 1 0.000086806 0.000006947 0.000039131 10 1 -0.000002405 -0.000035320 -0.000040162 11 8 -0.003232431 -0.000405540 -0.001017407 12 16 -0.002350061 -0.000951909 -0.002940641 13 8 -0.000464149 -0.000854122 -0.000397037 14 6 0.001757525 0.000886344 0.001409424 15 1 0.000250031 0.000070795 0.000262355 16 1 0.000104074 0.000060348 0.000018132 17 6 0.001368330 0.000656196 0.001670649 18 1 0.000088486 0.000054518 0.000061043 19 1 0.000138891 0.000077775 0.000200710 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232431 RMS 0.000856249 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 = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008090709 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 2.12504 # 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 2.552340 -1.174280 -0.223964 2 6 0 1.475064 -1.395368 0.556492 3 6 0 0.550974 -0.315324 0.930829 4 6 0 0.840421 1.037282 0.401156 5 6 0 2.014070 1.187033 -0.470089 6 6 0 2.827837 0.151722 -0.758164 7 1 0 3.244273 -1.973940 -0.487226 8 1 0 1.250172 -2.387439 0.948010 9 1 0 2.196974 2.184353 -0.871703 10 1 0 3.701711 0.264810 -1.396825 11 8 0 -1.875435 1.114020 -0.487899 12 16 0 -2.075031 -0.286186 -0.337928 13 8 0 -1.795502 -1.409037 -1.152777 14 6 0 0.043058 2.097423 0.643849 15 1 0 0.197095 3.067199 0.189731 16 1 0 -0.818039 2.076110 1.299367 17 6 0 -0.539402 -0.585908 1.684691 18 1 0 -1.174812 0.173434 2.120006 19 1 0 -0.771607 -1.581043 2.037719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348524 0.000000 3 C 2.465121 1.469886 0.000000 4 C 2.865737 2.518866 1.481174 0.000000 5 C 2.434360 2.830758 2.521963 1.469335 0.000000 6 C 1.455867 2.439632 2.873140 2.465372 1.347988 7 H 1.089740 2.134056 3.466373 3.954135 3.391967 8 H 2.130944 1.089985 2.186969 3.492228 3.920637 9 H 3.438933 3.921135 3.493826 2.185447 1.090594 10 H 2.183491 3.395526 3.960009 3.466472 2.134822 11 O 4.991109 4.314350 3.153295 2.858703 3.890231 12 S 4.713201 3.825369 2.916590 3.285981 4.348400 13 O 4.452139 3.690311 3.323188 3.917561 4.660309 14 C 4.213506 3.775958 2.482274 1.348550 2.440196 15 H 4.869134 4.656417 3.480793 2.139890 2.696624 16 H 4.923925 4.226269 2.780104 2.153239 3.455760 17 C 3.680764 2.446657 1.352939 2.487191 3.782409 18 H 4.604584 3.453630 2.152060 2.786009 4.231423 19 H 4.040952 2.697413 2.139269 3.483188 4.659543 6 7 8 9 10 6 C 0.000000 7 H 2.182948 0.000000 8 H 3.442004 2.491450 0.000000 9 H 2.131306 4.305351 5.010895 0.000000 10 H 1.088270 2.459394 4.306125 2.494921 0.000000 11 O 4.808308 5.978871 4.908305 4.228172 5.714180 12 S 4.940291 5.582633 4.138342 4.963719 5.898780 13 O 4.895606 5.114822 3.827102 5.378784 5.751580 14 C 3.675103 5.301236 4.654420 2.635111 4.572588 15 H 4.039717 5.929303 5.606873 2.430139 4.759503 16 H 4.607507 6.008094 4.931959 3.716930 5.565824 17 C 4.224919 4.578215 2.644010 4.658031 5.310979 18 H 4.930064 5.562120 3.716476 4.935896 6.013063 19 H 4.876006 4.759938 2.434200 5.608513 5.934125 11 12 13 14 15 11 O 0.000000 12 S 1.422288 0.000000 13 O 2.610415 1.415242 0.000000 14 C 2.434862 3.336432 4.347808 0.000000 15 H 2.927366 4.084871 5.080301 1.081858 0.000000 16 H 2.288673 3.137070 4.372036 1.082426 1.801124 17 C 3.065107 2.557143 3.210383 2.936474 4.015286 18 H 2.859500 2.657647 3.687897 2.713666 3.739247 19 H 3.854937 3.003210 3.355178 4.017171 5.095056 16 17 18 19 16 H 0.000000 17 C 2.704155 0.000000 18 H 2.102597 1.081593 0.000000 19 H 3.731231 1.081129 1.802091 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789898 0.7757406 0.6660880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4449217018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000503 0.000232 0.000386 Rot= 1.000000 -0.000030 -0.000058 0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909760855291E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.72D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-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 -0.000113036 -0.000197498 -0.000352795 2 6 0.000069075 0.000058147 -0.000018846 3 6 0.000557349 0.000329707 0.000470321 4 6 0.000833414 0.000358488 0.000535790 5 6 0.000749443 0.000096557 0.000350855 6 6 0.000201242 -0.000176425 -0.000163917 7 1 -0.000045539 -0.000029896 -0.000063229 8 1 -0.000013418 0.000006357 -0.000012010 9 1 0.000089349 0.000007437 0.000044693 10 1 -0.000000238 -0.000033480 -0.000035932 11 8 -0.003028493 -0.000394052 -0.000890533 12 16 -0.002221332 -0.000936645 -0.002677072 13 8 -0.000439221 -0.000780746 -0.000406267 14 6 0.001596239 0.000780895 0.001250730 15 1 0.000219186 0.000060382 0.000225439 16 1 0.000099162 0.000056307 0.000027002 17 6 0.001238348 0.000659959 0.001477649 18 1 0.000085621 0.000058062 0.000061048 19 1 0.000122848 0.000076445 0.000177072 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028493 RMS 0.000793298 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 = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007239891 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 2.39069 # 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 2.551306 -1.175955 -0.226757 2 6 0 1.475726 -1.394942 0.556263 3 6 0 0.555154 -0.312775 0.934739 4 6 0 0.846863 1.040447 0.405442 5 6 0 2.020236 1.187833 -0.467256 6 6 0 2.829518 0.150401 -0.759434 7 1 0 3.240081 -1.977155 -0.493469 8 1 0 1.248882 -2.386925 0.946927 9 1 0 2.205640 2.185354 -0.867216 10 1 0 3.702098 0.261618 -1.400240 11 8 0 -1.893232 1.111568 -0.492930 12 16 0 -2.081582 -0.288960 -0.345646 13 8 0 -1.798088 -1.413558 -1.155284 14 6 0 0.055702 2.103102 0.653483 15 1 0 0.217051 3.075659 0.208189 16 1 0 -0.810601 2.080209 1.301876 17 6 0 -0.529575 -0.580594 1.696000 18 1 0 -1.167935 0.179796 2.124688 19 1 0 -0.761150 -1.574232 2.053246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348312 0.000000 3 C 2.465517 1.470300 0.000000 4 C 2.866573 2.519789 1.482045 0.000000 5 C 2.434619 2.831043 2.522673 1.469737 0.000000 6 C 1.456148 2.439651 2.873584 2.465774 1.347803 7 H 1.089710 2.133977 3.466810 3.954928 3.392028 8 H 2.130795 1.090003 2.187123 3.493094 3.920943 9 H 3.439197 3.921427 3.494538 2.185577 1.090592 10 H 2.183576 3.395412 3.960468 3.466905 2.134712 11 O 5.005749 4.328195 3.172000 2.884484 3.914295 12 S 4.718532 3.832894 2.931268 3.302612 4.361263 13 O 4.453745 3.694266 3.334317 3.931129 4.671212 14 C 4.213677 3.776537 2.482945 1.347848 2.439911 15 H 4.869718 4.657434 3.481906 2.139547 2.696589 16 H 4.923590 4.226098 2.779649 2.152182 3.455401 17 C 3.680119 2.446098 1.351992 2.487548 3.782664 18 H 4.604358 3.453796 2.151196 2.784949 4.230691 19 H 4.040965 2.697540 2.138922 3.483892 4.660261 6 7 8 9 10 6 C 0.000000 7 H 2.183069 0.000000 8 H 3.442107 2.491491 0.000000 9 H 2.131168 4.305373 5.011211 0.000000 10 H 1.088300 2.459227 4.306070 2.494847 0.000000 11 O 4.826928 5.990919 4.917878 4.253687 5.731783 12 S 4.948047 5.584976 4.142969 4.977403 5.904766 13 O 4.900756 5.112611 3.827632 5.391196 5.754848 14 C 3.674701 5.301345 4.655118 2.634677 4.572203 15 H 4.039606 5.929753 5.608051 2.429738 4.759351 16 H 4.606911 6.007786 4.931810 3.716682 5.565353 17 C 4.224573 4.577605 2.643265 4.658535 5.310657 18 H 4.929367 5.562175 3.717013 4.935055 6.012407 19 H 4.876313 4.760038 2.434059 5.609405 5.934433 11 12 13 14 15 11 O 0.000000 12 S 1.420791 0.000000 13 O 2.612284 1.414427 0.000000 14 C 2.468956 3.359792 4.367502 0.000000 15 H 2.966903 4.112312 5.106164 1.081752 0.000000 16 H 2.309044 3.153202 4.383968 1.082321 1.800872 17 C 3.084540 2.581103 3.229981 2.937961 4.017365 18 H 2.871616 2.675263 3.700553 2.713087 3.738607 19 H 3.870161 3.024921 3.375756 4.018627 5.097313 16 17 18 19 16 H 0.000000 17 C 2.704474 0.000000 18 H 2.101494 1.081421 0.000000 19 H 3.731211 1.081003 1.801996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712874 0.7714568 0.6631870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0373391341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 -0.000058 0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948050640898E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.80D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-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 -0.000123223 -0.000189654 -0.000350677 2 6 0.000061895 0.000066387 -0.000016440 3 6 0.000544307 0.000326736 0.000447036 4 6 0.000812927 0.000338160 0.000512468 5 6 0.000748564 0.000094712 0.000364631 6 6 0.000206381 -0.000165585 -0.000139795 7 1 -0.000047704 -0.000028556 -0.000062889 8 1 -0.000013955 0.000007553 -0.000011064 9 1 0.000090432 0.000007399 0.000048753 10 1 0.000002020 -0.000031324 -0.000031160 11 8 -0.002813729 -0.000385886 -0.000772973 12 16 -0.002080703 -0.000913820 -0.002395946 13 8 -0.000409921 -0.000699105 -0.000412852 14 6 0.001441659 0.000688798 0.001093949 15 1 0.000191227 0.000051928 0.000190743 16 1 0.000093494 0.000052579 0.000031936 17 6 0.001108079 0.000647044 0.001291275 18 1 0.000081494 0.000059453 0.000059485 19 1 0.000106755 0.000073181 0.000153519 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813729 RMS 0.000728329 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006570105 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 2.65633 # 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 2.550122 -1.177693 -0.229778 2 6 0 1.476349 -1.394413 0.556036 3 6 0 0.559617 -0.310001 0.938752 4 6 0 0.853730 1.043679 0.409897 5 6 0 2.026900 1.188713 -0.464046 6 6 0 2.831420 0.149020 -0.760604 7 1 0 3.235406 -1.980595 -0.500228 8 1 0 1.247412 -2.386284 0.945809 9 1 0 2.215170 2.186506 -0.861977 10 1 0 3.702765 0.258345 -1.403459 11 8 0 -1.911277 1.108991 -0.497699 12 16 0 -2.088282 -0.291942 -0.353154 13 8 0 -1.800717 -1.417954 -1.158061 14 6 0 0.068156 2.108616 0.662658 15 1 0 0.236145 3.083537 0.225302 16 1 0 -0.802637 2.084501 1.304823 17 6 0 -0.520013 -0.574939 1.706785 18 1 0 -1.160647 0.186590 2.129637 19 1 0 -0.751252 -1.567120 2.067921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348133 0.000000 3 C 2.465860 1.470652 0.000000 4 C 2.867302 2.520575 1.482781 0.000000 5 C 2.434855 2.831292 2.523273 1.470081 0.000000 6 C 1.456389 2.439661 2.873952 2.466119 1.347650 7 H 1.089682 2.133913 3.467188 3.955620 3.392095 8 H 2.130670 1.090020 2.187250 3.493828 3.921211 9 H 3.439433 3.921683 3.495143 2.185688 1.090589 10 H 2.183647 3.395314 3.960852 3.467276 2.134620 11 O 5.020437 4.342050 3.190963 2.910887 3.939128 12 S 4.723830 3.840398 2.946305 3.319874 4.374855 13 O 4.455248 3.698357 3.345947 3.945151 4.682630 14 C 4.213837 3.776981 2.483439 1.347259 2.439746 15 H 4.870284 4.658275 3.482779 2.139278 2.696732 16 H 4.923200 4.225790 2.779098 2.151222 3.455085 17 C 3.679582 2.445654 1.351173 2.487773 3.782822 18 H 4.604120 3.453917 2.150376 2.783851 4.229882 19 H 4.041057 2.697745 2.138632 3.484434 4.660858 6 7 8 9 10 6 C 0.000000 7 H 2.183176 0.000000 8 H 3.442193 2.491531 0.000000 9 H 2.131053 4.305400 5.011492 0.000000 10 H 1.088327 2.459086 4.306029 2.494783 0.000000 11 O 4.846013 6.002823 4.927269 4.280339 5.749910 12 S 4.956201 5.587023 4.147339 4.992124 5.911191 13 O 4.906126 5.109974 3.828188 5.404363 5.758343 14 C 3.674414 5.301454 4.655635 2.634435 4.571949 15 H 4.039660 5.930210 5.608987 2.429687 4.759414 16 H 4.606348 6.007412 4.931482 3.716528 5.564915 17 C 4.224243 4.577111 2.642697 4.658899 5.310352 18 H 4.928641 5.562208 3.717510 4.934121 6.011713 19 H 4.876600 4.760229 2.434096 5.610139 5.934734 11 12 13 14 15 11 O 0.000000 12 S 1.419449 0.000000 13 O 2.614145 1.413674 0.000000 14 C 2.502765 3.383013 4.386844 0.000000 15 H 3.005493 4.139014 5.130880 1.081653 0.000000 16 H 2.330191 3.170056 4.396494 1.082237 1.800696 17 C 3.103383 2.604400 3.249341 2.938981 4.018833 18 H 2.883950 2.693279 3.713922 2.712225 3.737623 19 H 3.884538 3.045542 3.395672 4.019605 5.098903 16 17 18 19 16 H 0.000000 17 C 2.704455 0.000000 18 H 2.100132 1.081269 0.000000 19 H 3.730857 1.080885 1.801919 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638935 0.7671312 0.6602163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6322889124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 -0.000057 0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.983025843476E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128849 -0.000179237 -0.000340705 2 6 0.000052297 0.000071456 -0.000017770 3 6 0.000522284 0.000318519 0.000416865 4 6 0.000782873 0.000317109 0.000482658 5 6 0.000738749 0.000091315 0.000370175 6 6 0.000210306 -0.000152984 -0.000113405 7 1 -0.000048743 -0.000026547 -0.000061061 8 1 -0.000014587 0.000008395 -0.000010659 9 1 0.000090199 0.000006841 0.000051347 10 1 0.000004331 -0.000029006 -0.000026099 11 8 -0.002598966 -0.000379576 -0.000666470 12 16 -0.001936185 -0.000885571 -0.002113701 13 8 -0.000378420 -0.000615510 -0.000416533 14 6 0.001298837 0.000610474 0.000945761 15 1 0.000166857 0.000045116 0.000159660 16 1 0.000087474 0.000049307 0.000033757 17 6 0.000983443 0.000622079 0.001118017 18 1 0.000076559 0.000059148 0.000056865 19 1 0.000091542 0.000068672 0.000131297 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598966 RMS 0.000664455 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 = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006070929 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 2.92198 # 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 2.548807 -1.179478 -0.232985 2 6 0 1.476903 -1.393792 0.555774 3 6 0 0.564310 -0.307022 0.942819 4 6 0 0.860986 1.046983 0.414478 5 6 0 2.034059 1.189666 -0.460478 6 6 0 2.833567 0.147594 -0.761631 7 1 0 3.230295 -1.984225 -0.507412 8 1 0 1.245716 -2.385532 0.944591 9 1 0 2.225553 2.187787 -0.856025 10 1 0 3.703764 0.255007 -1.406402 11 8 0 -1.929565 1.106254 -0.502210 12 16 0 -2.095123 -0.295139 -0.360392 13 8 0 -1.803375 -1.422182 -1.161127 14 6 0 0.080468 2.114024 0.671345 15 1 0 0.254521 3.090937 0.241088 16 1 0 -0.794219 2.089027 1.308046 17 6 0 -0.510731 -0.569001 1.717030 18 1 0 -1.153014 0.193758 2.134801 19 1 0 -0.741948 -1.559783 2.081673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347980 0.000000 3 C 2.466156 1.470952 0.000000 4 C 2.867939 2.521250 1.483405 0.000000 5 C 2.435070 2.831510 2.523783 1.470376 0.000000 6 C 1.456597 2.439665 2.874257 2.466416 1.347524 7 H 1.089657 2.133860 3.467514 3.956226 3.392163 8 H 2.130563 1.090034 2.187356 3.494453 3.921447 9 H 3.439644 3.921908 3.495661 2.185785 1.090584 10 H 2.183708 3.395230 3.961173 3.467595 2.134544 11 O 5.035164 4.355868 3.210120 2.937858 3.964722 12 S 4.729098 3.847826 2.961601 3.337708 4.389169 13 O 4.456663 3.702537 3.357990 3.959561 4.694525 14 C 4.213984 3.777321 2.483800 1.346761 2.439667 15 H 4.870825 4.658973 3.483463 2.139068 2.696994 16 H 4.922776 4.225392 2.778496 2.150355 3.454806 17 C 3.679132 2.445298 1.350462 2.487901 3.782910 18 H 4.603875 3.453998 2.149605 2.782751 4.229035 19 H 4.041205 2.698003 2.138389 3.484848 4.661353 6 7 8 9 10 6 C 0.000000 7 H 2.183271 0.000000 8 H 3.442266 2.491568 0.000000 9 H 2.130957 4.305429 5.011742 0.000000 10 H 1.088352 2.458966 4.305998 2.494727 0.000000 11 O 4.865569 6.014586 4.936418 4.308122 5.768587 12 S 4.964775 5.588801 4.151377 5.007875 5.918098 13 O 4.911724 5.106963 3.828714 5.418232 5.762092 14 C 3.674210 5.301558 4.656015 2.634329 4.571789 15 H 4.039825 5.930661 5.609732 2.429877 4.759622 16 H 4.605818 6.006994 4.931036 3.716447 5.564505 17 C 4.223931 4.576710 2.642264 4.659157 5.310065 18 H 4.927908 5.562220 3.717962 4.933144 6.011004 19 H 4.876866 4.760486 2.434261 5.610741 5.935022 11 12 13 14 15 11 O 0.000000 12 S 1.418247 0.000000 13 O 2.615929 1.412982 0.000000 14 C 2.536349 3.406133 4.405856 0.000000 15 H 3.043302 4.165106 5.154550 1.081561 0.000000 16 H 2.351994 3.187520 4.409512 1.082169 1.800577 17 C 3.121633 2.626971 3.268429 2.939659 4.019845 18 H 2.896465 2.711564 3.727918 2.711200 3.736435 19 H 3.898030 3.064978 3.414866 4.020230 5.099989 16 17 18 19 16 H 0.000000 17 C 2.704209 0.000000 18 H 2.098643 1.081138 0.000000 19 H 3.730287 1.080775 1.801861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5568246 0.7627738 0.6571767 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2302825271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 -0.000055 0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101483528416E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-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 -0.000129819 -0.000166892 -0.000324206 2 6 0.000040584 0.000073909 -0.000022691 3 6 0.000493235 0.000306369 0.000381359 4 6 0.000745742 0.000296037 0.000448051 5 6 0.000721668 0.000086532 0.000368417 6 6 0.000213688 -0.000139532 -0.000085727 7 1 -0.000048702 -0.000024066 -0.000057993 8 1 -0.000015373 0.000008949 -0.000010828 9 1 0.000088814 0.000005830 0.000052582 10 1 0.000006674 -0.000026644 -0.000020939 11 8 -0.002391294 -0.000373883 -0.000571007 12 16 -0.001792953 -0.000853319 -0.001842398 13 8 -0.000346500 -0.000534511 -0.000416829 14 6 0.001169860 0.000544558 0.000810276 15 1 0.000146103 0.000039576 0.000132767 16 1 0.000081425 0.000046468 0.000033350 17 6 0.000867871 0.000589469 0.000961128 18 1 0.000071245 0.000057611 0.000053574 19 1 0.000077734 0.000063539 0.000111116 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391294 RMS 0.000603656 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005740990 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 3.18763 # 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 2.547385 -1.181296 -0.236326 2 6 0 1.477357 -1.393089 0.555431 3 6 0 0.569175 -0.303857 0.946877 4 6 0 0.868588 1.050361 0.419135 5 6 0 2.041701 1.190683 -0.456577 6 6 0 2.835989 0.146138 -0.762468 7 1 0 3.224815 -1.988007 -0.514912 8 1 0 1.243740 -2.384688 0.943192 9 1 0 2.236764 2.189175 -0.849420 10 1 0 3.705158 0.251620 -1.408982 11 8 0 -1.948090 1.103335 -0.506459 12 16 0 -2.102095 -0.298553 -0.367313 13 8 0 -1.806052 -1.426208 -1.164490 14 6 0 0.092683 2.119377 0.679525 15 1 0 0.272326 3.097953 0.255605 16 1 0 -0.785409 2.093822 1.311407 17 6 0 -0.501737 -0.562825 1.726725 18 1 0 -1.145093 0.201245 2.140133 19 1 0 -0.733252 -1.552280 2.094469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347849 0.000000 3 C 2.466412 1.471207 0.000000 4 C 2.868498 2.521829 1.483936 0.000000 5 C 2.435265 2.831700 2.524217 1.470632 0.000000 6 C 1.456777 2.439664 2.874509 2.466672 1.347419 7 H 1.089635 2.133816 3.467797 3.956757 3.392231 8 H 2.130471 1.090048 2.187444 3.494987 3.921655 9 H 3.439832 3.922107 3.496104 2.185871 1.090578 10 H 2.183760 3.395156 3.961442 3.467871 2.134480 11 O 5.049932 4.369603 3.229396 2.965334 3.991059 12 S 4.734349 3.855119 2.977046 3.356043 4.404184 13 O 4.458013 3.706750 3.370347 3.974287 4.706853 14 C 4.214118 3.777584 2.484067 1.346339 2.439646 15 H 4.871331 4.659555 3.484005 2.138903 2.697326 16 H 4.922336 4.224945 2.777885 2.149574 3.454559 17 C 3.678752 2.445011 1.349844 2.487961 3.782946 18 H 4.603626 3.454044 2.148883 2.781679 4.228185 19 H 4.041388 2.698290 2.138187 3.485165 4.661765 6 7 8 9 10 6 C 0.000000 7 H 2.183356 0.000000 8 H 3.442327 2.491602 0.000000 9 H 2.130876 4.305460 5.011963 0.000000 10 H 1.088376 2.458865 4.305975 2.494677 0.000000 11 O 4.885610 6.026228 4.945257 4.337012 5.787848 12 S 4.973789 5.590350 4.154996 5.024630 5.925534 13 O 4.917564 5.103645 3.829130 5.432736 5.766135 14 C 3.674064 5.301654 4.656292 2.634317 4.571691 15 H 4.040056 5.931094 5.610327 2.430221 4.759916 16 H 4.605318 6.006552 4.930525 3.716422 5.564119 17 C 4.223639 4.576382 2.641931 4.659336 5.309797 18 H 4.927184 5.562210 3.718365 4.932164 6.010298 19 H 4.877109 4.760780 2.434510 5.611235 5.935293 11 12 13 14 15 11 O 0.000000 12 S 1.417169 0.000000 13 O 2.617588 1.412352 0.000000 14 C 2.569758 3.429185 4.424563 0.000000 15 H 3.080501 4.190722 5.177292 1.081476 0.000000 16 H 2.374347 3.205498 4.422938 1.082116 1.800500 17 C 3.139289 2.648770 3.287216 2.940097 4.020530 18 H 2.909127 2.730006 3.742459 2.710110 3.735162 19 H 3.910620 3.083170 3.433309 4.020610 5.100713 16 17 18 19 16 H 0.000000 17 C 2.703836 0.000000 18 H 2.097142 1.081025 0.000000 19 H 3.729606 1.080674 1.801818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500968 0.7583943 0.6540693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8318339931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 -0.000052 0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104369119536E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.09D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-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 -0.000126503 -0.000153264 -0.000302803 2 6 0.000027280 0.000074258 -0.000030603 3 6 0.000459217 0.000291490 0.000342297 4 6 0.000703882 0.000275384 0.000410289 5 6 0.000698851 0.000080696 0.000360519 6 6 0.000216949 -0.000125987 -0.000057682 7 1 -0.000047680 -0.000021315 -0.000053985 8 1 -0.000016315 0.000009289 -0.000011523 9 1 0.000086464 0.000004469 0.000052644 10 1 0.000009045 -0.000024329 -0.000015814 11 8 -0.002195007 -0.000367879 -0.000485718 12 16 -0.001654238 -0.000817983 -0.001590175 13 8 -0.000315505 -0.000459153 -0.000413339 14 6 0.001054908 0.000488967 0.000689508 15 1 0.000128639 0.000034983 0.000110075 16 1 0.000075551 0.000043950 0.000031504 17 6 0.000763048 0.000552898 0.000821643 18 1 0.000065876 0.000055256 0.000049896 19 1 0.000065538 0.000058269 0.000093268 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195007 RMS 0.000547072 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005571766 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 3.45327 # 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 2.545888 -1.183132 -0.239747 2 6 0 1.477676 -1.392316 0.554957 3 6 0 0.574152 -0.300528 0.950859 4 6 0 0.876491 1.053809 0.423814 5 6 0 2.049809 1.191752 -0.452377 6 6 0 2.838719 0.144664 -0.763066 7 1 0 3.219045 -1.991901 -0.522607 8 1 0 1.241420 -2.383771 0.941519 9 1 0 2.248759 2.190639 -0.842234 10 1 0 3.707012 0.248201 -1.411107 11 8 0 -1.966844 1.100218 -0.510435 12 16 0 -2.109187 -0.302183 -0.373879 13 8 0 -1.808738 -1.430010 -1.168150 14 6 0 0.104841 2.124716 0.687194 15 1 0 0.289699 3.104670 0.268938 16 1 0 -0.776257 2.098909 1.314795 17 6 0 -0.493036 -0.556451 1.735866 18 1 0 -1.136933 0.209011 2.145588 19 1 0 -0.725162 -1.544656 2.106303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347735 0.000000 3 C 2.466633 1.471426 0.000000 4 C 2.868990 2.522330 1.484390 0.000000 5 C 2.435442 2.831866 2.524587 1.470855 0.000000 6 C 1.456933 2.439658 2.874718 2.466894 1.347331 7 H 1.089614 2.133780 3.468041 3.957224 3.392299 8 H 2.130390 1.090060 2.187518 3.495447 3.921837 9 H 3.440001 3.922280 3.496485 2.185951 1.090570 10 H 2.183806 3.395091 3.961667 3.468110 2.134426 11 O 5.064752 4.383207 3.248712 2.993248 4.018116 12 S 4.739598 3.862216 2.992531 3.374804 4.419870 13 O 4.459333 3.710935 3.382912 3.989256 4.719572 14 C 4.214237 3.777788 2.484267 1.345978 2.439661 15 H 4.871796 4.660041 3.484438 2.138772 2.697692 16 H 4.921894 4.224478 2.777291 2.148873 3.454342 17 C 3.678429 2.444774 1.349304 2.487975 3.782947 18 H 4.603374 3.454060 2.148212 2.780659 4.227355 19 H 4.041587 2.698588 2.138018 3.485409 4.662107 6 7 8 9 10 6 C 0.000000 7 H 2.183432 0.000000 8 H 3.442377 2.491633 0.000000 9 H 2.130806 4.305491 5.012159 0.000000 10 H 1.088398 2.458780 4.305958 2.494631 0.000000 11 O 4.906154 6.037781 4.953717 4.366969 5.807735 12 S 4.983264 5.591720 4.158107 5.042341 5.933543 13 O 4.923673 5.100104 3.829338 5.447807 5.770522 14 C 3.673956 5.301738 4.656496 2.634365 4.571632 15 H 4.040319 5.931497 5.610805 2.430653 4.760252 16 H 4.604848 6.006097 4.929987 3.716437 5.563754 17 C 4.223366 4.576108 2.641670 4.659457 5.309549 18 H 4.926481 5.562178 3.718717 4.931211 6.009610 19 H 4.877328 4.761089 2.434806 5.611640 5.935544 11 12 13 14 15 11 O 0.000000 12 S 1.416205 0.000000 13 O 2.619092 1.411783 0.000000 14 C 2.603034 3.452192 4.442991 0.000000 15 H 3.117248 4.215983 5.199230 1.081397 0.000000 16 H 2.397154 3.223905 4.436699 1.082073 1.800454 17 C 3.156348 2.669761 3.305675 2.940379 4.020990 18 H 2.921894 2.748511 3.757469 2.709030 3.733891 19 H 3.922302 3.100092 3.450989 4.020829 5.101185 16 17 18 19 16 H 0.000000 17 C 2.703415 0.000000 18 H 2.095714 1.080929 0.000000 19 H 3.728895 1.080581 1.801789 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5437267 0.7540020 0.6508960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4374738119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000506 0.000252 0.000321 Rot= 1.000000 -0.000022 -0.000049 0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106983538669E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-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 -0.000119546 -0.000138964 -0.000278194 2 6 0.000013017 0.000073004 -0.000040610 3 6 0.000422307 0.000274867 0.000301520 4 6 0.000659344 0.000255423 0.000370997 5 6 0.000671724 0.000074211 0.000347807 6 6 0.000220250 -0.000112954 -0.000030133 7 1 -0.000045835 -0.000018473 -0.000049388 8 1 -0.000017360 0.000009501 -0.000012636 9 1 0.000083341 0.000002894 0.000051737 10 1 0.000011388 -0.000022134 -0.000010860 11 8 -0.002012321 -0.000361043 -0.000409492 12 16 -0.001521975 -0.000780271 -0.001361825 13 8 -0.000286380 -0.000391062 -0.000405879 14 6 0.000953042 0.000441593 0.000583849 15 1 0.000113975 0.000031080 0.000091263 16 1 0.000069979 0.000041634 0.000028840 17 6 0.000669402 0.000515089 0.000699181 18 1 0.000060671 0.000052412 0.000046028 19 1 0.000054976 0.000053193 0.000077795 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012321 RMS 0.000495237 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005553103 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 3.71892 # 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 2.544353 -1.184967 -0.243193 2 6 0 1.477827 -1.391483 0.554303 3 6 0 0.579184 -0.297055 0.954700 4 6 0 0.884650 1.057320 0.428460 5 6 0 2.058359 1.192860 -0.447914 6 6 0 2.841790 0.143185 -0.763379 7 1 0 3.213069 -1.995867 -0.530380 8 1 0 1.238696 -2.382799 0.939482 9 1 0 2.261485 2.192150 -0.834548 10 1 0 3.709391 0.244768 -1.412689 11 8 0 -1.985819 1.096896 -0.514120 12 16 0 -2.116385 -0.306022 -0.380067 13 8 0 -1.811429 -1.433576 -1.172097 14 6 0 0.116969 2.130069 0.694356 15 1 0 0.306761 3.111159 0.281188 16 1 0 -0.766804 2.104297 1.318124 17 6 0 -0.484632 -0.549908 1.744452 18 1 0 -1.128574 0.217023 2.151126 19 1 0 -0.717668 -1.536940 2.117189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347637 0.000000 3 C 2.466825 1.471615 0.000000 4 C 2.869423 2.522763 1.484779 0.000000 5 C 2.435603 2.832010 2.524902 1.471053 0.000000 6 C 1.457070 2.439649 2.874890 2.467088 1.347256 7 H 1.089594 2.133748 3.468253 3.957633 3.392364 8 H 2.130320 1.090072 2.187583 3.495843 3.921996 9 H 3.440151 3.922429 3.496811 2.186025 1.090563 10 H 2.183845 3.395033 3.961856 3.468319 2.134379 11 O 5.079642 4.396636 3.267992 3.021526 4.045858 12 S 4.744866 3.869061 3.007951 3.393910 4.436185 13 O 4.460662 3.715029 3.395582 4.004397 4.732639 14 C 4.214339 3.777946 2.484422 1.345669 2.439700 15 H 4.872217 4.660447 3.484789 2.138667 2.698066 16 H 4.921456 4.224011 2.776734 2.148247 3.454151 17 C 3.678149 2.444575 1.348832 2.487961 3.782924 18 H 4.603121 3.454050 2.147591 2.779702 4.226559 19 H 4.041790 2.698883 2.137877 3.485601 4.662390 6 7 8 9 10 6 C 0.000000 7 H 2.183502 0.000000 8 H 3.442419 2.491659 0.000000 9 H 2.130745 4.305521 5.012329 0.000000 10 H 1.088418 2.458709 4.305944 2.494589 0.000000 11 O 4.927221 6.049288 4.961727 4.397937 5.828291 12 S 4.993217 5.592964 4.160622 5.060945 5.942167 13 O 4.930079 5.096425 3.829237 5.463375 5.775308 14 C 3.673874 5.301807 4.656645 2.634454 4.571596 15 H 4.040589 5.931861 5.611188 2.431129 4.760599 16 H 4.604407 6.005639 4.929446 3.716484 5.563408 17 C 4.223112 4.575877 2.641463 4.659537 5.309320 18 H 4.925807 5.562123 3.719022 4.930302 6.008947 19 H 4.877523 4.761400 2.435124 5.611971 5.935771 11 12 13 14 15 11 O 0.000000 12 S 1.415344 0.000000 13 O 2.620427 1.411272 0.000000 14 C 2.636206 3.475169 4.461159 0.000000 15 H 3.153679 4.240993 5.220478 1.081326 0.000000 16 H 2.420325 3.242663 4.450730 1.082038 1.800430 17 C 3.172802 2.689922 3.323781 2.940562 4.021301 18 H 2.934720 2.766999 3.772875 2.708007 3.732677 19 H 3.933076 3.115742 3.467910 4.020949 5.101488 16 17 18 19 16 H 0.000000 17 C 2.702995 0.000000 18 H 2.094415 1.080846 0.000000 19 H 3.728207 1.080495 1.801772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5377302 0.7496054 0.6476592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0477458957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 -0.000045 0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109351684185E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-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 -0.000109821 -0.000124529 -0.000252020 2 6 -0.000001424 0.000070616 -0.000051659 3 6 0.000384321 0.000257349 0.000260736 4 6 0.000613849 0.000236320 0.000331638 5 6 0.000641577 0.000067485 0.000331706 6 6 0.000223461 -0.000100883 -0.000003908 7 1 -0.000043351 -0.000015686 -0.000044519 8 1 -0.000018426 0.000009662 -0.000014027 9 1 0.000079650 0.000001232 0.000050113 10 1 0.000013639 -0.000020109 -0.000006187 11 8 -0.001843956 -0.000353147 -0.000341268 12 16 -0.001397318 -0.000740677 -0.001159375 13 8 -0.000259663 -0.000330925 -0.000394621 14 6 0.000862806 0.000400575 0.000492555 15 1 0.000101606 0.000027682 0.000075830 16 1 0.000064748 0.000039420 0.000025780 17 6 0.000586597 0.000477817 0.000592578 18 1 0.000055767 0.000049307 0.000042102 19 1 0.000045938 0.000048491 0.000064548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843956 RMS 0.000448259 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005664441 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 3.98457 # 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 2.542815 -1.186789 -0.246613 2 6 0 1.477782 -1.390599 0.553424 3 6 0 0.584219 -0.293458 0.958337 4 6 0 0.893021 1.060887 0.433020 5 6 0 2.067324 1.193993 -0.443225 6 6 0 2.845232 0.141712 -0.763364 7 1 0 3.206969 -1.999869 -0.538122 8 1 0 1.235513 -2.381789 0.936996 9 1 0 2.274885 2.193680 -0.826440 10 1 0 3.712358 0.241335 -1.413644 11 8 0 -2.005005 1.093368 -0.517490 12 16 0 -2.123672 -0.310062 -0.385866 13 8 0 -1.814122 -1.436904 -1.176312 14 6 0 0.129090 2.135454 0.701020 15 1 0 0.323608 3.117473 0.292455 16 1 0 -0.757092 2.109984 1.321327 17 6 0 -0.476526 -0.543219 1.752483 18 1 0 -1.120051 0.225259 2.156703 19 1 0 -0.710755 -1.529151 2.127150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347550 0.000000 3 C 2.466991 1.471778 0.000000 4 C 2.869803 2.523139 1.485115 0.000000 5 C 2.435749 2.832135 2.525171 1.471228 0.000000 6 C 1.457190 2.439636 2.875032 2.467255 1.347192 7 H 1.089576 2.133721 3.468436 3.957992 3.392426 8 H 2.130257 1.090082 2.187640 3.496185 3.922135 9 H 3.440285 3.922557 3.497090 2.186095 1.090555 10 H 2.183880 3.394981 3.962014 3.468501 2.134340 11 O 5.094621 4.409848 3.287161 3.050095 4.074249 12 S 4.750173 3.875604 3.023215 3.413285 4.453081 13 O 4.462040 3.718974 3.408260 4.019644 4.746016 14 C 4.214425 3.778069 2.484545 1.345403 2.439754 15 H 4.872591 4.660787 3.485077 2.138582 2.698434 16 H 4.921029 4.223555 2.776222 2.147688 3.453984 17 C 3.677905 2.444405 1.348417 2.487930 3.782884 18 H 4.602869 3.454018 2.147018 2.778816 4.225806 19 H 4.041990 2.699168 2.137760 3.485752 4.662624 6 7 8 9 10 6 C 0.000000 7 H 2.183565 0.000000 8 H 3.442452 2.491681 0.000000 9 H 2.130692 4.305550 5.012477 0.000000 10 H 1.088438 2.458649 4.305932 2.494551 0.000000 11 O 4.948829 6.060793 4.969225 4.429853 5.849555 12 S 5.003660 5.594137 4.162468 5.080368 5.951438 13 O 4.936815 5.092698 3.828727 5.479374 5.780554 14 C 3.673807 5.301859 4.656752 2.634571 4.571575 15 H 4.040853 5.932185 5.611496 2.431626 4.760942 16 H 4.603995 6.005182 4.928915 3.716556 5.563083 17 C 4.222877 4.575678 2.641294 4.659584 5.309109 18 H 4.925164 5.562048 3.719283 4.929444 6.008312 19 H 4.877694 4.761702 2.435450 5.612238 5.935973 11 12 13 14 15 11 O 0.000000 12 S 1.414575 0.000000 13 O 2.621595 1.410815 0.000000 14 C 2.669283 3.498115 4.479084 0.000000 15 H 3.189898 4.265829 5.241137 1.081260 0.000000 16 H 2.443776 3.261698 4.464967 1.082010 1.800423 17 C 3.188643 2.709242 3.341508 2.940686 4.021512 18 H 2.947553 2.785405 3.788602 2.707067 3.731551 19 H 3.942945 3.130138 3.484077 4.021009 5.101679 16 17 18 19 16 H 0.000000 17 C 2.702610 0.000000 18 H 2.093271 1.080776 0.000000 19 H 3.727573 1.080417 1.801763 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5321218 0.7452125 0.6443622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6631969998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 -0.000040 0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111497746365E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098286 -0.000110416 -0.000225681 2 6 -0.000015263 0.000067521 -0.000062747 3 6 0.000346761 0.000239576 0.000221403 4 6 0.000568748 0.000218199 0.000293459 5 6 0.000609591 0.000060858 0.000313604 6 6 0.000226280 -0.000090049 0.000020263 7 1 -0.000040430 -0.000013054 -0.000039654 8 1 -0.000019400 0.000009848 -0.000015536 9 1 0.000075580 -0.000000412 0.000048014 10 1 0.000015707 -0.000018285 -0.000001886 11 8 -0.001689608 -0.000344177 -0.000280193 12 16 -0.001280889 -0.000699736 -0.000982831 13 8 -0.000235596 -0.000278611 -0.000379971 14 6 0.000782560 0.000364457 0.000414183 15 1 0.000091071 0.000024662 0.000063224 16 1 0.000059846 0.000037240 0.000022569 17 6 0.000513838 0.000442058 0.000500276 18 1 0.000051221 0.000046082 0.000038205 19 1 0.000038268 0.000044237 0.000053299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689608 RMS 0.000405971 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005884550 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 4.25021 # 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 2.541310 -1.188584 -0.249965 2 6 0 1.477521 -1.389673 0.552283 3 6 0 0.589213 -0.289756 0.961717 4 6 0 0.901563 1.064500 0.437449 5 6 0 2.076679 1.195142 -0.438341 6 6 0 2.849071 0.140252 -0.762986 7 1 0 3.200822 -2.003877 -0.545741 8 1 0 1.231829 -2.380752 0.933991 9 1 0 2.288902 2.195205 -0.817979 10 1 0 3.715961 0.237915 -1.413908 11 8 0 -2.024387 1.089637 -0.520518 12 16 0 -2.131035 -0.314288 -0.391274 13 8 0 -1.816818 -1.439997 -1.180767 14 6 0 0.141210 2.140877 0.707195 15 1 0 0.340309 3.123651 0.302832 16 1 0 -0.747163 2.115952 1.324342 17 6 0 -0.468716 -0.536403 1.759962 18 1 0 -1.111398 0.233696 2.162278 19 1 0 -0.704402 -1.521303 2.136219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347474 0.000000 3 C 2.467134 1.471919 0.000000 4 C 2.870139 2.523465 1.485405 0.000000 5 C 2.435881 2.832242 2.525399 1.471385 0.000000 6 C 1.457296 2.439621 2.875146 2.467401 1.347137 7 H 1.089560 2.133698 3.468594 3.958306 3.392485 8 H 2.130201 1.090093 2.187690 3.496482 3.922255 9 H 3.440404 3.922666 3.497327 2.186162 1.090546 10 H 2.183911 3.394932 3.962144 3.468660 2.134306 11 O 5.109705 4.422809 3.306154 3.078883 4.103247 12 S 4.755542 3.881808 3.038246 3.432854 4.470510 13 O 4.463506 3.722722 3.420859 4.034937 4.759672 14 C 4.214493 3.778162 2.484646 1.345172 2.439817 15 H 4.872921 4.661069 3.485316 2.138512 2.698789 16 H 4.920615 4.223114 2.775756 2.147190 3.453842 17 C 3.677691 2.444258 1.348052 2.487889 3.782832 18 H 4.602616 3.453970 2.146491 2.777999 4.225096 19 H 4.042181 2.699439 2.137663 3.485874 4.662815 6 7 8 9 10 6 C 0.000000 7 H 2.183623 0.000000 8 H 3.442479 2.491701 0.000000 9 H 2.130645 4.305578 5.012603 0.000000 10 H 1.088456 2.458600 4.305921 2.494517 0.000000 11 O 4.970988 6.072337 4.976158 4.462648 5.871557 12 S 5.014602 5.595290 4.163588 5.100537 5.961382 13 O 4.943910 5.089001 3.827724 5.495748 5.786311 14 C 3.673751 5.301892 4.656824 2.634709 4.571563 15 H 4.041104 5.932466 5.611739 2.432127 4.761270 16 H 4.603610 6.004729 4.928400 3.716653 5.562779 17 C 4.222658 4.575506 2.641156 4.659605 5.308912 18 H 4.924553 5.561954 3.719508 4.928640 6.007705 19 H 4.877840 4.761991 2.435775 5.612449 5.936149 11 12 13 14 15 11 O 0.000000 12 S 1.413889 0.000000 13 O 2.622606 1.410408 0.000000 14 C 2.702258 3.521018 4.496769 0.000000 15 H 3.225973 4.290541 5.261287 1.081201 0.000000 16 H 2.467414 3.280930 4.479341 1.081987 1.800426 17 C 3.203858 2.727720 3.358831 2.940774 4.021659 18 H 2.960334 2.803671 3.804577 2.706221 3.730527 19 H 3.951914 3.143309 3.499496 4.021036 5.101796 16 17 18 19 16 H 0.000000 17 C 2.702273 0.000000 18 H 2.092293 1.080718 0.000000 19 H 3.727008 1.080345 1.801762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5269141 0.7408306 0.6410089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2843595339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 -0.000036 0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113444350525E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-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 -0.000085861 -0.000096954 -0.000200269 2 6 -0.000027800 0.000064067 -0.000073045 3 6 0.000310778 0.000222031 0.000184622 4 6 0.000525043 0.000201097 0.000257409 5 6 0.000576791 0.000054576 0.000294731 6 6 0.000228305 -0.000080570 0.000041817 7 1 -0.000037258 -0.000010636 -0.000034994 8 1 -0.000020185 0.000010118 -0.000017026 9 1 0.000071307 -0.000001967 0.000045664 10 1 0.000017507 -0.000016675 0.000001981 11 8 -0.001548338 -0.000334247 -0.000225597 12 16 -0.001172971 -0.000657946 -0.000830773 13 8 -0.000214187 -0.000233539 -0.000362563 14 6 0.000710695 0.000332151 0.000346976 15 1 0.000081976 0.000021933 0.000052912 16 1 0.000055241 0.000035063 0.000019335 17 6 0.000450122 0.000408248 0.000420629 18 1 0.000047049 0.000042819 0.000034402 19 1 0.000031785 0.000040432 0.000043788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548338 RMS 0.000368040 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006205146 at pt 95 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 4.51586 # 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 2.539869 -1.190342 -0.253218 2 6 0 1.477031 -1.388710 0.550855 3 6 0 0.594132 -0.285966 0.964802 4 6 0 0.910242 1.068147 0.441712 5 6 0 2.086399 1.196297 -0.433286 6 6 0 2.853324 0.138811 -0.762221 7 1 0 3.194694 -2.007864 -0.553167 8 1 0 1.227622 -2.379695 0.930420 9 1 0 2.303483 2.196708 -0.809216 10 1 0 3.720238 0.234516 -1.413431 11 8 0 -2.043948 1.085712 -0.523176 12 16 0 -2.138460 -0.318682 -0.396299 13 8 0 -1.819518 -1.442861 -1.185432 14 6 0 0.153327 2.146338 0.712887 15 1 0 0.356909 3.129719 0.312396 16 1 0 -0.737067 2.122174 1.327110 17 6 0 -0.461201 -0.529477 1.766891 18 1 0 -1.102646 0.242314 2.167807 19 1 0 -0.698591 -1.513406 2.144428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347408 0.000000 3 C 2.467258 1.472042 0.000000 4 C 2.870433 2.523749 1.485656 0.000000 5 C 2.436002 2.832335 2.525592 1.471526 0.000000 6 C 1.457390 2.439605 2.875238 2.467527 1.347089 7 H 1.089544 2.133678 3.468730 3.958579 3.392541 8 H 2.130152 1.090103 2.187737 3.496739 3.922360 9 H 3.440512 3.922759 3.497527 2.186227 1.090537 10 H 2.183939 3.394888 3.962251 3.468800 2.134277 11 O 5.124907 4.435493 3.324913 3.107821 4.132805 12 S 4.760989 3.887651 3.052986 3.452555 4.488425 13 O 4.465092 3.726240 3.433310 4.050228 4.773581 14 C 4.214543 3.778228 2.484728 1.344972 2.439889 15 H 4.873208 4.661302 3.485515 2.138452 2.699129 16 H 4.920214 4.222690 2.775337 2.146748 3.453723 17 C 3.677500 2.444129 1.347729 2.487843 3.782769 18 H 4.602366 3.453911 2.146009 2.777251 4.224426 19 H 4.042362 2.699695 2.137582 3.485972 4.662968 6 7 8 9 10 6 C 0.000000 7 H 2.183677 0.000000 8 H 3.442500 2.491718 0.000000 9 H 2.130604 4.305606 5.012711 0.000000 10 H 1.088473 2.458560 4.305911 2.494487 0.000000 11 O 4.993700 6.083953 4.982485 4.496252 5.894313 12 S 5.026043 5.596470 4.163948 5.121381 5.972012 13 O 4.951389 5.085402 3.826167 5.512453 5.792623 14 C 3.673703 5.301905 4.656866 2.634863 4.571558 15 H 4.041339 5.932704 5.611928 2.432627 4.761582 16 H 4.603254 6.004282 4.927899 3.716771 5.562498 17 C 4.222451 4.575354 2.641044 4.659602 5.308726 18 H 4.923969 5.561845 3.719705 4.927883 6.007124 19 H 4.877963 4.762266 2.436097 5.612611 5.936299 11 12 13 14 15 11 O 0.000000 12 S 1.413277 0.000000 13 O 2.623477 1.410047 0.000000 14 C 2.735104 3.543854 4.514209 0.000000 15 H 3.261941 4.315157 5.280986 1.081146 0.000000 16 H 2.491134 3.300275 4.493778 1.081968 1.800437 17 C 3.218436 2.745364 3.375723 2.940843 4.021763 18 H 2.973005 2.821749 3.820724 2.705470 3.729605 19 H 3.959988 3.155294 3.514174 4.021045 5.101865 16 17 18 19 16 H 0.000000 17 C 2.701993 0.000000 18 H 2.091481 1.080669 0.000000 19 H 3.726517 1.080279 1.801765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5221171 0.7364658 0.6376036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9117347150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 -0.000031 0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115212091506E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073332 -0.000084366 -0.000176527 2 6 -0.000038497 0.000060515 -0.000081975 3 6 0.000277147 0.000205049 0.000151134 4 6 0.000483397 0.000185023 0.000224107 5 6 0.000544007 0.000048772 0.000276042 6 6 0.000229192 -0.000072418 0.000060435 7 1 -0.000034010 -0.000008453 -0.000030682 8 1 -0.000020699 0.000010499 -0.000018381 9 1 0.000066971 -0.000003398 0.000043250 10 1 0.000018960 -0.000015279 0.000005374 11 8 -0.001418882 -0.000323519 -0.000176946 12 16 -0.001073581 -0.000615806 -0.000700944 13 8 -0.000195302 -0.000194883 -0.000343124 14 6 0.000645779 0.000302869 0.000289157 15 1 0.000074000 0.000019438 0.000044415 16 1 0.000050881 0.000032869 0.000016116 17 6 0.000394408 0.000376483 0.000352058 18 1 0.000043236 0.000039567 0.000030734 19 1 0.000026324 0.000037038 0.000035759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418882 RMS 0.000334050 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006617998 at pt 95 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 4.78151 # 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 2.538515 -1.192056 -0.256348 2 6 0 1.476310 -1.387714 0.549124 3 6 0 0.598950 -0.282105 0.967563 4 6 0 0.919026 1.071821 0.445781 5 6 0 2.096464 1.197451 -0.428075 6 6 0 2.858003 0.137392 -0.761051 7 1 0 3.188639 -2.011809 -0.560354 8 1 0 1.222885 -2.378620 0.926253 9 1 0 2.318587 2.198175 -0.800182 10 1 0 3.725211 0.231144 -1.412182 11 8 0 -2.063662 1.081603 -0.525438 12 16 0 -2.145935 -0.323226 -0.400953 13 8 0 -1.822228 -1.445503 -1.190278 14 6 0 0.165428 2.151830 0.718093 15 1 0 0.373431 3.135692 0.321208 16 1 0 -0.726864 2.128617 1.329565 17 6 0 -0.453977 -0.522460 1.773276 18 1 0 -1.093824 0.251089 2.173248 19 1 0 -0.693299 -1.505472 2.151807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.467363 1.472149 0.000000 4 C 2.870691 2.523996 1.485874 0.000000 5 C 2.436112 2.832417 2.525755 1.471654 0.000000 6 C 1.457474 2.439587 2.875309 2.467637 1.347049 7 H 1.089530 2.133661 3.468847 3.958816 3.392594 8 H 2.130108 1.090113 2.187779 3.496960 3.922452 9 H 3.440609 3.922837 3.497693 2.186290 1.090528 10 H 2.183964 3.394846 3.962337 3.468924 2.134252 11 O 5.140230 4.447876 3.343389 3.136844 4.162877 12 S 4.766534 3.893127 3.067396 3.472334 4.506788 13 O 4.466827 3.729506 3.445559 4.065475 4.787725 14 C 4.214576 3.778270 2.484796 1.344798 2.439967 15 H 4.873455 4.661489 3.485680 2.138400 2.699453 16 H 4.919826 4.222279 2.774961 2.146357 3.453628 17 C 3.677328 2.444017 1.347442 2.487794 3.782696 18 H 4.602118 3.453844 2.145566 2.776565 4.223792 19 H 4.042532 2.699937 2.137515 3.486052 4.663085 6 7 8 9 10 6 C 0.000000 7 H 2.183728 0.000000 8 H 3.442517 2.491734 0.000000 9 H 2.130569 4.305632 5.012803 0.000000 10 H 1.088490 2.458528 4.305901 2.494462 0.000000 11 O 5.016954 6.095661 4.988180 4.530598 5.917824 12 S 5.037979 5.597714 4.163541 5.142840 5.983332 13 O 4.959270 5.081958 3.824020 5.529459 5.799523 14 C 3.673661 5.301898 4.656879 2.635033 4.571560 15 H 4.041557 5.932901 5.612066 2.433123 4.761876 16 H 4.602926 6.003839 4.927410 3.716912 5.562243 17 C 4.222254 4.575221 2.640955 4.659577 5.308547 18 H 4.923411 5.561724 3.719880 4.927168 6.006563 19 H 4.878062 4.762524 2.436418 5.612726 5.936420 11 12 13 14 15 11 O 0.000000 12 S 1.412731 0.000000 13 O 2.624227 1.409726 0.000000 14 C 2.767778 3.566590 4.531387 0.000000 15 H 3.297804 4.339681 5.300269 1.081095 0.000000 16 H 2.514816 3.319637 4.508189 1.081953 1.800453 17 C 3.232365 2.762189 3.392163 2.940901 4.021838 18 H 2.985506 2.839593 3.836966 2.704812 3.728783 19 H 3.967176 3.166140 3.528117 4.021045 5.101902 16 17 18 19 16 H 0.000000 17 C 2.701769 0.000000 18 H 2.090831 1.080629 0.000000 19 H 3.726098 1.080219 1.801773 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5177381 0.7321232 0.6341513 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5457767062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 -0.000026 0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116819342921E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061282 -0.000072745 -0.000154896 2 6 -0.000047046 0.000057041 -0.000089205 3 6 0.000246335 0.000188814 0.000121302 4 6 0.000444192 0.000169929 0.000193867 5 6 0.000511860 0.000043504 0.000258204 6 6 0.000228702 -0.000065484 0.000076029 7 1 -0.000030816 -0.000006501 -0.000026790 8 1 -0.000020898 0.000011004 -0.000019537 9 1 0.000062674 -0.000004704 0.000040909 10 1 0.000020022 -0.000014080 0.000008292 11 8 -0.001299882 -0.000312152 -0.000133765 12 16 -0.000982536 -0.000573793 -0.000590712 13 8 -0.000178723 -0.000161735 -0.000322387 14 6 0.000586584 0.000276035 0.000239056 15 1 0.000066898 0.000017140 0.000037348 16 1 0.000046728 0.000030662 0.000012927 17 6 0.000345707 0.000346702 0.000293122 18 1 0.000039747 0.000036362 0.000027246 19 1 0.000021732 0.000034003 0.000028990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299882 RMS 0.000303558 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007137031 at pt 95 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 5.04715 # 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 2.537269 -1.193720 -0.259344 2 6 0 1.475363 -1.386685 0.547085 3 6 0 0.603652 -0.278185 0.969983 4 6 0 0.927892 1.075512 0.449639 5 6 0 2.106856 1.198599 -0.422714 6 6 0 2.863112 0.135999 -0.759468 7 1 0 3.182698 -2.015697 -0.567276 8 1 0 1.217629 -2.377526 0.921483 9 1 0 2.334183 2.199598 -0.790889 10 1 0 3.730887 0.227803 -1.410146 11 8 0 -2.083501 1.077320 -0.527278 12 16 0 -2.153454 -0.327900 -0.405253 13 8 0 -1.824954 -1.447933 -1.195274 14 6 0 0.177490 2.157339 0.722804 15 1 0 0.389875 3.141574 0.329305 16 1 0 -0.716623 2.135240 1.331630 17 6 0 -0.447039 -0.515370 1.779123 18 1 0 -1.084961 0.259995 2.178564 19 1 0 -0.688503 -1.497512 2.158389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.467454 1.472243 0.000000 4 C 2.870917 2.524210 1.486063 0.000000 5 C 2.436214 2.832488 2.525890 1.471770 0.000000 6 C 1.457550 2.439568 2.875363 2.467732 1.347013 7 H 1.089517 2.133646 3.468947 3.959020 3.392645 8 H 2.130070 1.090122 2.187820 3.497150 3.922532 9 H 3.440697 3.922904 3.497830 2.186352 1.090518 10 H 2.183987 3.394807 3.962404 3.469033 2.134232 11 O 5.155669 4.459943 3.361543 3.165889 4.193415 12 S 4.772193 3.898242 3.081457 3.492148 4.525566 13 O 4.468734 3.732514 3.457568 4.080646 4.802094 14 C 4.214590 3.778288 2.484852 1.344646 2.440051 15 H 4.873663 4.661636 3.485817 2.138354 2.699761 16 H 4.919450 4.221880 2.774623 2.146010 3.453556 17 C 3.677173 2.443919 1.347187 2.487743 3.782612 18 H 4.601873 3.453773 2.145162 2.775937 4.223189 19 H 4.042689 2.700167 2.137459 3.486117 4.663169 6 7 8 9 10 6 C 0.000000 7 H 2.183775 0.000000 8 H 3.442531 2.491750 0.000000 9 H 2.130539 4.305659 5.012881 0.000000 10 H 1.088506 2.458503 4.305891 2.494442 0.000000 11 O 5.040731 6.107471 4.993228 4.565624 5.942074 12 S 5.050406 5.599056 4.162379 5.164867 5.995339 13 O 4.967567 5.078712 3.821271 5.546749 5.807033 14 C 3.673624 5.301869 4.656862 2.635218 4.571566 15 H 4.041758 5.933057 5.612158 2.433616 4.762155 16 H 4.602625 6.003401 4.926927 3.717074 5.562014 17 C 4.222064 4.575102 2.640888 4.659528 5.308372 18 H 4.922874 5.561594 3.720040 4.926485 6.006020 19 H 4.878137 4.762768 2.436740 5.612798 5.936512 11 12 13 14 15 11 O 0.000000 12 S 1.412242 0.000000 13 O 2.624875 1.409440 0.000000 14 C 2.800219 3.589182 4.548274 0.000000 15 H 3.333536 4.364098 5.319152 1.081049 0.000000 16 H 2.538324 3.338907 4.522474 1.081940 1.800473 17 C 3.245636 2.778218 3.408132 2.940955 4.021895 18 H 2.997779 2.857168 3.853232 2.704244 3.728055 19 H 3.973486 3.175899 3.541333 4.021043 5.101918 16 17 18 19 16 H 0.000000 17 C 2.701603 0.000000 18 H 2.090338 1.080597 0.000000 19 H 3.725750 1.080163 1.801782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137824 0.7278067 0.6306570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1868837889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 -0.000021 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118282266758E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-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 -0.000050078 -0.000062124 -0.000135534 2 6 -0.000053356 0.000053734 -0.000094657 3 6 0.000218523 0.000173417 0.000095197 4 6 0.000407584 0.000155759 0.000166732 5 6 0.000480757 0.000038766 0.000241619 6 6 0.000226745 -0.000059602 0.000088705 7 1 -0.000027766 -0.000004758 -0.000023340 8 1 -0.000020769 0.000011621 -0.000020463 9 1 0.000058481 -0.000005902 0.000038732 10 1 0.000020684 -0.000013059 0.000010765 11 8 -0.001190055 -0.000300254 -0.000095601 12 16 -0.000899462 -0.000532351 -0.000497385 13 8 -0.000164218 -0.000133227 -0.000301010 14 6 0.000532111 0.000251242 0.000195252 15 1 0.000060477 0.000015012 0.000031394 16 1 0.000042757 0.000028445 0.000009772 17 6 0.000303147 0.000318779 0.000242592 18 1 0.000036556 0.000033226 0.000023947 19 1 0.000017881 0.000031275 0.000023283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190055 RMS 0.000276133 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007779625 at pt 143 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 5.31280 # 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 2.536147 -1.195330 -0.262201 2 6 0 1.474205 -1.385626 0.544737 3 6 0 0.608228 -0.274220 0.972056 4 6 0 0.936816 1.079209 0.453273 5 6 0 2.117565 1.199739 -0.417199 6 6 0 2.868650 0.134633 -0.757468 7 1 0 3.176900 -2.019517 -0.573926 8 1 0 1.211876 -2.376409 0.916110 9 1 0 2.350249 2.200976 -0.781329 10 1 0 3.737268 0.224495 -1.407318 11 8 0 -2.103432 1.072877 -0.528673 12 16 0 -2.161015 -0.332685 -0.409215 13 8 0 -1.827703 -1.450155 -1.200394 14 6 0 0.189481 2.162850 0.727001 15 1 0 0.406226 3.147364 0.336708 16 1 0 -0.706422 2.141998 1.333216 17 6 0 -0.440376 -0.508224 1.784442 18 1 0 -1.076084 0.269007 2.183719 19 1 0 -0.684177 -1.489540 2.164206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467530 1.472325 0.000000 4 C 2.871113 2.524394 1.486229 0.000000 5 C 2.436307 2.832551 2.526001 1.471876 0.000000 6 C 1.457618 2.439550 2.875399 2.467813 1.346983 7 H 1.089505 2.133634 3.469034 3.959194 3.392692 8 H 2.130037 1.090131 2.187858 3.497310 3.922604 9 H 3.440777 3.922961 3.497940 2.186411 1.090508 10 H 2.184008 3.394770 3.962452 3.469130 2.134215 11 O 5.171214 4.471681 3.379343 3.194896 4.224374 12 S 4.777980 3.903015 3.095163 3.511963 4.544737 13 O 4.470831 3.735270 3.469312 4.095713 4.816687 14 C 4.214586 3.778282 2.484896 1.344513 2.440140 15 H 4.873833 4.661744 3.485930 2.138312 2.700056 16 H 4.919081 4.221488 2.774319 2.145704 3.453506 17 C 3.677030 2.443834 1.346960 2.487692 3.782516 18 H 4.601632 3.453700 2.144791 2.775362 4.222609 19 H 4.042832 2.700386 2.137413 3.486170 4.663221 6 7 8 9 10 6 C 0.000000 7 H 2.183819 0.000000 8 H 3.442542 2.491766 0.000000 9 H 2.130513 4.305686 5.012948 0.000000 10 H 1.088521 2.458484 4.305883 2.494426 0.000000 11 O 5.065002 6.119383 4.997623 4.601273 5.967038 12 S 5.063318 5.600523 4.160491 5.187428 6.008028 13 O 4.976290 5.075695 3.817928 5.564319 5.815167 14 C 3.673589 5.301818 4.656816 2.635418 4.571578 15 H 4.041943 5.933173 5.612206 2.434107 4.762418 16 H 4.602348 6.002964 4.926444 3.717258 5.561809 17 C 4.221875 4.574996 2.640844 4.659456 5.308194 18 H 4.922353 5.561458 3.720191 4.925826 6.005488 19 H 4.878185 4.762998 2.437067 5.612826 5.936571 11 12 13 14 15 11 O 0.000000 12 S 1.411804 0.000000 13 O 2.625438 1.409184 0.000000 14 C 2.832350 3.611581 4.564832 0.000000 15 H 3.369090 4.388379 5.337631 1.081007 0.000000 16 H 2.561501 3.357970 4.536520 1.081930 1.800493 17 C 3.258241 2.793481 3.423617 2.941010 4.021939 18 H 3.009771 2.874441 3.869454 2.703761 3.727416 19 H 3.978927 3.184628 3.553834 4.021043 5.101922 16 17 18 19 16 H 0.000000 17 C 2.701492 0.000000 18 H 2.090000 1.080572 0.000000 19 H 3.725467 1.080111 1.801794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5102538 0.7235189 0.6271257 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8353973947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000530 0.000282 0.000217 Rot= 1.000000 -0.000011 -0.000015 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119614965944E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-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 -0.000039900 -0.000052447 -0.000118418 2 6 -0.000057508 0.000050624 -0.000098431 3 6 0.000193679 0.000158868 0.000072667 4 6 0.000373554 0.000142433 0.000142554 5 6 0.000450933 0.000034525 0.000226468 6 6 0.000223392 -0.000054605 0.000098750 7 1 -0.000024915 -0.000003196 -0.000020321 8 1 -0.000020329 0.000012330 -0.000021150 9 1 0.000054430 -0.000007016 0.000036765 10 1 0.000020958 -0.000012192 0.000012837 11 8 -0.001088276 -0.000287915 -0.000061993 12 16 -0.000823872 -0.000491871 -0.000418422 13 8 -0.000151559 -0.000108559 -0.000279546 14 6 0.000481592 0.000228186 0.000156568 15 1 0.000054598 0.000013039 0.000026308 16 1 0.000038951 0.000026236 0.000006641 17 6 0.000265970 0.000292570 0.000199365 18 1 0.000033633 0.000030179 0.000020874 19 1 0.000014668 0.000028809 0.000018483 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088276 RMS 0.000251384 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 = 0.000000025 at pt 45 Maximum DWI gradient std dev = 0.008561770 at pt 143 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 5.57844 # 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 2.535160 -1.196884 -0.264919 2 6 0 1.472850 -1.384536 0.542085 3 6 0 0.612678 -0.270221 0.973781 4 6 0 0.945781 1.082905 0.456677 5 6 0 2.128584 1.200869 -0.411520 6 6 0 2.874616 0.133294 -0.755050 7 1 0 3.171268 -2.023257 -0.580307 8 1 0 1.205657 -2.375265 0.910144 9 1 0 2.366772 2.202308 -0.771481 10 1 0 3.744349 0.221223 -1.403694 11 8 0 -2.123418 1.068286 -0.529600 12 16 0 -2.168617 -0.337562 -0.412857 13 8 0 -1.830485 -1.452172 -1.205615 14 6 0 0.201363 2.168343 0.730655 15 1 0 0.422457 3.153054 0.343417 16 1 0 -0.696347 2.148843 1.334220 17 6 0 -0.433979 -0.501041 1.789245 18 1 0 -1.067213 0.278096 2.188684 19 1 0 -0.680290 -1.481568 2.169291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347209 0.000000 3 C 2.467594 1.472398 0.000000 4 C 2.871282 2.524551 1.486372 0.000000 5 C 2.436393 2.832607 2.526090 1.471973 0.000000 6 C 1.457680 2.439531 2.875420 2.467883 1.346956 7 H 1.089493 2.133624 3.469107 3.959339 3.392737 8 H 2.130008 1.090139 2.187895 3.497443 3.922667 9 H 3.440852 3.923009 3.498026 2.186470 1.090498 10 H 2.184028 3.394736 3.962483 3.469216 2.134201 11 O 5.186848 4.483078 3.396759 3.223807 4.255707 12 S 4.783914 3.907474 3.108520 3.531754 4.564286 13 O 4.473135 3.737787 3.480779 4.110655 4.831505 14 C 4.214561 3.778252 2.484931 1.344395 2.440235 15 H 4.873966 4.661814 3.486022 2.138273 2.700338 16 H 4.918716 4.221097 2.774046 2.145435 3.453476 17 C 3.676897 2.443761 1.346756 2.487642 3.782405 18 H 4.601394 3.453629 2.144452 2.774835 4.222047 19 H 4.042962 2.700597 2.137375 3.486212 4.663241 6 7 8 9 10 6 C 0.000000 7 H 2.183861 0.000000 8 H 3.442552 2.491782 0.000000 9 H 2.130491 4.305712 5.013005 0.000000 10 H 1.088535 2.458471 4.305875 2.494415 0.000000 11 O 5.089732 6.131387 5.001364 4.637491 5.992683 12 S 5.076711 5.602140 4.157919 5.210500 6.021393 13 O 4.985448 5.072936 3.814013 5.582174 5.823939 14 C 3.673557 5.301741 4.656737 2.635633 4.571594 15 H 4.042111 5.933247 5.612209 2.434600 4.762667 16 H 4.602093 6.002522 4.925953 3.717463 5.561625 17 C 4.221684 4.574901 2.640822 4.659358 5.308009 18 H 4.921844 5.561318 3.720340 4.925182 6.004960 19 H 4.878207 4.763214 2.437405 5.612813 5.936594 11 12 13 14 15 11 O 0.000000 12 S 1.411411 0.000000 13 O 2.625932 1.408955 0.000000 14 C 2.864083 3.633729 4.581013 0.000000 15 H 3.404393 4.412484 5.355685 1.080967 0.000000 16 H 2.584175 3.376695 4.550203 1.081922 1.800514 17 C 3.270173 2.808015 3.438614 2.941069 4.021978 18 H 3.021429 2.891391 3.885573 2.703363 3.726863 19 H 3.983514 3.192391 3.565642 4.021049 5.101919 16 17 18 19 16 H 0.000000 17 C 2.701439 0.000000 18 H 2.089819 1.080552 0.000000 19 H 3.725250 1.080063 1.801806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5071556 0.7192613 0.6235624 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4916117070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 -0.000010 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120829732220E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-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 -0.000030770 -0.000043648 -0.000103379 2 6 -0.000059711 0.000047684 -0.000100750 3 6 0.000171640 0.000145158 0.000053425 4 6 0.000341994 0.000129892 0.000121042 5 6 0.000422474 0.000030737 0.000212785 6 6 0.000218812 -0.000050322 0.000106532 7 1 -0.000022282 -0.000001786 -0.000017700 8 1 -0.000019614 0.000013104 -0.000021627 9 1 0.000050527 -0.000008084 0.000035033 10 1 0.000020888 -0.000011456 0.000014574 11 8 -0.000993645 -0.000275191 -0.000032482 12 16 -0.000755170 -0.000452687 -0.000351558 13 8 -0.000140551 -0.000087047 -0.000258403 14 6 0.000434432 0.000206630 0.000122054 15 1 0.000049160 0.000011209 0.000021910 16 1 0.000035322 0.000024050 0.000003544 17 6 0.000233540 0.000267947 0.000162502 18 1 0.000030954 0.000027245 0.000018041 19 1 0.000012000 0.000026566 0.000014455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993645 RMS 0.000228970 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009509644 at pt 143 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 5.84409 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534320 -1.198378 -0.267502 2 6 0 1.471319 -1.383415 0.539134 3 6 0 0.617000 -0.266201 0.975159 4 6 0 0.954769 1.086588 0.459842 5 6 0 2.139909 1.201987 -0.405659 6 6 0 2.881008 0.131985 -0.752208 7 1 0 3.165820 -2.026909 -0.586430 8 1 0 1.199006 -2.374089 0.903595 9 1 0 2.383749 2.203595 -0.761310 10 1 0 3.752128 0.217990 -1.399272 11 8 0 -2.143420 1.063562 -0.530034 12 16 0 -2.176265 -0.342512 -0.416196 13 8 0 -1.833313 -1.453986 -1.210918 14 6 0 0.213091 2.173795 0.733725 15 1 0 0.438525 3.158629 0.349418 16 1 0 -0.686493 2.155726 1.334529 17 6 0 -0.427833 -0.493841 1.793547 18 1 0 -1.058364 0.287233 2.193437 19 1 0 -0.676809 -1.473611 2.173680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467646 1.472462 0.000000 4 C 2.871425 2.524684 1.486498 0.000000 5 C 2.436473 2.832658 2.526160 1.472062 0.000000 6 C 1.457738 2.439514 2.875427 2.467941 1.346934 7 H 1.089482 2.133616 3.469170 3.959457 3.392779 8 H 2.129983 1.090147 2.187931 3.497550 3.922724 9 H 3.440922 3.923051 3.498088 2.186527 1.090488 10 H 2.184046 3.394703 3.962498 3.469292 2.134190 11 O 5.202551 4.494124 3.413765 3.252562 4.287369 12 S 4.790013 3.911649 3.121542 3.551499 4.584206 13 O 4.475666 3.740088 3.491963 4.125452 4.846559 14 C 4.214512 3.778194 2.484957 1.344291 2.440335 15 H 4.874060 4.661848 3.486096 2.138237 2.700610 16 H 4.918349 4.220702 2.773801 2.145198 3.453465 17 C 3.676771 2.443700 1.346572 2.487592 3.782279 18 H 4.601157 3.453561 2.144140 2.774351 4.221496 19 H 4.043077 2.700801 2.137343 3.486245 4.663230 6 7 8 9 10 6 C 0.000000 7 H 2.183901 0.000000 8 H 3.442561 2.491800 0.000000 9 H 2.130474 4.305739 5.013055 0.000000 10 H 1.088548 2.458463 4.305868 2.494411 0.000000 11 O 5.114888 6.143470 5.004452 4.674229 6.018974 12 S 5.090586 5.603931 4.154709 5.234070 6.035432 13 O 4.995052 5.070460 3.809556 5.600327 5.833364 14 C 3.673523 5.301636 4.656623 2.635863 4.571612 15 H 4.042262 5.933276 5.612167 2.435098 4.762902 16 H 4.601855 6.002070 4.925447 3.717690 5.561461 17 C 4.221488 4.574815 2.640824 4.659233 5.307812 18 H 4.921340 5.561174 3.720490 4.924542 6.004431 19 H 4.878199 4.763417 2.437757 5.612756 5.936580 11 12 13 14 15 11 O 0.000000 12 S 1.411057 0.000000 13 O 2.626369 1.408748 0.000000 14 C 2.895314 3.655563 4.596759 0.000000 15 H 3.439358 4.436359 5.373278 1.080931 0.000000 16 H 2.606156 3.394945 4.563388 1.081917 1.800535 17 C 3.281428 2.821857 3.453123 2.941137 4.022017 18 H 3.032709 2.908001 3.901541 2.703049 3.726392 19 H 3.987262 3.199251 3.576784 4.021065 5.101916 16 17 18 19 16 H 0.000000 17 C 2.701445 0.000000 18 H 2.089802 1.080536 0.000000 19 H 3.725097 1.080018 1.801818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044922 0.7150346 0.6199718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1557935729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 -0.000005 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121937341376E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-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 -0.000022618 -0.000035615 -0.000090204 2 6 -0.000060238 0.000044885 -0.000101867 3 6 0.000152156 0.000132214 0.000037087 4 6 0.000312726 0.000118096 0.000101873 5 6 0.000395391 0.000027367 0.000200516 6 6 0.000213256 -0.000046655 0.000112457 7 1 -0.000019864 -0.000000506 -0.000015430 8 1 -0.000018669 0.000013927 -0.000021930 9 1 0.000046771 -0.000009128 0.000033538 10 1 0.000020520 -0.000010836 0.000016044 11 8 -0.000905467 -0.000262130 -0.000006618 12 16 -0.000692759 -0.000415035 -0.000294797 13 8 -0.000131019 -0.000068148 -0.000237911 14 6 0.000390221 0.000186396 0.000090968 15 1 0.000044085 0.000009511 0.000018059 16 1 0.000031891 0.000021899 0.000000480 17 6 0.000205311 0.000244807 0.000131185 18 1 0.000028502 0.000024437 0.000015460 19 1 0.000009803 0.000024512 0.000011091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905467 RMS 0.000208610 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 = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010648536 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 6.10974 # 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 2.533639 -1.199811 -0.269955 2 6 0 1.469632 -1.382265 0.535888 3 6 0 0.621201 -0.262171 0.976194 4 6 0 0.963762 1.090249 0.462761 5 6 0 2.151539 1.203095 -0.399596 6 6 0 2.887830 0.130708 -0.748936 7 1 0 3.160576 -2.030466 -0.592310 8 1 0 1.191958 -2.372878 0.896470 9 1 0 2.401177 2.204842 -0.750776 10 1 0 3.760605 0.214802 -1.394039 11 8 0 -2.163394 1.058719 -0.529950 12 16 0 -2.183964 -0.347518 -0.419245 13 8 0 -1.836201 -1.455591 -1.216287 14 6 0 0.224610 2.179181 0.736161 15 1 0 0.454377 3.164074 0.354676 16 1 0 -0.676963 2.162592 1.334015 17 6 0 -0.421920 -0.486642 1.797365 18 1 0 -1.049548 0.296389 2.197963 19 1 0 -0.673698 -1.465684 2.177407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467686 1.472520 0.000000 4 C 2.871543 2.524792 1.486608 0.000000 5 C 2.436548 2.832705 2.526211 1.472144 0.000000 6 C 1.457791 2.439497 2.875420 2.467988 1.346914 7 H 1.089472 2.133609 3.469221 3.959548 3.392818 8 H 2.129963 1.090154 2.187968 3.497631 3.922776 9 H 3.440987 3.923088 3.498127 2.186584 1.090478 10 H 2.184065 3.394672 3.962495 3.469357 2.134182 11 O 5.218302 4.504808 3.430334 3.281094 4.319316 12 S 4.796298 3.915577 3.134244 3.571175 4.604496 13 O 4.478446 3.742195 3.502863 4.140085 4.861859 14 C 4.214436 3.778107 2.484976 1.344198 2.440439 15 H 4.874114 4.661843 3.486154 2.138202 2.700874 16 H 4.917971 4.220295 2.773579 2.144990 3.453471 17 C 3.676649 2.443651 1.346406 2.487542 3.782134 18 H 4.600920 3.453497 2.143854 2.773907 4.220946 19 H 4.043178 2.701001 2.137316 3.486271 4.663185 6 7 8 9 10 6 C 0.000000 7 H 2.183940 0.000000 8 H 3.442570 2.491820 0.000000 9 H 2.130461 4.305767 5.013097 0.000000 10 H 1.088561 2.458461 4.305864 2.494412 0.000000 11 O 5.140431 6.155616 5.006888 4.711440 6.045876 12 S 5.104948 5.605923 4.150909 5.258134 6.050152 13 O 5.005121 5.068294 3.804590 5.618794 5.843462 14 C 3.673486 5.301496 4.656469 2.636112 4.571630 15 H 4.042396 5.933257 5.612076 2.435607 4.763124 16 H 4.601629 6.001597 4.924916 3.717940 5.561310 17 C 4.221281 4.574736 2.640852 4.659075 5.307598 18 H 4.920834 5.561027 3.720648 4.923896 6.003891 19 H 4.878159 4.763609 2.438129 5.612653 5.936523 11 12 13 14 15 11 O 0.000000 12 S 1.410738 0.000000 13 O 2.626761 1.408561 0.000000 14 C 2.925925 3.677010 4.612003 0.000000 15 H 3.473875 4.459941 5.390360 1.080896 0.000000 16 H 2.627238 3.412568 4.575929 1.081914 1.800556 17 C 3.292001 2.835051 3.467153 2.941219 4.022061 18 H 3.043569 2.924260 3.917316 2.702823 3.726005 19 H 3.990187 3.205277 3.587294 4.021094 5.101918 16 17 18 19 16 H 0.000000 17 C 2.701515 0.000000 18 H 2.089962 1.080525 0.000000 19 H 3.725012 1.079976 1.801829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022699 0.7108389 0.6163588 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8282096133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 0.000001 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122947357525E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-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 -0.000015328 -0.000028256 -0.000078635 2 6 -0.000059371 0.000042181 -0.000102076 3 6 0.000134955 0.000119986 0.000023262 4 6 0.000285581 0.000107032 0.000084708 5 6 0.000369633 0.000024386 0.000189579 6 6 0.000207002 -0.000043508 0.000116931 7 1 -0.000017640 0.000000666 -0.000013464 8 1 -0.000017537 0.000014788 -0.000022105 9 1 0.000043147 -0.000010176 0.000032266 10 1 0.000019893 -0.000010319 0.000017314 11 8 -0.000823245 -0.000248794 0.000016013 12 16 -0.000636047 -0.000379092 -0.000246446 13 8 -0.000122809 -0.000051410 -0.000218289 14 6 0.000348655 0.000167335 0.000062728 15 1 0.000039330 0.000007942 0.000014651 16 1 0.000028691 0.000019795 -0.000002555 17 6 0.000180809 0.000223058 0.000104689 18 1 0.000026269 0.000021766 0.000013136 19 1 0.000008012 0.000022619 0.000008292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823245 RMS 0.000190077 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012010904 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 6.37538 # 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 2.533133 -1.201179 -0.272280 2 6 0 1.467810 -1.381089 0.532346 3 6 0 0.625282 -0.258148 0.976888 4 6 0 0.972741 1.093874 0.465422 5 6 0 2.163475 1.204192 -0.393307 6 6 0 2.895087 0.129467 -0.745220 7 1 0 3.155556 -2.033916 -0.597961 8 1 0 1.184548 -2.371632 0.888767 9 1 0 2.419057 2.206050 -0.739830 10 1 0 3.769789 0.211667 -1.387971 11 8 0 -2.183295 1.053776 -0.529319 12 16 0 -2.191722 -0.352560 -0.422013 13 8 0 -1.839165 -1.456982 -1.221712 14 6 0 0.235860 2.184473 0.737901 15 1 0 0.469948 3.169365 0.359142 16 1 0 -0.667865 2.169386 1.332536 17 6 0 -0.416220 -0.479468 1.800716 18 1 0 -1.040768 0.305531 2.202253 19 1 0 -0.670915 -1.457807 2.180512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467717 1.472572 0.000000 4 C 2.871636 2.524878 1.486703 0.000000 5 C 2.436617 2.832748 2.526244 1.472220 0.000000 6 C 1.457841 2.439482 2.875398 2.468025 1.346898 7 H 1.089463 2.133604 3.469263 3.959612 3.392853 8 H 2.129947 1.090160 2.188004 3.497687 3.922822 9 H 3.441050 3.923120 3.498145 2.186640 1.090467 10 H 2.184083 3.394643 3.962475 3.469414 2.134177 11 O 5.234080 4.515115 3.446434 3.309333 4.351498 12 S 4.802794 3.919291 3.146641 3.590758 4.625153 13 O 4.481501 3.744137 3.513480 4.154528 4.877420 14 C 4.214329 3.777987 2.484987 1.344115 2.440549 15 H 4.874124 4.661798 3.486199 2.138168 2.701132 16 H 4.917573 4.219867 2.773379 2.144808 3.453493 17 C 3.676529 2.443614 1.346254 2.487494 3.781967 18 H 4.600680 3.453439 2.143589 2.773497 4.220390 19 H 4.043263 2.701200 2.137293 3.486290 4.663105 6 7 8 9 10 6 C 0.000000 7 H 2.183977 0.000000 8 H 3.442579 2.491844 0.000000 9 H 2.130453 4.305795 5.013134 0.000000 10 H 1.088573 2.458463 4.305861 2.494420 0.000000 11 O 5.166326 6.167810 5.008668 4.749073 6.073356 12 S 5.119808 5.608146 4.146564 5.282686 6.065563 13 O 5.015675 5.066474 3.799151 5.637594 5.854263 14 C 3.673443 5.301316 4.656272 2.636380 4.571646 15 H 4.042511 5.933184 5.611935 2.436132 4.763332 16 H 4.601409 6.001092 4.924349 3.718216 5.561168 17 C 4.221059 4.574663 2.640908 4.658881 5.307359 18 H 4.920320 5.560876 3.720818 4.923232 6.003331 19 H 4.878085 4.763790 2.438530 5.612501 5.936419 11 12 13 14 15 11 O 0.000000 12 S 1.410449 0.000000 13 O 2.627116 1.408390 0.000000 14 C 2.955780 3.697985 4.626662 0.000000 15 H 3.507818 4.483152 5.406865 1.080865 0.000000 16 H 2.647191 3.429402 4.587665 1.081914 1.800576 17 C 3.301886 2.847637 3.480715 2.941320 4.022115 18 H 3.053968 2.940161 3.932865 2.702689 3.725703 19 H 3.992308 3.210539 3.597212 4.021141 5.101929 16 17 18 19 16 H 0.000000 17 C 2.701656 0.000000 18 H 2.090315 1.080517 0.000000 19 H 3.724997 1.079936 1.801840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004979 0.7066742 0.6127280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5091593005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000534 0.000282 0.000147 Rot= 1.000000 -0.000003 0.000007 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123868417695E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-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 -0.000008770 -0.000021481 -0.000068426 2 6 -0.000057371 0.000039535 -0.000101646 3 6 0.000119772 0.000108428 0.000011592 4 6 0.000260373 0.000096718 0.000069235 5 6 0.000345136 0.000021780 0.000179878 6 6 0.000200326 -0.000040833 0.000120314 7 1 -0.000015594 0.000001737 -0.000011765 8 1 -0.000016256 0.000015683 -0.000022195 9 1 0.000039641 -0.000011241 0.000031210 10 1 0.000019048 -0.000009897 0.000018455 11 8 -0.000746632 -0.000235230 0.000035803 12 16 -0.000584486 -0.000345018 -0.000205103 13 8 -0.000115797 -0.000036463 -0.000199676 14 6 0.000309542 0.000149302 0.000036873 15 1 0.000034856 0.000006499 0.000011606 16 1 0.000025778 0.000017745 -0.000005558 17 6 0.000159620 0.000202634 0.000082359 18 1 0.000024239 0.000019236 0.000011058 19 1 0.000006574 0.000020866 0.000005986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746632 RMS 0.000173198 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013630902 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 6.64102 # 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 2.532820 -1.202478 -0.274479 2 6 0 1.465874 -1.379890 0.528507 3 6 0 0.629248 -0.254145 0.977240 4 6 0 0.981682 1.097448 0.467809 5 6 0 2.175715 1.205278 -0.386766 6 6 0 2.902787 0.128267 -0.741040 7 1 0 3.150787 -2.037249 -0.603393 8 1 0 1.176809 -2.370354 0.880479 9 1 0 2.437387 2.207224 -0.728420 10 1 0 3.779696 0.208597 -1.381033 11 8 0 -2.203072 1.048752 -0.528109 12 16 0 -2.199545 -0.357620 -0.424506 13 8 0 -1.842223 -1.458146 -1.227181 14 6 0 0.246772 2.189638 0.738870 15 1 0 0.485161 3.174478 0.362751 16 1 0 -0.659316 2.176048 1.329939 17 6 0 -0.410712 -0.472342 1.803619 18 1 0 -1.032026 0.314626 2.206302 19 1 0 -0.668416 -1.450000 2.183032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467736 1.472619 0.000000 4 C 2.871704 2.524942 1.486787 0.000000 5 C 2.436683 2.832789 2.526260 1.472291 0.000000 6 C 1.457888 2.439469 2.875362 2.468050 1.346883 7 H 1.089454 2.133600 3.469296 3.959648 3.392885 8 H 2.129936 1.090165 2.188041 3.497717 3.922865 9 H 3.441110 3.923148 3.498140 2.186696 1.090456 10 H 2.184101 3.394615 3.962437 3.469461 2.134173 11 O 5.249861 4.525031 3.462030 3.337197 4.383863 12 S 4.809529 3.922826 3.158745 3.610215 4.646179 13 O 4.484865 3.745941 3.523813 4.168752 4.893256 14 C 4.214184 3.777829 2.484992 1.344041 2.440664 15 H 4.874085 4.661710 3.486232 2.138135 2.701388 16 H 4.917146 4.219410 2.773199 2.144649 3.453531 17 C 3.676407 2.443589 1.346116 2.487447 3.781772 18 H 4.600435 3.453388 2.143345 2.773119 4.219819 19 H 4.043332 2.701400 2.137273 3.486303 4.662987 6 7 8 9 10 6 C 0.000000 7 H 2.184013 0.000000 8 H 3.442591 2.491871 0.000000 9 H 2.130450 4.305824 5.013166 0.000000 10 H 1.088584 2.458470 4.305862 2.494435 0.000000 11 O 5.192535 6.180038 5.009790 4.787070 6.101381 12 S 5.135180 5.610633 4.141721 5.307723 6.081683 13 O 5.026744 5.065039 3.793272 5.656744 5.865806 14 C 3.673390 5.301089 4.656023 2.636673 4.571659 15 H 4.042606 5.933050 5.611736 2.436682 4.763527 16 H 4.601189 6.000544 4.923733 3.718519 5.561031 17 C 4.220817 4.574594 2.640996 4.658644 5.307090 18 H 4.919787 5.560721 3.721005 4.922535 6.002740 19 H 4.877972 4.763962 2.438965 5.612295 5.936262 11 12 13 14 15 11 O 0.000000 12 S 1.410187 0.000000 13 O 2.627441 1.408233 0.000000 14 C 2.984727 3.718392 4.640645 0.000000 15 H 3.541037 4.505900 5.422711 1.080835 0.000000 16 H 2.665769 3.445266 4.598423 1.081917 1.800595 17 C 3.311078 2.859655 3.493821 2.941448 4.022186 18 H 3.063869 2.955701 3.948157 2.702657 3.725492 19 H 3.993647 3.215105 3.606583 4.021211 5.101956 16 17 18 19 16 H 0.000000 17 C 2.701879 0.000000 18 H 2.090889 1.080511 0.000000 19 H 3.725061 1.079898 1.801849 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991890 0.7025407 0.6090848 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1990114094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000533 0.000279 0.000127 Rot= 1.000000 -0.000001 0.000012 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124708478505E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-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 -0.000002828 -0.000015209 -0.000059354 2 6 -0.000054453 0.000036914 -0.000100820 3 6 0.000106348 0.000097488 0.000001725 4 6 0.000236961 0.000087221 0.000055190 5 6 0.000321835 0.000019554 0.000171361 6 6 0.000193461 -0.000038607 0.000122903 7 1 -0.000013693 0.000002718 -0.000010287 8 1 -0.000014858 0.000016615 -0.000022240 9 1 0.000036233 -0.000012335 0.000030357 10 1 0.000018011 -0.000009569 0.000019529 11 8 -0.000675391 -0.000221499 0.000053097 12 16 -0.000537592 -0.000312921 -0.000169595 13 8 -0.000109874 -0.000023017 -0.000182163 14 6 0.000272771 0.000132160 0.000013047 15 1 0.000030644 0.000005178 0.000008862 16 1 0.000023208 0.000015748 -0.000008552 17 6 0.000141374 0.000183475 0.000063623 18 1 0.000022409 0.000016856 0.000009215 19 1 0.000005436 0.000019229 0.000004101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675391 RMS 0.000157844 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 = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015558917 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 6.90666 # 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 2.532721 -1.203705 -0.276549 2 6 0 1.463846 -1.378676 0.524365 3 6 0 0.633102 -0.250184 0.977247 4 6 0 0.990556 1.100955 0.469900 5 6 0 2.188257 1.206352 -0.379946 6 6 0 2.910943 0.127117 -0.736370 7 1 0 3.146302 -2.040450 -0.608611 8 1 0 1.168776 -2.369048 0.871591 9 1 0 2.456161 2.208367 -0.716494 10 1 0 3.790347 0.205608 -1.373177 11 8 0 -2.222667 1.043671 -0.526286 12 16 0 -2.207437 -0.362677 -0.426726 13 8 0 -1.845397 -1.459067 -1.232685 14 6 0 0.257267 2.194640 0.738982 15 1 0 0.499924 3.179379 0.365421 16 1 0 -0.651443 2.182513 1.326058 17 6 0 -0.405373 -0.465294 1.806092 18 1 0 -1.023320 0.323634 2.210111 19 1 0 -0.666153 -1.442291 2.185004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467744 1.472661 0.000000 4 C 2.871745 2.524983 1.486860 0.000000 5 C 2.436744 2.832829 2.526258 1.472357 0.000000 6 C 1.457935 2.439458 2.875309 2.468063 1.346871 7 H 1.089445 2.133597 3.469319 3.959654 3.392914 8 H 2.129929 1.090170 2.188080 3.497719 3.922904 9 H 3.441169 3.923174 3.498110 2.186753 1.090445 10 H 2.184119 3.394588 3.962378 3.469498 2.134172 11 O 5.265622 4.534535 3.477080 3.364590 4.416348 12 S 4.816532 3.926213 3.170561 3.629506 4.667566 13 O 4.488577 3.747636 3.533859 4.182719 4.909378 14 C 4.213994 3.777629 2.484992 1.343973 2.440786 15 H 4.873993 4.661574 3.486254 2.138102 2.701643 16 H 4.916678 4.218912 2.773038 2.144512 3.453583 17 C 3.676281 2.443578 1.345989 2.487401 3.781545 18 H 4.600181 3.453345 2.143117 2.772770 4.219219 19 H 4.043385 2.701604 2.137255 3.486311 4.662825 6 7 8 9 10 6 C 0.000000 7 H 2.184048 0.000000 8 H 3.442605 2.491904 0.000000 9 H 2.130451 4.305854 5.013193 0.000000 10 H 1.088594 2.458482 4.305865 2.494460 0.000000 11 O 5.219019 6.192286 5.010248 4.825363 6.129919 12 S 5.151077 5.613424 4.136419 5.333234 6.098536 13 O 5.038361 5.064043 3.786988 5.676260 5.878137 14 C 3.673324 5.300804 4.655715 2.636993 4.571665 15 H 4.042680 5.932847 5.611472 2.437266 4.763709 16 H 4.600962 5.999935 4.923052 3.718856 5.560892 17 C 4.220547 4.574528 2.641120 4.658356 5.306782 18 H 4.919227 5.560560 3.721216 4.921790 6.002106 19 H 4.877815 4.764125 2.439446 5.612026 5.936044 11 12 13 14 15 11 O 0.000000 12 S 1.409950 0.000000 13 O 2.627742 1.408089 0.000000 14 C 3.012591 3.738116 4.653842 0.000000 15 H 3.573358 4.528075 5.437799 1.080806 0.000000 16 H 2.682700 3.459965 4.608014 1.081924 1.800614 17 C 3.319565 2.871139 3.506482 2.941609 4.022280 18 H 3.073231 2.970869 3.963165 2.702737 3.725377 19 H 3.994225 3.219046 3.615452 4.021311 5.102004 16 17 18 19 16 H 0.000000 17 C 2.702196 0.000000 18 H 2.091715 1.080507 0.000000 19 H 3.725212 1.079862 1.801856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983602 0.6984397 0.6054352 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8982409539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 0.000018 0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125475018525E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-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 0.000002591 -0.000009383 -0.000051218 2 6 -0.000050791 0.000034305 -0.000099798 3 6 0.000094494 0.000087155 -0.000006621 4 6 0.000215204 0.000078634 0.000042363 5 6 0.000299643 0.000017708 0.000163950 6 6 0.000186640 -0.000036809 0.000124975 7 1 -0.000011921 0.000003607 -0.000009006 8 1 -0.000013368 0.000017587 -0.000022281 9 1 0.000032911 -0.000013462 0.000029703 10 1 0.000016791 -0.000009328 0.000020590 11 8 -0.000609353 -0.000207659 0.000068214 12 16 -0.000494970 -0.000282881 -0.000138952 13 8 -0.000104934 -0.000010859 -0.000165815 14 6 0.000238290 0.000115753 -0.000009044 15 1 0.000026680 0.000003975 0.000006370 16 1 0.000021051 0.000013798 -0.000011554 17 6 0.000125728 0.000165544 0.000047961 18 1 0.000020762 0.000014624 0.000007588 19 1 0.000004552 0.000017690 0.000002575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609353 RMS 0.000143919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017855893 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 7.17229 # 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 2.532864 -1.204853 -0.278486 2 6 0 1.461750 -1.377454 0.519913 3 6 0 0.636844 -0.246287 0.976903 4 6 0 0.999327 1.104373 0.471670 5 6 0 2.201093 1.207414 -0.372820 6 6 0 2.919570 0.126024 -0.731178 7 1 0 3.142142 -2.043505 -0.613618 8 1 0 1.160483 -2.367723 0.862083 9 1 0 2.475365 2.209482 -0.703996 10 1 0 3.801768 0.202719 -1.364344 11 8 0 -2.242013 1.038562 -0.523811 12 16 0 -2.215401 -0.367706 -0.428671 13 8 0 -1.848707 -1.459728 -1.238214 14 6 0 0.267255 2.199435 0.738140 15 1 0 0.514129 3.184032 0.367053 16 1 0 -0.644378 2.188707 1.320715 17 6 0 -0.400183 -0.458358 1.808150 18 1 0 -1.014646 0.332509 2.213680 19 1 0 -0.664075 -1.434711 2.186466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467740 1.472701 0.000000 4 C 2.871758 2.525001 1.486923 0.000000 5 C 2.436802 2.832868 2.526237 1.472420 0.000000 6 C 1.457980 2.439450 2.875238 2.468064 1.346861 7 H 1.089436 2.133597 3.469332 3.959626 3.392938 8 H 2.129929 1.090173 2.188121 3.497692 3.922941 9 H 3.441228 3.923197 3.498054 2.186811 1.090433 10 H 2.184139 3.394563 3.962296 3.469525 2.134173 11 O 5.281339 4.543606 3.491533 3.391401 4.448876 12 S 4.823835 3.929483 3.182088 3.648576 4.689300 13 O 4.492683 3.749254 3.543606 4.196381 4.925792 14 C 4.213750 3.777377 2.484987 1.343911 2.440915 15 H 4.873841 4.661384 3.486268 2.138070 2.701903 16 H 4.916153 4.218360 2.772893 2.144394 3.453651 17 C 3.676149 2.443580 1.345872 2.487356 3.781278 18 H 4.599913 3.453311 2.142905 2.772447 4.218580 19 H 4.043420 2.701816 2.137237 3.486314 4.662613 6 7 8 9 10 6 C 0.000000 7 H 2.184082 0.000000 8 H 3.442622 2.491944 0.000000 9 H 2.130458 4.305886 5.013215 0.000000 10 H 1.088603 2.458499 4.305873 2.494495 0.000000 11 O 5.245728 6.204541 5.010036 4.863864 6.158930 12 S 5.167514 5.616563 4.130703 5.359196 6.116142 13 O 5.050560 5.063545 3.780334 5.696147 5.891308 14 C 3.673242 5.300449 4.655336 2.637349 4.571663 15 H 4.042731 5.932563 5.611133 2.437897 4.763879 16 H 4.600723 5.999250 4.922289 3.719232 5.560748 17 C 4.220243 4.574463 2.641287 4.658007 5.306424 18 H 4.918626 5.560391 3.721459 4.920980 6.001412 19 H 4.877607 4.764282 2.439982 5.611684 5.935755 11 12 13 14 15 11 O 0.000000 12 S 1.409734 0.000000 13 O 2.628025 1.407955 0.000000 14 C 3.039172 3.757025 4.666127 0.000000 15 H 3.604580 4.549544 5.452007 1.080779 0.000000 16 H 2.697692 3.473285 4.616232 1.081935 1.800634 17 C 3.327334 2.882118 3.518706 2.941812 4.022404 18 H 3.082012 2.985655 3.977857 2.702943 3.725368 19 H 3.994067 3.222429 3.623866 4.021448 5.102079 16 17 18 19 16 H 0.000000 17 C 2.702624 0.000000 18 H 2.092834 1.080505 0.000000 19 H 3.725463 1.079827 1.801862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980321 0.6943737 0.6017869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6074668528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 0.000025 0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126175194589E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-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 0.000007551 -0.000003946 -0.000043846 2 6 -0.000046505 0.000031684 -0.000098770 3 6 0.000084003 0.000077421 -0.000013698 4 6 0.000194995 0.000071090 0.000030576 5 6 0.000278500 0.000016274 0.000157646 6 6 0.000180025 -0.000035435 0.000126716 7 1 -0.000010249 0.000004402 -0.000007886 8 1 -0.000011799 0.000018601 -0.000022336 9 1 0.000029655 -0.000014623 0.000029233 10 1 0.000015389 -0.000009181 0.000021691 11 8 -0.000548381 -0.000193811 0.000081447 12 16 -0.000456270 -0.000254963 -0.000112411 13 8 -0.000100902 0.000000221 -0.000150639 14 6 0.000206091 0.000099914 -0.000029642 15 1 0.000022960 0.000002890 0.000004091 16 1 0.000019385 0.000011880 -0.000014598 17 6 0.000112381 0.000148806 0.000034913 18 1 0.000019290 0.000012547 0.000006157 19 1 0.000003881 0.000016230 0.000001357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548381 RMS 0.000131359 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 = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020602287 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 7.43791 # 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 2.533278 -1.205916 -0.280281 2 6 0 1.459611 -1.376235 0.515143 3 6 0 0.640473 -0.242482 0.976200 4 6 0 1.007955 1.107679 0.473086 5 6 0 2.214205 1.208463 -0.365364 6 6 0 2.928679 0.125001 -0.725429 7 1 0 3.138359 -2.046392 -0.618406 8 1 0 1.151973 -2.366391 0.851936 9 1 0 2.494970 2.210573 -0.690879 10 1 0 3.813984 0.199954 -1.354468 11 8 0 -2.261033 1.033461 -0.520647 12 16 0 -2.223433 -0.372679 -0.430334 13 8 0 -1.852176 -1.460105 -1.243757 14 6 0 0.276635 2.203975 0.736236 15 1 0 0.527654 3.188394 0.367539 16 1 0 -0.638263 2.194551 1.313725 17 6 0 -0.395119 -0.451575 1.809808 18 1 0 -1.006003 0.341200 2.217013 19 1 0 -0.662131 -1.427302 2.187453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467723 1.472737 0.000000 4 C 2.871741 2.524993 1.486977 0.000000 5 C 2.436857 2.832908 2.526196 1.472479 0.000000 6 C 1.458025 2.439444 2.875147 2.468051 1.346852 7 H 1.089427 2.133597 3.469335 3.959563 3.392958 8 H 2.129935 1.090174 2.188164 3.497632 3.922975 9 H 3.441287 3.923219 3.497969 2.186871 1.090419 10 H 2.184160 3.394538 3.962188 3.469542 2.134177 11 O 5.296981 4.552218 3.505328 3.417499 4.481350 12 S 4.831470 3.932666 3.193312 3.667355 4.711354 13 O 4.497233 3.750826 3.553042 4.209681 4.942497 14 C 4.213443 3.777065 2.484978 1.343853 2.441054 15 H 4.873618 4.661134 3.486274 2.138037 2.702171 16 H 4.915557 4.217739 2.772764 2.144294 3.453734 17 C 3.676005 2.443600 1.345762 2.487311 3.780962 18 H 4.599626 3.453288 2.142706 2.772147 4.217885 19 H 4.043435 2.702040 2.137220 3.486312 4.662343 6 7 8 9 10 6 C 0.000000 7 H 2.184116 0.000000 8 H 3.442644 2.491994 0.000000 9 H 2.130472 4.305920 5.013234 0.000000 10 H 1.088611 2.458521 4.305885 2.494542 0.000000 11 O 5.272603 6.216790 5.009150 4.902462 6.188362 12 S 5.184498 5.620097 4.124617 5.385573 6.134520 13 O 5.063378 5.063619 3.773353 5.716399 5.905372 14 C 3.673137 5.300013 4.654874 2.637747 4.571650 15 H 4.042756 5.932187 5.610709 2.438588 4.764037 16 H 4.600463 5.998466 4.921421 3.719656 5.560591 17 C 4.219894 4.574399 2.641502 4.657583 5.306005 18 H 4.917970 5.560210 3.721740 4.920082 6.000642 19 H 4.877340 4.764435 2.440588 5.611258 5.935383 11 12 13 14 15 11 O 0.000000 12 S 1.409538 0.000000 13 O 2.628292 1.407829 0.000000 14 C 3.064248 3.774966 4.677359 0.000000 15 H 3.634472 4.570155 5.465199 1.080753 0.000000 16 H 2.710431 3.484992 4.622856 1.081952 1.800654 17 C 3.334365 2.892609 3.530496 2.942067 4.022565 18 H 3.090163 3.000034 3.992196 2.703293 3.725476 19 H 3.993200 3.225321 3.631870 4.021628 5.102188 16 17 18 19 16 H 0.000000 17 C 2.703183 0.000000 18 H 2.094295 1.080503 0.000000 19 H 3.725827 1.079794 1.801866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982286 0.6903475 0.5981492 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3274818228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 0.000031 0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126815954365E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-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 0.000012091 0.000001123 -0.000037084 2 6 -0.000041663 0.000029052 -0.000097866 3 6 0.000074709 0.000068298 -0.000019722 4 6 0.000176217 0.000064764 0.000019690 5 6 0.000258330 0.000015263 0.000152420 6 6 0.000173761 -0.000034452 0.000128293 7 1 -0.000008668 0.000005092 -0.000006915 8 1 -0.000010168 0.000019647 -0.000022425 9 1 0.000026449 -0.000015807 0.000028939 10 1 0.000013796 -0.000009123 0.000022873 11 8 -0.000492338 -0.000180057 0.000093084 12 16 -0.000421233 -0.000229183 -0.000089338 13 8 -0.000097694 0.000010357 -0.000136648 14 6 0.000176220 0.000084444 -0.000048939 15 1 0.000019484 0.000001916 0.000001994 16 1 0.000018289 0.000009970 -0.000017718 17 6 0.000101054 0.000133231 0.000024061 18 1 0.000017979 0.000010628 0.000004902 19 1 0.000003385 0.000014836 0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492338 RMS 0.000120118 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 = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023891271 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 7.70351 # 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 2.533998 -1.206886 -0.281921 2 6 0 1.457459 -1.375032 0.510050 3 6 0 0.643985 -0.238802 0.975127 4 6 0 1.016388 1.110845 0.474115 5 6 0 2.227566 1.209497 -0.357557 6 6 0 2.938277 0.124059 -0.719088 7 1 0 3.135010 -2.049088 -0.622962 8 1 0 1.143296 -2.365065 0.841132 9 1 0 2.514926 2.211644 -0.677101 10 1 0 3.827012 0.197342 -1.343483 11 8 0 -2.279637 1.028405 -0.516757 12 16 0 -2.231525 -0.377564 -0.431704 13 8 0 -1.855824 -1.460173 -1.249299 14 6 0 0.285300 2.208206 0.733159 15 1 0 0.540363 3.192416 0.366760 16 1 0 -0.633238 2.199956 1.304904 17 6 0 -0.390165 -0.444993 1.811078 18 1 0 -0.997396 0.349646 2.220109 19 1 0 -0.660268 -1.420112 2.188001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467691 1.472772 0.000000 4 C 2.871690 2.524960 1.487025 0.000000 5 C 2.436909 2.832948 2.526132 1.472536 0.000000 6 C 1.458071 2.439442 2.875032 2.468023 1.346844 7 H 1.089417 2.133599 3.469327 3.959459 3.392974 8 H 2.129948 1.090174 2.188210 3.497536 3.923008 9 H 3.441348 3.923240 3.497851 2.186932 1.090405 10 H 2.184183 3.394514 3.962049 3.469547 2.134182 11 O 5.312509 4.560343 3.518394 3.442732 4.513647 12 S 4.839464 3.935790 3.204214 3.685758 4.733682 13 O 4.502278 3.752386 3.562143 4.222546 4.959477 14 C 4.213061 3.776683 2.484965 1.343799 2.441205 15 H 4.873317 4.660813 3.486273 2.138004 2.702454 16 H 4.914871 4.217031 2.772650 2.144210 3.453836 17 C 3.675847 2.443637 1.345659 2.487266 3.780586 18 H 4.599313 3.453278 2.142518 2.771866 4.217118 19 H 4.043428 2.702281 2.137203 3.486305 4.662005 6 7 8 9 10 6 C 0.000000 7 H 2.184150 0.000000 8 H 3.442671 2.492055 0.000000 9 H 2.130492 4.305957 5.013249 0.000000 10 H 1.088618 2.458549 4.305903 2.494603 0.000000 11 O 5.299567 6.229017 5.007592 4.941012 6.218143 12 S 5.202025 5.624079 4.118214 5.412302 6.153675 13 O 5.076841 5.064341 3.766093 5.736994 5.920375 14 C 3.673007 5.299478 4.654313 2.638196 4.571624 15 H 4.042755 5.931703 5.610183 2.439356 4.764185 16 H 4.600175 5.997561 4.920425 3.720136 5.560417 17 C 4.219489 4.574334 2.641775 4.657071 5.305510 18 H 4.917244 5.560014 3.722069 4.919072 5.999774 19 H 4.877003 4.764584 2.441278 5.610733 5.934915 11 12 13 14 15 11 O 0.000000 12 S 1.409361 0.000000 13 O 2.628546 1.407712 0.000000 14 C 3.087575 3.791770 4.687383 0.000000 15 H 3.662778 4.589735 5.477220 1.080729 0.000000 16 H 2.720590 3.494845 4.627657 1.081975 1.800675 17 C 3.340632 2.902624 3.541843 2.942385 4.022770 18 H 3.097627 3.013971 4.006137 2.703807 3.725714 19 H 3.991655 3.227787 3.639504 4.021860 5.102338 16 17 18 19 16 H 0.000000 17 C 2.703896 0.000000 18 H 2.096153 1.080503 0.000000 19 H 3.726323 1.079761 1.801868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989751 0.6863684 0.5945343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0592720386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 0.000038 0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127404106536E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-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 0.000016257 0.000005837 -0.000030789 2 6 -0.000036358 0.000026430 -0.000097189 3 6 0.000066517 0.000059798 -0.000024880 4 6 0.000158729 0.000059820 0.000009623 5 6 0.000239063 0.000014681 0.000148268 6 6 0.000167933 -0.000033817 0.000129802 7 1 -0.000007162 0.000005672 -0.000006066 8 1 -0.000008486 0.000020709 -0.000022558 9 1 0.000023302 -0.000016984 0.000028811 10 1 0.000012004 -0.000009143 0.000024163 11 8 -0.000441069 -0.000166447 0.000103385 12 16 -0.000389658 -0.000205576 -0.000069177 13 8 -0.000095226 0.000019638 -0.000123869 14 6 0.000148760 0.000069128 -0.000067115 15 1 0.000016258 0.000001042 0.000000046 16 1 0.000017837 0.000008049 -0.000020944 17 6 0.000091464 0.000118795 0.000015033 18 1 0.000016804 0.000008875 0.000003795 19 1 0.000003033 0.000013493 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441069 RMS 0.000110162 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 = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027815360 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 7.96911 # 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 2.535056 -1.207754 -0.283389 2 6 0 1.455327 -1.373860 0.504636 3 6 0 0.647373 -0.235281 0.973676 4 6 0 1.024569 1.113840 0.474720 5 6 0 2.241131 1.210515 -0.349388 6 6 0 2.948361 0.123214 -0.712124 7 1 0 3.132162 -2.051568 -0.627266 8 1 0 1.134514 -2.363763 0.829667 9 1 0 2.535162 2.212697 -0.662637 10 1 0 3.840855 0.194914 -1.331329 11 8 0 -2.297718 1.023442 -0.512108 12 16 0 -2.239660 -0.382326 -0.432773 13 8 0 -1.859670 -1.459907 -1.254824 14 6 0 0.293137 2.212069 0.728803 15 1 0 0.552111 3.196045 0.364596 16 1 0 -0.629438 2.204828 1.294081 17 6 0 -0.385308 -0.438666 1.811971 18 1 0 -0.988836 0.357779 2.222963 19 1 0 -0.658436 -1.413197 2.188143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467643 1.472804 0.000000 4 C 2.871602 2.524897 1.487065 0.000000 5 C 2.436959 2.832992 2.526042 1.472590 0.000000 6 C 1.458119 2.439444 2.874889 2.467977 1.346838 7 H 1.089408 2.133603 3.469307 3.959309 3.392984 8 H 2.129969 1.090171 2.188260 3.497399 3.923039 9 H 3.441412 3.923259 3.497694 2.186997 1.090389 10 H 2.184208 3.394490 3.961873 3.469539 2.134191 11 O 5.327875 4.567951 3.530652 3.466929 4.545616 12 S 4.847841 3.938884 3.214761 3.703681 4.756216 13 O 4.507869 3.753972 3.570881 4.234895 4.976699 14 C 4.212591 3.776219 2.484948 1.343748 2.441370 15 H 4.872925 4.660413 3.486266 2.137971 2.702756 16 H 4.914077 4.216217 2.772551 2.144143 3.453957 17 C 3.675670 2.443696 1.345561 2.487221 3.780139 18 H 4.598968 3.453282 2.142339 2.771603 4.216258 19 H 4.043398 2.702543 2.137184 3.486294 4.661590 6 7 8 9 10 6 C 0.000000 7 H 2.184185 0.000000 8 H 3.442705 2.492131 0.000000 9 H 2.130521 4.305998 5.013260 0.000000 10 H 1.088624 2.458584 4.305928 2.494681 0.000000 11 O 5.326515 6.241197 5.005371 4.979329 6.248173 12 S 5.220074 5.628558 4.111557 5.439293 6.173595 13 O 5.090968 5.065794 3.758616 5.757886 5.936352 14 C 3.672846 5.298829 4.653636 2.638708 4.571582 15 H 4.042725 5.931096 5.609541 2.440219 4.764324 16 H 4.599850 5.996509 4.919272 3.720685 5.560221 17 C 4.219018 4.574267 2.642116 4.656452 5.304923 18 H 4.916429 5.559800 3.722456 4.917923 5.998786 19 H 4.876586 4.764733 2.442070 5.610091 5.934335 11 12 13 14 15 11 O 0.000000 12 S 1.409202 0.000000 13 O 2.628790 1.407601 0.000000 14 C 3.108894 3.807257 4.696037 0.000000 15 H 3.689220 4.608094 5.487905 1.080705 0.000000 16 H 2.727847 3.502600 4.630407 1.082006 1.800698 17 C 3.346105 2.912159 3.552732 2.942777 4.023030 18 H 3.104335 3.027416 4.019619 2.704507 3.726097 19 H 3.989463 3.229886 3.646802 4.022154 5.102535 16 17 18 19 16 H 0.000000 17 C 2.704787 0.000000 18 H 2.098471 1.080502 0.000000 19 H 3.726969 1.079730 1.801869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002960 0.6824468 0.5909569 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8040140073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 0.000045 0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127946349174E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-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 0.000020051 0.000010190 -0.000024857 2 6 -0.000030616 0.000023820 -0.000096807 3 6 0.000059282 0.000051953 -0.000029322 4 6 0.000142410 0.000056458 0.000000309 5 6 0.000220640 0.000014526 0.000145148 6 6 0.000162623 -0.000033453 0.000131343 7 1 -0.000005723 0.000006122 -0.000005318 8 1 -0.000006772 0.000021750 -0.000022730 9 1 0.000020205 -0.000018119 0.000028823 10 1 0.000010009 -0.000009226 0.000025582 11 8 -0.000394383 -0.000153100 0.000112610 12 16 -0.000361373 -0.000184119 -0.000051506 13 8 -0.000093436 0.000028155 -0.000112289 14 6 0.000123809 0.000053747 -0.000084316 15 1 0.000013287 0.000000257 -0.000001777 16 1 0.000018085 0.000006082 -0.000024296 17 6 0.000083366 0.000105470 0.000007483 18 1 0.000015747 0.000007297 0.000002821 19 1 0.000002790 0.000012191 -0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394383 RMS 0.000101467 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 = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032469618 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 8.23469 # 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 2.536487 -1.208510 -0.284666 2 6 0 1.453251 -1.372735 0.498908 3 6 0 0.650629 -0.231958 0.971843 4 6 0 1.032435 1.116634 0.474866 5 6 0 2.254839 1.211516 -0.340857 6 6 0 2.958913 0.122482 -0.704515 7 1 0 3.129882 -2.053804 -0.631289 8 1 0 1.125701 -2.362502 0.817552 9 1 0 2.555575 2.213738 -0.647481 10 1 0 3.855496 0.192704 -1.317963 11 8 0 -2.315157 1.018622 -0.506677 12 16 0 -2.247817 -0.386925 -0.433527 13 8 0 -1.863727 -1.459284 -1.260310 14 6 0 0.300038 2.215503 0.723073 15 1 0 0.562754 3.199228 0.360942 16 1 0 -0.626984 2.209070 1.281114 17 6 0 -0.380541 -0.432652 1.812493 18 1 0 -0.980346 0.365526 2.225565 19 1 0 -0.656589 -1.406618 2.187912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467576 1.472835 0.000000 4 C 2.871474 2.524802 1.487099 0.000000 5 C 2.437008 2.833038 2.525923 1.472643 0.000000 6 C 1.458169 2.439450 2.874713 2.467913 1.346834 7 H 1.089397 2.133610 3.469273 3.959109 3.392988 8 H 2.130000 1.090166 2.188314 3.497217 3.923069 9 H 3.441480 3.923279 3.497493 2.187065 1.090371 10 H 2.184236 3.394466 3.961657 3.469518 2.134202 11 O 5.343020 4.575008 3.542013 3.489900 4.577070 12 S 4.856617 3.941975 3.224914 3.721010 4.778861 13 O 4.514051 3.755620 3.579220 4.246639 4.994112 14 C 4.212020 3.775659 2.484927 1.343698 2.441553 15 H 4.872432 4.659921 3.486253 2.137937 2.703086 16 H 4.913153 4.215276 2.772465 2.144090 3.454100 17 C 3.675471 2.443779 1.345467 2.487174 3.779607 18 H 4.598583 3.453302 2.142168 2.771353 4.215287 19 H 4.043343 2.702833 2.137163 3.486277 4.661084 6 7 8 9 10 6 C 0.000000 7 H 2.184220 0.000000 8 H 3.442746 2.492224 0.000000 9 H 2.130560 4.306043 5.013266 0.000000 10 H 1.088628 2.458624 4.305959 2.494779 0.000000 11 O 5.353319 6.253302 5.002508 5.017187 6.278319 12 S 5.238603 5.633582 4.104720 5.466425 6.194241 13 O 5.105756 5.068062 3.750999 5.779003 5.953310 14 C 3.672650 5.298046 4.652824 2.639293 4.571523 15 H 4.042665 5.930347 5.608765 2.441197 4.764458 16 H 4.599481 5.995284 4.917933 3.721314 5.559996 17 C 4.218465 4.574196 2.642535 4.655709 5.304228 18 H 4.915505 5.559564 3.722912 4.916606 5.997651 19 H 4.876077 4.764883 2.442981 5.609316 5.933624 11 12 13 14 15 11 O 0.000000 12 S 1.409059 0.000000 13 O 2.629025 1.407497 0.000000 14 C 3.127947 3.821246 4.703163 0.000000 15 H 3.713512 4.625038 5.497090 1.080682 0.000000 16 H 2.731902 3.508031 4.630895 1.082045 1.800723 17 C 3.350744 2.921202 3.563135 2.943255 4.023352 18 H 3.110209 3.040302 4.032569 2.705416 3.726639 19 H 3.986658 3.231675 3.653791 4.022517 5.102786 16 17 18 19 16 H 0.000000 17 C 2.705882 0.000000 18 H 2.101311 1.080502 0.000000 19 H 3.727782 1.079699 1.801868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022120 0.6785962 0.5874348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5630336868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 0.000052 0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128449254154E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-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 0.000023502 0.000014134 -0.000019160 2 6 -0.000024488 0.000021249 -0.000096754 3 6 0.000052915 0.000044808 -0.000033204 4 6 0.000127100 0.000054778 -0.000008318 5 6 0.000203018 0.000014769 0.000143005 6 6 0.000157867 -0.000033230 0.000132953 7 1 -0.000004352 0.000006432 -0.000004654 8 1 -0.000005047 0.000022712 -0.000022924 9 1 0.000017185 -0.000019157 0.000028941 10 1 0.000007818 -0.000009344 0.000027124 11 8 -0.000352056 -0.000140125 0.000120996 12 16 -0.000336237 -0.000164758 -0.000035946 13 8 -0.000092253 0.000035973 -0.000101905 14 6 0.000101463 0.000038125 -0.000100640 15 1 0.000010586 -0.000000462 -0.000003495 16 1 0.000019056 0.000004049 -0.000027764 17 6 0.000076504 0.000093217 0.000001102 18 1 0.000014781 0.000005904 0.000001959 19 1 0.000002635 0.000010925 -0.000001317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352056 RMS 0.000094011 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 = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037898073 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 8.50025 # 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 2.538321 -1.209146 -0.285731 2 6 0 1.451274 -1.371673 0.492887 3 6 0 0.653740 -0.228873 0.969626 4 6 0 1.039918 1.119195 0.474522 5 6 0 2.268610 1.212499 -0.331977 6 6 0 2.969895 0.121878 -0.696254 7 1 0 3.128241 -2.055768 -0.634998 8 1 0 1.116946 -2.361303 0.804822 9 1 0 2.576035 2.214770 -0.631657 10 1 0 3.870886 0.190745 -1.303372 11 8 0 -2.331827 1.013997 -0.500453 12 16 0 -2.255964 -0.391320 -0.433960 13 8 0 -1.868004 -1.458284 -1.265732 14 6 0 0.305908 2.218447 0.715901 15 1 0 0.572157 3.201912 0.355714 16 1 0 -0.625963 2.212586 1.265907 17 6 0 -0.375866 -0.427014 1.812649 18 1 0 -0.971963 0.372813 2.227895 19 1 0 -0.654689 -1.400438 2.187334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.467489 1.472865 0.000000 4 C 2.871300 2.524673 1.487128 0.000000 5 C 2.437056 2.833088 2.525773 1.472695 0.000000 6 C 1.458222 2.439460 2.874501 2.467827 1.346830 7 H 1.089387 2.133619 3.469225 3.958853 3.392986 8 H 2.130042 1.090158 2.188373 3.496984 3.923098 9 H 3.441552 3.923297 3.497244 2.187137 1.090351 10 H 2.184266 3.394440 3.961392 3.469482 2.134216 11 O 5.357873 4.581484 3.552388 3.511454 4.607798 12 S 4.865797 3.945092 3.234628 3.737624 4.801501 13 O 4.520859 3.757372 3.587125 4.257686 5.011642 14 C 4.211333 3.774992 2.484903 1.343648 2.441758 15 H 4.871825 4.659329 3.486234 2.137902 2.703449 16 H 4.912079 4.214189 2.772390 2.144051 3.454268 17 C 3.675243 2.443889 1.345376 2.487125 3.778978 18 H 4.598151 3.453340 2.142003 2.771113 4.214182 19 H 4.043260 2.703157 2.137139 3.486254 4.660477 6 7 8 9 10 6 C 0.000000 7 H 2.184255 0.000000 8 H 3.442795 2.492337 0.000000 9 H 2.130609 4.306093 5.013267 0.000000 10 H 1.088632 2.458672 4.305998 2.494898 0.000000 11 O 5.379821 6.265293 4.999042 5.054322 6.308413 12 S 5.257545 5.639190 4.097796 5.493542 6.215543 13 O 5.121180 5.071220 3.743335 5.800246 5.971228 14 C 3.672412 5.297113 4.651860 2.639962 4.571445 15 H 4.042572 5.929441 5.607838 2.442309 4.764589 16 H 4.599058 5.993859 4.916380 3.722035 5.559739 17 C 4.217819 4.574121 2.643043 4.654822 5.303406 18 H 4.914454 5.559301 3.723447 4.915091 5.996347 19 H 4.875463 4.765037 2.444031 5.608388 5.932767 11 12 13 14 15 11 O 0.000000 12 S 1.408933 0.000000 13 O 2.629250 1.407398 0.000000 14 C 3.144497 3.833570 4.708621 0.000000 15 H 3.735387 4.640385 5.504625 1.080660 0.000000 16 H 2.732510 3.510951 4.628947 1.082093 1.800752 17 C 3.354509 2.929726 3.573013 2.943830 4.023743 18 H 3.115161 3.052544 4.044902 2.706556 3.727354 19 H 3.983275 3.233200 3.660484 4.022958 5.103098 16 17 18 19 16 H 0.000000 17 C 2.707206 0.000000 18 H 2.104733 1.080501 0.000000 19 H 3.728780 1.079669 1.801868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5047360 0.6748329 0.5839879 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3377130063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 0.000059 0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128919203427E-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=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.21D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-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 0.000026634 0.000017633 -0.000013619 2 6 -0.000018024 0.000018733 -0.000097002 3 6 0.000047310 0.000038385 -0.000036656 4 6 0.000112653 0.000054814 -0.000016276 5 6 0.000186215 0.000015351 0.000141707 6 6 0.000153657 -0.000032993 0.000134651 7 1 -0.000003044 0.000006591 -0.000004047 8 1 -0.000003346 0.000023523 -0.000023112 9 1 0.000014274 -0.000020027 0.000029120 10 1 0.000005469 -0.000009465 0.000028761 11 8 -0.000313824 -0.000127659 0.000128757 12 16 -0.000314101 -0.000147378 -0.000022180 13 8 -0.000091617 0.000043136 -0.000092699 14 6 0.000081805 0.000022157 -0.000116154 15 1 0.000008168 -0.000001135 -0.000005120 16 1 0.000020705 0.000001943 -0.000031300 17 6 0.000070645 0.000081993 -0.000004398 18 1 0.000013878 0.000004707 0.000001196 19 1 0.000002542 0.000009692 -0.000001630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314101 RMS 0.000087761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044261801 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 8.76580 # 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 2.540579 -1.209651 -0.286560 2 6 0 1.449438 -1.370690 0.486609 3 6 0 0.656695 -0.226062 0.967030 4 6 0 1.046958 1.121495 0.473669 5 6 0 2.282347 1.213463 -0.322781 6 6 0 2.981254 0.121418 -0.687355 7 1 0 3.127301 -2.057435 -0.638352 8 1 0 1.108349 -2.360181 0.791542 9 1 0 2.596385 2.215797 -0.615221 10 1 0 3.886946 0.189069 -1.287577 11 8 0 -2.347600 1.009616 -0.493443 12 16 0 -2.264066 -0.395475 -0.434066 13 8 0 -1.872500 -1.456897 -1.271065 14 6 0 0.310677 2.220852 0.707257 15 1 0 0.580217 3.204053 0.348868 16 1 0 -0.626418 2.215294 1.248434 17 6 0 -0.371296 -0.421806 1.812440 18 1 0 -0.963737 0.379569 2.229922 19 1 0 -0.652712 -1.394719 2.186433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467378 1.472895 0.000000 4 C 2.871079 2.524508 1.487151 0.000000 5 C 2.437104 2.833142 2.525587 1.472745 0.000000 6 C 1.458278 2.439474 2.874249 2.467718 1.346828 7 H 1.089375 2.133631 3.469160 3.958537 3.392978 8 H 2.130095 1.090147 2.188436 3.496696 3.923126 9 H 3.441631 3.923315 3.496940 2.187214 1.090328 10 H 2.184298 3.394412 3.961075 3.469430 2.134234 11 O 5.372358 4.587358 3.561694 3.531408 4.637573 12 S 4.875372 3.948265 3.243858 3.753406 4.823996 13 O 4.528315 3.759271 3.594558 4.267954 5.029196 14 C 4.210520 3.774206 2.484873 1.343598 2.441985 15 H 4.871095 4.658625 3.486210 2.137865 2.703850 16 H 4.910838 4.212937 2.772325 2.144025 3.454461 17 C 3.674985 2.444029 1.345287 2.487072 3.778240 18 H 4.597666 3.453398 2.141841 2.770879 4.212924 19 H 4.043149 2.703519 2.137112 3.486226 4.659757 6 7 8 9 10 6 C 0.000000 7 H 2.184292 0.000000 8 H 3.442854 2.492473 0.000000 9 H 2.130669 4.306149 5.013263 0.000000 10 H 1.088634 2.458726 4.306044 2.495043 0.000000 11 O 5.405846 6.277128 4.995027 5.090450 6.338257 12 S 5.276809 5.645412 4.090888 5.520466 6.237397 13 O 5.137190 5.075330 3.735736 5.821489 5.990049 14 C 3.672130 5.296014 4.650725 2.640726 4.571346 15 H 4.042446 5.928363 5.606744 2.443573 4.764718 16 H 4.598575 5.992210 4.914585 3.722858 5.559443 17 C 4.217067 4.574040 2.643648 4.653774 5.302443 18 H 4.913257 5.559008 3.724072 4.913353 5.994849 19 H 4.874734 4.765197 2.445235 5.607292 5.931748 11 12 13 14 15 11 O 0.000000 12 S 1.408823 0.000000 13 O 2.629467 1.407305 0.000000 14 C 3.158356 3.844098 4.712309 0.000000 15 H 3.754617 4.653980 5.510395 1.080638 0.000000 16 H 2.729517 3.511241 4.624454 1.082151 1.800786 17 C 3.357356 2.937696 3.582321 2.944513 4.024211 18 H 3.119095 3.064047 4.056522 2.707944 3.728252 19 H 3.979348 3.234496 3.666884 4.023485 5.103475 16 17 18 19 16 H 0.000000 17 C 2.708780 0.000000 18 H 2.108789 1.080500 0.000000 19 H 3.729977 1.079641 1.801867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5078697 0.6711743 0.5806370 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1293447987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 0.000066 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129362277656E-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=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-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 0.000029492 0.000020612 -0.000008163 2 6 -0.000011315 0.000016316 -0.000097485 3 6 0.000042412 0.000032692 -0.000039791 4 6 0.000098979 0.000056408 -0.000023604 5 6 0.000170256 0.000016173 0.000141080 6 6 0.000149991 -0.000032548 0.000136448 7 1 -0.000001808 0.000006597 -0.000003477 8 1 -0.000001703 0.000024102 -0.000023258 9 1 0.000011514 -0.000020658 0.000029290 10 1 0.000003024 -0.000009543 0.000030436 11 8 -0.000279390 -0.000115886 0.000136062 12 16 -0.000294818 -0.000131803 -0.000009947 13 8 -0.000091465 0.000049711 -0.000084623 14 6 0.000064846 0.000005907 -0.000130849 15 1 0.000006032 -0.000001791 -0.000006670 16 1 0.000022925 -0.000000224 -0.000034806 17 6 0.000065533 0.000071724 -0.000009286 18 1 0.000013001 0.000003709 0.000000509 19 1 0.000002494 0.000008502 -0.000001866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294818 RMS 0.000082670 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 = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051060981 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 9.03134 # 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 2.543274 -1.210020 -0.287131 2 6 0 1.447787 -1.369797 0.480121 3 6 0 0.659482 -0.223554 0.964070 4 6 0 1.053500 1.123513 0.472299 5 6 0 2.295944 1.214408 -0.313318 6 6 0 2.992914 0.121113 -0.677850 7 1 0 3.127115 -2.058783 -0.641307 8 1 0 1.100017 -2.359154 0.777802 9 1 0 2.616453 2.216824 -0.598264 10 1 0 3.903567 0.187702 -1.270640 11 8 0 -2.362363 1.005522 -0.485675 12 16 0 -2.272087 -0.399357 -0.433848 13 8 0 -1.877208 -1.455119 -1.276283 14 6 0 0.314314 2.222677 0.697159 15 1 0 0.586871 3.205620 0.340411 16 1 0 -0.628334 2.217131 1.228746 17 6 0 -0.366852 -0.417078 1.811861 18 1 0 -0.955732 0.385738 2.231605 19 1 0 -0.650649 -1.389510 2.185226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467243 1.472924 0.000000 4 C 2.870807 2.524306 1.487171 0.000000 5 C 2.437152 2.833202 2.525364 1.472794 0.000000 6 C 1.458339 2.439493 2.873952 2.467585 1.346828 7 H 1.089363 2.133646 3.469080 3.958157 3.392964 8 H 2.130161 1.090131 2.188505 3.496350 3.923153 9 H 3.441717 3.923333 3.496579 2.187294 1.090302 10 H 2.184333 3.394381 3.960700 3.469360 2.134255 11 O 5.386401 4.592618 3.569865 3.549613 4.666172 12 S 4.885325 3.951526 3.252565 3.768257 4.846202 13 O 4.536426 3.761360 3.601491 4.277375 5.046670 14 C 4.209572 3.773292 2.484839 1.343547 2.442238 15 H 4.870236 4.657804 3.486180 2.137827 2.704296 16 H 4.909414 4.211505 2.772267 2.144010 3.454681 17 C 3.674692 2.444202 1.345200 2.487016 3.777382 18 H 4.597121 3.453478 2.141682 2.770647 4.211500 19 H 4.043007 2.703924 2.137082 3.486191 4.658918 6 7 8 9 10 6 C 0.000000 7 H 2.184329 0.000000 8 H 3.442921 2.492633 0.000000 9 H 2.130742 4.306211 5.013254 0.000000 10 H 1.088634 2.458787 4.306098 2.495214 0.000000 11 O 5.431215 6.288764 4.990540 5.125283 6.367643 12 S 5.296287 5.652266 4.084113 5.547004 6.259677 13 O 5.153710 5.080438 3.728326 5.842591 6.009680 14 C 3.671800 5.294737 4.649409 2.641590 4.571224 15 H 4.042286 5.927103 5.605474 2.445001 4.764849 16 H 4.598025 5.990321 4.912528 3.723790 5.559105 17 C 4.216199 4.573952 2.644360 4.652553 5.301325 18 H 4.911900 5.558683 3.724792 4.911369 5.993140 19 H 4.873883 4.765366 2.446605 5.606016 5.930555 11 12 13 14 15 11 O 0.000000 12 S 1.408730 0.000000 13 O 2.629675 1.407217 0.000000 14 C 3.169410 3.852753 4.714173 0.000000 15 H 3.771051 4.665723 5.514334 1.080617 0.000000 16 H 2.722883 3.508867 4.617389 1.082221 1.800826 17 C 3.359244 2.945070 3.591008 2.945310 4.024760 18 H 3.121915 3.074704 4.067328 2.709592 3.729339 19 H 3.974903 3.235585 3.672982 4.024101 5.103921 16 17 18 19 16 H 0.000000 17 C 2.710618 0.000000 18 H 2.113508 1.080500 0.000000 19 H 3.731382 1.079614 1.801869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5116021 0.6676370 0.5774013 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9389602390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 0.000072 0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129784105987E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.30D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-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 0.000032142 0.000023022 -0.000002731 2 6 -0.000004441 0.000014026 -0.000098071 3 6 0.000038149 0.000027725 -0.000042725 4 6 0.000086031 0.000059231 -0.000030324 5 6 0.000155229 0.000017108 0.000140859 6 6 0.000146795 -0.000031712 0.000138294 7 1 -0.000000650 0.000006457 -0.000002918 8 1 -0.000000162 0.000024373 -0.000023322 9 1 0.000008970 -0.000020983 0.000029393 10 1 0.000000573 -0.000009537 0.000032073 11 8 -0.000248456 -0.000104941 0.000143006 12 16 -0.000278209 -0.000117811 0.000001025 13 8 -0.000091729 0.000055688 -0.000077652 14 6 0.000050518 -0.000010405 -0.000144656 15 1 0.000004188 -0.000002441 -0.000008135 16 1 0.000025519 -0.000002407 -0.000038143 17 6 0.000060941 0.000062330 -0.000013800 18 1 0.000012122 0.000002914 -0.000000110 19 1 0.000002470 0.000007364 -0.000002063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278209 RMS 0.000078662 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 = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058078547 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 9.29688 # 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 2.546414 -1.210247 -0.287421 2 6 0 1.446364 -1.369004 0.473481 3 6 0 0.662095 -0.221369 0.960764 4 6 0 1.059510 1.125237 0.470417 5 6 0 2.309296 1.215336 -0.303652 6 6 0 3.004793 0.120973 -0.667792 7 1 0 3.127722 -2.059802 -0.643818 8 1 0 1.092057 -2.358232 0.763718 9 1 0 2.636066 2.217856 -0.580904 10 1 0 3.920617 0.186661 -1.252659 11 8 0 -2.376031 1.001746 -0.477194 12 16 0 -2.279992 -0.402944 -0.433316 13 8 0 -1.882117 -1.452960 -1.281366 14 6 0 0.316831 2.223902 0.685677 15 1 0 0.592112 3.206599 0.330406 16 1 0 -0.631632 2.218061 1.206981 17 6 0 -0.362564 -0.412862 1.810903 18 1 0 -0.948024 0.391279 2.232890 19 1 0 -0.648507 -1.384848 2.183716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467084 1.472953 0.000000 4 C 2.870485 2.524065 1.487187 0.000000 5 C 2.437200 2.833267 2.525102 1.472842 0.000000 6 C 1.458403 2.439515 2.873609 2.467426 1.346828 7 H 1.089349 2.133664 3.468982 3.957713 3.392943 8 H 2.130239 1.090111 2.188579 3.495946 3.923180 9 H 3.441811 3.923351 3.496158 2.187378 1.090272 10 H 2.184370 3.394345 3.960265 3.469272 2.134279 11 O 5.399944 4.597276 3.576863 3.565973 4.693403 12 S 4.895632 3.954907 3.260722 3.782109 4.867978 13 O 4.545186 3.763685 3.607905 4.285909 5.063958 14 C 4.208484 3.772247 2.484800 1.343494 2.442517 15 H 4.869244 4.656862 3.486146 2.137787 2.704788 16 H 4.907801 4.209885 2.772214 2.144004 3.454928 17 C 3.674362 2.444408 1.345114 2.486955 3.776401 18 H 4.596514 3.453579 2.141524 2.770415 4.209898 19 H 4.042836 2.704375 2.137048 3.486150 4.657956 6 7 8 9 10 6 C 0.000000 7 H 2.184368 0.000000 8 H 3.442998 2.492820 0.000000 9 H 2.130828 4.306279 5.013238 0.000000 10 H 1.088631 2.458854 4.306159 2.495412 0.000000 11 O 5.455764 6.300170 4.985675 5.158566 6.396366 12 S 5.315865 5.659758 4.077592 5.572971 6.282238 13 O 5.170651 5.086572 3.721236 5.863405 6.030001 14 C 3.671420 5.293277 4.647905 2.642558 4.571080 15 H 4.042093 5.925657 5.604020 2.446599 4.764984 16 H 4.597406 5.988181 4.910198 3.724834 5.558722 17 C 4.215211 4.573856 2.645181 4.651151 5.300046 18 H 4.910375 5.558322 3.725614 4.909126 5.991209 19 H 4.872904 4.765545 2.448149 5.604554 5.929183 11 12 13 14 15 11 O 0.000000 12 S 1.408653 0.000000 13 O 2.629872 1.407135 0.000000 14 C 3.177648 3.859528 4.714228 0.000000 15 H 3.784636 4.675581 5.516440 1.080597 0.000000 16 H 2.712710 3.503902 4.607817 1.082301 1.800872 17 C 3.360142 2.951804 3.599024 2.946225 4.025391 18 H 3.123529 3.084410 4.077223 2.711501 3.730615 19 H 3.969964 3.236469 3.678753 4.024808 5.104437 16 17 18 19 16 H 0.000000 17 C 2.712725 0.000000 18 H 2.118897 1.080499 0.000000 19 H 3.732994 1.079587 1.801875 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5159085 0.6642344 0.5742964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7671364028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 0.000078 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130189694316E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-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 0.000034662 0.000024836 0.000002692 2 6 0.000002493 0.000011897 -0.000098598 3 6 0.000034482 0.000023434 -0.000045545 4 6 0.000073841 0.000062788 -0.000036472 5 6 0.000141237 0.000018015 0.000140751 6 6 0.000143979 -0.000030347 0.000140117 7 1 0.000000423 0.000006195 -0.000002347 8 1 0.000001244 0.000024288 -0.000023266 9 1 0.000006696 -0.000020962 0.000029370 10 1 -0.000001777 -0.000009411 0.000033590 11 8 -0.000220730 -0.000095040 0.000149606 12 16 -0.000264035 -0.000105144 0.000010893 13 8 -0.000092369 0.000061136 -0.000071659 14 6 0.000038673 -0.000026371 -0.000157411 15 1 0.000002620 -0.000003102 -0.000009505 16 1 0.000028254 -0.000004535 -0.000041140 17 6 0.000056643 0.000053721 -0.000018147 18 1 0.000011213 0.000002314 -0.000000675 19 1 0.000002448 0.000006288 -0.000002254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264035 RMS 0.000075622 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 = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064784842 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 9.56242 # 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 2.549993 -1.210332 -0.287412 2 6 0 1.445208 -1.368316 0.466754 3 6 0 0.664530 -0.219515 0.957137 4 6 0 1.064973 1.126664 0.468043 5 6 0 2.322307 1.216250 -0.293853 6 6 0 3.016805 0.121001 -0.657248 7 1 0 3.129146 -2.060487 -0.645839 8 1 0 1.084568 -2.357422 0.749418 9 1 0 2.655069 2.218897 -0.563278 10 1 0 3.937958 0.185954 -1.233761 11 8 0 -2.388563 0.998304 -0.468063 12 16 0 -2.287758 -0.406226 -0.432486 13 8 0 -1.887213 -1.450438 -1.286297 14 6 0 0.318289 2.224529 0.672925 15 1 0 0.595991 3.206996 0.318969 16 1 0 -0.636175 2.218082 1.183350 17 6 0 -0.358468 -0.409174 1.809551 18 1 0 -0.940688 0.396173 2.233714 19 1 0 -0.646313 -1.380749 2.181898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466899 1.472982 0.000000 4 C 2.870113 2.523787 1.487200 0.000000 5 C 2.437249 2.833338 2.524802 1.472889 0.000000 6 C 1.458472 2.439541 2.873219 2.467242 1.346830 7 H 1.089335 2.133685 3.468868 3.957205 3.392917 8 H 2.130329 1.090087 2.188658 3.495484 3.923205 9 H 3.441912 3.923369 3.495678 2.187465 1.090240 10 H 2.184408 3.394305 3.959769 3.469166 2.134306 11 O 5.412952 4.601366 3.582688 3.580458 4.719125 12 S 4.906268 3.958445 3.268320 3.794932 4.889207 13 O 4.554582 3.766293 3.613801 4.293549 5.080967 14 C 4.207258 3.771072 2.484756 1.343437 2.442822 15 H 4.868122 4.655801 3.486106 2.137744 2.705326 16 H 4.905999 4.208077 2.772163 2.144006 3.455201 17 C 3.673996 2.444647 1.345029 2.486890 3.775297 18 H 4.595844 3.453703 2.141365 2.770178 4.208118 19 H 4.042636 2.704872 2.137010 3.486103 4.656871 6 7 8 9 10 6 C 0.000000 7 H 2.184409 0.000000 8 H 3.443084 2.493033 0.000000 9 H 2.130927 4.306355 5.013216 0.000000 10 H 1.088627 2.458928 4.306227 2.495638 0.000000 11 O 5.479366 6.311333 4.980542 5.190100 6.424257 12 S 5.335435 5.667888 4.071443 5.598207 6.304939 13 O 5.187920 5.093741 3.714598 5.883800 6.050880 14 C 3.670991 5.291637 4.646214 2.643629 4.570913 15 H 4.041869 5.924028 5.602387 2.448367 4.765124 16 H 4.596717 5.985794 4.907595 3.725989 5.558296 17 C 4.214101 4.573753 2.646110 4.649568 5.298603 18 H 4.908679 5.557927 3.726537 4.906624 5.989053 19 H 4.871800 4.765735 2.449865 5.602907 5.927632 11 12 13 14 15 11 O 0.000000 12 S 1.408592 0.000000 13 O 2.630057 1.407058 0.000000 14 C 3.183163 3.864490 4.712555 0.000000 15 H 3.795432 4.683595 5.516781 1.080576 0.000000 16 H 2.699239 3.496519 4.595900 1.082393 1.800927 17 C 3.360031 2.957853 3.606323 2.947255 4.026104 18 H 3.123860 3.093067 4.086118 2.713663 3.732071 19 H 3.964546 3.237134 3.684164 4.025603 5.105020 16 17 18 19 16 H 0.000000 17 C 2.715092 0.000000 18 H 2.124935 1.080499 0.000000 19 H 3.734808 1.079562 1.801886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5207531 0.6609742 0.5713318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6138628578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 0.000083 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130583253196E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-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 0.000037128 0.000026062 0.000008125 2 6 0.000009401 0.000009971 -0.000098886 3 6 0.000031379 0.000019738 -0.000048314 4 6 0.000062538 0.000066481 -0.000042087 5 6 0.000128376 0.000018755 0.000140445 6 6 0.000141442 -0.000028373 0.000141848 7 1 0.000001403 0.000005839 -0.000001748 8 1 0.000002489 0.000023836 -0.000023067 9 1 0.000004723 -0.000020591 0.000029162 10 1 -0.000003940 -0.000009145 0.000034897 11 8 -0.000195965 -0.000086315 0.000155780 12 16 -0.000252048 -0.000093558 0.000019812 13 8 -0.000093321 0.000066056 -0.000066539 14 6 0.000029101 -0.000041458 -0.000168875 15 1 0.000001324 -0.000003756 -0.000010758 16 1 0.000030863 -0.000006525 -0.000043623 17 6 0.000052431 0.000045809 -0.000022505 18 1 0.000010256 0.000001878 -0.000001207 19 1 0.000002419 0.000005297 -0.000002459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252048 RMS 0.000073396 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 = 0.000000028 at pt 33 Maximum DWI gradient std dev = 0.070702019 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 9.82797 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001464 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 2.557404 -1.160682 -0.210898 2 6 0 1.468336 -1.391708 0.562075 3 6 0 0.530987 -0.325616 0.897261 4 6 0 0.802681 1.003961 0.369860 5 6 0 1.975013 1.182532 -0.477529 6 6 0 2.820093 0.157871 -0.745640 7 1 0 3.260984 -1.956727 -0.455323 8 1 0 1.255743 -2.383661 0.959435 9 1 0 2.149403 2.180776 -0.879863 10 1 0 3.703598 0.289999 -1.366257 11 8 0 -1.709824 1.146793 -0.421746 12 16 0 -2.019407 -0.269425 -0.262514 13 8 0 -1.773925 -1.370293 -1.137480 14 6 0 -0.104459 2.022432 0.532683 15 1 0 -0.039077 2.945506 -0.031246 16 1 0 -0.842462 2.051584 1.327947 17 6 0 -0.648443 -0.611297 1.552494 18 1 0 -1.201837 0.137130 2.108395 19 1 0 -0.876775 -1.618492 1.878331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355334 0.000000 3 C 2.455956 1.458604 0.000000 4 C 2.846403 2.493847 1.455934 0.000000 5 C 2.429182 2.822093 2.499954 1.457504 0.000000 6 C 1.446906 2.436917 2.858827 2.455638 1.354981 7 H 1.090163 2.137272 3.455849 3.935715 3.392516 8 H 2.135341 1.089524 2.182816 3.468263 3.911515 9 H 3.432102 3.912248 3.472671 2.181826 1.090310 10 H 2.180158 3.397499 3.945625 3.455309 2.138799 11 O 4.855732 4.184805 2.988143 2.638128 3.685432 12 S 4.663068 3.755505 2.802275 3.159998 4.255561 13 O 4.434287 3.660765 3.247174 3.814191 4.583338 14 C 4.215523 3.759109 2.459683 1.373571 2.459707 15 H 4.861561 4.629876 3.447802 2.153844 2.713633 16 H 4.924001 4.216942 2.779016 2.173003 3.457334 17 C 3.699842 2.463884 1.379129 2.472538 3.771119 18 H 4.603839 3.443585 2.164176 2.791414 4.227558 19 H 4.045746 2.698797 2.148446 3.460249 4.639883 6 7 8 9 10 6 C 0.000000 7 H 2.179494 0.000000 8 H 3.437130 2.490944 0.000000 9 H 2.135412 4.305204 5.001573 0.000000 10 H 1.087752 2.464444 4.306889 2.495424 0.000000 11 O 4.647905 5.860196 4.813144 4.021520 5.561595 12 S 4.882290 5.546773 4.085310 4.874790 5.855253 13 O 4.857347 5.114640 3.821368 5.298015 5.728190 14 C 3.696444 5.304344 4.630974 2.664629 4.594409 15 H 4.056615 5.924705 5.572974 2.468686 4.779288 16 H 4.615216 6.007069 4.920332 3.720534 5.570330 17 C 4.231286 4.596208 2.668130 4.641118 5.317114 18 H 4.931721 5.556407 3.703269 4.933254 6.013308 19 H 4.869038 4.762499 2.444890 5.585681 5.928702 11 12 13 14 15 11 O 0.000000 12 S 1.458379 0.000000 13 O 2.617653 1.427494 0.000000 14 C 2.062735 3.090627 4.133660 0.000000 15 H 2.485811 3.782985 4.781169 1.083677 0.000000 16 H 2.152298 3.049893 4.319166 1.085331 1.814368 17 C 2.848690 2.300146 3.013096 2.876189 3.940864 18 H 2.771116 2.540653 3.624268 2.690999 3.717130 19 H 3.692036 2.776474 3.156200 3.957724 5.017799 16 17 18 19 16 H 0.000000 17 C 2.679366 0.000000 18 H 2.098424 1.084165 0.000000 19 H 3.711275 1.082935 1.800224 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663664 0.8141235 0.6909429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4274630859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= -0.018719 -0.009102 -0.006756 Rot= 0.999991 0.002500 -0.001692 -0.003143 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557790553967E-02 A.U. after 18 cycles NFock= 17 Conv=0.76D-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=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.95D-09 Max=4.97D-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 0.000146167 0.000235217 -0.000063751 2 6 -0.000201350 0.000172623 0.000189992 3 6 0.000356203 0.000145733 -0.000568271 4 6 0.000159462 -0.000775157 -0.000278810 5 6 -0.000408115 0.000042932 0.000196600 6 6 0.000026837 -0.000189746 0.000126527 7 1 -0.000000864 0.000005632 0.000008233 8 1 -0.000000137 0.000008947 0.000008244 9 1 -0.000023297 -0.000003583 0.000007294 10 1 -0.000004053 0.000013937 0.000013027 11 8 0.002401773 0.001270735 0.001134524 12 16 0.001191018 -0.000224655 0.001925836 13 8 0.000259197 0.000299792 0.000121771 14 6 -0.002385602 -0.000854145 -0.001261333 15 1 -0.000163192 -0.000124725 -0.000128392 16 1 0.000183521 0.000063221 0.000003226 17 6 -0.001595293 0.000011514 -0.001405813 18 1 0.000098470 -0.000087044 0.000045972 19 1 -0.000040746 -0.000011229 -0.000074875 ------------------------------------------------------------------- Cartesian Forces: Max 0.002401773 RMS 0.000704616 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 = 0.000002578 at pt 48 Maximum DWI gradient std dev = 0.070213744 at pt 42 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 0.26562 # 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 2.558058 -1.159323 -0.210950 2 6 0 1.467599 -1.390422 0.563131 3 6 0 0.531818 -0.325040 0.893720 4 6 0 0.801874 0.999555 0.367723 5 6 0 1.972524 1.182334 -0.476269 6 6 0 2.820043 0.157246 -0.744669 7 1 0 3.260843 -1.956400 -0.454528 8 1 0 1.255596 -2.382494 0.960250 9 1 0 2.147143 2.180482 -0.878529 10 1 0 3.703412 0.291652 -1.364867 11 8 0 -1.694183 1.153405 -0.413858 12 16 0 -2.015324 -0.269245 -0.256134 13 8 0 -1.772198 -1.368388 -1.136763 14 6 0 -0.122426 2.013304 0.520945 15 1 0 -0.059952 2.932702 -0.050065 16 1 0 -0.837447 2.053622 1.337233 17 6 0 -0.660143 -0.611102 1.539099 18 1 0 -1.198046 0.134893 2.113663 19 1 0 -0.882962 -1.618932 1.867653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357095 0.000000 3 C 2.453971 1.456027 0.000000 4 C 2.842499 2.488647 1.450571 0.000000 5 C 2.428292 2.820350 2.494931 1.454700 0.000000 6 C 1.444592 2.436128 2.855327 2.453550 1.356883 7 H 1.090216 2.138150 3.453504 3.931959 3.392918 8 H 2.136413 1.089429 2.182062 3.463409 3.909676 9 H 3.430569 3.910437 3.468110 2.181166 1.090231 10 H 2.179149 3.397853 3.942148 3.452813 2.139835 11 O 4.844733 4.174019 2.975003 2.620084 3.667352 12 S 4.659410 3.749532 2.795212 3.152087 4.249526 13 O 4.433053 3.658745 3.243443 3.807424 4.578796 14 C 4.217372 3.757035 2.456594 1.380396 2.464500 15 H 4.860506 4.625886 3.442936 2.157394 2.715951 16 H 4.924362 4.215911 2.780220 2.176782 3.455990 17 C 3.704056 2.467213 1.385322 2.470593 3.769491 18 H 4.602949 3.440407 2.166155 2.792064 4.225801 19 H 4.046288 2.697986 2.150419 3.456144 4.636255 6 7 8 9 10 6 C 0.000000 7 H 2.178529 0.000000 8 H 3.435770 2.490817 0.000000 9 H 2.136397 4.305101 4.999671 0.000000 10 H 1.087682 2.465426 4.306858 2.495230 0.000000 11 O 4.634652 5.850199 4.805409 4.003323 5.548069 12 S 4.878661 5.542905 4.079746 4.869771 5.852165 13 O 4.854892 5.112994 3.820132 5.293618 5.726261 14 C 3.702006 5.306280 4.627631 2.671595 4.599718 15 H 4.059556 5.924069 5.568007 2.474562 4.781919 16 H 4.616036 6.007218 4.919560 3.719338 5.570034 17 C 4.232924 4.599838 2.672630 4.638828 5.318703 18 H 4.931084 5.554350 3.699724 4.932336 6.012407 19 H 4.867368 4.762093 2.445370 5.581989 5.927422 11 12 13 14 15 11 O 0.000000 12 S 1.466950 0.000000 13 O 2.624522 1.429241 0.000000 14 C 2.020818 3.065444 4.111640 0.000000 15 H 2.443144 3.757447 4.755215 1.084088 0.000000 16 H 2.147256 3.053183 4.324878 1.085913 1.817107 17 C 2.827856 2.275136 2.995060 2.865884 3.929914 18 H 2.769816 2.539136 3.626951 2.687404 3.715469 19 H 3.680927 2.759415 3.143251 3.947807 5.007231 16 17 18 19 16 H 0.000000 17 C 2.678235 0.000000 18 H 2.101046 1.084423 0.000000 19 H 3.710939 1.083197 1.798806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746105 0.8172298 0.6928362 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7605251416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= -0.000220 -0.000119 -0.000110 Rot= 1.000000 0.000022 0.000001 -0.000035 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.619899511150E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-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=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.29D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.77D-09 Max=5.63D-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 0.000291721 0.000483311 -0.000110397 2 6 -0.000355076 0.000407225 0.000398227 3 6 0.000604534 0.000238795 -0.001192141 4 6 0.000142377 -0.001569107 -0.000671211 5 6 -0.000831602 0.000042063 0.000465646 6 6 0.000042731 -0.000356846 0.000289220 7 1 -0.000006785 0.000008721 0.000014772 8 1 -0.000005290 0.000023793 0.000014154 9 1 -0.000051724 -0.000007635 0.000027183 10 1 -0.000005958 0.000036137 0.000029199 11 8 0.005957624 0.002986897 0.002946577 12 16 0.002915957 -0.000320676 0.004726370 13 8 0.000640832 0.000668452 0.000278152 14 6 -0.005631186 -0.002411574 -0.003241700 15 1 -0.000434952 -0.000273156 -0.000372978 16 1 0.000305528 0.000101417 0.000105727 17 6 -0.003628223 0.000086140 -0.003602412 18 1 0.000170298 -0.000135396 0.000108670 19 1 -0.000120804 -0.000008561 -0.000213060 ------------------------------------------------------------------- Cartesian Forces: Max 0.005957624 RMS 0.001709028 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 = 0.000004370 at pt 68 Maximum DWI gradient std dev = 0.039973216 at pt 20 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 = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 0.53117 # 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 2.558858 -1.157864 -0.211185 2 6 0 1.466762 -1.389047 0.564300 3 6 0 0.533252 -0.324336 0.890013 4 6 0 0.801652 0.994839 0.365573 5 6 0 1.970089 1.182248 -0.474747 6 6 0 2.820106 0.156317 -0.743704 7 1 0 3.260512 -1.956236 -0.454007 8 1 0 1.255303 -2.381373 0.960790 9 1 0 2.145084 2.180135 -0.877242 10 1 0 3.703117 0.293165 -1.363776 11 8 0 -1.678687 1.161040 -0.406013 12 16 0 -2.011584 -0.269474 -0.250003 13 8 0 -1.770512 -1.366892 -1.136167 14 6 0 -0.141036 2.004249 0.509250 15 1 0 -0.078685 2.921103 -0.066804 16 1 0 -0.830717 2.056986 1.347160 17 6 0 -0.671940 -0.610707 1.526156 18 1 0 -1.193088 0.132399 2.120020 19 1 0 -0.887967 -1.619059 1.858564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359226 0.000000 3 C 2.451629 1.452976 0.000000 4 C 2.838054 2.482897 1.444749 0.000000 5 C 2.427393 2.818601 2.489350 1.451380 0.000000 6 C 1.441839 2.435276 2.851273 2.451075 1.359191 7 H 1.090265 2.139203 3.450715 3.927664 3.393479 8 H 2.137699 1.089325 2.181230 3.458162 3.907822 9 H 3.428860 3.908609 3.463173 2.180441 1.090140 10 H 2.177907 3.398323 3.938136 3.449854 2.141081 11 O 4.834466 4.163929 2.962888 2.602893 3.649486 12 S 4.656145 3.743718 2.789057 3.145111 4.244023 13 O 4.432012 3.656777 3.240317 3.801187 4.574679 14 C 4.219883 3.755330 2.453967 1.388601 2.469977 15 H 4.859573 4.622131 3.438436 2.161582 2.717998 16 H 4.924725 4.215024 2.782102 2.180894 3.453843 17 C 3.708879 2.470835 1.392542 2.469049 3.768105 18 H 4.601782 3.436549 2.168358 2.793005 4.223824 19 H 4.046871 2.696808 2.152734 3.451999 4.632510 6 7 8 9 10 6 C 0.000000 7 H 2.177329 0.000000 8 H 3.434208 2.490634 0.000000 9 H 2.137598 4.304982 4.997742 0.000000 10 H 1.087624 2.466451 4.306804 2.494963 0.000000 11 O 4.621974 5.840839 4.798452 3.985202 5.534830 12 S 4.875477 5.539114 4.074149 4.865378 5.849348 13 O 4.852625 5.111152 3.818633 5.289644 5.724353 14 C 3.708518 5.308845 4.624643 2.679485 4.605817 15 H 4.062662 5.923563 5.563427 2.480119 4.784373 16 H 4.616575 6.007354 4.919328 3.717327 5.569192 17 C 4.234970 4.603875 2.677528 4.636889 5.320697 18 H 4.930235 5.551807 3.695603 4.931551 6.011282 19 H 4.865549 4.761466 2.445553 5.578343 5.926056 11 12 13 14 15 11 O 0.000000 12 S 1.477001 0.000000 13 O 2.632868 1.430988 0.000000 14 C 1.978150 3.040597 4.089887 0.000000 15 H 2.402684 3.734895 4.732094 1.084596 0.000000 16 H 2.143685 3.059052 4.332789 1.086524 1.819765 17 C 2.808185 2.250739 2.977690 2.855512 3.919586 18 H 2.770334 2.539380 3.630984 2.684253 3.714965 19 H 3.671852 2.744076 3.132234 3.937882 4.997504 16 17 18 19 16 H 0.000000 17 C 2.678402 0.000000 18 H 2.105388 1.084656 0.000000 19 H 3.711889 1.083484 1.796959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823269 0.8201580 0.6945673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0679354201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= -0.000158 -0.000095 -0.000061 Rot= 1.000000 0.000016 -0.000008 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.745508862389E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-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=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.41D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.55D-09 Max=7.81D-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 0.000528088 0.000839432 -0.000223254 2 6 -0.000572458 0.000757682 0.000706913 3 6 0.001077999 0.000369404 -0.002065419 4 6 0.000246371 -0.002672545 -0.001192360 5 6 -0.001367914 0.000057380 0.000912538 6 6 0.000094229 -0.000662425 0.000507758 7 1 -0.000019228 0.000008062 0.000017482 8 1 -0.000013454 0.000045035 0.000019898 9 1 -0.000087090 -0.000015586 0.000053154 10 1 -0.000014228 0.000062065 0.000039919 11 8 0.010759366 0.005787968 0.005420489 12 16 0.004934468 -0.000769591 0.008322877 13 8 0.001151619 0.000963472 0.000417551 14 6 -0.010189500 -0.004560946 -0.005950717 15 1 -0.000757947 -0.000467444 -0.000660300 16 1 0.000486251 0.000188758 0.000277743 17 6 -0.006352280 0.000260728 -0.006483136 18 1 0.000291806 -0.000189311 0.000241942 19 1 -0.000196099 -0.000002140 -0.000363078 ------------------------------------------------------------------- Cartesian Forces: Max 0.010759366 RMS 0.003077254 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 = 0.000004733 at pt 68 Maximum DWI gradient std dev = 0.017470648 at pt 11 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 0.79677 # 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 2.559803 -1.156321 -0.211580 2 6 0 1.465833 -1.387615 0.565581 3 6 0 0.535188 -0.323634 0.886197 4 6 0 0.801947 0.989942 0.363378 5 6 0 1.967694 1.182282 -0.472997 6 6 0 2.820266 0.155117 -0.742748 7 1 0 3.260038 -1.956202 -0.453702 8 1 0 1.254964 -2.380313 0.961163 9 1 0 2.143194 2.179758 -0.876019 10 1 0 3.702708 0.294553 -1.362983 11 8 0 -1.663323 1.169568 -0.398210 12 16 0 -2.008173 -0.270059 -0.244113 13 8 0 -1.768861 -1.365722 -1.135662 14 6 0 -0.160174 1.995294 0.497616 15 1 0 -0.095604 2.910583 -0.081813 16 1 0 -0.822570 2.061460 1.357196 17 6 0 -0.683728 -0.610179 1.513710 18 1 0 -1.187256 0.129671 2.127028 19 1 0 -0.892102 -1.618995 1.850660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361706 0.000000 3 C 2.448989 1.449465 0.000000 4 C 2.833210 2.476773 1.438743 0.000000 5 C 2.426520 2.816891 2.483398 1.447579 0.000000 6 C 1.438698 2.434385 2.846795 2.448277 1.361878 7 H 1.090303 2.140420 3.447522 3.922957 3.394202 8 H 2.139179 1.089221 2.180281 3.452708 3.906006 9 H 3.427020 3.906811 3.458043 2.179613 1.090039 10 H 2.176465 3.398919 3.933719 3.446492 2.142524 11 O 4.824871 4.154479 2.951747 2.586472 3.631810 12 S 4.653270 3.738082 2.783732 3.139016 4.239010 13 O 4.431152 3.654853 3.237670 3.795435 4.570919 14 C 4.223021 3.754009 2.451928 1.398009 2.476065 15 H 4.858779 4.618626 3.434400 2.166254 2.719789 16 H 4.924999 4.214209 2.784604 2.185150 3.450817 17 C 3.714214 2.474665 1.400584 2.467970 3.766956 18 H 4.600360 3.432077 2.170705 2.794182 4.221591 19 H 4.047536 2.695334 2.155297 3.447950 4.628712 6 7 8 9 10 6 C 0.000000 7 H 2.175917 0.000000 8 H 3.432476 2.490388 0.000000 9 H 2.139009 4.304864 4.995842 0.000000 10 H 1.087583 2.467519 4.306741 2.494637 0.000000 11 O 4.609814 5.832066 4.792281 3.967159 5.521841 12 S 4.872703 5.535436 4.068652 4.861559 5.846779 13 O 4.850507 5.109164 3.817013 5.286021 5.722435 14 C 3.715881 5.311984 4.622059 2.688197 4.612614 15 H 4.065923 5.923194 5.559264 2.485374 4.786667 16 H 4.616726 6.007383 4.919587 3.714431 5.567717 17 C 4.237364 4.608229 2.682761 4.635303 5.323037 18 H 4.929147 5.548824 3.691029 4.930825 6.009917 19 H 4.863632 4.760678 2.445547 5.574793 5.924647 11 12 13 14 15 11 O 0.000000 12 S 1.488353 0.000000 13 O 2.642474 1.432692 0.000000 14 C 1.934887 3.016138 4.068403 0.000000 15 H 2.364103 3.714936 4.711388 1.085202 0.000000 16 H 2.140979 3.066893 4.342279 1.087210 1.822152 17 C 2.789721 2.227056 2.961002 2.845179 3.909904 18 H 2.772157 2.540866 3.635878 2.681497 3.715394 19 H 3.664462 2.730077 3.122655 3.928044 4.988581 16 17 18 19 16 H 0.000000 17 C 2.679819 0.000000 18 H 2.111266 1.084932 0.000000 19 H 3.714040 1.083820 1.794806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895254 0.8229173 0.6961429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3526491113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= -0.000107 -0.000074 -0.000029 Rot= 1.000000 0.000013 -0.000016 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.953524545645E-02 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.28D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.70D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.26D-08 Max=5.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.68D-09 Max=9.91D-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 0.000876911 0.001310486 -0.000408437 2 6 -0.000861564 0.001198887 0.001130435 3 6 0.001797562 0.000459933 -0.003159186 4 6 0.000518305 -0.004024838 -0.001884063 5 6 -0.002006221 0.000125720 0.001540616 6 6 0.000186822 -0.001133114 0.000782404 7 1 -0.000039013 0.000003056 0.000014883 8 1 -0.000023806 0.000068220 0.000021212 9 1 -0.000126929 -0.000026898 0.000080734 10 1 -0.000029238 0.000090915 0.000043259 11 8 0.016666862 0.009793067 0.008445982 12 16 0.007080582 -0.001724159 0.012570777 13 8 0.001780881 0.001164953 0.000537276 14 6 -0.016012479 -0.007217074 -0.009318843 15 1 -0.001089885 -0.000676096 -0.000948895 16 1 0.000748461 0.000339063 0.000496162 17 6 -0.009668327 0.000502286 -0.009859958 18 1 0.000463577 -0.000261782 0.000428233 19 1 -0.000262501 0.000007376 -0.000512592 ------------------------------------------------------------------- Cartesian Forces: Max 0.016666862 RMS 0.004774659 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 = 0.000003867 at pt 69 Maximum DWI gradient std dev = 0.009349395 at pt 15 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 1.06239 # 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 2.560878 -1.154719 -0.212088 2 6 0 1.464836 -1.386158 0.566958 3 6 0 0.537444 -0.323077 0.882345 4 6 0 0.802601 0.985042 0.361078 5 6 0 1.965338 1.182437 -0.471070 6 6 0 2.820501 0.153706 -0.741790 7 1 0 3.259452 -1.956271 -0.453561 8 1 0 1.254627 -2.379341 0.961402 9 1 0 2.141435 2.179368 -0.874883 10 1 0 3.702200 0.295850 -1.362441 11 8 0 -1.648052 1.178866 -0.390457 12 16 0 -2.005041 -0.270940 -0.238409 13 8 0 -1.767224 -1.364794 -1.135224 14 6 0 -0.179710 1.986388 0.486023 15 1 0 -0.110947 2.901018 -0.095299 16 1 0 -0.813268 2.066811 1.366872 17 6 0 -0.695400 -0.609580 1.501722 18 1 0 -1.180888 0.126719 2.134229 19 1 0 -0.895658 -1.618846 1.843554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364472 0.000000 3 C 2.446160 1.445568 0.000000 4 C 2.828186 2.470533 1.432900 0.000000 5 C 2.425704 2.815259 2.477335 1.443397 0.000000 6 C 1.435258 2.433481 2.842092 2.445273 1.364874 7 H 1.090322 2.141760 3.444024 3.918046 3.395074 8 H 2.140810 1.089122 2.179179 3.447287 3.904273 9 H 3.425108 3.905082 3.452951 2.178645 1.089929 10 H 2.174875 3.399637 3.929099 3.442845 2.144125 11 O 4.815861 4.145608 2.941470 2.570617 3.614291 12 S 4.650739 3.732610 2.779035 3.133644 4.234424 13 O 4.430437 3.652957 3.235313 3.790073 4.567440 14 C 4.226669 3.753019 2.450512 1.408275 2.482659 15 H 4.858116 4.615361 3.430887 2.171132 2.721339 16 H 4.925062 4.213386 2.787608 2.189264 3.446854 17 C 3.719901 2.478604 1.409118 2.467365 3.766000 18 H 4.598706 3.427097 2.173061 2.795534 4.219107 19 H 4.048298 2.693655 2.157944 3.444133 4.624929 6 7 8 9 10 6 C 0.000000 7 H 2.174340 0.000000 8 H 3.430620 2.490067 0.000000 9 H 2.140596 4.304763 4.994016 0.000000 10 H 1.087569 2.468631 4.306682 2.494262 0.000000 11 O 4.598081 5.823802 4.786847 3.949163 5.509054 12 S 4.870275 5.531865 4.063292 4.858227 5.844425 13 O 4.848490 5.107053 3.815328 5.282658 5.720487 14 C 3.723911 5.315564 4.619838 2.697595 4.619953 15 H 4.069283 5.922939 5.555502 2.490333 4.788804 16 H 4.616352 6.007181 4.920251 3.710581 5.565511 17 C 4.239989 4.612761 2.688234 4.634017 5.325610 18 H 4.927812 5.545460 3.686135 4.930107 6.008316 19 H 4.861665 4.759783 2.445459 5.571379 5.923240 11 12 13 14 15 11 O 0.000000 12 S 1.500832 0.000000 13 O 2.653128 1.434348 0.000000 14 C 1.891120 2.992016 4.047106 0.000000 15 H 2.327148 3.697213 4.692744 1.085915 0.000000 16 H 2.138578 3.076090 4.352751 1.088007 1.824034 17 C 2.772441 2.204063 2.944935 2.834895 3.900815 18 H 2.774760 2.542984 3.641116 2.679050 3.716490 19 H 3.658428 2.717012 3.114047 3.918314 4.980371 16 17 18 19 16 H 0.000000 17 C 2.682377 0.000000 18 H 2.118475 1.085311 0.000000 19 H 3.717269 1.084237 1.792442 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962563 0.8255363 0.6975819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6196097376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= -0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 -0.000020 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125790537400E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.65D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.93D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.97D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=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 0.001315982 0.001843403 -0.000634385 2 6 -0.001191951 0.001665587 0.001634842 3 6 0.002619077 0.000381847 -0.004340776 4 6 0.000876495 -0.005390438 -0.002753482 5 6 -0.002681285 0.000263945 0.002286607 6 6 0.000312221 -0.001712301 0.001098239 7 1 -0.000063580 -0.000005986 0.000007944 8 1 -0.000031796 0.000088262 0.000018625 9 1 -0.000166994 -0.000038787 0.000106147 10 1 -0.000050025 0.000121162 0.000039315 11 8 0.023168829 0.014669000 0.011744345 12 16 0.009165033 -0.003100566 0.017132539 13 8 0.002488650 0.001309149 0.000652825 14 6 -0.022560249 -0.010176375 -0.013056178 15 1 -0.001397018 -0.000872012 -0.001208456 16 1 0.001066801 0.000533815 0.000704137 17 6 -0.013197185 0.000755128 -0.013388506 18 1 0.000654861 -0.000349600 0.000619841 19 1 -0.000327866 0.000014767 -0.000663624 ------------------------------------------------------------------- Cartesian Forces: Max 0.023168829 RMS 0.006652229 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 = 0.000001587 at pt 71 Maximum DWI gradient std dev = 0.005957092 at pt 12 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 1.32803 # 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 2.562056 -1.153092 -0.212656 2 6 0 1.463808 -1.384715 0.568408 3 6 0 0.539799 -0.322792 0.878529 4 6 0 0.803413 0.980327 0.358618 5 6 0 1.963034 1.182701 -0.469022 6 6 0 2.820789 0.152166 -0.740817 7 1 0 3.258788 -1.956417 -0.453534 8 1 0 1.254336 -2.378473 0.961548 9 1 0 2.139775 2.178987 -0.873828 10 1 0 3.701612 0.297095 -1.362094 11 8 0 -1.632821 1.188792 -0.382740 12 16 0 -2.002118 -0.272044 -0.232814 13 8 0 -1.765578 -1.364013 -1.134822 14 6 0 -0.199513 1.977429 0.474423 15 1 0 -0.125019 2.892213 -0.107526 16 1 0 -0.803123 2.072769 1.375755 17 6 0 -0.706857 -0.608957 1.490095 18 1 0 -1.174338 0.123572 2.141182 19 1 0 -0.898950 -1.618698 1.836839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367427 0.000000 3 C 2.443277 1.441404 0.000000 4 C 2.823235 2.464458 1.427557 0.000000 5 C 2.424970 2.813735 2.471436 1.438980 0.000000 6 C 1.431641 2.432585 2.837390 2.442215 1.368071 7 H 1.090315 2.143166 3.440351 3.913172 3.396068 8 H 2.142532 1.089034 2.177907 3.442150 3.902658 9 H 3.423189 3.903453 3.448127 2.177516 1.089813 10 H 2.173210 3.400454 3.924502 3.439072 2.145817 11 O 4.807322 4.137238 2.931888 2.555055 3.596895 12 S 4.648477 3.727283 2.774707 3.128774 4.230190 13 O 4.429818 3.651076 3.233030 3.784971 4.564163 14 C 4.230662 3.752263 2.449674 1.418973 2.489636 15 H 4.857562 4.612306 3.427907 2.175910 2.722696 16 H 4.924800 4.212479 2.790948 2.192933 3.441954 17 C 3.725753 2.482558 1.417765 2.467181 3.765169 18 H 4.596853 3.421748 2.175270 2.796973 4.216398 19 H 4.049170 2.691894 2.160493 3.440655 4.621231 6 7 8 9 10 6 C 0.000000 7 H 2.172670 0.000000 8 H 3.428696 2.489661 0.000000 9 H 2.142306 4.304695 4.992299 0.000000 10 H 1.087584 2.469796 4.306639 2.493843 0.000000 11 O 4.586661 5.815943 4.782068 3.931175 5.496402 12 S 4.868106 5.528378 4.058083 4.855279 5.842237 13 O 4.846524 5.104835 3.813630 5.279464 5.718487 14 C 3.732374 5.319407 4.617884 2.707522 4.627645 15 H 4.072677 5.922759 5.552087 2.495035 4.790791 16 H 4.615337 6.006642 4.921205 3.705747 5.562506 17 C 4.242707 4.617324 2.693850 4.632935 5.328275 18 H 4.926233 5.541796 3.681062 4.929337 6.006491 19 H 4.859704 4.758849 2.445411 5.568122 5.921875 11 12 13 14 15 11 O 0.000000 12 S 1.514233 0.000000 13 O 2.664595 1.435955 0.000000 14 C 1.846902 2.968113 4.025849 0.000000 15 H 2.291474 3.681266 4.675706 1.086758 0.000000 16 H 2.135912 3.085973 4.363574 1.088960 1.825222 17 C 2.756234 2.181657 2.929366 2.824603 3.892187 18 H 2.777604 2.545110 3.646186 2.676780 3.717947 19 H 3.653368 2.704426 3.105910 3.908646 4.972709 16 17 18 19 16 H 0.000000 17 C 2.685888 0.000000 18 H 2.126746 1.085841 0.000000 19 H 3.721385 1.084761 1.789963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026172 0.8280548 0.6989120 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8755024967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= -0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 -0.000023 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166189302814E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.23D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.04D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=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 0.001780092 0.002340469 -0.000836431 2 6 -0.001491648 0.002066407 0.002144940 3 6 0.003276878 0.000037098 -0.005415737 4 6 0.001124566 -0.006451555 -0.003751193 5 6 -0.003284563 0.000458301 0.003033420 6 6 0.000446272 -0.002271568 0.001426064 7 1 -0.000088176 -0.000017525 -0.000000788 8 1 -0.000032385 0.000100488 0.000014591 9 1 -0.000202112 -0.000047539 0.000126984 10 1 -0.000073770 0.000151023 0.000030856 11 8 0.029479311 0.019733698 0.014910225 12 16 0.011025673 -0.004629906 0.021578569 13 8 0.003215243 0.001462443 0.000781769 14 6 -0.028929434 -0.013164592 -0.016726320 15 1 -0.001647510 -0.001034209 -0.001413210 16 1 0.001387624 0.000732962 0.000834930 17 6 -0.016404191 0.000961514 -0.016675180 18 1 0.000820935 -0.000442993 0.000757483 19 1 -0.000402805 0.000015486 -0.000820972 ------------------------------------------------------------------- Cartesian Forces: Max 0.029479311 RMS 0.008477992 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 = 0.000003279 at pt 27 Maximum DWI gradient std dev = 0.004629062 at pt 12 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 1.59368 # 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 2.563309 -1.151477 -0.213231 2 6 0 1.462792 -1.383319 0.569903 3 6 0 0.542051 -0.322862 0.874795 4 6 0 0.804180 0.975938 0.355955 5 6 0 1.960803 1.183057 -0.466899 6 6 0 2.821108 0.150581 -0.739819 7 1 0 3.258075 -1.956619 -0.453576 8 1 0 1.254134 -2.377719 0.961642 9 1 0 2.138190 2.178636 -0.872834 10 1 0 3.700959 0.298327 -1.361882 11 8 0 -1.617588 1.199206 -0.375048 12 16 0 -1.999328 -0.273302 -0.227244 13 8 0 -1.763897 -1.363284 -1.134423 14 6 0 -0.219451 1.968307 0.462769 15 1 0 -0.138092 2.883973 -0.118759 16 1 0 -0.792455 2.079061 1.383493 17 6 0 -0.718037 -0.608347 1.478699 18 1 0 -1.167909 0.120257 2.147521 19 1 0 -0.902257 -1.618613 1.830152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370469 0.000000 3 C 2.440468 1.437113 0.000000 4 C 2.818581 2.458788 1.422951 0.000000 5 C 2.424337 2.812341 2.465926 1.434491 0.000000 6 C 1.427975 2.431717 2.832884 2.439248 1.371355 7 H 1.090284 2.144580 3.436643 3.908559 3.397154 8 H 2.144279 1.088957 2.176474 3.437488 3.901183 9 H 3.421324 3.901946 3.443743 2.176233 1.089692 10 H 2.171539 3.401341 3.920115 3.435324 2.147530 11 O 4.799146 4.129300 2.922814 2.539523 3.579606 12 S 4.646401 3.722078 2.770479 3.124161 4.226234 13 O 4.429240 3.649199 3.230609 3.779975 4.561012 14 C 4.234830 3.751642 2.449308 1.429695 2.496879 15 H 4.857093 4.609433 3.425425 2.180328 2.723908 16 H 4.924130 4.211430 2.794443 2.195896 3.436161 17 C 3.731601 2.486465 1.426192 2.467318 3.764394 18 H 4.594827 3.416168 2.177188 2.798398 4.213499 19 H 4.050157 2.690177 2.162800 3.437569 4.617673 6 7 8 9 10 6 C 0.000000 7 H 2.170984 0.000000 8 H 3.426759 2.489166 0.000000 9 H 2.144079 4.304678 4.990714 0.000000 10 H 1.087625 2.471022 4.306616 2.493387 0.000000 11 O 4.575445 5.808399 4.777857 3.913176 5.483829 12 S 4.866109 5.524950 4.053028 4.852612 5.840157 13 O 4.844561 5.102529 3.811965 5.276354 5.716410 14 C 3.741035 5.323338 4.616088 2.717820 4.635494 15 H 4.076029 5.922617 5.548960 2.499518 4.792623 16 H 4.613602 6.005692 4.922333 3.699947 5.558675 17 C 4.245391 4.621796 2.699534 4.631956 5.330900 18 H 4.924420 5.537910 3.675932 4.928464 6.004456 19 H 4.857803 4.757944 2.445521 5.565029 5.920586 11 12 13 14 15 11 O 0.000000 12 S 1.528349 0.000000 13 O 2.676642 1.437519 0.000000 14 C 1.802289 2.944299 4.004477 0.000000 15 H 2.256775 3.666654 4.659829 1.087767 0.000000 16 H 2.132476 3.095905 4.374167 1.090107 1.825606 17 C 2.740952 2.159677 2.914132 2.814223 3.883878 18 H 2.780233 2.546695 3.650651 2.674557 3.719499 19 H 3.648933 2.691896 3.097793 3.898969 4.965429 16 17 18 19 16 H 0.000000 17 C 2.690123 0.000000 18 H 2.135794 1.086540 0.000000 19 H 3.726171 1.085400 1.787445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087255 0.8305143 0.7001628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1272177809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= -0.000026 -0.000042 -0.000022 Rot= 1.000000 0.000007 -0.000023 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215576687335E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-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=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.54D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=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 0.002193381 0.002709784 -0.000950184 2 6 -0.001686619 0.002322263 0.002580178 3 6 0.003543210 -0.000569403 -0.006236560 4 6 0.001074257 -0.006998675 -0.004785497 5 6 -0.003719464 0.000674510 0.003661813 6 6 0.000561724 -0.002677202 0.001735671 7 1 -0.000107661 -0.000029202 -0.000008150 8 1 -0.000022320 0.000102508 0.000012460 9 1 -0.000228024 -0.000050174 0.000143054 10 1 -0.000096773 0.000178854 0.000022225 11 8 0.034797598 0.024231834 0.017536565 12 16 0.012571190 -0.006006246 0.025536893 13 8 0.003902324 0.001693531 0.000939265 14 6 -0.034200904 -0.015880728 -0.019889603 15 1 -0.001816634 -0.001149305 -0.001547951 16 1 0.001652662 0.000894174 0.000845490 17 6 -0.018848811 0.001076489 -0.019412332 18 1 0.000924098 -0.000529984 0.000801240 19 1 -0.000493234 0.000006972 -0.000984577 ------------------------------------------------------------------- Cartesian Forces: Max 0.034797598 RMS 0.010023591 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 = 0.000005425 at pt 28 Maximum DWI gradient std dev = 0.003867427 at pt 25 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 1.85933 # 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 2.564612 -1.149904 -0.213767 2 6 0 1.461827 -1.382003 0.571423 3 6 0 0.544043 -0.323319 0.871155 4 6 0 0.804731 0.971945 0.353058 5 6 0 1.958659 1.183490 -0.464740 6 6 0 2.821443 0.149026 -0.738783 7 1 0 3.257347 -1.956861 -0.453649 8 1 0 1.254058 -2.377081 0.961726 9 1 0 2.136666 2.178335 -0.871870 10 1 0 3.700255 0.299579 -1.361747 11 8 0 -1.602343 1.209981 -0.367383 12 16 0 -1.996599 -0.274656 -0.221616 13 8 0 -1.762156 -1.362524 -1.134000 14 6 0 -0.239395 1.958953 0.451028 15 1 0 -0.150348 2.876157 -0.129219 16 1 0 -0.781555 2.085452 1.389841 17 6 0 -0.728922 -0.607777 1.467400 18 1 0 -1.161833 0.116790 2.152988 19 1 0 -0.905801 -1.618634 1.823208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373509 0.000000 3 C 2.437826 1.432821 0.000000 4 C 2.814377 2.453677 1.419187 0.000000 5 C 2.423817 2.811090 2.460941 1.430069 0.000000 6 C 1.424368 2.430895 2.828704 2.436482 1.374631 7 H 1.090232 2.145957 3.433014 3.904358 3.398310 8 H 2.145996 1.088892 2.174916 3.433416 3.899863 9 H 3.419563 3.900578 3.439892 2.174828 1.089568 10 H 2.169918 3.402268 3.916061 3.431719 2.149203 11 O 4.791259 4.121756 2.914096 2.523826 3.562431 12 S 4.644434 3.716966 2.766112 3.119569 4.222483 13 O 4.428651 3.647316 3.227870 3.774916 4.557912 14 C 4.239032 3.751084 2.449295 1.440132 2.504280 15 H 4.856678 4.606726 3.423386 2.184213 2.724997 16 H 4.922998 4.210203 2.797932 2.197980 3.429545 17 C 3.737323 2.490297 1.434177 2.467665 3.763628 18 H 4.592650 3.410471 2.178716 2.799716 4.210442 19 H 4.051263 2.688609 2.164784 3.434874 4.614296 6 7 8 9 10 6 C 0.000000 7 H 2.169349 0.000000 8 H 3.424857 2.488582 0.000000 9 H 2.145863 4.304728 4.989277 0.000000 10 H 1.087686 2.472312 4.306613 2.492893 0.000000 11 O 4.564367 5.801113 4.774157 3.895177 5.471301 12 S 4.864206 5.521558 4.048118 4.850141 5.838133 13 O 4.842557 5.100150 3.810373 5.273253 5.714227 14 C 3.749695 5.327217 4.614369 2.728342 4.643330 15 H 4.079259 5.922474 5.546082 2.503781 4.794270 16 H 4.611115 6.004288 4.923535 3.693233 5.554025 17 C 4.247951 4.626100 2.705245 4.631004 5.333383 18 H 4.922385 5.533872 3.670835 4.927456 6.002222 19 H 4.856003 4.757129 2.445891 5.562105 5.919394 11 12 13 14 15 11 O 0.000000 12 S 1.542995 0.000000 13 O 2.689056 1.439050 0.000000 14 C 1.757380 2.920484 3.982879 0.000000 15 H 2.222870 3.653053 4.644773 1.088981 0.000000 16 H 2.127905 3.105356 4.384049 1.091471 1.825151 17 C 2.726451 2.137931 2.899051 2.803703 3.875788 18 H 2.782335 2.547314 3.654182 2.672288 3.720977 19 H 3.644849 2.679071 3.089339 3.889228 4.958409 16 17 18 19 16 H 0.000000 17 C 2.694859 0.000000 18 H 2.145375 1.087401 0.000000 19 H 3.731420 1.086148 1.784938 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146955 0.8329513 0.7013598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3806875658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= -0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 -0.000021 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.271919178139E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=9.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-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 0.002502804 0.002904288 -0.000939482 2 6 -0.001737596 0.002394847 0.002888227 3 6 0.003337329 -0.001335427 -0.006762764 4 6 0.000649091 -0.007022386 -0.005759479 5 6 -0.003942865 0.000877200 0.004096016 6 6 0.000640545 -0.002849991 0.002007434 7 1 -0.000118231 -0.000038485 -0.000011528 8 1 -0.000001057 0.000094610 0.000015101 9 1 -0.000242567 -0.000045627 0.000155886 10 1 -0.000115632 0.000203489 0.000017530 11 8 0.038514816 0.027582028 0.019310949 12 16 0.013771935 -0.007019359 0.028782724 13 8 0.004510771 0.002045186 0.001132568 14 6 -0.037717020 -0.018031772 -0.022211908 15 1 -0.001889142 -0.001209664 -0.001609573 16 1 0.001821161 0.000989992 0.000733241 17 6 -0.020335500 0.001073982 -0.021442186 18 1 0.000947932 -0.000601315 0.000744506 19 1 -0.000596774 -0.000011595 -0.001147261 ------------------------------------------------------------------- Cartesian Forces: Max 0.038514816 RMS 0.011130654 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 = 0.000006588 at pt 28 Maximum DWI gradient std dev = 0.003248187 at pt 24 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 2.12499 # 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 2.565950 -1.148389 -0.214226 2 6 0 1.460940 -1.380788 0.572957 3 6 0 0.545667 -0.324162 0.867576 4 6 0 0.804933 0.968347 0.349895 5 6 0 1.956607 1.183987 -0.462568 6 6 0 2.821784 0.147557 -0.737693 7 1 0 3.256636 -1.957124 -0.453721 8 1 0 1.254147 -2.376562 0.961841 9 1 0 2.135193 2.178102 -0.870898 10 1 0 3.699510 0.300880 -1.361635 11 8 0 -1.587111 1.221008 -0.359773 12 16 0 -1.993866 -0.276067 -0.215839 13 8 0 -1.760322 -1.361656 -1.133526 14 6 0 -0.259211 1.949348 0.439190 15 1 0 -0.161868 2.868683 -0.139077 16 1 0 -0.770654 2.091760 1.394658 17 6 0 -0.739546 -0.607278 1.456052 18 1 0 -1.156268 0.113168 2.157423 19 1 0 -0.909748 -1.618800 1.815784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376486 0.000000 3 C 2.435404 1.428630 0.000000 4 C 2.810692 2.449191 1.416260 0.000000 5 C 2.423417 2.809994 2.456531 1.425815 0.000000 6 C 1.420896 2.430132 2.824910 2.433975 1.377829 7 H 1.090164 2.147267 3.429540 3.900645 3.399520 8 H 2.147644 1.088835 2.173287 3.429970 3.898705 9 H 3.417940 3.899364 3.436599 2.173346 1.089446 10 H 2.168384 3.403212 3.912389 3.428327 2.150793 11 O 4.783633 4.114601 2.905629 2.507855 3.545402 12 S 4.642507 3.711912 2.761400 3.114786 4.218870 13 O 4.428005 3.645405 3.224654 3.769613 4.554782 14 C 4.243167 3.750550 2.449529 1.450082 2.511731 15 H 4.856285 4.604183 3.421727 2.187481 2.725946 16 H 4.921382 4.208776 2.801285 2.199105 3.422176 17 C 3.742851 2.494056 1.441608 2.468115 3.762841 18 H 4.590333 3.404734 2.179804 2.800856 4.207254 19 H 4.052494 2.687272 2.166430 3.432534 4.611127 6 7 8 9 10 6 C 0.000000 7 H 2.167814 0.000000 8 H 3.423023 2.487913 0.000000 9 H 2.147619 4.304854 4.988000 0.000000 10 H 1.087757 2.473667 4.306628 2.492363 0.000000 11 O 4.553403 5.794069 4.770945 3.877219 5.458821 12 S 4.862332 5.518180 4.043340 4.847801 5.836116 13 O 4.840465 5.097704 3.808887 5.270094 5.711902 14 C 3.758196 5.330947 4.612691 2.738946 4.651010 15 H 4.082284 5.922295 5.543439 2.507778 4.795675 16 H 4.607869 6.002419 4.924739 3.685668 5.548583 17 C 4.250337 4.630204 2.710982 4.630028 5.335666 18 H 4.920140 5.529729 3.665825 4.926296 5.999799 19 H 4.854338 4.756456 2.446602 5.559352 5.918313 11 12 13 14 15 11 O 0.000000 12 S 1.558011 0.000000 13 O 2.701637 1.440554 0.000000 14 C 1.712349 2.896647 3.960999 0.000000 15 H 2.189717 3.640270 4.630308 1.090433 0.000000 16 H 2.121989 3.113928 4.392862 1.093057 1.823890 17 C 2.712603 2.116184 2.883917 2.793040 3.867875 18 H 2.783740 2.546653 3.656546 2.669943 3.722312 19 H 3.640930 2.665658 3.080264 3.879419 4.951596 16 17 18 19 16 H 0.000000 17 C 2.699916 0.000000 18 H 2.155304 1.088403 0.000000 19 H 3.736970 1.086992 1.782470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206308 0.8353967 0.7025227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6405891556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= -0.000019 -0.000040 -0.000068 Rot= 1.000000 0.000007 -0.000017 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332553301857E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-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=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.05D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.60D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.65D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.51D-09 Max=6.45D-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 0.002687361 0.002924277 -0.000799598 2 6 -0.001646025 0.002287001 0.003051826 3 6 0.002713054 -0.002126458 -0.007039253 4 6 -0.000104026 -0.006657891 -0.006599013 5 6 -0.003964405 0.001040827 0.004311680 6 6 0.000677269 -0.002775873 0.002234257 7 1 -0.000117820 -0.000043235 -0.000009269 8 1 0.000029715 0.000079014 0.000024245 9 1 -0.000245495 -0.000034507 0.000167674 10 1 -0.000128007 0.000224106 0.000019756 11 8 0.040248404 0.029442040 0.020028429 12 16 0.014619182 -0.007590108 0.031224875 13 8 0.005024266 0.002526950 0.001359475 14 6 -0.039121434 -0.019349330 -0.023479549 15 1 -0.001858426 -0.001211064 -0.001603057 16 1 0.001877540 0.001012499 0.000528212 17 6 -0.020882693 0.000944018 -0.022729060 18 1 0.000896022 -0.000652748 0.000606197 19 1 -0.000704482 -0.000039521 -0.001297827 ------------------------------------------------------------------- Cartesian Forces: Max 0.040248404 RMS 0.011716891 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 = 0.000007090 at pt 19 Maximum DWI gradient std dev = 0.002860581 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 2.39065 # 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 2.567320 -1.146938 -0.214575 2 6 0 1.460150 -1.379694 0.574503 3 6 0 0.546853 -0.325376 0.863992 4 6 0 0.804688 0.965088 0.346421 5 6 0 1.954634 1.184542 -0.460389 6 6 0 2.822125 0.146216 -0.736524 7 1 0 3.255976 -1.957389 -0.453757 8 1 0 1.254436 -2.376164 0.962032 9 1 0 2.133764 2.177955 -0.869873 10 1 0 3.698736 0.302264 -1.361490 11 8 0 -1.571962 1.232190 -0.352274 12 16 0 -1.991067 -0.277514 -0.209805 13 8 0 -1.758353 -1.360602 -1.132971 14 6 0 -0.278745 1.939538 0.427264 15 1 0 -0.172645 2.861525 -0.148477 16 1 0 -0.759918 2.097863 1.397893 17 6 0 -0.749994 -0.606884 1.444488 18 1 0 -1.151317 0.109359 2.160735 19 1 0 -0.914240 -1.619156 1.807681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379364 0.000000 3 C 2.433220 1.424606 0.000000 4 C 2.807533 2.445333 1.414091 0.000000 5 C 2.423140 2.809061 2.452689 1.421787 0.000000 6 C 1.417605 2.429438 2.821509 2.431743 1.380910 7 H 1.090085 2.148497 3.426262 3.897430 3.400773 8 H 2.149201 1.088783 2.171640 3.427129 3.897716 9 H 3.416475 3.898313 3.433837 2.171834 1.089327 10 H 2.166957 3.404162 3.909100 3.425172 2.152275 11 O 4.776282 4.107865 2.897359 2.491582 3.528574 12 S 4.640563 3.706864 2.756151 3.109613 4.215324 13 O 4.427251 3.643432 3.220796 3.763856 4.551527 14 C 4.247162 3.750032 2.449934 1.459423 2.519113 15 H 4.855878 4.601810 3.420395 2.190109 2.726697 16 H 4.919279 4.207146 2.804423 2.199265 3.414112 17 C 3.748163 2.497769 1.448460 2.468579 3.762018 18 H 4.587880 3.398996 2.180440 2.801779 4.203956 19 H 4.053858 2.686223 2.167766 3.430496 4.608177 6 7 8 9 10 6 C 0.000000 7 H 2.166410 0.000000 8 H 3.421278 2.487166 0.000000 9 H 2.149323 4.305064 4.986892 0.000000 10 H 1.087832 2.475085 4.306661 2.491795 0.000000 11 O 4.542575 5.787287 4.768243 3.859376 5.446423 12 S 4.860432 5.514794 4.038667 4.845539 5.834071 13 O 4.838228 5.095192 3.807532 5.266800 5.709393 14 C 3.766404 5.334462 4.611064 2.749473 4.658396 15 H 4.085016 5.922040 5.541045 2.511415 4.796749 16 H 4.603878 6.000090 4.925903 3.677305 5.542379 17 C 4.252530 4.634112 2.716774 4.629002 5.337721 18 H 4.917694 5.525509 3.660924 4.924981 5.997190 19 H 4.852828 4.755965 2.447721 5.556768 5.917351 11 12 13 14 15 11 O 0.000000 12 S 1.573261 0.000000 13 O 2.714185 1.442038 0.000000 14 C 1.667463 2.872843 3.938846 0.000000 15 H 2.157395 3.628220 4.616281 1.092151 0.000000 16 H 2.114684 3.121352 4.400356 1.094859 1.821902 17 C 2.699292 2.094143 2.868480 2.782281 3.860146 18 H 2.784404 2.544467 3.657565 2.667557 3.723530 19 H 3.637055 2.651379 3.070311 3.869587 4.944998 16 17 18 19 16 H 0.000000 17 C 2.705167 0.000000 18 H 2.165472 1.089529 0.000000 19 H 3.742722 1.087924 1.780061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266289 0.8378786 0.7036657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9105648157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= -0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 -0.000013 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.394535426694E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.75D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002748948 0.002798330 -0.000544794 2 6 -0.001438475 0.002026463 0.003076130 3 6 0.001788787 -0.002830793 -0.007144463 4 6 -0.001061925 -0.006084168 -0.007257436 5 6 -0.003820018 0.001149149 0.004317405 6 6 0.000674652 -0.002483536 0.002417196 7 1 -0.000105653 -0.000041858 -0.000000373 8 1 0.000067068 0.000058548 0.000040763 9 1 -0.000237649 -0.000018256 0.000180493 10 1 -0.000132339 0.000240178 0.000030696 11 8 0.039775252 0.029649920 0.019558075 12 16 0.015089646 -0.007736179 0.032843765 13 8 0.005443233 0.003123598 0.001609821 14 6 -0.038260708 -0.019595776 -0.023561230 15 1 -0.001724574 -0.001151395 -0.001536568 16 1 0.001826786 0.000968605 0.000275698 17 6 -0.020612152 0.000687808 -0.023296519 18 1 0.000783641 -0.000684621 0.000415750 19 1 -0.000804519 -0.000076015 -0.001424411 ------------------------------------------------------------------- Cartesian Forces: Max 0.039775252 RMS 0.011750001 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= -0.0024248623 Current lowest Hessian eigenvalue = 0.0002524161 Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007305 at pt 19 Maximum DWI gradient std dev = 0.002621068 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 2.65630 # 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 2.568730 -1.145544 -0.214775 2 6 0 1.459469 -1.378737 0.576070 3 6 0 0.547536 -0.326957 0.860288 4 6 0 0.803915 0.962069 0.342565 5 6 0 1.952720 1.185150 -0.458200 6 6 0 2.822465 0.145037 -0.735239 7 1 0 3.255407 -1.957627 -0.453716 8 1 0 1.254973 -2.375888 0.962353 9 1 0 2.132371 2.177913 -0.868732 10 1 0 3.697944 0.303770 -1.361246 11 8 0 -1.557017 1.243436 -0.344988 12 16 0 -1.988141 -0.278992 -0.203371 13 8 0 -1.756185 -1.359271 -1.132302 14 6 0 -0.297789 1.929637 0.415288 15 1 0 -0.182596 2.854702 -0.157544 16 1 0 -0.749433 2.103698 1.399563 17 6 0 -0.760404 -0.606640 1.432492 18 1 0 -1.147052 0.105289 2.162865 19 1 0 -0.919416 -1.619767 1.798671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382127 0.000000 3 C 2.431270 1.420790 0.000000 4 C 2.804859 2.442058 1.412570 0.000000 5 C 2.422985 2.808296 2.449371 1.418006 0.000000 6 C 1.414519 2.428822 2.818473 2.429763 1.383850 7 H 1.089999 2.149643 3.423194 3.894676 3.402067 8 H 2.150659 1.088735 2.170024 3.424842 3.896898 9 H 3.415177 3.897436 3.431557 2.170326 1.089215 10 H 2.165647 3.405112 3.906162 3.422241 2.153632 11 O 4.769274 4.101625 2.889285 2.475055 3.512046 12 S 4.638547 3.701754 2.750150 3.103845 4.211773 13 O 4.426333 3.641338 3.216087 3.757388 4.548018 14 C 4.250959 3.749553 2.450472 1.468070 2.526269 15 H 4.855414 4.599628 3.419361 2.192116 2.727155 16 H 4.916693 4.205323 2.807317 2.198511 3.405384 17 C 3.753270 2.501485 1.454766 2.468984 3.761152 18 H 4.585280 3.393259 2.180636 2.802470 4.200556 19 H 4.055370 2.685507 2.168841 3.428702 4.605453 6 7 8 9 10 6 C 0.000000 7 H 2.165154 0.000000 8 H 3.419637 2.486349 0.000000 9 H 2.150961 4.305362 4.985961 0.000000 10 H 1.087908 2.476564 4.306714 2.491185 0.000000 11 O 4.531958 5.780835 4.766124 3.841763 5.434185 12 S 4.858458 5.511377 4.034064 4.843316 5.831968 13 O 4.835766 5.092598 3.806332 5.263270 5.706631 14 C 3.774188 5.337714 4.609544 2.759715 4.665340 15 H 4.087347 5.921664 5.538939 2.514539 4.797368 16 H 4.599151 5.997312 4.927016 3.668169 5.535428 17 C 4.254530 4.637853 2.722684 4.627906 5.339539 18 H 4.915044 5.521211 3.656117 4.923512 5.994393 19 H 4.851486 4.755686 2.449309 5.554352 5.916510 11 12 13 14 15 11 O 0.000000 12 S 1.588618 0.000000 13 O 2.726465 1.443509 0.000000 14 C 1.623129 2.849222 3.916487 0.000000 15 H 2.126111 3.616923 4.602598 1.094145 0.000000 16 H 2.106111 3.127460 4.406364 1.096849 1.819312 17 C 2.686412 2.071410 2.852403 2.771537 3.852657 18 H 2.784381 2.540508 3.657063 2.665243 3.724748 19 H 3.633145 2.635911 3.059190 3.859850 4.938680 16 17 18 19 16 H 0.000000 17 C 2.710560 0.000000 18 H 2.175861 1.090773 0.000000 19 H 3.748649 1.088944 1.777716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327905 0.8404262 0.7047986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1935455239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= -0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 -0.000007 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.454842338077E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.37D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.90D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002700283 0.002564162 -0.000195808 2 6 -0.001150794 0.001649279 0.002974301 3 6 0.000690659 -0.003380047 -0.007152661 4 6 -0.002073379 -0.005455635 -0.007705190 5 6 -0.003547427 0.001191299 0.004132999 6 6 0.000640557 -0.002019975 0.002559473 7 1 -0.000081531 -0.000033142 0.000016117 8 1 0.000107698 0.000036065 0.000064858 9 1 -0.000220048 0.000001555 0.000195948 10 1 -0.000127427 0.000251199 0.000051423 11 8 0.036969446 0.028152797 0.017816365 12 16 0.015125825 -0.007523373 0.033632640 13 8 0.005776988 0.003805348 0.001866784 14 6 -0.035093930 -0.018573791 -0.022375594 15 1 -0.001492815 -0.001030558 -0.001418611 16 1 0.001685929 0.000873401 0.000022862 17 6 -0.019655789 0.000311831 -0.023172897 18 1 0.000630085 -0.000700128 0.000203135 19 1 -0.000884330 -0.000120287 -0.001516144 ------------------------------------------------------------------- Cartesian Forces: Max 0.036969446 RMS 0.011226409 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 = 0.000007430 at pt 29 Maximum DWI gradient std dev = 0.002558651 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 2.92194 # 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 2.570202 -1.144188 -0.214774 2 6 0 1.458909 -1.377936 0.577676 3 6 0 0.547631 -0.328932 0.856290 4 6 0 0.802526 0.959153 0.338203 5 6 0 1.950832 1.185810 -0.455983 6 6 0 2.822807 0.144058 -0.733779 7 1 0 3.254991 -1.957799 -0.453531 8 1 0 1.255826 -2.375737 0.962887 9 1 0 2.131009 2.178006 -0.867379 10 1 0 3.697157 0.305457 -1.360809 11 8 0 -1.542493 1.254640 -0.338093 12 16 0 -1.985017 -0.280517 -0.196326 13 8 0 -1.753711 -1.357532 -1.131472 14 6 0 -0.316026 1.919857 0.403336 15 1 0 -0.191536 2.848292 -0.166410 16 1 0 -0.739209 2.109261 1.399728 17 6 0 -0.770971 -0.606616 1.419758 18 1 0 -1.143534 0.100811 2.163747 19 1 0 -0.925453 -1.620744 1.788439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384770 0.000000 3 C 2.429530 1.417202 0.000000 4 C 2.802590 2.439297 1.411577 0.000000 5 C 2.422951 2.807710 2.446524 1.414465 0.000000 6 C 1.411649 2.428291 2.815753 2.427975 1.386636 7 H 1.089910 2.150707 3.420327 3.892305 3.403397 8 H 2.152019 1.088687 2.168482 3.423040 3.896261 9 H 3.414053 3.896745 3.429703 2.168847 1.089111 10 H 2.164461 3.406067 3.903523 3.419481 2.154852 11 O 4.762756 4.096035 2.881471 2.458415 3.495991 12 S 4.636409 3.696489 2.743110 3.097240 4.208140 13 O 4.425164 3.639029 3.210202 3.749843 4.544064 14 C 4.254497 3.749163 2.451147 1.475924 2.532963 15 H 4.854836 4.597676 3.418630 2.193544 2.727166 16 H 4.913629 4.203336 2.809995 2.196937 3.395990 17 C 3.758207 2.505274 1.460588 2.469269 3.760241 18 H 4.582491 3.387481 2.180405 2.802947 4.197060 19 H 4.057040 2.685160 2.169713 3.427093 4.602954 6 7 8 9 10 6 C 0.000000 7 H 2.164053 0.000000 8 H 3.418110 2.485473 0.000000 9 H 2.152528 4.305751 4.985218 0.000000 10 H 1.087982 2.478102 4.306793 2.490529 0.000000 11 O 4.521704 5.774854 4.764743 3.824574 5.422253 12 S 4.856366 5.507913 4.029489 4.841106 5.829793 13 O 4.832955 5.089894 3.805311 5.259356 5.703516 14 C 3.781371 5.340655 4.608247 2.769357 4.671631 15 H 4.089138 5.921105 5.537205 2.516913 4.797346 16 H 4.593674 5.994096 4.928104 3.658231 5.527714 17 C 4.256345 4.641473 2.728814 4.626727 5.341123 18 H 4.912168 5.516797 3.651340 4.921900 5.991383 19 H 4.850316 4.755644 2.451434 5.552101 5.915787 11 12 13 14 15 11 O 0.000000 12 S 1.603942 0.000000 13 O 2.738157 1.444978 0.000000 14 C 1.580016 2.826087 3.894079 0.000000 15 H 2.096256 3.606510 4.589193 1.096403 0.000000 16 H 2.096584 3.132166 4.410765 1.098979 1.816288 17 C 2.673866 2.047431 2.835212 2.761006 3.845525 18 H 2.783827 2.534453 3.654798 2.663221 3.726202 19 H 3.629147 2.618812 3.046502 3.850423 4.932783 16 17 18 19 16 H 0.000000 17 C 2.716137 0.000000 18 H 2.186567 1.092143 0.000000 19 H 3.754826 1.090066 1.775434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392327 0.8430741 0.7059266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4918761014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= -0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.510508595635E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=6.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.57D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002557140 0.002258186 0.000227183 2 6 -0.000819490 0.001190117 0.002757155 3 6 -0.000470577 -0.003744822 -0.007117438 4 6 -0.002985566 -0.004874609 -0.007915296 5 6 -0.003171816 0.001157747 0.003775056 6 6 0.000586849 -0.001437166 0.002661846 7 1 -0.000045181 -0.000016113 0.000041718 8 1 0.000148229 0.000014067 0.000096205 9 1 -0.000193309 0.000023431 0.000214984 10 1 -0.000111755 0.000256336 0.000082710 11 8 0.031807023 0.024985484 0.014780481 12 16 0.014623772 -0.007028096 0.033552292 13 8 0.006037278 0.004532662 0.002106005 14 6 -0.029686041 -0.016158373 -0.019898735 15 1 -0.001173892 -0.000851862 -0.001256700 16 1 0.001477005 0.000745406 -0.000189064 17 6 -0.018104097 -0.000176514 -0.022351501 18 1 0.000455168 -0.000703892 -0.000004573 19 1 -0.000930739 -0.000171990 -0.001562328 ------------------------------------------------------------------- Cartesian Forces: Max 0.033552292 RMS 0.010172208 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 = 0.000007431 at pt 29 Maximum DWI gradient std dev = 0.002782556 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 3.18754 # 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 2.571778 -1.142840 -0.214480 2 6 0 1.458483 -1.377328 0.579348 3 6 0 0.546994 -0.331386 0.851719 4 6 0 0.800403 0.956152 0.333131 5 6 0 1.948935 1.186521 -0.453718 6 6 0 2.823165 0.143332 -0.732046 7 1 0 3.254840 -1.957828 -0.453076 8 1 0 1.257105 -2.375724 0.963769 9 1 0 2.129679 2.178283 -0.865660 10 1 0 3.696423 0.307411 -1.360024 11 8 0 -1.528793 1.265643 -0.331909 12 16 0 -1.981620 -0.282124 -0.188346 13 8 0 -1.750752 -1.355177 -1.130412 14 6 0 -0.332899 1.910587 0.391559 15 1 0 -0.199109 2.842455 -0.175209 16 1 0 -0.729186 2.114619 1.398469 17 6 0 -0.781957 -0.606938 1.405861 18 1 0 -1.140842 0.095656 2.163270 19 1 0 -0.932584 -1.622283 1.776506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387290 0.000000 3 C 2.427960 1.413858 0.000000 4 C 2.800610 2.436970 1.410994 0.000000 5 C 2.423033 2.807328 2.444104 1.411144 0.000000 6 C 1.409010 2.427863 2.813294 2.426282 1.389239 7 H 1.089820 2.151692 3.417636 3.890202 3.404750 8 H 2.153286 1.088635 2.167056 3.421649 3.895829 9 H 3.413114 3.896270 3.428224 2.167413 1.089017 10 H 2.163406 3.407035 3.901125 3.416807 2.155908 11 O 4.757022 4.091393 2.874085 2.441969 3.480759 12 S 4.634107 3.690953 2.734602 3.089485 4.204355 13 O 4.423606 3.636339 3.202597 3.740668 4.539364 14 C 4.257682 3.748960 2.452020 1.482813 2.538805 15 H 4.854064 4.596035 3.418262 2.194441 2.726496 16 H 4.910092 4.201256 2.812563 2.194683 3.385896 17 C 3.763009 2.509222 1.465985 2.469385 3.759295 18 H 4.579424 3.381565 2.179753 2.803265 4.193488 19 H 4.058872 2.685217 2.170437 3.425624 4.600698 6 7 8 9 10 6 C 0.000000 7 H 2.163110 0.000000 8 H 3.416720 2.484559 0.000000 9 H 2.154019 4.306232 4.984694 0.000000 10 H 1.088053 2.479689 4.306913 2.489828 0.000000 11 O 4.512119 5.769626 4.764405 3.808178 5.410925 12 S 4.854130 5.504415 4.024906 4.838919 5.827569 13 O 4.829590 5.087035 3.804513 5.254824 5.699881 14 C 3.787667 5.343213 4.607385 2.777868 4.676928 15 H 4.090168 5.920279 5.535993 2.518155 4.796395 16 H 4.587402 5.990452 4.929249 3.647388 5.519176 17 C 4.257987 4.645028 2.735292 4.625461 5.342475 18 H 4.909021 5.512177 3.646460 4.920169 5.988120 19 H 4.849317 4.755854 2.454170 5.550027 5.915171 11 12 13 14 15 11 O 0.000000 12 S 1.619026 0.000000 13 O 2.748739 1.446454 0.000000 14 C 1.539324 2.804025 3.871939 0.000000 15 H 2.068562 3.597292 4.576037 1.098865 0.000000 16 H 2.086705 3.135435 4.413425 1.101154 1.813061 17 C 2.661609 2.021432 2.816222 2.751072 3.838985 18 H 2.783037 2.525812 3.650377 2.661900 3.728304 19 H 3.625050 2.599451 3.031653 3.841727 4.927582 16 17 18 19 16 H 0.000000 17 C 2.722079 0.000000 18 H 2.197861 1.093666 0.000000 19 H 3.761478 1.091325 1.773209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7460993 0.8458633 0.7070463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8067255343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= -0.000028 -0.000053 -0.000197 Rot= 1.000000 -0.000001 0.000009 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558857970657E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.14D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-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 0.002336732 0.001912557 0.000705119 2 6 -0.000481446 0.000680088 0.002427440 3 6 -0.001593447 -0.003920343 -0.007066445 4 6 -0.003652227 -0.004385839 -0.007849644 5 6 -0.002701770 0.001038761 0.003251495 6 6 0.000532317 -0.000792067 0.002718720 7 1 0.000004118 0.000009952 0.000079085 8 1 0.000184933 -0.000005342 0.000133523 9 1 -0.000157278 0.000045762 0.000237289 10 1 -0.000082848 0.000253918 0.000125202 11 8 0.024494349 0.020335135 0.010575786 12 16 0.013419960 -0.006310201 0.032489818 13 8 0.006232463 0.005252757 0.002290750 14 6 -0.022337316 -0.012390065 -0.016242348 15 1 -0.000788717 -0.000625852 -0.001058371 16 1 0.001222770 0.000604459 -0.000329362 17 6 -0.015984105 -0.000771554 -0.020757350 18 1 0.000279635 -0.000700758 -0.000180839 19 1 -0.000928124 -0.000231367 -0.001549869 ------------------------------------------------------------------- Cartesian Forces: Max 0.032489818 RMS 0.008674929 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 = 0.000007039 at pt 29 Maximum DWI gradient std dev = 0.003410495 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26546 NET REACTION COORDINATE UP TO THIS POINT = 3.45300 # 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 2.573527 -1.141456 -0.213721 2 6 0 1.458217 -1.376995 0.581101 3 6 0 0.545359 -0.334488 0.846120 4 6 0 0.797385 0.952810 0.327047 5 6 0 1.947009 1.187265 -0.451406 6 6 0 2.823573 0.142952 -0.729882 7 1 0 3.255189 -1.957571 -0.452084 8 1 0 1.258996 -2.375874 0.965228 9 1 0 2.128425 2.178828 -0.863319 10 1 0 3.695872 0.309757 -1.358595 11 8 0 -1.516709 1.276131 -0.327023 12 16 0 -1.977915 -0.283865 -0.178970 13 8 0 -1.746996 -1.351856 -1.129023 14 6 0 -0.347380 1.902554 0.380268 15 1 0 -0.204651 2.837516 -0.184058 16 1 0 -0.719285 2.119912 1.395874 17 6 0 -0.793613 -0.607851 1.390308 18 1 0 -1.139085 0.089341 2.161295 19 1 0 -0.941055 -1.624761 1.762211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389654 0.000000 3 C 2.426504 1.410803 0.000000 4 C 2.798760 2.435002 1.410706 0.000000 5 C 2.423213 2.807208 2.442115 1.408045 0.000000 6 C 1.406645 2.427574 2.811048 2.424543 1.391583 7 H 1.089736 2.152591 3.415100 3.888208 3.406073 8 H 2.154460 1.088578 2.165807 3.420599 3.895661 9 H 3.412386 3.896076 3.427103 2.166046 1.088936 10 H 2.162502 3.408028 3.898916 3.414108 2.156742 11 O 4.752641 4.088270 2.867487 2.426391 3.467090 12 S 4.631663 3.685057 2.724020 3.080213 4.200414 13 O 4.421422 3.632980 3.192354 3.729009 4.533429 14 C 4.260343 3.749127 2.453235 1.488400 2.543136 15 H 4.852976 4.594856 3.418390 2.194862 2.724784 16 H 4.906111 4.199253 2.815250 2.191987 3.375114 17 C 3.767662 2.513392 1.470958 2.469305 3.758372 18 H 4.575920 3.375371 2.178685 2.803562 4.189942 19 H 4.060810 2.685687 2.171049 3.424288 4.598751 6 7 8 9 10 6 C 0.000000 7 H 2.162328 0.000000 8 H 3.415521 2.483654 0.000000 9 H 2.155419 4.306798 4.984456 0.000000 10 H 1.088122 2.481278 4.307102 2.489100 0.000000 11 O 4.503825 5.765716 4.765668 3.793346 5.400835 12 S 4.851801 5.501024 4.020359 4.836861 5.825441 13 O 4.825336 5.083994 3.804010 5.249307 5.695479 14 C 3.792569 5.345267 4.607339 2.784321 4.680656 15 H 4.090079 5.919054 5.535572 2.517640 4.794078 16 H 4.580290 5.986423 4.930633 3.635502 5.509752 17 C 4.259454 4.648543 2.742226 4.624145 5.343590 18 H 4.905552 5.507199 3.641243 4.918421 5.984565 19 H 4.848481 4.756293 2.457555 5.548189 5.914633 11 12 13 14 15 11 O 0.000000 12 S 1.633469 0.000000 13 O 2.757273 1.447940 0.000000 14 C 1.503328 2.784210 3.850724 0.000000 15 H 2.044470 3.589919 4.563182 1.101358 0.000000 16 H 2.077552 3.137264 4.414121 1.103183 1.809969 17 C 2.649808 1.992529 2.794550 2.742524 3.833544 18 H 2.782587 2.513913 3.643185 2.662066 3.731797 19 H 3.620974 2.577065 3.013843 3.834602 4.923634 16 17 18 19 16 H 0.000000 17 C 2.728781 0.000000 18 H 2.210276 1.095376 0.000000 19 H 3.769080 1.092775 1.771054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535370 0.8488233 0.7081324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1350155308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= -0.000017 -0.000058 -0.000229 Rot= 1.000000 -0.000010 0.000022 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598031091227E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002064852 0.001558044 0.001211583 2 6 -0.000180418 0.000153498 0.001979345 3 6 -0.002552802 -0.003911003 -0.006992869 4 6 -0.003939782 -0.003972537 -0.007455418 5 6 -0.002137484 0.000827965 0.002569787 6 6 0.000509819 -0.000161242 0.002715011 7 1 0.000067126 0.000044676 0.000132189 8 1 0.000212693 -0.000020379 0.000172644 9 1 -0.000111493 0.000065736 0.000259749 10 1 -0.000037038 0.000240915 0.000178745 11 8 0.015820847 0.014745388 0.005698030 12 16 0.011290767 -0.005388685 0.030227701 13 8 0.006359165 0.005885498 0.002361325 14 6 -0.013935970 -0.007701908 -0.011854764 15 1 -0.000381555 -0.000379651 -0.000836813 16 1 0.000946162 0.000471404 -0.000383970 17 6 -0.013268974 -0.001464026 -0.018227635 18 1 0.000130171 -0.000695149 -0.000294254 19 1 -0.000856087 -0.000298545 -0.001460385 ------------------------------------------------------------------- Cartesian Forces: Max 0.030227701 RMS 0.006947069 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 = 0.000005865 at pt 33 Maximum DWI gradient std dev = 0.004423256 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26510 NET REACTION COORDINATE UP TO THIS POINT = 3.71811 # 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 2.575540 -1.139998 -0.212198 2 6 0 1.458142 -1.377098 0.582870 3 6 0 0.542367 -0.338465 0.838874 4 6 0 0.793346 0.948852 0.319648 5 6 0 1.945114 1.187979 -0.449151 6 6 0 2.824130 0.143053 -0.727081 7 1 0 3.256514 -1.956760 -0.449991 8 1 0 1.261733 -2.376233 0.967594 9 1 0 2.127404 2.179752 -0.860007 10 1 0 3.695845 0.312594 -1.355989 11 8 0 -1.507622 1.285510 -0.324352 12 16 0 -1.974093 -0.285748 -0.167797 13 8 0 -1.741987 -1.347067 -1.127217 14 6 0 -0.357842 1.896932 0.370007 15 1 0 -0.207129 2.834010 -0.192955 16 1 0 -0.709612 2.125334 1.392042 17 6 0 -0.805806 -0.609815 1.373048 18 1 0 -1.138274 0.081133 2.157917 19 1 0 -0.950739 -1.628837 1.745087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391736 0.000000 3 C 2.425077 1.408169 0.000000 4 C 2.796850 2.433369 1.410593 0.000000 5 C 2.423440 2.807460 2.440643 1.405277 0.000000 6 C 1.404678 2.427500 2.809006 2.422609 1.393479 7 H 1.089666 2.153358 3.412718 3.886145 3.407221 8 H 2.155522 1.088512 2.164844 3.419855 3.895867 9 H 3.411924 3.896279 3.426362 2.164812 1.088874 10 H 2.161797 3.409040 3.896887 3.411317 2.157247 11 O 4.750566 4.087577 2.862315 2.412991 3.456367 12 S 4.629349 3.678964 2.710855 3.069293 4.196572 13 O 4.418278 3.628516 3.178217 3.713836 4.525588 14 C 4.262234 3.749984 2.455038 1.492188 2.545043 15 H 4.851428 4.594394 3.419212 2.194887 2.721618 16 H 4.901857 4.197731 2.818466 2.189297 3.363955 17 C 3.771949 2.517651 1.475311 2.469085 3.757663 18 H 4.571763 3.368766 2.177267 2.804162 4.186788 19 H 4.062582 2.686416 2.171555 3.423185 4.597293 6 7 8 9 10 6 C 0.000000 7 H 2.161701 0.000000 8 H 3.414646 2.482873 0.000000 9 H 2.156674 4.307405 4.984627 0.000000 10 H 1.088190 2.482703 4.307404 2.488430 0.000000 11 O 4.497941 5.764121 4.769361 3.781534 5.393228 12 S 4.849702 5.498287 4.016192 4.835299 5.823917 13 O 4.819750 5.080883 3.803912 5.242331 5.690064 14 C 3.795344 5.346673 4.608695 2.787359 4.682047 15 H 4.088406 5.917294 5.536339 2.514568 4.789926 16 H 4.572467 5.982201 4.932591 3.622615 5.499614 17 C 4.260726 4.651900 2.749426 4.622979 5.344468 18 H 4.901805 5.501668 3.635319 4.916982 5.980787 19 H 4.847767 4.756772 2.461326 5.546786 5.914100 11 12 13 14 15 11 O 0.000000 12 S 1.646499 0.000000 13 O 2.762243 1.449399 0.000000 14 C 1.475792 2.768680 3.831588 0.000000 15 H 2.026425 3.585483 4.550828 1.103520 0.000000 16 H 2.070780 3.137726 4.412486 1.104746 1.807464 17 C 2.639312 1.960641 2.769711 2.736885 3.830235 18 H 2.783631 2.498428 3.632675 2.665112 3.737908 19 H 3.617474 2.551522 2.992590 3.830590 4.921988 16 17 18 19 16 H 0.000000 17 C 2.736905 0.000000 18 H 2.224651 1.097253 0.000000 19 H 3.778437 1.094453 1.769066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615327 0.8518912 0.7091041 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4607911426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000019 -0.000064 -0.000247 Rot= 1.000000 -0.000022 0.000039 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627865919075E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-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 0.001798068 0.001229314 0.001688627 2 6 0.000027584 -0.000332372 0.001413679 3 6 -0.003149750 -0.003719914 -0.006829659 4 6 -0.003773165 -0.003555947 -0.006709663 5 6 -0.001509245 0.000539899 0.001779220 6 6 0.000571635 0.000335247 0.002631169 7 1 0.000141387 0.000083540 0.000203453 8 1 0.000223551 -0.000029761 0.000201818 9 1 -0.000058110 0.000077534 0.000272531 10 1 0.000027795 0.000213977 0.000239387 11 8 0.007655460 0.009395893 0.001309658 12 16 0.008076297 -0.004231202 0.026538306 13 8 0.006386611 0.006310441 0.002230600 14 6 -0.006416450 -0.003248011 -0.007780345 15 1 -0.000038588 -0.000168661 -0.000624648 16 1 0.000676655 0.000366684 -0.000367336 17 6 -0.009989826 -0.002209028 -0.014615699 18 1 0.000045250 -0.000688502 -0.000305544 19 1 -0.000695160 -0.000369132 -0.001275554 ------------------------------------------------------------------- Cartesian Forces: Max 0.026538306 RMS 0.005333720 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 = 0.000003913 at pt 33 Maximum DWI gradient std dev = 0.004974623 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26446 NET REACTION COORDINATE UP TO THIS POINT = 3.98257 # 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 2.577930 -1.138472 -0.209575 2 6 0 1.458252 -1.377846 0.584383 3 6 0 0.537904 -0.343399 0.829562 4 6 0 0.788432 0.944203 0.310971 5 6 0 1.943444 1.188512 -0.447238 6 6 0 2.825054 0.143706 -0.723504 7 1 0 3.259544 -1.955072 -0.445896 8 1 0 1.265375 -2.376851 0.971016 9 1 0 2.126923 2.181064 -0.855570 10 1 0 3.696999 0.315838 -1.351502 11 8 0 -1.502772 1.293182 -0.324518 12 16 0 -1.970894 -0.287594 -0.155112 13 8 0 -1.735330 -1.340371 -1.125079 14 6 0 -0.363242 1.894591 0.361089 15 1 0 -0.205957 2.832257 -0.201888 16 1 0 -0.700635 2.131053 1.387052 17 6 0 -0.817349 -0.613443 1.355605 18 1 0 -1.137776 0.070311 2.154256 19 1 0 -0.960300 -1.635304 1.725977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393323 0.000000 3 C 2.423562 1.406141 0.000000 4 C 2.794782 2.432144 1.410539 0.000000 5 C 2.423616 2.808175 2.439776 1.403075 0.000000 6 C 1.403272 2.427722 2.807194 2.420489 1.394698 7 H 1.089624 2.153907 3.410514 3.883947 3.407968 8 H 2.156427 1.088438 2.164290 3.419435 3.896541 9 H 3.411750 3.896977 3.426013 2.163840 1.088834 10 H 2.161326 3.410015 3.895063 3.408581 2.157362 11 O 4.751662 4.090007 2.859136 2.403175 3.449989 12 S 4.628041 3.673493 2.695694 3.057522 4.193599 13 O 4.413969 3.622517 3.159457 3.694711 4.515318 14 C 4.263288 3.751872 2.457668 1.494022 2.544158 15 H 4.849410 4.594865 3.420820 2.194671 2.716987 16 H 4.897755 4.197314 2.822709 2.187209 3.353231 17 C 3.775363 2.521399 1.478633 2.469019 3.757560 18 H 4.566763 3.361699 2.175747 2.805649 4.184741 19 H 4.063530 2.686804 2.171910 3.422596 4.596578 6 7 8 9 10 6 C 0.000000 7 H 2.161184 0.000000 8 H 3.414265 2.482387 0.000000 9 H 2.157698 4.307933 4.985306 0.000000 10 H 1.088255 2.483651 4.307837 2.488002 0.000000 11 O 4.495617 5.765895 4.776001 3.774260 5.389575 12 S 4.848733 5.497501 4.013302 4.834979 5.824130 13 O 4.812572 5.078180 3.804225 5.233559 5.683704 14 C 3.795679 5.347496 4.611900 2.786261 4.680917 15 H 4.085024 5.915045 5.538531 2.508721 4.784041 16 H 4.564481 5.978222 4.935532 3.609286 5.489433 17 C 4.261815 4.654721 2.755948 4.622478 5.345215 18 H 4.898052 5.495397 3.628194 4.916564 5.977096 19 H 4.847034 4.756717 2.464444 5.546170 5.913397 11 12 13 14 15 11 O 0.000000 12 S 1.657315 0.000000 13 O 2.762351 1.450746 0.000000 14 C 1.459548 2.759156 3.815272 0.000000 15 H 2.016314 3.584783 4.538953 1.104943 0.000000 16 H 2.067589 3.137146 4.408194 1.105598 1.805859 17 C 2.632079 1.928500 2.743156 2.735966 3.830462 18 H 2.788003 2.481001 3.619548 2.672705 3.748073 19 H 3.615915 2.525098 2.969204 3.831391 4.923901 16 17 18 19 16 H 0.000000 17 C 2.747157 0.000000 18 H 2.241953 1.099107 0.000000 19 H 3.790480 1.096271 1.767496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7696617 0.8547866 0.7098152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7508174981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000096 -0.000080 -0.000222 Rot= 1.000000 -0.000036 0.000058 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650125265147E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.49D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001635425 0.000952729 0.002034119 2 6 0.000111615 -0.000691381 0.000776189 3 6 -0.003169612 -0.003358489 -0.006430216 4 6 -0.003254025 -0.003055297 -0.005742910 5 6 -0.000929471 0.000231164 0.001022412 6 6 0.000757265 0.000573910 0.002476105 7 1 0.000214901 0.000114900 0.000283778 8 1 0.000209299 -0.000034123 0.000199769 9 1 -0.000008115 0.000072548 0.000259167 10 1 0.000103125 0.000175851 0.000295860 11 8 0.002217999 0.005626989 -0.001239138 12 16 0.004100759 -0.002830599 0.021642887 13 8 0.006244923 0.006430627 0.001843238 14 6 -0.001925335 -0.000493239 -0.005195566 15 1 0.000144544 -0.000052395 -0.000476220 16 1 0.000455188 0.000297401 -0.000327432 17 6 -0.006507309 -0.002860954 -0.010214350 18 1 0.000057697 -0.000675527 -0.000198774 19 1 -0.000458872 -0.000424116 -0.001008918 ------------------------------------------------------------------- Cartesian Forces: Max 0.021642887 RMS 0.004055087 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 = 0.000002046 at pt 33 Maximum DWI gradient std dev = 0.004036768 at pt 35 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 = 0.26424 NET REACTION COORDINATE UP TO THIS POINT = 4.24681 # 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 2.580948 -1.136928 -0.205675 2 6 0 1.458490 -1.379341 0.585206 3 6 0 0.532502 -0.349101 0.818386 4 6 0 0.783025 0.939067 0.301318 5 6 0 1.942165 1.188682 -0.445959 6 6 0 2.826716 0.144759 -0.719098 7 1 0 3.264990 -1.952383 -0.438875 8 1 0 1.269584 -2.377794 0.974983 9 1 0 2.127198 2.182496 -0.850437 10 1 0 3.700107 0.319270 -1.344525 11 8 0 -1.501801 1.299296 -0.326874 12 16 0 -1.969425 -0.289012 -0.141939 13 8 0 -1.726920 -1.331581 -1.122951 14 6 0 -0.365013 1.894710 0.352695 15 1 0 -0.202275 2.831554 -0.211511 16 1 0 -0.692679 2.137178 1.380742 17 6 0 -0.826457 -0.619153 1.340754 18 1 0 -1.135897 0.056513 2.152608 19 1 0 -0.967461 -1.644608 1.707028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394334 0.000000 3 C 2.421880 1.404713 0.000000 4 C 2.792727 2.431431 1.410496 0.000000 5 C 2.423684 2.809267 2.439364 1.401548 0.000000 6 C 1.402400 2.428194 2.805561 2.418439 1.395282 7 H 1.089616 2.154196 3.408476 3.881819 3.408256 8 H 2.157169 1.088357 2.164118 3.419376 3.897589 9 H 3.411771 3.898066 3.425932 2.163205 1.088809 10 H 2.161020 3.410862 3.893407 3.406216 2.157233 11 O 4.755914 4.095157 2.857836 2.396836 3.447799 12 S 4.629138 3.669899 2.680574 3.046414 4.192439 13 O 4.408742 3.614819 3.136725 3.672085 4.502469 14 C 4.263953 3.754815 2.461116 1.494619 2.541534 15 H 4.847186 4.596143 3.423033 2.194383 2.711571 16 H 4.894193 4.198370 2.828233 2.185939 3.343484 17 C 3.777558 2.523831 1.480732 2.469597 3.758441 18 H 4.560782 3.353993 2.174448 2.808636 4.184355 19 H 4.062927 2.685906 2.172075 3.422805 4.596608 6 7 8 9 10 6 C 0.000000 7 H 2.160697 0.000000 8 H 3.414359 2.482261 0.000000 9 H 2.158459 4.308268 4.986372 0.000000 10 H 1.088313 2.483936 4.308331 2.487926 0.000000 11 O 4.496983 5.771331 4.785018 3.771444 5.390353 12 S 4.850179 5.500371 4.012692 4.836594 5.827505 13 O 4.803985 5.076664 3.804592 5.222760 5.676884 14 C 3.794496 5.348236 4.616648 2.782349 4.678436 15 H 4.080600 5.912671 5.541790 2.501189 4.777433 16 H 4.556885 5.974836 4.939645 3.596098 5.479821 17 C 4.262889 4.656665 2.760434 4.623271 5.346133 18 H 4.894566 5.488101 3.619252 4.917913 5.973768 19 H 4.845998 4.755341 2.465323 5.546554 5.912273 11 12 13 14 15 11 O 0.000000 12 S 1.666012 0.000000 13 O 2.757885 1.451945 0.000000 14 C 1.452108 2.754532 3.800168 0.000000 15 H 2.012434 3.586864 4.526252 1.105662 0.000000 16 H 2.067046 3.136087 4.401184 1.105910 1.804972 17 C 2.630117 1.900985 2.718129 2.740200 3.834906 18 H 2.797540 2.465584 3.606300 2.685687 3.763185 19 H 3.617851 2.502049 2.946785 3.837177 4.929739 16 17 18 19 16 H 0.000000 17 C 2.759865 0.000000 18 H 2.263049 1.100629 0.000000 19 H 3.805769 1.097997 1.766557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774429 0.8571153 0.7101475 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9792664183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000213 -0.000117 -0.000152 Rot= 1.000000 -0.000039 0.000072 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.666991179887E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.85D-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 0.001641537 0.000716602 0.002174796 2 6 0.000135043 -0.000872533 0.000158628 3 6 -0.002646895 -0.002872504 -0.005664309 4 6 -0.002628317 -0.002510633 -0.004805492 5 6 -0.000514392 -0.000043007 0.000435592 6 6 0.001032301 0.000571821 0.002308530 7 1 0.000269603 0.000128508 0.000348404 8 1 0.000171010 -0.000037605 0.000152407 9 1 0.000022300 0.000048442 0.000210408 10 1 0.000168871 0.000139469 0.000336421 11 8 -0.000374467 0.003487147 -0.001912264 12 16 0.000336375 -0.001364187 0.016501637 13 8 0.005854502 0.006300175 0.001278765 14 6 -0.000379774 0.000365827 -0.004068030 15 1 0.000168682 -0.000030369 -0.000412912 16 1 0.000306522 0.000246403 -0.000302542 17 6 -0.003489720 -0.003193850 -0.005978026 18 1 0.000143595 -0.000645694 -0.000035981 19 1 -0.000216776 -0.000434012 -0.000726034 ------------------------------------------------------------------- Cartesian Forces: Max 0.016501637 RMS 0.003084958 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 = 0.000001048 at pt 33 Maximum DWI gradient std dev = 0.003708947 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26442 NET REACTION COORDINATE UP TO THIS POINT = 4.51124 # 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 2.585003 -1.135469 -0.200583 2 6 0 1.458879 -1.381499 0.584943 3 6 0 0.527126 -0.355207 0.806266 4 6 0 0.777494 0.933689 0.290956 5 6 0 1.941290 1.188315 -0.445478 6 6 0 2.829524 0.145953 -0.713800 7 1 0 3.273185 -1.948913 -0.428626 8 1 0 1.273724 -2.379193 0.978224 9 1 0 2.128035 2.183524 -0.845656 10 1 0 3.705677 0.322825 -1.334766 11 8 0 -1.503652 1.304217 -0.330092 12 16 0 -1.970409 -0.289627 -0.129284 13 8 0 -1.717074 -1.320677 -1.121277 14 6 0 -0.365551 1.895507 0.343693 15 1 0 -0.198175 2.830520 -0.222935 16 1 0 -0.685613 2.143576 1.372898 17 6 0 -0.832070 -0.626702 1.330471 18 1 0 -1.130984 0.040135 2.154766 19 1 0 -0.970761 -1.656294 1.690144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394897 0.000000 3 C 2.420209 1.403717 0.000000 4 C 2.791077 2.431215 1.410490 0.000000 5 C 2.423698 2.810415 2.439095 1.400568 0.000000 6 C 1.401864 2.428685 2.804068 2.416793 1.395520 7 H 1.089628 2.154295 3.406714 3.880163 3.408289 8 H 2.157751 1.088277 2.164139 3.419615 3.898678 9 H 3.411840 3.899202 3.425918 2.162854 1.088787 10 H 2.160765 3.411467 3.891906 3.404465 2.157074 11 O 4.762976 4.102066 2.858156 2.393035 3.448821 12 S 4.633822 3.669103 2.667814 3.037115 4.193528 13 O 4.403390 3.605768 3.111910 3.646839 4.487245 14 C 4.264835 3.758392 2.465068 1.494800 2.538587 15 H 4.845167 4.597782 3.425518 2.194079 2.706228 16 H 4.891309 4.200699 2.834735 2.185202 3.334611 17 C 3.778803 2.524674 1.481861 2.471054 3.760293 18 H 4.553929 3.345560 2.173493 2.813275 4.185505 19 H 4.060734 2.683306 2.172034 3.423760 4.597034 6 7 8 9 10 6 C 0.000000 7 H 2.160237 0.000000 8 H 3.414648 2.482381 0.000000 9 H 2.158974 4.308401 4.987462 0.000000 10 H 1.088360 2.483734 4.308738 2.488048 0.000000 11 O 4.501691 5.780202 4.795104 3.772020 5.395332 12 S 4.854971 5.508005 4.014631 4.840135 5.834915 13 O 4.794642 5.077119 3.804370 5.209631 5.670353 14 C 3.793117 5.349434 4.622003 2.777675 4.676051 15 H 4.076127 5.910637 5.545303 2.493519 4.771243 16 H 4.549834 5.972105 4.944716 3.583321 5.470832 17 C 4.264189 4.657874 2.762186 4.625486 5.347545 18 H 4.891368 5.479683 3.608326 4.921164 5.970765 19 H 4.844502 4.752462 2.463154 5.547704 5.910674 11 12 13 14 15 11 O 0.000000 12 S 1.672879 0.000000 13 O 2.749835 1.453029 0.000000 14 C 1.448752 2.752105 3.783727 0.000000 15 H 2.011306 3.589554 4.510710 1.106043 0.000000 16 H 2.067338 3.134920 4.391568 1.106002 1.804486 17 C 2.633807 1.881573 2.697387 2.748255 3.842821 18 H 2.812705 2.455659 3.595520 2.703383 3.782835 19 H 3.623528 2.485436 2.928090 3.846362 4.938447 16 17 18 19 16 H 0.000000 17 C 2.774471 0.000000 18 H 2.287824 1.101582 0.000000 19 H 3.823738 1.099391 1.766186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848453 0.8585508 0.7100561 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1409562019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000342 -0.000172 -0.000073 Rot= 1.000000 -0.000029 0.000078 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680144983203E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.01D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-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 0.001763360 0.000508059 0.002131701 2 6 0.000191843 -0.000899688 -0.000335137 3 6 -0.001898894 -0.002354920 -0.004611105 4 6 -0.002058998 -0.002050590 -0.004031989 5 6 -0.000268350 -0.000273489 0.000026321 6 6 0.001314354 0.000469845 0.002178433 7 1 0.000294188 0.000125784 0.000375014 8 1 0.000122918 -0.000045132 0.000073593 9 1 0.000026823 0.000014696 0.000136102 10 1 0.000211081 0.000115942 0.000357850 11 8 -0.001534725 0.002189154 -0.001634512 12 16 -0.002243631 -0.000195078 0.012223392 13 8 0.005194535 0.006050894 0.000706572 14 6 -0.000179923 0.000249668 -0.003586928 15 1 0.000116470 -0.000057594 -0.000396303 16 1 0.000219435 0.000198666 -0.000287743 17 6 -0.001450496 -0.003072710 -0.002913033 18 1 0.000226786 -0.000585588 0.000084875 19 1 -0.000046778 -0.000387917 -0.000497105 ------------------------------------------------------------------- Cartesian Forces: Max 0.012223392 RMS 0.002420069 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 = 0.000000396 at pt 33 Maximum DWI gradient std dev = 0.003714028 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26446 NET REACTION COORDINATE UP TO THIS POINT = 4.77569 # 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 2.590320 -1.134215 -0.194659 2 6 0 1.459568 -1.384068 0.583509 3 6 0 0.522637 -0.361263 0.794563 4 6 0 0.772209 0.928245 0.280283 5 6 0 1.940747 1.187286 -0.445863 6 6 0 2.833685 0.147116 -0.707651 7 1 0 3.283693 -1.945120 -0.415970 8 1 0 1.277231 -2.381170 0.979424 9 1 0 2.128863 2.183642 -0.842481 10 1 0 3.713649 0.326585 -1.322518 11 8 0 -1.507736 1.307932 -0.333034 12 16 0 -1.973614 -0.289397 -0.117735 13 8 0 -1.706705 -1.307999 -1.120394 14 6 0 -0.366198 1.895709 0.333807 15 1 0 -0.195170 2.828148 -0.236515 16 1 0 -0.679176 2.149805 1.363777 17 6 0 -0.834488 -0.634992 1.324616 18 1 0 -1.123099 0.022868 2.160241 19 1 0 -0.970697 -1.668753 1.676166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395197 0.000000 3 C 2.418952 1.403037 0.000000 4 C 2.790133 2.431296 1.410532 0.000000 5 C 2.423720 2.811228 2.438790 1.399955 0.000000 6 C 1.401498 2.428954 2.802863 2.415753 1.395645 7 H 1.089638 2.154338 3.405499 3.879245 3.408279 8 H 2.158141 1.088213 2.164166 3.419952 3.899433 9 H 3.411861 3.899995 3.425845 2.162668 1.088769 10 H 2.160525 3.411767 3.890723 3.403386 2.156968 11 O 4.772557 4.109964 2.860087 2.391332 3.452437 12 S 4.642104 3.671074 2.658706 3.029952 4.196485 13 O 4.399047 3.596436 3.087609 3.620455 4.470497 14 C 4.266230 3.762009 2.469058 1.494932 2.536088 15 H 4.843659 4.599278 3.427931 2.193749 2.701554 16 H 4.889081 4.203725 2.841447 2.184648 3.326445 17 C 3.779779 2.524489 1.482455 2.473018 3.762609 18 H 4.546854 3.337022 2.172805 2.818890 4.187458 19 H 4.057901 2.679763 2.171819 3.424997 4.597442 6 7 8 9 10 6 C 0.000000 7 H 2.159869 0.000000 8 H 3.414821 2.482570 0.000000 9 H 2.159258 4.308389 4.988199 0.000000 10 H 1.088396 2.483412 4.308945 2.488101 0.000000 11 O 4.509520 5.791979 4.805004 3.775084 5.404164 12 S 4.862989 5.519930 4.018366 4.844739 5.846015 13 O 4.785693 5.079981 3.803262 5.194264 5.665064 14 C 3.792290 5.351246 4.627027 2.773425 4.674475 15 H 4.072330 5.909211 5.548285 2.486707 4.766140 16 H 4.543322 5.969944 4.950252 3.571246 5.462346 17 C 4.265829 4.658915 2.761820 4.628440 5.349533 18 H 4.888393 5.470800 3.596569 4.925499 5.967913 19 H 4.842859 4.749025 2.458895 5.549036 5.909025 11 12 13 14 15 11 O 0.000000 12 S 1.677754 0.000000 13 O 2.739091 1.453999 0.000000 14 C 1.446813 2.749976 3.765024 0.000000 15 H 2.010772 3.591108 4.491513 1.106327 0.000000 16 H 2.067469 3.133713 4.379878 1.106055 1.804258 17 C 2.641216 1.870139 2.681748 2.757798 3.852168 18 H 2.831211 2.451542 3.588087 2.723288 3.804614 19 H 3.631246 2.475186 2.914206 3.856519 4.947919 16 17 18 19 16 H 0.000000 17 C 2.789400 0.000000 18 H 2.314149 1.101973 0.000000 19 H 3.842389 1.100364 1.766107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7921882 0.8589641 0.7095670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2453903055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000434 -0.000219 -0.000030 Rot= 1.000000 -0.000010 0.000078 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.690908926371E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.93D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-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 0.001878494 0.000349252 0.001992000 2 6 0.000292899 -0.000840604 -0.000628844 3 6 -0.001236263 -0.001906933 -0.003564116 4 6 -0.001596486 -0.001730135 -0.003424544 5 6 -0.000131952 -0.000455561 -0.000254000 6 6 0.001535235 0.000376689 0.002082276 7 1 0.000291358 0.000114267 0.000365078 8 1 0.000083282 -0.000055555 -0.000002111 9 1 0.000014516 -0.000015843 0.000058384 10 1 0.000230276 0.000104317 0.000363660 11 8 -0.002157686 0.001326135 -0.001074180 12 16 -0.003409066 0.000422007 0.009269824 13 8 0.004354397 0.005742867 0.000235725 14 6 -0.000274577 -0.000080735 -0.003264790 15 1 0.000057691 -0.000092573 -0.000386027 16 1 0.000172820 0.000156637 -0.000272208 17 6 -0.000392823 -0.002611721 -0.001279771 18 1 0.000257424 -0.000492314 0.000126488 19 1 0.000030463 -0.000310196 -0.000342843 ------------------------------------------------------------------- Cartesian Forces: Max 0.009269824 RMS 0.002004322 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 = 0.000000084 at pt 32 Maximum DWI gradient std dev = 0.003851930 at pt 36 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 = 0.26484 NET REACTION COORDINATE UP TO THIS POINT = 5.04054 # 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 2.596796 -1.133175 -0.188239 2 6 0 1.460693 -1.386806 0.581209 3 6 0 0.519311 -0.367031 0.784023 4 6 0 0.767390 0.922778 0.269601 5 6 0 1.940454 1.185593 -0.447085 6 6 0 2.839138 0.148220 -0.700768 7 1 0 3.295678 -1.941349 -0.402055 8 1 0 1.280043 -2.383717 0.978278 9 1 0 2.129199 2.182665 -0.841585 10 1 0 3.723592 0.330634 -1.308329 11 8 0 -1.513702 1.310535 -0.334999 12 16 0 -1.978178 -0.288668 -0.107252 13 8 0 -1.696785 -1.294052 -1.120438 14 6 0 -0.367244 1.894942 0.323269 15 1 0 -0.193607 2.824219 -0.251898 16 1 0 -0.672954 2.155659 1.353850 17 6 0 -0.834877 -0.642889 1.321506 18 1 0 -1.113578 0.006657 2.167019 19 1 0 -0.968894 -1.680363 1.664881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395388 0.000000 3 C 2.418307 1.402595 0.000000 4 C 2.789855 2.431450 1.410596 0.000000 5 C 2.423731 2.811547 2.438424 1.399567 0.000000 6 C 1.401210 2.428967 2.802086 2.415305 1.395755 7 H 1.089632 2.154413 3.404918 3.878993 3.408287 8 H 2.158346 1.088177 2.164133 3.420227 3.899715 9 H 3.411789 3.900304 3.425681 2.162538 1.088765 10 H 2.160326 3.411842 3.889998 3.402885 2.156914 11 O 4.784292 4.118509 2.863492 2.391502 3.458232 12 S 4.652971 3.675013 2.652916 3.024528 4.200549 13 O 4.396557 3.588018 3.065521 3.594260 4.453263 14 C 4.268099 3.765337 2.472812 1.495118 2.534184 15 H 4.842662 4.600382 3.430082 2.193389 2.697668 16 H 4.887303 4.206957 2.847836 2.184074 3.318779 17 C 3.781017 2.524103 1.482839 2.474889 3.764800 18 H 4.540191 3.329175 2.172246 2.824450 4.189336 19 H 4.055565 2.676455 2.171521 3.426052 4.597652 6 7 8 9 10 6 C 0.000000 7 H 2.159619 0.000000 8 H 3.414774 2.482699 0.000000 9 H 2.159354 4.308288 4.988468 0.000000 10 H 1.088422 2.483213 4.308968 2.487962 0.000000 11 O 4.520175 5.805978 4.814272 3.779943 5.416348 12 S 4.873364 5.534602 4.022886 4.849462 5.859719 13 O 4.778167 5.085249 3.801774 5.177207 5.661748 14 C 3.792173 5.353524 4.631362 2.769819 4.673768 15 H 4.069398 5.908324 5.550458 2.480877 4.762191 16 H 4.537186 5.968142 4.955925 3.559877 5.454130 17 C 4.267767 4.660273 2.760647 4.631249 5.351954 18 H 4.885510 5.462271 3.585585 4.929738 5.965000 19 H 4.841603 4.746252 2.454353 5.550093 5.907919 11 12 13 14 15 11 O 0.000000 12 S 1.680791 0.000000 13 O 2.726593 1.454828 0.000000 14 C 1.445411 2.747474 3.744550 0.000000 15 H 2.010173 3.591056 4.469235 1.106582 0.000000 16 H 2.067197 3.132597 4.367017 1.106133 1.804210 17 C 2.649657 1.863856 2.670204 2.766901 3.861045 18 H 2.849613 2.450930 3.583204 2.742636 3.825724 19 H 3.638929 2.468992 2.904662 3.865838 4.956447 16 17 18 19 16 H 0.000000 17 C 2.803415 0.000000 18 H 2.339574 1.102033 0.000000 19 H 3.859972 1.101008 1.766100 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998321 0.8584808 0.7087531 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3103863725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000476 -0.000236 -0.000029 Rot= 1.000000 0.000015 0.000076 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700112341952E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-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 0.001912947 0.000251469 0.001837834 2 6 0.000393775 -0.000751483 -0.000730067 3 6 -0.000761447 -0.001564081 -0.002744943 4 6 -0.001239186 -0.001506726 -0.002954971 5 6 -0.000049299 -0.000575568 -0.000441107 6 6 0.001659732 0.000317769 0.001991867 7 1 0.000273345 0.000100250 0.000337840 8 1 0.000059454 -0.000061840 -0.000051058 9 1 -0.000000478 -0.000037784 -0.000004967 10 1 0.000232972 0.000097529 0.000358635 11 8 -0.002494291 0.000796106 -0.000485281 12 16 -0.003635500 0.000559027 0.007333884 13 8 0.003465005 0.005369422 -0.000132931 14 6 -0.000342676 -0.000330604 -0.002971941 15 1 0.000016916 -0.000117706 -0.000369916 16 1 0.000151567 0.000126723 -0.000255100 17 6 0.000060746 -0.002054283 -0.000594134 18 1 0.000246023 -0.000384926 0.000116719 19 1 0.000050394 -0.000233293 -0.000240362 ------------------------------------------------------------------- Cartesian Forces: Max 0.007333884 RMS 0.001720335 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 = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004220747 at pt 36 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 = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 5.30576 # 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 2.604174 -1.132272 -0.181447 2 6 0 1.462298 -1.389575 0.578479 3 6 0 0.517011 -0.372495 0.774600 4 6 0 0.763077 0.917285 0.258958 5 6 0 1.940367 1.183342 -0.449050 6 6 0 2.845668 0.149296 -0.693265 7 1 0 3.308508 -1.937702 -0.387496 8 1 0 1.282456 -2.386671 0.975410 9 1 0 2.128952 2.180697 -0.842948 10 1 0 3.735031 0.334964 -1.292649 11 8 0 -1.521193 1.312350 -0.335607 12 16 0 -1.983366 -0.287850 -0.097586 13 8 0 -1.687959 -1.279286 -1.121452 14 6 0 -0.368551 1.893354 0.312316 15 1 0 -0.193198 2.818953 -0.268690 16 1 0 -0.666427 2.161329 1.343454 17 6 0 -0.834188 -0.649858 1.319647 18 1 0 -1.103524 -0.007379 2.173484 19 1 0 -0.966516 -1.690352 1.655874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395554 0.000000 3 C 2.418167 1.402313 0.000000 4 C 2.790032 2.431585 1.410662 0.000000 5 C 2.423700 2.811453 2.438009 1.399312 0.000000 6 C 1.400962 2.428821 2.801702 2.415310 1.395873 7 H 1.089615 2.154540 3.404819 3.879185 3.408301 8 H 2.158420 1.088163 2.164055 3.420407 3.899607 9 H 3.411624 3.900221 3.425435 2.162411 1.088778 10 H 2.160183 3.411813 3.889687 3.402807 2.156902 11 O 4.797769 4.127611 2.868020 2.393213 3.465820 12 S 4.665362 3.680144 2.649483 3.020334 4.205188 13 O 4.396320 3.581348 3.046174 3.569038 4.436374 14 C 4.270282 3.768352 2.476288 1.495373 2.532765 15 H 4.842012 4.601095 3.431937 2.192992 2.694411 16 H 4.885689 4.210176 2.853837 2.183405 3.311330 17 C 3.782637 2.523957 1.483154 2.476339 3.766573 18 H 4.534105 3.322342 2.171710 2.829242 4.190558 19 H 4.054260 2.674020 2.171231 3.426752 4.597694 6 7 8 9 10 6 C 0.000000 7 H 2.159462 0.000000 8 H 3.414564 2.482736 0.000000 9 H 2.159323 4.308131 4.988370 0.000000 10 H 1.088439 2.483190 4.308888 2.487660 0.000000 11 O 4.533220 5.821644 4.823066 3.786156 5.431308 12 S 4.885233 5.550675 4.027650 4.853910 5.875043 13 O 4.772627 5.092828 3.800855 5.159250 5.660737 14 C 3.792643 5.356071 4.635099 2.766718 4.673744 15 H 4.067190 5.907777 5.551924 2.475788 4.759168 16 H 4.531149 5.966436 4.961644 3.548926 5.445868 17 C 4.269872 4.662061 2.759565 4.633472 5.354599 18 H 4.882512 5.454429 3.576215 4.933097 5.961786 19 H 4.841023 4.744721 2.450666 5.550770 5.907642 11 12 13 14 15 11 O 0.000000 12 S 1.682527 0.000000 13 O 2.713290 1.455512 0.000000 14 C 1.444283 2.744685 3.723195 0.000000 15 H 2.009453 3.589735 4.444894 1.106820 0.000000 16 H 2.066552 3.131996 4.353978 1.106248 1.804279 17 C 2.657461 1.860163 2.661591 2.774791 3.868635 18 H 2.865601 2.451641 3.579932 2.759876 3.844614 19 H 3.645528 2.464877 2.898792 3.873714 4.963446 16 17 18 19 16 H 0.000000 17 C 2.816290 0.000000 18 H 2.362901 1.101980 0.000000 19 H 3.875965 1.101447 1.766094 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8078764 0.8573038 0.7076766 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3489300648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000493 -0.000227 -0.000047 Rot= 1.000000 0.000042 0.000074 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708162366474E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-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 0.001867488 0.000199543 0.001706843 2 6 0.000468474 -0.000655010 -0.000699665 3 6 -0.000449873 -0.001305449 -0.002180179 4 6 -0.000968009 -0.001330299 -0.002598226 5 6 0.000012710 -0.000632078 -0.000557598 6 6 0.001685026 0.000280606 0.001887847 7 1 0.000250047 0.000087803 0.000309134 8 1 0.000048420 -0.000060770 -0.000070952 9 1 -0.000009940 -0.000051446 -0.000047847 10 1 0.000224125 0.000090771 0.000345722 11 8 -0.002621103 0.000508096 0.000060298 12 16 -0.003427705 0.000432095 0.005972128 13 8 0.002617504 0.004931384 -0.000421888 14 6 -0.000343752 -0.000454484 -0.002691948 15 1 -0.000006986 -0.000131599 -0.000349343 16 1 0.000145650 0.000109099 -0.000238519 17 6 0.000239429 -0.001561197 -0.000347197 18 1 0.000218801 -0.000285710 0.000089042 19 1 0.000049691 -0.000171356 -0.000167651 ------------------------------------------------------------------- Cartesian Forces: Max 0.005972128 RMS 0.001498208 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004549506 at pt 36 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 = 0.26539 NET REACTION COORDINATE UP TO THIS POINT = 5.57114 # 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 2.612208 -1.131419 -0.174261 2 6 0 1.464367 -1.392282 0.575705 3 6 0 0.515496 -0.377683 0.765951 4 6 0 0.759230 0.911785 0.248266 5 6 0 1.940493 1.180686 -0.451654 6 6 0 2.853002 0.150359 -0.685272 7 1 0 3.321845 -1.934144 -0.372404 8 1 0 1.284803 -2.389782 0.971736 9 1 0 2.128317 2.177956 -0.846199 10 1 0 3.747520 0.339472 -1.275859 11 8 0 -1.529852 1.313708 -0.334623 12 16 0 -1.988747 -0.287219 -0.088591 13 8 0 -1.680603 -1.264087 -1.123436 14 6 0 -0.369900 1.891244 0.301104 15 1 0 -0.193579 2.812657 -0.286652 16 1 0 -0.659122 2.167155 1.332774 17 6 0 -0.832917 -0.655843 1.318218 18 1 0 -1.093467 -0.018954 2.178878 19 1 0 -0.963995 -1.698628 1.648809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395721 0.000000 3 C 2.418329 1.402126 0.000000 4 C 2.790473 2.431698 1.410720 0.000000 5 C 2.423629 2.811107 2.437559 1.399135 0.000000 6 C 1.400739 2.428602 2.801572 2.415604 1.396002 7 H 1.089593 2.154705 3.404999 3.879632 3.408310 8 H 2.158423 1.088160 2.163960 3.420524 3.899258 9 H 3.411395 3.899903 3.425130 2.162278 1.088803 10 H 2.160087 3.411752 3.889637 3.402996 2.156919 11 O 4.812590 4.137200 2.873241 2.396079 3.474865 12 S 4.678547 3.685980 2.647577 3.017028 4.210165 13 O 4.398495 3.576919 3.029579 3.545246 4.420469 14 C 4.272638 3.771138 2.479525 1.495683 2.531690 15 H 4.841571 4.601516 3.433516 2.192555 2.691620 16 H 4.883989 4.213306 2.859583 2.182621 3.303832 17 C 3.784515 2.524120 1.483439 2.477334 3.767903 18 H 4.528450 3.316429 2.171131 2.833023 4.190912 19 H 4.053953 2.672516 2.170997 3.427139 4.597657 6 7 8 9 10 6 C 0.000000 7 H 2.159364 0.000000 8 H 3.414270 2.482712 0.000000 9 H 2.159217 4.307942 4.988050 0.000000 10 H 1.088449 2.483296 4.308769 2.487258 0.000000 11 O 4.548158 5.838573 4.831635 3.793525 5.448460 12 S 4.897962 5.567343 4.032518 4.858115 5.891274 13 O 4.769299 5.102697 3.801390 5.141244 5.662081 14 C 3.793510 5.358750 4.638424 2.763982 4.674180 15 H 4.065511 5.907426 5.552885 2.471263 4.756831 16 H 4.524930 5.964595 4.967380 3.538059 5.437269 17 C 4.271994 4.664152 2.758865 4.635087 5.357266 18 H 4.879204 5.447199 3.568499 4.935321 5.958089 19 H 4.841090 4.744386 2.448104 5.551159 5.908123 11 12 13 14 15 11 O 0.000000 12 S 1.683474 0.000000 13 O 2.699996 1.456066 0.000000 14 C 1.443324 2.741939 3.701807 0.000000 15 H 2.008674 3.587630 4.419422 1.107045 0.000000 16 H 2.065612 3.132432 4.341637 1.106399 1.804424 17 C 2.663969 1.857670 2.655222 2.781467 3.874900 18 H 2.878212 2.452531 3.577759 2.774606 3.860914 19 H 3.650804 2.461860 2.896152 3.880263 4.969029 16 17 18 19 16 H 0.000000 17 C 2.828379 0.000000 18 H 2.384034 1.101929 0.000000 19 H 3.890643 1.101760 1.766081 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162034 0.8556015 0.7063763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3668264757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 0.000074 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715274924021E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.10D-09 Max=5.76D-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 0.001771109 0.000174504 0.001604267 2 6 0.000515388 -0.000556219 -0.000597667 3 6 -0.000252783 -0.001100823 -0.001803303 4 6 -0.000761195 -0.001175685 -0.002324440 5 6 0.000067187 -0.000639535 -0.000621862 6 6 0.001632239 0.000251522 0.001763624 7 1 0.000226155 0.000078448 0.000285152 8 1 0.000044801 -0.000054084 -0.000069886 9 1 -0.000012520 -0.000058586 -0.000072634 10 1 0.000207631 0.000082584 0.000326370 11 8 -0.002601190 0.000365103 0.000540745 12 16 -0.003067227 0.000218414 0.004915987 13 8 0.001858676 0.004451492 -0.000637698 14 6 -0.000298604 -0.000483059 -0.002428065 15 1 -0.000020577 -0.000137643 -0.000326908 16 1 0.000147645 0.000099849 -0.000224168 17 6 0.000308189 -0.001184165 -0.000274139 18 1 0.000189716 -0.000206219 0.000060227 19 1 0.000045361 -0.000125897 -0.000115602 ------------------------------------------------------------------- Cartesian Forces: Max 0.004915987 RMS 0.001312028 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 = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005013075 at pt 36 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 = 0.26545 NET REACTION COORDINATE UP TO THIS POINT = 5.83659 # 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 2.620708 -1.130551 -0.166621 2 6 0 1.466867 -1.394843 0.573177 3 6 0 0.514557 -0.382605 0.757757 4 6 0 0.755801 0.906322 0.237432 5 6 0 1.940862 1.177763 -0.454795 6 6 0 2.860877 0.151399 -0.676937 7 1 0 3.335525 -1.930602 -0.356675 8 1 0 1.287335 -2.392801 0.968065 9 1 0 2.127565 2.174660 -0.850901 10 1 0 3.760653 0.344020 -1.258340 11 8 0 -1.539368 1.314849 -0.331897 12 16 0 -1.994101 -0.286901 -0.080233 13 8 0 -1.674922 -1.248783 -1.126335 14 6 0 -0.371105 1.888882 0.289732 15 1 0 -0.194496 2.805585 -0.305656 16 1 0 -0.650707 2.173434 1.321899 17 6 0 -0.831288 -0.661007 1.316809 18 1 0 -1.083628 -0.028305 2.182978 19 1 0 -0.961389 -1.705444 1.643303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395887 0.000000 3 C 2.418630 1.401995 0.000000 4 C 2.791055 2.431810 1.410769 0.000000 5 C 2.423541 2.810640 2.437083 1.399009 0.000000 6 C 1.400535 2.428356 2.801557 2.416055 1.396137 7 H 1.089571 2.154889 3.405307 3.880216 3.408320 8 H 2.158395 1.088158 2.163863 3.420609 3.898789 9 H 3.411136 3.899471 3.424789 2.162148 1.088835 10 H 2.160020 3.411679 3.889700 3.403329 2.156954 11 O 4.828409 4.147172 2.878768 2.399756 3.485096 12 S 4.692086 3.692260 2.646650 3.014408 4.215385 13 O 4.403121 3.574985 3.015608 3.523174 4.406017 14 C 4.275065 3.773769 2.482559 1.496021 2.530850 15 H 4.841268 4.601747 3.434845 2.192079 2.689201 16 H 4.882025 4.216314 2.865211 2.181722 3.296093 17 C 3.786465 2.524484 1.483694 2.477989 3.768882 18 H 4.523015 3.311179 2.170479 2.835873 4.190463 19 H 4.054349 2.671717 2.170832 3.427322 4.597603 6 7 8 9 10 6 C 0.000000 7 H 2.159302 0.000000 8 H 3.413945 2.482670 0.000000 9 H 2.159073 4.307737 4.987617 0.000000 10 H 1.088453 2.483473 4.308639 2.486810 0.000000 11 O 4.564517 5.856462 4.840126 3.801978 5.467268 12 S 4.911107 5.584182 4.037520 4.862237 5.907893 13 O 4.768222 5.114865 3.803980 5.123938 5.665680 14 C 3.794602 5.361474 4.641484 2.761533 4.674885 15 H 4.064217 5.907209 5.553505 2.467251 4.755010 16 H 4.518317 5.962447 4.973099 3.527018 5.428120 17 C 4.274004 4.666343 2.758496 4.636247 5.359795 18 H 4.875502 5.440357 3.562067 4.936520 5.953852 19 H 4.841600 4.744901 2.446460 5.551387 5.909105 11 12 13 14 15 11 O 0.000000 12 S 1.683961 0.000000 13 O 2.687326 1.456511 0.000000 14 C 1.442488 2.739530 3.681050 0.000000 15 H 2.007900 3.585090 4.393527 1.107259 0.000000 16 H 2.064444 3.134316 4.330640 1.106579 1.804627 17 C 2.669011 1.855752 2.650690 2.787219 3.880098 18 H 2.887275 2.453152 3.576416 2.787055 3.874891 19 H 3.654811 2.459539 2.896302 3.885842 4.973525 16 17 18 19 16 H 0.000000 17 C 2.840193 0.000000 18 H 2.403442 1.101924 0.000000 19 H 3.904552 1.101986 1.766066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8246373 0.8534961 0.7048782 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3662951515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000522 -0.000174 -0.000075 Rot= 1.000000 0.000100 0.000074 -0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721594871576E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.04D-09 Max=5.81D-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 0.001650433 0.000164023 0.001522265 2 6 0.000541836 -0.000457244 -0.000464892 3 6 -0.000128543 -0.000930856 -0.001542249 4 6 -0.000600535 -0.001034719 -0.002102711 5 6 0.000115552 -0.000617126 -0.000649721 6 6 0.001529972 0.000224288 0.001621340 7 1 0.000203312 0.000071995 0.000266139 8 1 0.000044669 -0.000044573 -0.000057014 9 1 -0.000010366 -0.000061147 -0.000084748 10 1 0.000187009 0.000073310 0.000301872 11 8 -0.002488189 0.000298708 0.000945793 12 16 -0.002680425 0.000017942 0.004043658 13 8 0.001208633 0.003957806 -0.000782357 14 6 -0.000233097 -0.000456496 -0.002184760 15 1 -0.000028847 -0.000139391 -0.000303985 16 1 0.000152237 0.000094908 -0.000212955 17 6 0.000331426 -0.000918489 -0.000270620 18 1 0.000162912 -0.000148606 0.000035737 19 1 0.000042011 -0.000094332 -0.000080793 ------------------------------------------------------------------- Cartesian Forces: Max 0.004043658 RMS 0.001152970 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005761611 at pt 72 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 = 0.26548 NET REACTION COORDINATE UP TO THIS POINT = 6.10207 # 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 2.629542 -1.129618 -0.158476 2 6 0 1.469777 -1.397181 0.571104 3 6 0 0.514047 -0.387251 0.749819 4 6 0 0.752756 0.900944 0.226421 5 6 0 1.941492 1.174676 -0.458388 6 6 0 2.869072 0.152400 -0.668421 7 1 0 3.349454 -1.927004 -0.340187 8 1 0 1.290218 -2.395526 0.964995 9 1 0 2.126909 2.170975 -0.856688 10 1 0 3.774073 0.348479 -1.240484 11 8 0 -1.549478 1.315918 -0.327360 12 16 0 -1.999320 -0.286911 -0.072528 13 8 0 -1.671009 -1.233656 -1.130040 14 6 0 -0.372042 1.886460 0.278269 15 1 0 -0.195803 2.797911 -0.325609 16 1 0 -0.641010 2.180370 1.310857 17 6 0 -0.829414 -0.665588 1.315188 18 1 0 -1.074134 -0.035924 2.185805 19 1 0 -0.958651 -1.711180 1.638870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396041 0.000000 3 C 2.418972 1.401898 0.000000 4 C 2.791712 2.431934 1.410806 0.000000 5 C 2.423454 2.810128 2.436592 1.398923 0.000000 6 C 1.400353 2.428096 2.801566 2.416579 1.396269 7 H 1.089549 2.155075 3.405655 3.880873 3.408335 8 H 2.158356 1.088157 2.163773 3.420683 3.898272 9 H 3.410873 3.898994 3.424429 2.162037 1.088869 10 H 2.159969 3.411592 3.889779 3.403731 2.156996 11 O 4.844933 4.157409 2.884308 2.403988 3.496282 12 S 4.705731 3.698865 2.646381 3.012357 4.220797 13 O 4.410158 3.575636 3.004120 3.503019 4.393329 14 C 4.277497 3.776288 2.485412 1.496363 2.530166 15 H 4.841074 4.601853 3.435941 2.191572 2.687109 16 H 4.879700 4.219186 2.870818 2.180714 3.288003 17 C 3.788322 2.524910 1.483914 2.478447 3.769624 18 H 4.517636 3.306322 2.169748 2.838033 4.189428 19 H 4.055095 2.671326 2.170723 3.427407 4.597552 6 7 8 9 10 6 C 0.000000 7 H 2.159265 0.000000 8 H 3.413614 2.482633 0.000000 9 H 2.158911 4.307531 4.987136 0.000000 10 H 1.088453 2.483679 4.308508 2.486351 0.000000 11 O 4.581886 5.875053 4.848595 3.811448 5.487252 12 S 4.924361 5.600976 4.042743 4.866404 5.924518 13 O 4.769337 5.129293 3.808934 5.107878 5.671355 14 C 3.795789 5.364190 4.644363 2.759318 4.675711 15 H 4.063215 5.907105 5.553892 2.463755 4.753592 16 H 4.511195 5.959889 4.978764 3.515639 5.418314 17 C 4.275817 4.668445 2.758289 4.637132 5.362079 18 H 4.871442 5.433686 3.556439 4.936988 5.949146 19 H 4.842312 4.745842 2.445373 5.551543 5.910292 11 12 13 14 15 11 O 0.000000 12 S 1.684150 0.000000 13 O 2.675705 1.456862 0.000000 14 C 1.441755 2.737633 3.661390 0.000000 15 H 2.007172 3.582297 4.367709 1.107462 0.000000 16 H 2.063091 3.137872 4.321395 1.106781 1.804879 17 C 2.672606 1.854139 2.647664 2.792372 3.884522 18 H 2.892996 2.453372 3.575703 2.797711 3.887067 19 H 3.657658 2.457726 2.898680 3.890804 4.977250 16 17 18 19 16 H 0.000000 17 C 2.852191 0.000000 18 H 2.421795 1.101971 0.000000 19 H 3.918246 1.102150 1.766057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8330236 0.8510772 0.7032035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3484847693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000539 -0.000146 -0.000082 Rot= 1.000000 0.000127 0.000075 -0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727236012884E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=7.97D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001522852 0.000161552 0.001450958 2 6 0.000555416 -0.000361595 -0.000325497 3 6 -0.000048154 -0.000787017 -0.001346795 4 6 -0.000473637 -0.000906742 -0.001909681 5 6 0.000154829 -0.000580192 -0.000653646 6 6 0.001402400 0.000198054 0.001467751 7 1 0.000182034 0.000067736 0.000250362 8 1 0.000045919 -0.000034271 -0.000039155 9 1 -0.000006218 -0.000060865 -0.000089188 10 1 0.000165093 0.000063856 0.000273874 11 8 -0.002319800 0.000270665 0.001268578 12 16 -0.002320567 -0.000128045 0.003306021 13 8 0.000672510 0.003474957 -0.000862789 14 6 -0.000165509 -0.000404990 -0.001964154 15 1 -0.000034458 -0.000139288 -0.000281025 16 1 0.000156095 0.000091470 -0.000205006 17 6 0.000332378 -0.000741628 -0.000296968 18 1 0.000139001 -0.000110175 0.000016627 19 1 0.000039817 -0.000073482 -0.000060266 ------------------------------------------------------------------- Cartesian Forces: Max 0.003474957 RMS 0.001017202 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006817898 at pt 72 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 = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 6.36757 # 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 2.638613 -1.128580 -0.149815 2 6 0 1.473088 -1.399230 0.569630 3 6 0 0.513868 -0.391613 0.742045 4 6 0 0.750068 0.895691 0.215268 5 6 0 1.942378 1.171493 -0.462365 6 6 0 2.877410 0.153349 -0.659885 7 1 0 3.363560 -1.923293 -0.322884 8 1 0 1.293560 -2.397817 0.962918 9 1 0 2.126460 2.167018 -0.863302 10 1 0 3.787483 0.352755 -1.222673 11 8 0 -1.559951 1.317002 -0.321036 12 16 0 -2.004360 -0.287194 -0.065505 13 8 0 -1.668861 -1.218933 -1.134405 14 6 0 -0.372646 1.884099 0.266772 15 1 0 -0.197414 2.789745 -0.346414 16 1 0 -0.630013 2.188061 1.299640 17 6 0 -0.827372 -0.669822 1.313200 18 1 0 -1.065082 -0.042388 2.187481 19 1 0 -0.955741 -1.716233 1.634979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396173 0.000000 3 C 2.419312 1.401828 0.000000 4 C 2.792411 2.432076 1.410828 0.000000 5 C 2.423379 2.809602 2.436092 1.398877 0.000000 6 C 1.400192 2.427824 2.801557 2.417136 1.396394 7 H 1.089528 2.155251 3.406004 3.881574 3.408359 8 H 2.158310 1.088155 2.163691 3.420754 3.897739 9 H 3.410620 3.898502 3.424060 2.161953 1.088902 10 H 2.159926 3.411484 3.889826 3.404165 2.157037 11 O 4.861906 4.167797 2.889677 2.408592 3.508199 12 S 4.719347 3.705761 2.646605 3.010801 4.226347 13 O 4.419493 3.578839 2.994968 3.484892 4.382559 14 C 4.279889 3.778717 2.488102 1.496692 2.529581 15 H 4.840968 4.601872 3.436816 2.191039 2.685311 16 H 4.876981 4.221920 2.876473 2.179612 3.279522 17 C 3.789976 2.525282 1.484097 2.478831 3.770223 18 H 4.512219 3.301632 2.168947 2.839787 4.188080 19 H 4.055886 2.671081 2.170646 3.427465 4.597490 6 7 8 9 10 6 C 0.000000 7 H 2.159249 0.000000 8 H 3.413285 2.482611 0.000000 9 H 2.158742 4.307332 4.986634 0.000000 10 H 1.088451 2.483893 4.308375 2.485899 0.000000 11 O 4.599900 5.894105 4.857051 3.821807 5.507973 12 S 4.937514 5.617618 4.048291 4.870659 5.940876 13 O 4.772516 5.145868 3.816343 5.093391 5.678881 14 C 3.796979 5.366857 4.647113 2.757289 4.676551 15 H 4.062436 5.907099 5.554112 2.460763 4.752489 16 H 4.503532 5.956882 4.984355 3.503842 5.407835 17 C 4.277392 4.670318 2.758082 4.637882 5.364065 18 H 4.867140 5.427026 3.551168 4.937074 5.944129 19 H 4.843014 4.746838 2.444500 5.551668 5.911435 11 12 13 14 15 11 O 0.000000 12 S 1.684114 0.000000 13 O 2.665407 1.457135 0.000000 14 C 1.441115 2.736314 3.643114 0.000000 15 H 2.006520 3.579318 4.342302 1.107655 0.000000 16 H 2.061582 3.143142 4.314092 1.106999 1.805175 17 C 2.674859 1.852710 2.645826 2.797195 3.888415 18 H 2.895772 2.453186 3.575435 2.807124 3.898006 19 H 3.659451 2.456298 2.902643 3.895431 4.980444 16 17 18 19 16 H 0.000000 17 C 2.864722 0.000000 18 H 2.439765 1.102065 0.000000 19 H 3.932183 1.102269 1.766061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8412479 0.8484133 0.7013734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3144651128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 0.000076 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732293606615E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-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 0.001397946 0.000163726 0.001382838 2 6 0.000561216 -0.000273326 -0.000193188 3 6 0.000006077 -0.000666318 -0.001188033 4 6 -0.000373009 -0.000793416 -0.001732055 5 6 0.000182132 -0.000538236 -0.000642420 6 6 0.001265804 0.000174154 0.001310757 7 1 0.000162513 0.000065041 0.000236141 8 1 0.000047577 -0.000024379 -0.000020511 9 1 -0.000002098 -0.000059046 -0.000089372 10 1 0.000143802 0.000055061 0.000244180 11 8 -0.002119960 0.000260836 0.001505951 12 16 -0.002007332 -0.000212199 0.002683176 13 8 0.000246058 0.003022315 -0.000891131 14 6 -0.000106012 -0.000347113 -0.001766097 15 1 -0.000038579 -0.000138600 -0.000258093 16 1 0.000157464 0.000087918 -0.000199805 17 6 0.000320486 -0.000629411 -0.000334463 18 1 0.000117879 -0.000086507 0.000002611 19 1 0.000038039 -0.000060501 -0.000050486 ------------------------------------------------------------------- Cartesian Forces: Max 0.003022315 RMS 0.000901836 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008163196 at pt 72 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 = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 6.63307 # 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 2.647852 -1.127403 -0.140659 2 6 0 1.476799 -1.400948 0.568845 3 6 0 0.513962 -0.395699 0.734420 4 6 0 0.747711 0.890579 0.204047 5 6 0 1.943486 1.168254 -0.466666 6 6 0 2.885750 0.154247 -0.651473 7 1 0 3.377783 -1.919418 -0.304792 8 1 0 1.297439 -2.399592 0.962059 9 1 0 2.126231 2.162862 -0.870568 10 1 0 3.800643 0.356801 -1.205239 11 8 0 -1.570576 1.318148 -0.313045 12 16 0 -2.009214 -0.287664 -0.059174 13 8 0 -1.668405 -1.204770 -1.139274 14 6 0 -0.372894 1.881856 0.255287 15 1 0 -0.199271 2.781153 -0.367948 16 1 0 -0.617814 2.196520 1.288220 17 6 0 -0.825223 -0.673917 1.310750 18 1 0 -1.056548 -0.048253 2.188173 19 1 0 -0.952660 -1.720965 1.631130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396277 0.000000 3 C 2.419636 1.401782 0.000000 4 C 2.793137 2.432229 1.410831 0.000000 5 C 2.423315 2.809071 2.435589 1.398870 0.000000 6 C 1.400054 2.427540 2.801520 2.417707 1.396505 7 H 1.089507 2.155411 3.406339 3.882303 3.408391 8 H 2.158256 1.088153 2.163618 3.420820 3.897199 9 H 3.410381 3.898001 3.423686 2.161901 1.088934 10 H 2.159889 3.411350 3.889833 3.404615 2.157076 11 O 4.879096 4.178242 2.894781 2.413432 3.520611 12 S 4.732871 3.712963 2.647240 3.009680 4.231972 13 O 4.430947 3.584475 2.987985 3.468806 4.373717 14 C 4.282210 3.781069 2.490650 1.497001 2.529043 15 H 4.840929 4.601822 3.437486 2.190485 2.683766 16 H 4.873883 4.224532 2.882223 2.178433 3.270659 17 C 3.791371 2.525530 1.484244 2.479226 3.770750 18 H 4.506729 3.296945 2.168091 2.841392 4.186676 19 H 4.056506 2.670792 2.170576 3.427534 4.597390 6 7 8 9 10 6 C 0.000000 7 H 2.159252 0.000000 8 H 3.412962 2.482601 0.000000 9 H 2.158566 4.307144 4.986121 0.000000 10 H 1.088446 2.484107 4.308238 2.485461 0.000000 11 O 4.618229 5.913388 4.865490 3.832852 5.529032 12 S 4.950432 5.634065 4.054271 4.874971 5.956781 13 O 4.777573 5.164406 3.826151 5.080591 5.688000 14 C 3.798106 5.369446 4.649768 2.755383 4.677322 15 H 4.061820 5.907172 5.554204 2.458225 4.751616 16 H 4.495358 5.953438 4.989872 3.491601 5.396727 17 C 4.278726 4.671885 2.757759 4.638593 5.365745 18 H 4.862746 5.420279 3.545900 4.937104 5.938991 19 H 4.843561 4.747622 2.443591 5.551772 5.912359 11 12 13 14 15 11 O 0.000000 12 S 1.683890 0.000000 13 O 2.656565 1.457344 0.000000 14 C 1.440559 2.735552 3.626349 0.000000 15 H 2.005960 3.576154 4.317509 1.107837 0.000000 16 H 2.059938 3.150021 4.308740 1.107226 1.805510 17 C 2.675927 1.851409 2.644878 2.801889 3.891961 18 H 2.896095 2.452643 3.575445 2.815803 3.908224 19 H 3.660307 2.455155 2.907558 3.899922 4.983270 16 17 18 19 16 H 0.000000 17 C 2.878009 0.000000 18 H 2.457927 1.102197 0.000000 19 H 3.946694 1.102358 1.766085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8492346 0.8455602 0.6994116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2655748627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000569 -0.000110 -0.000098 Rot= 1.000000 0.000171 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736847637259E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=7.67D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.35D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001280105 0.000168841 0.001313569 2 6 0.000561432 -0.000195549 -0.000075389 3 6 0.000044115 -0.000567418 -0.001051173 4 6 -0.000293937 -0.000695767 -0.001564310 5 6 0.000196333 -0.000496235 -0.000621667 6 6 0.001129957 0.000153872 0.001157287 7 1 0.000144811 0.000063430 0.000222410 8 1 0.000049180 -0.000015487 -0.000003397 9 1 0.000000938 -0.000056494 -0.000087288 10 1 0.000124165 0.000047433 0.000214464 11 8 -0.001904015 0.000257919 0.001659703 12 16 -0.001743507 -0.000243514 0.002164649 13 8 -0.000081083 0.002613551 -0.000881399 14 6 -0.000058884 -0.000292896 -0.001589057 15 1 -0.000041671 -0.000137752 -0.000235220 16 1 0.000155677 0.000083447 -0.000196444 17 6 0.000300853 -0.000561213 -0.000371954 18 1 0.000099439 -0.000073177 -0.000007028 19 1 0.000036092 -0.000052991 -0.000047757 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613551 RMS 0.000803849 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009768815 at pt 72 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 = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 6.89860 # 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 2.657210 -1.126058 -0.131058 2 6 0 1.480906 -1.402317 0.568791 3 6 0 0.514288 -0.399539 0.726962 4 6 0 0.745652 0.885604 0.192854 5 6 0 1.944758 1.164983 -0.471242 6 6 0 2.893985 0.155103 -0.643298 7 1 0 3.392076 -1.915329 -0.285988 8 1 0 1.301905 -2.400823 0.962519 9 1 0 2.126164 2.158555 -0.878366 10 1 0 3.813378 0.360615 -1.188445 11 8 0 -1.581159 1.319373 -0.303586 12 16 0 -2.013895 -0.288229 -0.053510 13 8 0 -1.669510 -1.191246 -1.144506 14 6 0 -0.372803 1.879746 0.243849 15 1 0 -0.201332 2.772176 -0.390066 16 1 0 -0.604591 2.205687 1.276563 17 6 0 -0.823021 -0.678045 1.307794 18 1 0 -1.048572 -0.053990 2.188061 19 1 0 -0.949437 -1.725673 1.626920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396352 0.000000 3 C 2.419947 1.401760 0.000000 4 C 2.793878 2.432387 1.410813 0.000000 5 C 2.423258 2.808532 2.435091 1.398904 0.000000 6 C 1.399938 2.427243 2.801464 2.418288 1.396600 7 H 1.089486 2.155551 3.406663 3.883049 3.408426 8 H 2.158191 1.088153 2.163553 3.420877 3.896652 9 H 3.410156 3.897490 3.423313 2.161881 1.088965 10 H 2.159858 3.411192 3.889809 3.405076 2.157111 11 O 4.896291 4.188661 2.899584 2.418400 3.533275 12 S 4.746282 3.720496 2.648251 3.008933 4.237601 13 O 4.444303 3.592361 2.982979 3.454685 4.366696 14 C 4.284435 3.783353 2.493084 1.497284 2.528503 15 H 4.840927 4.601708 3.437970 2.189915 2.682417 16 H 4.870449 4.227048 2.888106 2.177201 3.261453 17 C 3.792495 2.525624 1.484360 2.479683 3.771250 18 H 4.501162 3.292154 2.167198 2.843049 4.185429 19 H 4.056837 2.670349 2.170494 3.427629 4.597232 6 7 8 9 10 6 C 0.000000 7 H 2.159272 0.000000 8 H 3.412642 2.482598 0.000000 9 H 2.158385 4.306968 4.985598 0.000000 10 H 1.088441 2.484319 4.308095 2.485041 0.000000 11 O 4.636576 5.932678 4.873903 3.844325 5.550065 12 S 4.963031 5.650312 4.060776 4.879265 5.972117 13 O 4.784282 5.184689 3.838220 5.069432 5.698444 14 C 3.799121 5.371930 4.652354 2.753531 4.677962 15 H 4.061303 5.907293 5.554199 2.456055 4.750888 16 H 4.486736 5.949596 4.995327 3.478932 5.385073 17 C 4.279840 4.673121 2.757261 4.639320 5.367143 18 H 4.858402 5.413396 3.540384 4.937335 5.933907 19 H 4.843873 4.748044 2.442498 5.551847 5.912976 11 12 13 14 15 11 O 0.000000 12 S 1.683503 0.000000 13 O 2.649181 1.457502 0.000000 14 C 1.440079 2.735273 3.611090 0.000000 15 H 2.005501 3.572776 4.293418 1.108008 0.000000 16 H 2.058181 3.158299 4.305204 1.107458 1.805874 17 C 2.676005 1.850213 2.644559 2.806594 3.895286 18 H 2.894492 2.451808 3.575601 2.824174 3.918133 19 H 3.660360 2.454214 2.912888 3.904412 4.985834 16 17 18 19 16 H 0.000000 17 C 2.892162 0.000000 18 H 2.476709 1.102356 0.000000 19 H 3.961977 1.102427 1.766135 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8569430 0.8425649 0.6973444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2035151609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000577 -0.000102 -0.000110 Rot= 1.000000 0.000186 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.740963607682E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-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 0.001170493 0.000175573 0.001241435 2 6 0.000556648 -0.000129829 0.000024177 3 6 0.000071231 -0.000488221 -0.000929215 4 6 -0.000232758 -0.000613538 -0.001405151 5 6 0.000198548 -0.000456336 -0.000594810 6 6 0.001000158 0.000137827 0.001012429 7 1 0.000128838 0.000062551 0.000208669 8 1 0.000050440 -0.000007844 0.000011082 9 1 0.000002580 -0.000053671 -0.000083973 10 1 0.000106591 0.000041139 0.000186029 11 8 -0.001682675 0.000255345 0.001736665 12 16 -0.001523702 -0.000237034 0.001741282 13 8 -0.000322619 0.002256135 -0.000846611 14 6 -0.000024891 -0.000246819 -0.001430856 15 1 -0.000043910 -0.000136695 -0.000212554 16 1 0.000150764 0.000077809 -0.000193928 17 6 0.000276926 -0.000520913 -0.000402549 18 1 0.000083587 -0.000066506 -0.000013163 19 1 0.000033750 -0.000048974 -0.000048959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002256135 RMS 0.000720059 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 = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011596093 at pt 72 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 = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 7.16416 # 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 2.666646 -1.124518 -0.121070 2 6 0 1.485402 -1.403342 0.569471 3 6 0 0.514813 -0.403178 0.719705 4 6 0 0.743853 0.880745 0.181777 5 6 0 1.946129 1.161690 -0.476047 6 6 0 2.902038 0.155940 -0.635442 7 1 0 3.406404 -1.910980 -0.266579 8 1 0 1.306982 -2.401518 0.964301 9 1 0 2.126169 2.154127 -0.886614 10 1 0 3.825570 0.364223 -1.172469 11 8 0 -1.591530 1.320674 -0.292908 12 16 0 -2.018425 -0.288808 -0.048461 13 8 0 -1.672018 -1.178363 -1.149983 14 6 0 -0.372408 1.877751 0.232481 15 1 0 -0.203564 2.762835 -0.412621 16 1 0 -0.590564 2.215463 1.264633 17 6 0 -0.820806 -0.682336 1.304332 18 1 0 -1.041160 -0.059966 2.187327 19 1 0 -0.946121 -1.730581 1.622066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396398 0.000000 3 C 2.420252 1.401763 0.000000 4 C 2.794625 2.432541 1.410775 0.000000 5 C 2.423201 2.807982 2.434605 1.398975 0.000000 6 C 1.399843 2.426938 2.801407 2.418874 1.396676 7 H 1.089466 2.155672 3.406981 3.883803 3.408458 8 H 2.158112 1.088155 2.163497 3.420922 3.896096 9 H 3.409939 3.896966 3.422943 2.161888 1.088995 10 H 2.159836 3.411015 3.889774 3.405548 2.157141 11 O 4.913304 4.198984 2.904088 2.423401 3.545962 12 S 4.759578 3.728382 2.649614 3.008495 4.243167 13 O 4.459324 3.602283 2.979744 3.442375 4.361310 14 C 4.286545 3.785576 2.495433 1.497541 2.527917 15 H 4.840932 4.601537 3.438294 2.189331 2.681206 16 H 4.866730 4.229495 2.894147 2.175940 3.251955 17 C 3.793365 2.525563 1.484451 2.480223 3.771752 18 H 4.495531 3.287193 2.166279 2.844898 4.184484 19 H 4.056837 2.669710 2.170387 3.427749 4.597001 6 7 8 9 10 6 C 0.000000 7 H 2.159306 0.000000 8 H 3.412327 2.482593 0.000000 9 H 2.158196 4.306801 4.985063 0.000000 10 H 1.088435 2.484529 4.307946 2.484639 0.000000 11 O 4.654684 5.951774 4.882279 3.855959 5.570762 12 S 4.975270 5.666373 4.067870 4.883451 5.986829 13 O 4.792401 5.206486 3.852369 5.059752 5.709952 14 C 3.799989 5.374287 4.654895 2.751662 4.678425 15 H 4.060827 5.907431 5.554116 2.454150 4.750224 16 H 4.477743 5.945409 5.000739 3.465871 5.372968 17 C 4.280771 4.674038 2.756572 4.640089 5.368299 18 H 4.854220 5.406361 3.534463 4.937945 5.929016 19 H 4.843927 4.748052 2.441164 5.551882 5.913262 11 12 13 14 15 11 O 0.000000 12 S 1.682981 0.000000 13 O 2.643150 1.457620 0.000000 14 C 1.439662 2.735376 3.597225 0.000000 15 H 2.005146 3.569154 4.270024 1.108169 0.000000 16 H 2.056335 3.167708 4.303251 1.107691 1.806258 17 C 2.675301 1.849109 2.644668 2.811400 3.898476 18 H 2.891477 2.450748 3.575813 2.832561 3.928041 19 H 3.659758 2.453407 2.918240 3.908983 4.988199 16 17 18 19 16 H 0.000000 17 C 2.907202 0.000000 18 H 2.496393 1.102534 0.000000 19 H 3.978120 1.102486 1.766213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8643622 0.8394672 0.6951994 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1302644999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000581 -0.000100 -0.000124 Rot= 1.000000 0.000198 0.000075 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744693547862E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001068685 0.000182793 0.001166160 2 6 0.000546569 -0.000076219 0.000104347 3 6 0.000090418 -0.000425796 -0.000818958 4 6 -0.000186034 -0.000544927 -0.001255033 5 6 0.000191242 -0.000419190 -0.000563807 6 6 0.000879173 0.000125678 0.000879397 7 1 0.000114397 0.000062097 0.000194764 8 1 0.000051140 -0.000001478 0.000022532 9 1 0.000002984 -0.000050799 -0.000079937 10 1 0.000091109 0.000036092 0.000159761 11 8 -0.001464193 0.000249612 0.001747649 12 16 -0.001339692 -0.000208006 0.001402291 13 8 -0.000493246 0.001951600 -0.000797011 14 6 -0.000002791 -0.000209970 -0.001289151 15 1 -0.000045397 -0.000135227 -0.000190343 16 1 0.000143166 0.000071085 -0.000191429 17 6 0.000251246 -0.000496688 -0.000422732 18 1 0.000070171 -0.000063759 -0.000016682 19 1 0.000031055 -0.000046899 -0.000051819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001951600 RMS 0.000647433 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 = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013598080 at pt 72 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 7.42974 # 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 2.676133 -1.122762 -0.110759 2 6 0 1.490269 -1.404041 0.570855 3 6 0 0.515513 -0.406668 0.712676 4 6 0 0.742271 0.875972 0.170887 5 6 0 1.947532 1.158383 -0.481044 6 6 0 2.909858 0.156780 -0.627949 7 1 0 3.420741 -1.906331 -0.246674 8 1 0 1.312671 -2.401709 0.967346 9 1 0 2.126152 2.149598 -0.895246 10 1 0 3.837153 0.367672 -1.157409 11 8 0 -1.601553 1.322029 -0.281275 12 16 0 -2.022828 -0.289341 -0.043949 13 8 0 -1.675763 -1.166063 -1.155624 14 6 0 -0.371759 1.875839 0.221192 15 1 0 -0.205943 2.753144 -0.435478 16 1 0 -0.575956 2.225724 1.252392 17 6 0 -0.818608 -0.686879 1.300393 18 1 0 -1.034289 -0.066442 2.186135 19 1 0 -0.942762 -1.735844 1.616396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396419 0.000000 3 C 2.420561 1.401791 0.000000 4 C 2.795368 2.432680 1.410716 0.000000 5 C 2.423137 2.807418 2.434139 1.399080 0.000000 6 C 1.399765 2.426628 2.801364 2.419465 1.396732 7 H 1.089447 2.155776 3.407300 3.884554 3.408481 8 H 2.158019 1.088159 2.163448 3.420949 3.895528 9 H 3.409727 3.896427 3.422582 2.161918 1.089025 10 H 2.159823 3.410824 3.889745 3.406029 2.157165 11 O 4.929977 4.209151 2.908316 2.428360 3.558468 12 S 4.772765 3.736628 2.651305 3.008302 4.248613 13 O 4.475781 3.614017 2.978072 3.431679 4.357335 14 C 4.288524 3.787747 2.497728 1.497774 2.527249 15 H 4.840914 4.601307 3.438483 2.188736 2.680074 16 H 4.862779 4.231899 2.900359 2.174674 3.242223 17 C 3.794016 2.525364 1.484523 2.480853 3.772273 18 H 4.489851 3.282026 2.165345 2.847022 4.183934 19 H 4.056517 2.668874 2.170249 3.427887 4.596694 6 7 8 9 10 6 C 0.000000 7 H 2.159351 0.000000 8 H 3.412015 2.482580 0.000000 9 H 2.158000 4.306642 4.984516 0.000000 10 H 1.088429 2.484738 4.307791 2.484253 0.000000 11 O 4.672346 5.970506 4.890602 3.867508 5.590880 12 S 4.987131 5.682270 4.075582 4.887450 6.000903 13 O 4.801695 5.229583 3.868405 5.051333 5.722289 14 C 3.800686 5.376500 4.657410 2.749715 4.678680 15 H 4.060341 5.907553 5.553973 2.452411 4.749557 16 H 4.468457 5.940931 5.006126 3.452467 5.360506 17 C 4.281556 4.674672 2.755705 4.640910 5.369262 18 H 4.850278 5.399170 3.528050 4.939042 5.924415 19 H 4.843737 4.747657 2.439594 5.551867 5.913235 11 12 13 14 15 11 O 0.000000 12 S 1.682353 0.000000 13 O 2.638294 1.457709 0.000000 14 C 1.439296 2.735751 3.584580 0.000000 15 H 2.004893 3.565260 4.247253 1.108320 0.000000 16 H 2.054422 3.177970 4.302596 1.107921 1.806650 17 C 2.674021 1.848090 2.645061 2.816358 3.901585 18 H 2.887517 2.449524 3.576032 2.841198 3.938157 19 H 3.658654 2.452684 2.923360 3.913680 4.990401 16 17 18 19 16 H 0.000000 17 C 2.923088 0.000000 18 H 2.517136 1.102724 0.000000 19 H 3.995130 1.102542 1.766319 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715030 0.8362999 0.6930030 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0478991854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000206 0.000074 -0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748077940897E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-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 0.000973547 0.000189300 0.001088252 2 6 0.000530967 -0.000033772 0.000165534 3 6 0.000103489 -0.000376534 -0.000718912 4 6 -0.000150583 -0.000487426 -0.001114701 5 6 0.000177628 -0.000384758 -0.000529810 6 6 0.000768235 0.000116673 0.000759782 7 1 0.000101229 0.000061794 0.000180705 8 1 0.000051125 0.000003693 0.000030978 9 1 0.000002518 -0.000047974 -0.000075413 10 1 0.000077577 0.000032070 0.000136150 11 8 -0.001255030 0.000239504 0.001705810 12 16 -0.001183392 -0.000168966 0.001135216 13 8 -0.000606863 0.001696581 -0.000739735 14 6 0.000009535 -0.000181556 -0.001161744 15 1 -0.000046235 -0.000133184 -0.000168861 16 1 0.000133526 0.000063545 -0.000188417 17 6 0.000225601 -0.000480307 -0.000431553 18 1 0.000058954 -0.000063052 -0.000018389 19 1 0.000028170 -0.000045632 -0.000054890 ------------------------------------------------------------------- Cartesian Forces: Max 0.001705810 RMS 0.000583389 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015738542 at pt 72 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 7.69534 # 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 2.685644 -1.120777 -0.100182 2 6 0 1.495480 -1.404441 0.572897 3 6 0 0.516366 -0.410055 0.705898 4 6 0 0.740868 0.871254 0.160236 5 6 0 1.948916 1.155063 -0.486195 6 6 0 2.917416 0.157646 -0.620838 7 1 0 3.435065 -1.901351 -0.226379 8 1 0 1.318948 -2.401441 0.971554 9 1 0 2.126032 2.144982 -0.904206 10 1 0 3.848104 0.371008 -1.143296 11 8 0 -1.611129 1.323412 -0.268940 12 16 0 -2.027124 -0.289789 -0.039884 13 8 0 -1.680584 -1.154249 -1.161369 14 6 0 -0.370907 1.873971 0.209977 15 1 0 -0.208455 2.743108 -0.458529 16 1 0 -0.560972 2.236353 1.239806 17 6 0 -0.816445 -0.691734 1.296024 18 1 0 -1.027915 -0.073589 2.184626 19 1 0 -0.939397 -1.741558 1.609830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420880 1.401841 0.000000 4 C 2.796097 2.432800 1.410638 0.000000 5 C 2.423061 2.806838 2.433696 1.399214 0.000000 6 C 1.399703 2.426318 2.801349 2.420056 1.396769 7 H 1.089428 2.155864 3.407625 3.885293 3.408491 8 H 2.157910 1.088164 2.163407 3.420957 3.894947 9 H 3.409516 3.895873 3.422232 2.161966 1.089056 10 H 2.159821 3.410627 3.889738 3.406517 2.157184 11 O 4.946190 4.219110 2.912293 2.433213 3.570638 12 S 4.785850 3.745222 2.653298 3.008296 4.253902 13 O 4.493460 3.627349 2.977767 3.422387 4.354543 14 C 4.290364 3.789868 2.499993 1.497986 2.526473 15 H 4.840851 4.601022 3.438560 2.188133 2.678974 16 H 4.858643 4.234282 2.906749 2.173420 3.232306 17 C 3.794483 2.525047 1.484580 2.481566 3.772822 18 H 4.484135 3.276639 2.164405 2.849469 4.183825 19 H 4.055913 2.667865 2.170078 3.428031 4.596312 6 7 8 9 10 6 C 0.000000 7 H 2.159405 0.000000 8 H 3.411707 2.482556 0.000000 9 H 2.157797 4.306486 4.983957 0.000000 10 H 1.088424 2.484946 4.307633 2.483884 0.000000 11 O 4.689409 5.988738 4.898848 3.878777 5.610240 12 S 4.998618 5.698018 4.083905 4.891203 6.014356 13 O 4.811949 5.253782 3.886135 5.043945 5.735253 14 C 3.801197 5.378558 4.659910 2.747646 4.678708 15 H 4.059807 5.907634 5.553782 2.450758 4.748836 16 H 4.458946 5.936211 5.011506 3.438768 5.347770 17 C 4.282234 4.675064 2.754684 4.641782 5.370077 18 H 4.846621 5.391831 3.521108 4.940680 5.920160 19 H 4.843332 4.746905 2.437819 5.551794 5.912935 11 12 13 14 15 11 O 0.000000 12 S 1.681647 0.000000 13 O 2.634399 1.457776 0.000000 14 C 1.438967 2.736301 3.572948 0.000000 15 H 2.004738 3.561079 4.224990 1.108463 0.000000 16 H 2.052463 3.188824 4.302947 1.108148 1.807045 17 C 2.672349 1.847147 2.645645 2.821497 3.904645 18 H 2.883008 2.448184 3.576239 2.850243 3.948616 19 H 3.657191 2.452007 2.928111 3.918522 4.992456 16 17 18 19 16 H 0.000000 17 C 2.939749 0.000000 18 H 2.539006 1.102922 0.000000 19 H 4.012967 1.102597 1.766451 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8783897 0.8330898 0.6907785 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9584077437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000576 -0.000109 -0.000154 Rot= 1.000000 0.000212 0.000073 -0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751148256485E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-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 0.000883970 0.000194114 0.001008418 2 6 0.000509765 -0.000001003 0.000209182 3 6 0.000111733 -0.000337001 -0.000628299 4 6 -0.000123528 -0.000438304 -0.000984776 5 6 0.000160709 -0.000352667 -0.000493457 6 6 0.000667770 0.000109756 0.000653998 7 1 0.000089085 0.000061403 0.000166562 8 1 0.000050307 0.000007800 0.000036663 9 1 0.000001591 -0.000045223 -0.000070505 10 1 0.000065796 0.000028819 0.000115375 11 8 -0.001059964 0.000225319 0.001624937 12 16 -0.001048084 -0.000128741 0.000926904 13 8 -0.000675560 0.001484544 -0.000679169 14 6 0.000014398 -0.000159890 -0.001046750 15 1 -0.000046536 -0.000130523 -0.000148344 16 1 0.000122538 0.000055517 -0.000184677 17 6 0.000201088 -0.000466346 -0.000429755 18 1 0.000049647 -0.000063158 -0.000018944 19 1 0.000025275 -0.000044415 -0.000057364 ------------------------------------------------------------------- Cartesian Forces: Max 0.001624937 RMS 0.000525932 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018006897 at pt 72 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 7.96096 # 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 2.695158 -1.118559 -0.089395 2 6 0 1.501001 -1.404571 0.575536 3 6 0 0.517354 -0.413380 0.699379 4 6 0 0.739611 0.866565 0.149854 5 6 0 1.950243 1.151733 -0.491464 6 6 0 2.924703 0.158556 -0.614100 7 1 0 3.449352 -1.896026 -0.205792 8 1 0 1.325770 -2.400762 0.976803 9 1 0 2.125757 2.140288 -0.913440 10 1 0 3.858433 0.374276 -1.130112 11 8 0 -1.620190 1.324793 -0.256123 12 16 0 -2.031329 -0.290134 -0.036177 13 8 0 -1.686336 -1.142814 -1.167183 14 6 0 -0.369904 1.872110 0.198823 15 1 0 -0.211094 2.732726 -0.481701 16 1 0 -0.545786 2.247250 1.226839 17 6 0 -0.814325 -0.696932 1.291281 18 1 0 -1.021985 -0.081504 2.182912 19 1 0 -0.936052 -1.747774 1.602350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421213 1.401912 0.000000 4 C 2.796805 2.432895 1.410544 0.000000 5 C 2.422970 2.806243 2.433281 1.399371 0.000000 6 C 1.399653 2.426011 2.801369 2.420646 1.396786 7 H 1.089409 2.155940 3.407960 3.886012 3.408485 8 H 2.157788 1.088172 2.163374 3.420943 3.894355 9 H 3.409303 3.895305 3.421895 2.162028 1.089087 10 H 2.159828 3.410428 3.889762 3.407010 2.157197 11 O 4.961854 4.228820 2.916046 2.437919 3.582363 12 S 4.798833 3.754134 2.655564 3.008433 4.259012 13 O 4.512173 3.642074 2.978654 3.414295 4.352729 14 C 4.292059 3.791944 2.502248 1.498179 2.525573 15 H 4.840723 4.600679 3.438542 2.187524 2.677874 16 H 4.854365 4.236665 2.913319 2.172195 3.222248 17 C 3.794800 2.524634 1.484627 2.482356 3.773404 18 H 4.478394 3.271028 2.163464 2.852259 4.184173 19 H 4.055071 2.666714 2.169874 3.428171 4.595857 6 7 8 9 10 6 C 0.000000 7 H 2.159463 0.000000 8 H 3.411403 2.482518 0.000000 9 H 2.157587 4.306332 4.983386 0.000000 10 H 1.088419 2.485152 4.307472 2.483528 0.000000 11 O 4.705774 6.006368 4.906989 3.889629 5.628734 12 S 5.009748 5.713627 4.092798 4.894682 6.027225 13 O 4.822981 5.278910 3.905367 5.037380 5.748687 14 C 3.801518 5.380453 4.662402 2.745427 4.678505 15 H 4.059199 5.907650 5.553547 2.449133 4.748029 16 H 4.449268 5.931298 5.016897 3.424818 5.334829 17 C 4.282834 4.675254 2.753532 4.642703 5.370782 18 H 4.843268 5.384353 3.513632 4.942877 5.916278 19 H 4.842744 4.745854 2.435886 5.551657 5.912405 11 12 13 14 15 11 O 0.000000 12 S 1.680893 0.000000 13 O 2.631252 1.457827 0.000000 14 C 1.438662 2.736943 3.562125 0.000000 15 H 2.004673 3.556604 4.203098 1.108600 0.000000 16 H 2.050475 3.200057 4.304036 1.108369 1.807434 17 C 2.670440 1.846274 2.646367 2.826827 3.907673 18 H 2.878266 2.446765 3.576434 2.859795 3.959495 19 H 3.655493 2.451350 2.932442 3.923515 4.994368 16 17 18 19 16 H 0.000000 17 C 2.957105 0.000000 18 H 2.562017 1.103123 0.000000 19 H 4.031566 1.102656 1.766605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8850530 0.8298580 0.6885446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8635661528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000568 -0.000117 -0.000170 Rot= 1.000000 0.000216 0.000072 -0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753929478604E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=7.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000798931 0.000196344 0.000927549 2 6 0.000483396 0.000023618 0.000237148 3 6 0.000116011 -0.000304075 -0.000546657 4 6 -0.000102640 -0.000395262 -0.000865447 5 6 0.000143131 -0.000322536 -0.000455251 6 6 0.000577617 0.000104169 0.000561615 7 1 0.000077775 0.000060731 0.000152430 8 1 0.000048668 0.000010977 0.000039934 9 1 0.000000557 -0.000042529 -0.000065263 10 1 0.000055572 0.000026107 0.000097400 11 8 -0.000882110 0.000208182 0.001518032 12 16 -0.000928689 -0.000092650 0.000764725 13 8 -0.000709259 0.001307571 -0.000617689 14 6 0.000013922 -0.000143070 -0.000942650 15 1 -0.000046434 -0.000127331 -0.000128951 16 1 0.000110837 0.000047319 -0.000180254 17 6 0.000178271 -0.000451450 -0.000418963 18 1 0.000041942 -0.000063316 -0.000018847 19 1 0.000022502 -0.000042797 -0.000058860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518032 RMS 0.000473631 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 = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020431695 at pt 72 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 8.22659 # 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 2.704650 -1.116109 -0.078448 2 6 0 1.506788 -1.404461 0.578704 3 6 0 0.518459 -0.416671 0.693121 4 6 0 0.738472 0.861887 0.139758 5 6 0 1.951495 1.148397 -0.496814 6 6 0 2.931721 0.159524 -0.607712 7 1 0 3.463575 -1.890352 -0.185006 8 1 0 1.333074 -2.399718 0.982960 9 1 0 2.125302 2.135530 -0.922887 10 1 0 3.868171 0.377510 -1.117800 11 8 0 -1.628704 1.326143 -0.243002 12 16 0 -2.035458 -0.290371 -0.032748 13 8 0 -1.692890 -1.131654 -1.173039 14 6 0 -0.368791 1.870225 0.187703 15 1 0 -0.213861 2.721989 -0.504958 16 1 0 -0.530532 2.258342 1.213455 17 6 0 -0.812252 -0.702481 1.286214 18 1 0 -1.016447 -0.090231 2.181079 19 1 0 -0.932744 -1.754505 1.593978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396377 0.000000 3 C 2.421562 1.402004 0.000000 4 C 2.797488 2.432964 1.410435 0.000000 5 C 2.422861 2.805634 2.432895 1.399549 0.000000 6 C 1.399615 2.425709 2.801428 2.421232 1.396785 7 H 1.089391 2.156004 3.408306 3.886705 3.408460 8 H 2.157651 1.088180 2.163349 3.420907 3.893750 9 H 3.409087 3.894723 3.421572 2.162100 1.089118 10 H 2.159845 3.410231 3.889824 3.407505 2.157205 11 O 4.976910 4.238244 2.919595 2.442450 3.593584 12 S 4.811710 3.763320 2.658069 3.008678 4.263943 13 O 4.531747 3.658000 2.980573 3.407222 4.351719 14 C 4.293608 3.793975 2.504507 1.498358 2.524545 15 H 4.840518 4.600276 3.438440 2.186910 2.676757 16 H 4.849983 4.239070 2.920073 2.171010 3.212081 17 C 3.794995 2.524142 1.484667 2.483214 3.774021 18 H 4.472634 3.265199 2.162526 2.855392 4.184972 19 H 4.054034 2.665451 2.169638 3.428297 4.595333 6 7 8 9 10 6 C 0.000000 7 H 2.159523 0.000000 8 H 3.411104 2.482464 0.000000 9 H 2.157370 4.306177 4.982805 0.000000 10 H 1.088415 2.485358 4.307308 2.483186 0.000000 11 O 4.721386 6.023330 4.914993 3.899989 5.646309 12 S 5.020543 5.729091 4.102197 4.897884 6.039556 13 O 4.834641 5.304805 3.925911 5.031467 5.762467 14 C 3.801652 5.382181 4.664889 2.743046 4.678075 15 H 4.058506 5.907587 5.553268 2.447506 4.747119 16 H 4.439469 5.926234 5.022318 3.410645 5.321736 17 C 4.283379 4.675277 2.752272 4.643668 5.371407 18 H 4.840224 5.376745 3.505634 4.945625 5.912773 19 H 4.842007 4.744560 2.433839 5.551452 5.911684 11 12 13 14 15 11 O 0.000000 12 S 1.680111 0.000000 13 O 2.628660 1.457866 0.000000 14 C 1.438372 2.737618 3.551920 0.000000 15 H 2.004692 3.551832 4.181438 1.108731 0.000000 16 H 2.048474 3.211505 4.305636 1.108585 1.807814 17 C 2.668410 1.845461 2.647194 2.832348 3.910672 18 H 2.873525 2.445295 3.576624 2.869912 3.970834 19 H 3.653662 2.450694 2.936349 3.928653 4.996130 16 17 18 19 16 H 0.000000 17 C 2.975085 0.000000 18 H 2.586157 1.103326 0.000000 19 H 4.050866 1.102720 1.766777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8915243 0.8266216 0.6863158 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7648870041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000559 -0.000127 -0.000186 Rot= 1.000000 0.000219 0.000070 -0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756442184115E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=7.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-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 0.000717935 0.000195643 0.000846346 2 6 0.000452225 0.000041595 0.000251586 3 6 0.000117072 -0.000275667 -0.000473558 4 6 -0.000086033 -0.000356298 -0.000756760 5 6 0.000126446 -0.000293905 -0.000415531 6 6 0.000497416 0.000099013 0.000481792 7 1 0.000067171 0.000059639 0.000138414 8 1 0.000046251 0.000013349 0.000041163 9 1 -0.000000331 -0.000039858 -0.000059733 10 1 0.000046723 0.000023757 0.000082059 11 8 -0.000722988 0.000189511 0.001396355 12 16 -0.000821594 -0.000063204 0.000637544 13 8 -0.000715797 0.001157767 -0.000556481 14 6 0.000009807 -0.000129344 -0.000848277 15 1 -0.000046065 -0.000123794 -0.000110749 16 1 0.000098956 0.000039202 -0.000175372 17 6 0.000157324 -0.000433769 -0.000401084 18 1 0.000035552 -0.000063080 -0.000018450 19 1 0.000019928 -0.000040558 -0.000059264 ------------------------------------------------------------------- Cartesian Forces: Max 0.001396355 RMS 0.000425508 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023079889 at pt 72 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.49224 # 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 2.714097 -1.113437 -0.067389 2 6 0 1.512796 -1.404136 0.582326 3 6 0 0.519665 -0.419946 0.687115 4 6 0 0.737433 0.857211 0.129952 5 6 0 1.952670 1.145060 -0.502205 6 6 0 2.938483 0.160558 -0.601640 7 1 0 3.477697 -1.884343 -0.164107 8 1 0 1.340786 -2.398352 0.989885 9 1 0 2.124673 2.130721 -0.932480 10 1 0 3.877366 0.380739 -1.106277 11 8 0 -1.636662 1.327440 -0.229706 12 16 0 -2.039518 -0.290507 -0.029528 13 8 0 -1.700128 -1.120683 -1.178914 14 6 0 -0.367605 1.868295 0.176584 15 1 0 -0.216764 2.710880 -0.528302 16 1 0 -0.515307 2.269594 1.199606 17 6 0 -0.810225 -0.708374 1.280871 18 1 0 -1.011252 -0.099773 2.179187 19 1 0 -0.929476 -1.761737 1.584761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396338 0.000000 3 C 2.421929 1.402113 0.000000 4 C 2.798142 2.433006 1.410313 0.000000 5 C 2.422735 2.805013 2.432536 1.399743 0.000000 6 C 1.399585 2.425413 2.801528 2.421812 1.396768 7 H 1.089373 2.156060 3.408664 3.887368 3.408416 8 H 2.157503 1.088190 2.163331 3.420849 3.893136 9 H 3.408865 3.894129 3.421263 2.162180 1.089150 10 H 2.159871 3.410036 3.889924 3.408000 2.157208 11 O 4.991326 4.247352 2.922956 2.446794 3.604279 12 S 4.824469 3.772727 2.660780 3.009011 4.268704 13 O 4.552024 3.674941 2.983384 3.401014 4.351374 14 C 4.295013 3.795963 2.506778 1.498524 2.523390 15 H 4.840226 4.599808 3.438261 2.186294 2.675615 16 H 4.845537 4.241524 2.927019 2.169872 3.201819 17 C 3.795092 2.523584 1.484703 2.484133 3.774674 18 H 4.466861 3.259163 2.161596 2.858860 4.186204 19 H 4.052841 2.664103 2.169374 3.428403 4.594743 6 7 8 9 10 6 C 0.000000 7 H 2.159585 0.000000 8 H 3.410808 2.482396 0.000000 9 H 2.157147 4.306020 4.982215 0.000000 10 H 1.088411 2.485561 4.307143 2.482856 0.000000 11 O 4.736233 6.039580 4.922818 3.909833 5.662961 12 S 5.031030 5.744395 4.112015 4.900832 6.051402 13 O 4.846807 5.331311 3.947567 5.026078 5.776502 14 C 3.801607 5.383744 4.667369 2.740500 4.677428 15 H 4.057722 5.907432 5.552937 2.445869 4.746105 16 H 4.429581 5.921063 5.027801 3.396259 5.308526 17 C 4.283889 4.675161 2.750917 4.644675 5.371978 18 H 4.837477 5.369020 3.497140 4.948899 5.909632 19 H 4.841144 4.743073 2.431716 5.551176 5.910805 11 12 13 14 15 11 O 0.000000 12 S 1.679321 0.000000 13 O 2.626468 1.457898 0.000000 14 C 1.438090 2.738284 3.542172 0.000000 15 H 2.004788 3.546763 4.159873 1.108858 0.000000 16 H 2.046466 3.223059 4.307568 1.108797 1.808183 17 C 2.666343 1.844701 2.648107 2.838060 3.913643 18 H 2.868944 2.443794 3.576821 2.880623 3.982647 19 H 3.651770 2.450029 2.939856 3.933929 4.997729 16 17 18 19 16 H 0.000000 17 C 2.993639 0.000000 18 H 2.611406 1.103530 0.000000 19 H 4.070812 1.102790 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978333 0.8233949 0.6841023 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6636269290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 0.000069 -0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758704036618E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-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 0.000640535 0.000191690 0.000765705 2 6 0.000417181 0.000054087 0.000254512 3 6 0.000115374 -0.000250018 -0.000408583 4 6 -0.000072574 -0.000320185 -0.000658325 5 6 0.000111835 -0.000266517 -0.000374795 6 6 0.000426451 0.000094015 0.000413351 7 1 0.000057205 0.000058041 0.000124621 8 1 0.000043146 0.000015012 0.000040713 9 1 -0.000000923 -0.000037172 -0.000053970 10 1 0.000039086 0.000021648 0.000069115 11 8 -0.000582773 0.000170639 0.001268896 12 16 -0.000724333 -0.000041017 0.000536231 13 8 -0.000701269 0.001028266 -0.000496133 14 6 0.000003320 -0.000117302 -0.000762725 15 1 -0.000045567 -0.000120166 -0.000093714 16 1 0.000087287 0.000031332 -0.000170366 17 6 0.000138208 -0.000412498 -0.000377946 18 1 0.000030226 -0.000062219 -0.000017982 19 1 0.000017583 -0.000037636 -0.000058605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001268896 RMS 0.000380912 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 = 0.000000045 at pt 72 Maximum DWI gradient std dev = 0.026072018 at pt 71 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.75789 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.723471 -1.110561 -0.056265 2 6 0 1.518972 -1.403622 0.586327 3 6 0 0.520955 -0.423212 0.681346 4 6 0 0.736479 0.852534 0.120429 5 6 0 1.953776 1.141732 -0.507594 6 6 0 2.945011 0.161664 -0.595839 7 1 0 3.491676 -1.878025 -0.143182 8 1 0 1.348818 -2.396707 0.997436 9 1 0 2.123898 2.125880 -0.942142 10 1 0 3.886074 0.383980 -1.095444 11 8 0 -1.644076 1.328669 -0.216318 12 16 0 -2.043513 -0.290554 -0.026463 13 8 0 -1.707942 -1.109836 -1.184787 14 6 0 -0.366374 1.866306 0.165421 15 1 0 -0.219820 2.699369 -0.551777 16 1 0 -0.500170 2.281005 1.185231 17 6 0 -0.808242 -0.714592 1.275294 18 1 0 -1.006356 -0.110103 2.177275 19 1 0 -0.926248 -1.769440 1.574762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396290 0.000000 3 C 2.422312 1.402238 0.000000 4 C 2.798767 2.433022 1.410179 0.000000 5 C 2.422592 2.804380 2.432202 1.399951 0.000000 6 C 1.399563 2.425123 2.801665 2.422386 1.396734 7 H 1.089356 2.156108 3.409034 3.888001 3.408353 8 H 2.157343 1.088201 2.163320 3.420770 3.892511 9 H 3.408638 3.893524 3.420966 2.162267 1.089183 10 H 2.159905 3.409845 3.890060 3.408495 2.157205 11 O 5.005090 4.256117 2.926132 2.450948 3.614461 12 S 4.837090 3.782292 2.663661 3.009416 4.273319 13 O 4.572854 3.692714 2.986953 3.395539 4.351590 14 C 4.296280 3.797910 2.509069 1.498681 2.522113 15 H 4.839841 4.599262 3.438001 2.185674 2.674454 16 H 4.841063 4.244066 2.934176 2.168787 3.191466 17 C 3.795108 2.522968 1.484736 2.485108 3.775364 18 H 4.461079 3.252936 2.160676 2.862649 4.187839 19 H 4.051521 2.662692 2.169083 3.428483 4.594091 6 7 8 9 10 6 C 0.000000 7 H 2.159647 0.000000 8 H 3.410516 2.482314 0.000000 9 H 2.156918 4.305858 4.981616 0.000000 10 H 1.088407 2.485763 4.306976 2.482536 0.000000 11 O 4.750332 6.055096 4.930420 3.919183 5.678721 12 S 5.041236 5.759515 4.122155 4.903564 6.062815 13 O 4.859377 5.358273 3.970128 5.021128 5.790724 14 C 3.801393 5.385147 4.669841 2.737796 4.676579 15 H 4.056851 5.907173 5.552538 2.444236 4.744994 16 H 4.419625 5.915831 5.033390 3.381643 5.295217 17 C 4.284375 4.674928 2.749478 4.645723 5.372511 18 H 4.835010 5.361191 3.488183 4.952663 5.906834 19 H 4.840177 4.741432 2.429546 5.550830 5.909794 11 12 13 14 15 11 O 0.000000 12 S 1.678535 0.000000 13 O 2.624560 1.457924 0.000000 14 C 1.437811 2.738916 3.532745 0.000000 15 H 2.004958 3.541391 4.138266 1.108983 0.000000 16 H 2.044457 3.234661 4.309699 1.109004 1.808541 17 C 2.664289 1.843983 2.649090 2.843958 3.916574 18 H 2.864618 2.442277 3.577031 2.891942 3.994934 19 H 3.649866 2.449348 2.942997 3.939334 4.999146 16 17 18 19 16 H 0.000000 17 C 3.012743 0.000000 18 H 2.637759 1.103732 0.000000 19 H 4.091379 1.102865 1.767156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9040060 0.8201905 0.6819110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5608305538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000538 -0.000148 -0.000218 Rot= 1.000000 0.000222 0.000068 -0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760730793262E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-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 0.000566639 0.000184553 0.000686386 2 6 0.000379133 0.000062083 0.000247956 3 6 0.000111361 -0.000226158 -0.000351204 4 6 -0.000061424 -0.000286029 -0.000569653 5 6 0.000099656 -0.000240165 -0.000333541 6 6 0.000363957 0.000088916 0.000355036 7 1 0.000047857 0.000055899 0.000111164 8 1 0.000039474 0.000016043 0.000038922 9 1 -0.000001161 -0.000034439 -0.000048058 10 1 0.000032505 0.000019704 0.000058300 11 8 -0.000460579 0.000152654 0.001142273 12 16 -0.000635259 -0.000025593 0.000453769 13 8 -0.000670457 0.000913711 -0.000437053 14 6 -0.000004716 -0.000105929 -0.000685273 15 1 -0.000045075 -0.000116740 -0.000077726 16 1 0.000076090 0.000023769 -0.000165626 17 6 0.000120771 -0.000387561 -0.000351117 18 1 0.000025762 -0.000060644 -0.000017572 19 1 0.000015466 -0.000034076 -0.000056984 ------------------------------------------------------------------- Cartesian Forces: Max 0.001142273 RMS 0.000339414 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029586387 at pt 71 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 9.02355 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.732742 -1.107502 -0.045121 2 6 0 1.525261 -1.402943 0.590624 3 6 0 0.522311 -0.426470 0.675792 4 6 0 0.735601 0.847860 0.111179 5 6 0 1.954835 1.138426 -0.512933 6 6 0 2.951326 0.162844 -0.590259 7 1 0 3.505465 -1.871437 -0.122317 8 1 0 1.357073 -2.394824 1.005465 9 1 0 2.123022 2.121030 -0.951785 10 1 0 3.894360 0.387248 -1.085188 11 8 0 -1.650971 1.329816 -0.202877 12 16 0 -2.047447 -0.290529 -0.023510 13 8 0 -1.716231 -1.099066 -1.190633 14 6 0 -0.365123 1.864252 0.154156 15 1 0 -0.223053 2.687408 -0.575467 16 1 0 -0.485152 2.292614 1.170248 17 6 0 -0.806304 -0.721105 1.269519 18 1 0 -1.001721 -0.121173 2.175367 19 1 0 -0.923057 -1.777568 1.564049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396234 0.000000 3 C 2.422711 1.402378 0.000000 4 C 2.799365 2.433012 1.410035 0.000000 5 C 2.422432 2.803735 2.431891 1.400170 0.000000 6 C 1.399547 2.424838 2.801837 2.422953 1.396687 7 H 1.089338 2.156149 3.409416 3.888605 3.408271 8 H 2.157173 1.088213 2.163315 3.420669 3.891877 9 H 3.408404 3.892909 3.420679 2.162358 1.089215 10 H 2.159947 3.409657 3.890232 3.408990 2.157197 11 O 5.018202 4.264513 2.929122 2.454921 3.624169 12 S 4.849549 3.791948 2.666676 3.009888 4.277816 13 O 4.594086 3.711130 2.991153 3.390681 4.352283 14 C 4.297418 3.799819 2.511384 1.498830 2.520722 15 H 4.839352 4.598624 3.437652 2.185048 2.673285 16 H 4.836605 4.246747 2.941578 2.167758 3.181004 17 C 3.795054 2.522300 1.484769 2.486136 3.776094 18 H 4.455292 3.246534 2.159769 2.866737 4.189841 19 H 4.050097 2.661233 2.168768 3.428535 4.593380 6 7 8 9 10 6 C 0.000000 7 H 2.159708 0.000000 8 H 3.410226 2.482220 0.000000 9 H 2.156684 4.305690 4.981009 0.000000 10 H 1.088404 2.485965 4.306806 2.482224 0.000000 11 O 4.763720 6.069872 4.937749 3.928092 5.693646 12 S 5.051186 5.774415 4.132506 4.906132 6.073846 13 O 4.872263 5.385533 3.993373 5.016566 5.805082 14 C 3.801023 5.386396 4.672303 2.734942 4.675543 15 H 4.055900 5.906798 5.552047 2.442635 4.743800 16 H 4.409612 5.910589 5.039149 3.366754 5.281811 17 C 4.284848 4.674594 2.747956 4.646814 5.373019 18 H 4.832797 5.353270 3.478803 4.956871 5.904347 19 H 4.839121 4.739668 2.427348 5.550414 5.908671 11 12 13 14 15 11 O 0.000000 12 S 1.677762 0.000000 13 O 2.622859 1.457949 0.000000 14 C 1.437533 2.739501 3.523522 0.000000 15 H 2.005201 3.535701 4.116479 1.109107 0.000000 16 H 2.042446 3.246298 4.311938 1.109208 1.808889 17 C 2.662272 1.843300 2.650126 2.850044 3.919454 18 H 2.860584 2.440755 3.577256 2.903870 4.007685 19 H 3.647975 2.448649 2.945805 3.944863 5.000355 16 17 18 19 16 H 0.000000 17 C 3.032408 0.000000 18 H 2.665234 1.103933 0.000000 19 H 4.112568 1.102947 1.767355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9100647 0.8170202 0.6797468 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4573914733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000527 -0.000158 -0.000236 Rot= 1.000000 0.000223 0.000067 -0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762536999695E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-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 0.000496303 0.000174461 0.000609162 2 6 0.000339111 0.000066367 0.000233862 3 6 0.000105418 -0.000203514 -0.000300803 4 6 -0.000052090 -0.000253341 -0.000490100 5 6 0.000089868 -0.000214772 -0.000292357 6 6 0.000309075 0.000083672 0.000305538 7 1 0.000039141 0.000053218 0.000098155 8 1 0.000035384 0.000016504 0.000036107 9 1 -0.000001056 -0.000031635 -0.000042095 10 1 0.000026832 0.000017889 0.000049334 11 8 -0.000354799 0.000136355 0.001020893 12 16 -0.000553330 -0.000015908 0.000385096 13 8 -0.000627223 0.000810354 -0.000379704 14 6 -0.000013829 -0.000094588 -0.000615280 15 1 -0.000044717 -0.000113819 -0.000062581 16 1 0.000065502 0.000016473 -0.000161555 17 6 0.000104859 -0.000359360 -0.000321863 18 1 0.000021998 -0.000058365 -0.000017274 19 1 0.000013556 -0.000029991 -0.000054537 ------------------------------------------------------------------- Cartesian Forces: Max 0.001020893 RMS 0.000300746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.033893640 at pt 95 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 9.28922 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.741878 -1.104288 -0.034004 2 6 0 1.531601 -1.402125 0.595135 3 6 0 0.523711 -0.429715 0.670428 4 6 0 0.734789 0.843198 0.102186 5 6 0 1.955871 1.135155 -0.518173 6 6 0 2.957454 0.164099 -0.584846 7 1 0 3.519008 -1.864628 -0.101598 8 1 0 1.365449 -2.392745 1.013824 9 1 0 2.122103 2.116202 -0.961315 10 1 0 3.902286 0.390556 -1.075385 11 8 0 -1.657382 1.330875 -0.189389 12 16 0 -2.051319 -0.290448 -0.020635 13 8 0 -1.724890 -1.088346 -1.196427 14 6 0 -0.363871 1.862134 0.142721 15 1 0 -0.226497 2.674930 -0.599495 16 1 0 -0.470259 2.304492 1.154547 17 6 0 -0.804410 -0.727881 1.263578 18 1 0 -0.997313 -0.132918 2.173476 19 1 0 -0.919898 -1.786066 1.552701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396170 0.000000 3 C 2.423125 1.402531 0.000000 4 C 2.799938 2.432979 1.409880 0.000000 5 C 2.422257 2.803079 2.431599 1.400402 0.000000 6 C 1.399538 2.424555 2.802040 2.423515 1.396625 7 H 1.089320 2.156185 3.409810 3.889181 3.408171 8 H 2.156994 1.088226 2.163315 3.420548 3.891233 9 H 3.408164 3.892282 3.420399 2.162455 1.089248 10 H 2.159995 3.409470 3.890433 3.409486 2.157184 11 O 5.030670 4.272514 2.931915 2.458724 3.633456 12 S 4.861816 3.801621 2.669784 3.010422 4.282227 13 O 4.615571 3.729998 2.995855 3.386338 4.353388 14 C 4.298438 3.801695 2.513732 1.498975 2.519223 15 H 4.838751 4.597872 3.437199 2.184415 2.672124 16 H 4.832210 4.249635 2.949277 2.166791 3.170402 17 C 3.794939 2.521581 1.484802 2.487219 3.776863 18 H 4.449503 3.239978 2.158879 2.871101 4.192169 19 H 4.048587 2.659736 2.168434 3.428559 4.592614 6 7 8 9 10 6 C 0.000000 7 H 2.159770 0.000000 8 H 3.409938 2.482115 0.000000 9 H 2.156443 4.305516 4.980393 0.000000 10 H 1.088402 2.486164 4.306634 2.481919 0.000000 11 O 4.776448 6.083910 4.944752 3.936637 5.707810 12 S 5.060905 5.789054 4.142954 4.908594 6.084544 13 O 4.885386 5.412923 4.017071 5.012361 5.819528 14 C 3.800510 5.387504 4.674758 2.731943 4.674336 15 H 4.054877 5.906293 5.551434 2.441108 4.742539 16 H 4.399543 5.905397 5.045162 3.351516 5.268291 17 C 4.285315 4.674168 2.746350 4.647950 5.373512 18 H 4.830811 5.345272 3.469042 4.961472 5.902134 19 H 4.837986 4.737802 2.425131 5.549932 5.907451 11 12 13 14 15 11 O 0.000000 12 S 1.677007 0.000000 13 O 2.621319 1.457972 0.000000 14 C 1.437255 2.740032 3.514402 0.000000 15 H 2.005518 3.529663 4.094356 1.109232 0.000000 16 H 2.040430 3.257993 4.314224 1.109410 1.809229 17 C 2.660291 1.842643 2.651197 2.856322 3.922264 18 H 2.856835 2.439235 3.577493 2.916410 4.020888 19 H 3.646104 2.447932 2.948310 3.950515 5.001324 16 17 18 19 16 H 0.000000 17 C 3.052676 0.000000 18 H 2.693876 1.104132 0.000000 19 H 4.134412 1.103034 1.767555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9160282 0.8138961 0.6776134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3541172860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 0.000066 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764136532574E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-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 0.000429740 0.000161806 0.000534793 2 6 0.000298202 0.000067596 0.000214119 3 6 0.000097931 -0.000181837 -0.000256689 4 6 -0.000044281 -0.000221889 -0.000418977 5 6 0.000082110 -0.000190355 -0.000251886 6 6 0.000260950 0.000078320 0.000263560 7 1 0.000031096 0.000050031 0.000085704 8 1 0.000031036 0.000016450 0.000032566 9 1 -0.000000668 -0.000028757 -0.000036198 10 1 0.000021932 0.000016185 0.000041941 11 8 -0.000263421 0.000122284 0.000907342 12 16 -0.000477922 -0.000010771 0.000326758 13 8 -0.000574839 0.000715880 -0.000324696 14 6 -0.000023795 -0.000082955 -0.000552117 15 1 -0.000044608 -0.000111706 -0.000047984 16 1 0.000055561 0.000009306 -0.000158542 17 6 0.000090337 -0.000328604 -0.000291193 18 1 0.000018810 -0.000055453 -0.000017093 19 1 0.000011828 -0.000025531 -0.000051409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907342 RMS 0.000264776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039321625 at pt 72 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 9.55489 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.750841 -1.100952 -0.022963 2 6 0 1.537933 -1.401193 0.599774 3 6 0 0.525136 -0.432937 0.665227 4 6 0 0.734039 0.838561 0.093435 5 6 0 1.956915 1.131940 -0.523257 6 6 0 2.963418 0.165431 -0.579542 7 1 0 3.532247 -1.857655 -0.081117 8 1 0 1.373839 -2.390515 1.022362 9 1 0 2.121205 2.111430 -0.970627 10 1 0 3.909915 0.393912 -1.065910 11 8 0 -1.663345 1.331839 -0.175830 12 16 0 -2.055126 -0.290330 -0.017814 13 8 0 -1.733815 -1.077657 -1.202143 14 6 0 -0.362639 1.859953 0.131033 15 1 0 -0.230196 2.661843 -0.624020 16 1 0 -0.455484 2.316743 1.137987 17 6 0 -0.802561 -0.734881 1.257503 18 1 0 -0.993104 -0.145265 2.171607 19 1 0 -0.916766 -1.794875 1.540799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396099 0.000000 3 C 2.423553 1.402697 0.000000 4 C 2.800491 2.432925 1.409715 0.000000 5 C 2.422069 2.802411 2.431321 1.400645 0.000000 6 C 1.399534 2.424274 2.802269 2.424074 1.396552 7 H 1.089301 2.156214 3.410214 3.889733 3.408055 8 H 2.156806 1.088240 2.163320 3.420407 3.890579 9 H 3.407918 3.891643 3.420125 2.162557 1.089280 10 H 2.160048 3.409282 3.890661 3.409983 2.157166 11 O 5.042507 4.280094 2.934495 2.462372 3.642382 12 S 4.873854 3.811234 2.672945 3.011015 4.286583 13 O 4.637148 3.749121 3.000931 3.382412 4.354846 14 C 4.299352 3.803546 2.516119 1.499118 2.517623 15 H 4.838024 4.596979 3.436619 2.183769 2.670995 16 H 4.827936 4.252814 2.957340 2.165889 3.159614 17 C 3.794768 2.520811 1.484837 2.488356 3.777676 18 H 4.443715 3.233289 2.158007 2.875715 4.194777 19 H 4.047002 2.658207 2.168084 3.428558 4.591799 6 7 8 9 10 6 C 0.000000 7 H 2.159831 0.000000 8 H 3.409651 2.482001 0.000000 9 H 2.156196 4.305334 4.979766 0.000000 10 H 1.088399 2.486364 4.306460 2.481618 0.000000 11 O 4.788573 6.097214 4.951371 3.944906 5.721291 12 S 5.070409 5.803383 4.153378 4.911013 6.094949 13 O 4.898663 5.440266 4.040982 5.008498 5.834017 14 C 3.799865 5.388483 4.677211 2.728805 4.672971 15 H 4.053792 5.905640 5.550660 2.439709 4.741234 16 H 4.389413 5.900323 5.051542 3.335826 5.254632 17 C 4.285778 4.673658 2.744655 4.649135 5.373997 18 H 4.829019 5.337213 3.458950 4.966410 5.900155 19 H 4.836784 4.735850 2.422899 5.549392 5.906147 11 12 13 14 15 11 O 0.000000 12 S 1.676274 0.000000 13 O 2.619915 1.457999 0.000000 14 C 1.436978 2.740509 3.505287 0.000000 15 H 2.005916 3.523234 4.071726 1.109357 0.000000 16 H 2.038401 3.269795 4.316513 1.109610 1.809563 17 C 2.658332 1.842004 2.652279 2.862801 3.924980 18 H 2.853335 2.437724 3.577736 2.929561 4.034528 19 H 3.644247 2.447201 2.950542 3.956295 5.002015 16 17 18 19 16 H 0.000000 17 C 3.073623 0.000000 18 H 2.723764 1.104328 0.000000 19 H 4.156975 1.103126 1.767756 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9219119 0.8108307 0.6755142 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2517910975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000502 -0.000175 -0.000277 Rot= 1.000000 0.000226 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765543079813E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-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 0.000367309 0.000147134 0.000464021 2 6 0.000257500 0.000066362 0.000190587 3 6 0.000089309 -0.000161123 -0.000218141 4 6 -0.000037813 -0.000191598 -0.000355629 5 6 0.000075818 -0.000167008 -0.000212816 6 6 0.000218804 0.000072897 0.000227867 7 1 0.000023786 0.000046398 0.000073927 8 1 0.000026602 0.000015939 0.000028581 9 1 -0.000000083 -0.000025815 -0.000030493 10 1 0.000017680 0.000014586 0.000035856 11 8 -0.000184283 0.000110783 0.000802844 12 16 -0.000408710 -0.000009026 0.000276466 13 8 -0.000516241 0.000629116 -0.000272733 14 6 -0.000034545 -0.000070940 -0.000495123 15 1 -0.000044844 -0.000110687 -0.000033572 16 1 0.000046235 0.000002052 -0.000156942 17 6 0.000077117 -0.000296186 -0.000259940 18 1 0.000016101 -0.000052018 -0.000017005 19 1 0.000010256 -0.000020867 -0.000047755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802844 RMS 0.000231484 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 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 43 Maximum DWI gradient std dev = 0.046446989 at pt 95 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 9.82056 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.759592 -1.097529 -0.012048 2 6 0 1.544191 -1.400173 0.604458 3 6 0 0.526562 -0.436126 0.660164 4 6 0 0.733342 0.833964 0.084911 5 6 0 1.957994 1.128800 -0.528129 6 6 0 2.969239 0.166839 -0.574293 7 1 0 3.545115 -1.850587 -0.060972 8 1 0 1.382137 -2.388180 1.030930 9 1 0 2.120396 2.106753 -0.979611 10 1 0 3.917302 0.397326 -1.056641 11 8 0 -1.668898 1.332707 -0.162159 12 16 0 -2.058864 -0.290193 -0.015025 13 8 0 -1.742893 -1.066987 -1.207754 14 6 0 -0.361446 1.857713 0.118998 15 1 0 -0.234209 2.648030 -0.649225 16 1 0 -0.440815 2.329493 1.120397 17 6 0 -0.800758 -0.742065 1.251326 18 1 0 -0.989070 -0.158131 2.169765 19 1 0 -0.913658 -1.803932 1.528433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396020 0.000000 3 C 2.423994 1.402875 0.000000 4 C 2.801028 2.432853 1.409540 0.000000 5 C 2.421867 2.801730 2.431055 1.400899 0.000000 6 C 1.399534 2.423992 2.802520 2.424632 1.396466 7 H 1.089282 2.156238 3.410629 3.890264 3.407922 8 H 2.156610 1.088255 2.163328 3.420248 3.889913 9 H 3.407664 3.890991 3.419854 2.162664 1.089313 10 H 2.160106 3.409092 3.890910 3.410483 2.157144 11 O 5.053722 4.287222 2.936841 2.465877 3.651008 12 S 4.885624 3.820709 2.676117 3.011666 4.290916 13 O 4.658650 3.768295 3.006248 3.378807 4.356596 14 C 4.300176 3.805384 2.518555 1.499262 2.515927 15 H 4.837154 4.595909 3.435883 2.183105 2.669921 16 H 4.823849 4.256389 2.965853 2.165060 3.148584 17 C 3.794545 2.519987 1.484874 2.489550 3.778533 18 H 4.437933 3.226494 2.157155 2.880551 4.197619 19 H 4.045350 2.656647 2.167722 3.428537 4.590942 6 7 8 9 10 6 C 0.000000 7 H 2.159893 0.000000 8 H 3.409363 2.481880 0.000000 9 H 2.155942 4.305143 4.979129 0.000000 10 H 1.088397 2.486562 4.306281 2.481320 0.000000 11 O 4.800148 6.109789 4.957548 3.952989 5.734167 12 S 5.079712 5.817346 4.163659 4.913449 6.105097 13 O 4.912004 5.467372 4.064858 5.004964 5.848491 14 C 3.799101 5.389350 4.679670 2.725528 4.671461 15 H 4.052654 5.904819 5.549677 2.438503 4.739905 16 H 4.379214 5.895450 5.058419 3.319555 5.240797 17 C 4.286242 4.673068 2.742864 4.650375 5.374479 18 H 4.827387 5.329111 3.448577 4.971624 5.898365 19 H 4.835523 4.733818 2.420646 5.548804 5.904771 11 12 13 14 15 11 O 0.000000 12 S 1.675567 0.000000 13 O 2.618639 1.458029 0.000000 14 C 1.436702 2.740928 3.496074 0.000000 15 H 2.006401 3.516352 4.048386 1.109486 0.000000 16 H 2.036350 3.281771 4.318769 1.109809 1.809894 17 C 2.656367 1.841375 2.653350 2.869496 3.927572 18 H 2.850023 2.436228 3.577975 2.943328 4.048588 19 H 3.642388 2.446460 2.952531 3.962208 5.002381 16 17 18 19 16 H 0.000000 17 C 3.095346 0.000000 18 H 2.755001 1.104522 0.000000 19 H 4.180344 1.103221 1.767953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9277273 0.8078378 0.6734539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1512272022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000489 -0.000182 -0.000302 Rot= 1.000000 0.000229 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766770586318E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.51D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-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 0.000309415 0.000131014 0.000397678 2 6 0.000218218 0.000063196 0.000165027 3 6 0.000079914 -0.000141383 -0.000184485 4 6 -0.000032635 -0.000162595 -0.000299421 5 6 0.000070479 -0.000144934 -0.000175916 6 6 0.000181906 0.000067556 0.000197285 7 1 0.000017285 0.000042404 0.000062942 8 1 0.000022252 0.000015038 0.000024416 9 1 0.000000596 -0.000022844 -0.000025109 10 1 0.000013974 0.000013088 0.000030831 11 8 -0.000115275 0.000102110 0.000707732 12 16 -0.000345608 -0.000009623 0.000232788 13 8 -0.000454182 0.000549644 -0.000224628 14 6 -0.000046049 -0.000058606 -0.000443609 15 1 -0.000045503 -0.000111016 -0.000018919 16 1 0.000037447 -0.000005573 -0.000157065 17 6 0.000065152 -0.000263101 -0.000228845 18 1 0.000013792 -0.000048197 -0.000016968 19 1 0.000008822 -0.000016178 -0.000043735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707732 RMS 0.000200966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 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 47 Maximum DWI gradient std dev = 0.055948593 at pt 95 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 10.08623 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.768088 -1.094061 -0.001314 2 6 0 1.550314 -1.399093 0.609105 3 6 0 0.527967 -0.439267 0.655220 4 6 0 0.732693 0.829423 0.076605 5 6 0 1.959135 1.125761 -0.532728 6 6 0 2.974929 0.168322 -0.569046 7 1 0 3.557542 -1.843498 -0.041269 8 1 0 1.390237 -2.385789 1.039383 9 1 0 2.119737 2.102216 -0.988154 10 1 0 3.924493 0.400805 -1.047465 11 8 0 -1.674076 1.333475 -0.148322 12 16 0 -2.062523 -0.290055 -0.012252 13 8 0 -1.752004 -1.056323 -1.213239 14 6 0 -0.360318 1.855415 0.106517 15 1 0 -0.238601 2.633352 -0.675309 16 1 0 -0.426239 2.342880 1.101579 17 6 0 -0.799007 -0.749388 1.245084 18 1 0 -0.985190 -0.171424 2.167953 19 1 0 -0.910571 -1.813171 1.515700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395933 0.000000 3 C 2.424446 1.403063 0.000000 4 C 2.801553 2.432765 1.409356 0.000000 5 C 2.421655 2.801036 2.430797 1.401164 0.000000 6 C 1.399541 2.423707 2.802788 2.425190 1.396369 7 H 1.089261 2.156257 3.411054 3.890781 3.407776 8 H 2.156406 1.088271 2.163340 3.420073 3.889236 9 H 3.407403 3.890327 3.419583 2.162777 1.089344 10 H 2.160168 3.408897 3.891176 3.410988 2.157116 11 O 5.064322 4.293869 2.938926 2.469250 3.659389 12 S 4.897076 3.829967 2.679257 3.012368 4.295248 13 O 4.679896 3.787313 3.011671 3.375420 4.358571 14 C 4.300925 3.807221 2.521050 1.499408 2.514138 15 H 4.836120 4.594621 3.434956 2.182417 2.668933 16 H 4.820027 4.260475 2.974909 2.164312 3.137251 17 C 3.794269 2.519107 1.484915 2.490802 3.779437 18 H 4.432164 3.219621 2.156326 2.885577 4.200644 19 H 4.043635 2.655058 2.167355 3.428500 4.590053 6 7 8 9 10 6 C 0.000000 7 H 2.159956 0.000000 8 H 3.409073 2.481753 0.000000 9 H 2.155679 4.304943 4.978480 0.000000 10 H 1.088395 2.486760 4.306099 2.481021 0.000000 11 O 4.811220 6.121637 4.963223 3.960971 5.746504 12 S 5.088817 5.830880 4.173679 4.915958 6.115007 13 O 4.925306 5.494037 4.088456 5.001741 5.862877 14 C 3.798228 5.390123 4.682147 2.722110 4.669815 15 H 4.051474 5.903804 5.548429 2.437567 4.738578 16 H 4.368939 5.890872 5.065941 3.302558 5.226750 17 C 4.286707 4.672398 2.740969 4.651673 5.374959 18 H 4.825882 5.320988 3.437985 4.977049 5.896723 19 H 4.834211 4.731713 2.418365 5.548180 5.903333 11 12 13 14 15 11 O 0.000000 12 S 1.674889 0.000000 13 O 2.617490 1.458067 0.000000 14 C 1.436428 2.741286 3.486656 0.000000 15 H 2.006983 3.508937 4.024110 1.109618 0.000000 16 H 2.034269 3.293993 4.320951 1.110007 1.810225 17 C 2.654363 1.840748 2.654386 2.876419 3.929999 18 H 2.846825 2.434751 3.578199 2.957712 4.063041 19 H 3.640507 2.445714 2.954308 3.968261 5.002362 16 17 18 19 16 H 0.000000 17 C 3.117959 0.000000 18 H 2.787706 1.104714 0.000000 19 H 4.204620 1.103319 1.768144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9334820 0.8049327 0.6714386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0533080860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 0.000065 -0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767833647727E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-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 0.000256639 0.000114226 0.000336538 2 6 0.000181365 0.000058658 0.000139157 3 6 0.000070182 -0.000122866 -0.000155117 4 6 -0.000028650 -0.000134963 -0.000249918 5 6 0.000065441 -0.000124345 -0.000141920 6 6 0.000149735 0.000062261 0.000170818 7 1 0.000011675 0.000038153 0.000052872 8 1 0.000018150 0.000013832 0.000020321 9 1 0.000001268 -0.000019894 -0.000020176 10 1 0.000010729 0.000011688 0.000026648 11 8 -0.000054493 0.000096395 0.000621857 12 16 -0.000288648 -0.000011658 0.000194695 13 8 -0.000391358 0.000477585 -0.000181062 14 6 -0.000058261 -0.000046103 -0.000396892 15 1 -0.000046622 -0.000112901 -0.000003575 16 1 0.000029095 -0.000013898 -0.000159153 17 6 0.000054421 -0.000230384 -0.000198645 18 1 0.000011824 -0.000044143 -0.000016932 19 1 0.000007508 -0.000011645 -0.000039515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621857 RMS 0.000173419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 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 63 Maximum DWI gradient std dev = 0.068826069 at pt 95 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 10.35190 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.776282 -1.090589 0.009182 2 6 0 1.556241 -1.397981 0.613640 3 6 0 0.529325 -0.442346 0.650382 4 6 0 0.732081 0.824958 0.068515 5 6 0 1.960356 1.122845 -0.536996 6 6 0 2.980493 0.169878 -0.563762 7 1 0 3.569457 -1.836469 -0.022120 8 1 0 1.398042 -2.383391 1.047591 9 1 0 2.119280 2.097865 -0.996146 10 1 0 3.931518 0.404351 -1.038288 11 8 0 -1.678903 1.334142 -0.134266 12 16 0 -2.066094 -0.289933 -0.009482 13 8 0 -1.761023 -1.045653 -1.218579 14 6 0 -0.359283 1.853056 0.093490 15 1 0 -0.243451 2.617650 -0.702460 16 1 0 -0.411757 2.357034 1.081321 17 6 0 -0.797313 -0.756807 1.238817 18 1 0 -0.981451 -0.185046 2.166177 19 1 0 -0.907507 -1.822523 1.502707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395837 0.000000 3 C 2.424907 1.403262 0.000000 4 C 2.802071 2.432665 1.409163 0.000000 5 C 2.421433 2.800328 2.430543 1.401442 0.000000 6 C 1.399551 2.423417 2.803068 2.425750 1.396261 7 H 1.089240 2.156271 3.411487 3.891287 3.407616 8 H 2.156194 1.088289 2.163353 3.419882 3.888548 9 H 3.407136 3.889649 3.419311 2.162895 1.089376 10 H 2.160233 3.408696 3.891455 3.411498 2.157083 11 O 5.074306 4.300002 2.940724 2.472496 3.667567 12 S 4.908157 3.838927 2.682322 3.013113 4.299595 13 O 4.700697 3.805969 3.017066 3.372145 4.360688 14 C 4.301619 3.809072 2.523614 1.499562 2.512259 15 H 4.834900 4.593071 3.433794 2.181699 2.668067 16 H 4.816553 4.265194 2.984607 2.163654 3.125554 17 C 3.793942 2.518167 1.484961 2.492114 3.780389 18 H 4.426420 3.212703 2.155523 2.890759 4.203802 19 H 4.041862 2.653438 2.166987 3.428456 4.589142 6 7 8 9 10 6 C 0.000000 7 H 2.160019 0.000000 8 H 3.408781 2.481622 0.000000 9 H 2.155407 4.304733 4.977821 0.000000 10 H 1.088393 2.486958 4.305914 2.480720 0.000000 11 O 4.821821 6.132752 4.968343 3.968918 5.758350 12 S 5.097715 5.843918 4.183325 4.918582 6.124690 13 O 4.938448 5.520047 4.111540 4.998793 5.877077 14 C 3.797259 5.390822 4.684654 2.718550 4.668044 15 H 4.050264 5.902568 5.546854 2.436991 4.737281 16 H 4.358591 5.886690 5.074263 3.284689 5.212461 17 C 4.287173 4.671650 2.738964 4.653034 5.375438 18 H 4.824473 5.312872 3.427235 4.982620 5.895188 19 H 4.832857 4.729535 2.416043 5.547536 5.901846 11 12 13 14 15 11 O 0.000000 12 S 1.674249 0.000000 13 O 2.616468 1.458114 0.000000 14 C 1.436156 2.741571 3.476912 0.000000 15 H 2.007675 3.500898 3.998648 1.109755 0.000000 16 H 2.032146 3.306527 4.323001 1.110205 1.810558 17 C 2.652287 1.840116 2.655365 2.883580 3.932210 18 H 2.843661 2.433298 3.578400 2.972707 4.077846 19 H 3.638580 2.444968 2.955912 3.974459 5.001886 16 17 18 19 16 H 0.000000 17 C 3.141571 0.000000 18 H 2.821992 1.104904 0.000000 19 H 4.229898 1.103418 1.768329 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9391789 0.8021318 0.6694771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9590074259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000459 -0.000194 -0.000362 Rot= 1.000000 0.000240 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768747804365E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-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 0.000209517 0.000097536 0.000281424 2 6 0.000147963 0.000053271 0.000114513 3 6 0.000060509 -0.000105756 -0.000129584 4 6 -0.000025849 -0.000108903 -0.000206773 5 6 0.000060292 -0.000105539 -0.000111578 6 6 0.000121877 0.000057109 0.000147654 7 1 0.000007031 0.000033774 0.000043838 8 1 0.000014440 0.000012424 0.000016503 9 1 0.000001838 -0.000017034 -0.000015811 10 1 0.000007883 0.000010376 0.000023123 11 8 -0.000000355 0.000093671 0.000544843 12 16 -0.000238024 -0.000014290 0.000161524 13 8 -0.000330379 0.000413249 -0.000142661 14 6 -0.000071016 -0.000033643 -0.000354333 15 1 -0.000048198 -0.000116462 0.000012869 16 1 0.000021079 -0.000023236 -0.000163351 17 6 0.000044935 -0.000199087 -0.000170077 18 1 0.000010147 -0.000040020 -0.000016858 19 1 0.000006311 -0.000007440 -0.000035267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544843 RMS 0.000149133 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 78 Maximum DWI gradient std dev = 0.086315443 at pt 95 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 10.61757 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.784129 -1.087157 0.019383 2 6 0 1.561917 -1.396864 0.618004 3 6 0 0.530617 -0.445349 0.645649 4 6 0 0.731497 0.820586 0.060645 5 6 0 1.961666 1.120077 -0.540884 6 6 0 2.985925 0.171500 -0.558413 7 1 0 3.580793 -1.829580 -0.003634 8 1 0 1.405469 -2.381030 1.055444 9 1 0 2.119062 2.093743 -1.003493 10 1 0 3.938388 0.407962 -1.029048 11 8 0 -1.683398 1.334709 -0.119942 12 16 0 -2.069564 -0.289845 -0.006705 13 8 0 -1.769816 -1.034958 -1.223763 14 6 0 -0.358375 1.850627 0.079835 15 1 0 -0.248839 2.600762 -0.730826 16 1 0 -0.397389 2.372061 1.059416 17 6 0 -0.795682 -0.764277 1.232570 18 1 0 -0.977846 -0.198898 2.164445 19 1 0 -0.904473 -1.831921 1.489566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395732 0.000000 3 C 2.425375 1.403469 0.000000 4 C 2.802585 2.432556 1.408961 0.000000 5 C 2.421204 2.799609 2.430292 1.401730 0.000000 6 C 1.399567 2.423122 2.803356 2.426312 1.396142 7 H 1.089217 2.156278 3.411926 3.891786 3.407446 8 H 2.155976 1.088308 2.163369 3.419680 3.887849 9 H 3.406863 3.888959 3.419037 2.163020 1.089406 10 H 2.160301 3.408488 3.891741 3.412013 2.157044 11 O 5.083665 4.305592 2.942209 2.475611 3.675561 12 S 4.918813 3.847520 2.685272 3.013890 4.303957 13 O 4.720864 3.824072 3.022306 3.368874 4.362850 14 C 4.302274 3.810950 2.526253 1.499724 2.510296 15 H 4.833473 4.591208 3.432350 2.180943 2.667365 16 H 4.813514 4.270658 2.995028 2.163100 3.113448 17 C 3.793564 2.517168 1.485012 2.493486 3.781388 18 H 4.420718 3.205775 2.154748 2.896062 4.207045 19 H 4.040037 2.651787 2.166625 3.428412 4.588221 6 7 8 9 10 6 C 0.000000 7 H 2.160085 0.000000 8 H 3.408487 2.481487 0.000000 9 H 2.155126 4.304514 4.977151 0.000000 10 H 1.088392 2.487155 4.305724 2.480415 0.000000 11 O 4.831965 6.143123 4.972862 3.976870 5.769732 12 S 5.106387 5.856392 4.192502 4.921348 6.134134 13 O 4.951293 5.545192 4.133901 4.996065 5.890970 14 C 3.796205 5.391468 4.687204 2.714848 4.666162 15 H 4.049042 5.901086 5.544886 2.436877 4.736051 16 H 4.348178 5.883009 5.083521 3.265819 5.197915 17 C 4.287639 4.670825 2.736848 4.654459 5.375916 18 H 4.823135 5.304797 3.416398 4.988273 5.893727 19 H 4.831471 4.727289 2.413673 5.546886 5.900321 11 12 13 14 15 11 O 0.000000 12 S 1.673656 0.000000 13 O 2.615571 1.458174 0.000000 14 C 1.435886 2.741765 3.466718 0.000000 15 H 2.008489 3.492134 3.971753 1.109898 0.000000 16 H 2.029976 3.319417 4.324840 1.110403 1.810894 17 C 2.650107 1.839473 2.656271 2.890978 3.934139 18 H 2.840454 2.431875 3.578571 2.988293 4.092938 19 H 3.636590 2.444231 2.957385 3.980794 5.000868 16 17 18 19 16 H 0.000000 17 C 3.166265 0.000000 18 H 2.857945 1.105092 0.000000 19 H 4.256246 1.103516 1.768505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9448162 0.7994525 0.6675806 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8693699748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000441 -0.000199 -0.000397 Rot= 1.000000 0.000247 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769529672769E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-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 0.000168597 0.000081746 0.000233072 2 6 0.000118812 0.000047559 0.000092351 3 6 0.000051259 -0.000090278 -0.000107567 4 6 -0.000024163 -0.000084682 -0.000169778 5 6 0.000054747 -0.000088767 -0.000085482 6 6 0.000098062 0.000052117 0.000127229 7 1 0.000003392 0.000029435 0.000035955 8 1 0.000011236 0.000010925 0.000013137 9 1 0.000002239 -0.000014355 -0.000012092 10 1 0.000005422 0.000009155 0.000020115 11 8 0.000048375 0.000093896 0.000476294 12 16 -0.000194071 -0.000016874 0.000132942 13 8 -0.000273686 0.000356960 -0.000109938 14 6 -0.000084059 -0.000021432 -0.000315547 15 1 -0.000050163 -0.000121647 0.000030681 16 1 0.000013312 -0.000033835 -0.000169605 17 6 0.000036735 -0.000170212 -0.000143880 18 1 0.000008723 -0.000035992 -0.000016709 19 1 0.000005232 -0.000003718 -0.000031178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476294 RMS 0.000128459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.109745665 at pt 142 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 10.88323 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.791590 -1.083803 0.029239 2 6 0 1.567302 -1.395763 0.622156 3 6 0 0.531824 -0.448262 0.641026 4 6 0 0.730929 0.816323 0.053007 5 6 0 1.963060 1.117474 -0.544357 6 6 0 2.991208 0.173179 -0.552992 7 1 0 3.591495 -1.822900 0.014091 8 1 0 1.412460 -2.378743 1.062872 9 1 0 2.119092 2.089884 -1.010130 10 1 0 3.945095 0.411628 -1.019720 11 8 0 -1.687562 1.335179 -0.105322 12 16 0 -2.072919 -0.289802 -0.003919 13 8 0 -1.778263 -1.024218 -1.228786 14 6 0 -0.357631 1.848107 0.065498 15 1 0 -0.254844 2.582540 -0.760483 16 1 0 -0.383177 2.388007 1.035695 17 6 0 -0.794124 -0.771754 1.226387 18 1 0 -0.974372 -0.212882 2.162769 19 1 0 -0.901478 -1.841304 1.476385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395618 0.000000 3 C 2.425848 1.403684 0.000000 4 C 2.803099 2.432442 1.408753 0.000000 5 C 2.420969 2.798881 2.430041 1.402028 0.000000 6 C 1.399587 2.422821 2.803648 2.426877 1.396014 7 H 1.089194 2.156281 3.412370 3.892281 3.407266 8 H 2.155752 1.088328 2.163385 3.419468 3.887143 9 H 3.406586 3.888259 3.418760 2.163149 1.089436 10 H 2.160371 3.408272 3.892032 3.412533 2.157000 11 O 5.092385 4.310616 2.943361 2.478585 3.683367 12 S 4.928994 3.855687 2.688075 3.014684 4.308321 13 O 4.740225 3.841463 3.027280 3.365507 4.364951 14 C 4.302906 3.812863 2.528967 1.499899 2.508258 15 H 4.831820 4.588987 3.430574 2.180147 2.666877 16 H 4.810983 4.276949 3.006229 2.162660 3.100911 17 C 3.793136 2.516111 1.485070 2.494914 3.782431 18 H 4.415079 3.198875 2.154003 2.901450 4.210331 19 H 4.038166 2.650111 2.166274 3.428373 4.587302 6 7 8 9 10 6 C 0.000000 7 H 2.160153 0.000000 8 H 3.408191 2.481349 0.000000 9 H 2.154837 4.304286 4.976474 0.000000 10 H 1.088390 2.487351 4.305531 2.480105 0.000000 11 O 4.841647 6.152737 4.976750 3.984831 5.780649 12 S 5.114804 5.868245 4.201141 4.924258 6.143317 13 O 4.963700 5.569285 4.155376 4.993478 5.904421 14 C 3.795081 5.392081 4.689802 2.711013 4.664185 15 H 4.047831 5.899339 5.542460 2.437336 4.734929 16 H 4.337726 5.879918 5.093816 3.245863 5.183121 17 C 4.288103 4.669928 2.734624 4.655943 5.376392 18 H 4.821849 5.296802 3.405540 4.993950 5.892318 19 H 4.830064 4.724981 2.411254 5.546245 5.898772 11 12 13 14 15 11 O 0.000000 12 S 1.673124 0.000000 13 O 2.614796 1.458249 0.000000 14 C 1.435615 2.741839 3.455954 0.000000 15 H 2.009435 3.482547 3.943199 1.110046 0.000000 16 H 2.027755 3.332670 4.326364 1.110598 1.811234 17 C 2.647800 1.838817 2.657093 2.898596 3.935704 18 H 2.837141 2.430485 3.578709 3.004428 4.108224 19 H 3.634525 2.443508 2.958772 3.987245 4.999211 16 17 18 19 16 H 0.000000 17 C 3.192073 0.000000 18 H 2.895588 1.105277 0.000000 19 H 4.283680 1.103613 1.768670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9503879 0.7969104 0.6657615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7854283030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000420 -0.000204 -0.000434 Rot= 1.000000 0.000256 0.000065 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770196855094E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.93D-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 0.000134242 0.000067568 0.000192038 2 6 0.000094456 0.000041981 0.000073553 3 6 0.000042752 -0.000076617 -0.000088883 4 6 -0.000023513 -0.000062617 -0.000138792 5 6 0.000048822 -0.000074246 -0.000063986 6 6 0.000078118 0.000047391 0.000109269 7 1 0.000000742 0.000025318 0.000029300 8 1 0.000008606 0.000009452 0.000010333 9 1 0.000002438 -0.000011943 -0.000009058 10 1 0.000003351 0.000008032 0.000017527 11 8 0.000092328 0.000096681 0.000415856 12 16 -0.000156914 -0.000019019 0.000108535 13 8 -0.000223517 0.000309122 -0.000082813 14 6 -0.000096930 -0.000009735 -0.000280439 15 1 -0.000052366 -0.000128168 0.000049852 16 1 0.000005754 -0.000045769 -0.000177590 17 6 0.000029829 -0.000144620 -0.000120784 18 1 0.000007518 -0.000032219 -0.000016470 19 1 0.000004283 -0.000000588 -0.000027446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415856 RMS 0.000111724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 110 Maximum DWI gradient std dev = 0.140064978 at pt 188 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 11.14888 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.798640 -1.080551 0.038716 2 6 0 1.572373 -1.394691 0.626081 3 6 0 0.532935 -0.451077 0.636531 4 6 0 0.730368 0.812181 0.045616 5 6 0 1.964522 1.115047 -0.547404 6 6 0 2.996322 0.174905 -0.547510 7 1 0 3.601535 -1.816479 0.030994 8 1 0 1.418991 -2.376552 1.069847 9 1 0 2.119356 2.086309 -1.016032 10 1 0 3.951617 0.415333 -1.010321 11 8 0 -1.691386 1.335558 -0.090405 12 16 0 -2.076148 -0.289810 -0.001122 13 8 0 -1.786270 -1.013411 -1.233651 14 6 0 -0.357088 1.845469 0.050467 15 1 0 -0.261531 2.562872 -0.791401 16 1 0 -0.369190 2.404842 1.010054 17 6 0 -0.792645 -0.779204 1.220307 18 1 0 -0.971035 -0.226918 2.161159 19 1 0 -0.898534 -1.850621 1.463251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395497 0.000000 3 C 2.426322 1.403904 0.000000 4 C 2.803611 2.432324 1.408539 0.000000 5 C 2.420732 2.798148 2.429792 1.402333 0.000000 6 C 1.399610 2.422515 2.803940 2.427440 1.395879 7 H 1.089169 2.156278 3.412814 3.892772 3.407081 8 H 2.155523 1.088349 2.163402 3.419250 3.886434 9 H 3.406307 3.887556 3.418483 2.163281 1.089466 10 H 2.160441 3.408050 3.892322 3.413054 2.156951 11 O 5.100450 4.315059 2.944165 2.481394 3.690954 12 S 4.938665 3.863398 2.690710 3.015476 4.312663 13 O 4.758658 3.858038 3.031915 3.361960 4.366888 14 C 4.303528 3.814812 2.531746 1.500090 2.506161 15 H 4.829935 4.586367 3.428419 2.179307 2.666654 16 H 4.809013 4.284104 3.018215 2.162344 3.087953 17 C 3.792663 2.515003 1.485135 2.496393 3.783512 18 H 4.409523 3.192034 2.153292 2.906892 4.213630 19 H 4.036260 2.648415 2.165939 3.428342 4.586394 6 7 8 9 10 6 C 0.000000 7 H 2.160222 0.000000 8 H 3.407895 2.481208 0.000000 9 H 2.154541 4.304053 4.975794 0.000000 10 H 1.088388 2.487545 4.305336 2.479793 0.000000 11 O 4.850842 6.161582 4.979999 3.992765 5.791075 12 S 5.122933 5.879441 4.209212 4.927295 6.152207 13 O 4.975547 5.592198 4.175878 4.990945 5.917308 14 C 3.793906 5.392675 4.692447 2.707065 4.662135 15 H 4.046662 5.897315 5.539522 2.438482 4.733969 16 H 4.327273 5.877479 5.105183 3.224802 5.168116 17 C 4.288563 4.668964 2.732306 4.657481 5.376862 18 H 4.820608 5.288923 3.394718 4.999608 5.890948 19 H 4.828645 4.722621 2.408795 5.545622 5.897209 11 12 13 14 15 11 O 0.000000 12 S 1.672672 0.000000 13 O 2.614129 1.458340 0.000000 14 C 1.435342 2.741759 3.444520 0.000000 15 H 2.010518 3.472055 3.912827 1.110198 0.000000 16 H 2.025483 3.346241 4.327445 1.110788 1.811575 17 C 2.645358 1.838144 2.657829 2.906397 3.936816 18 H 2.833686 2.429133 3.578815 3.021049 4.123582 19 H 3.632382 2.442805 2.960115 3.993771 4.996814 16 17 18 19 16 H 0.000000 17 C 3.218955 0.000000 18 H 2.934863 1.105461 0.000000 19 H 4.312141 1.103707 1.768826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9558874 0.7945170 0.6640317 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7080620421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000397 -0.000211 -0.000471 Rot= 1.000000 0.000265 0.000064 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770767597243E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.05D-09 Max=5.83D-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 0.000106623 0.000055650 0.000158487 2 6 0.000074962 0.000036935 0.000058570 3 6 0.000035325 -0.000065087 -0.000073451 4 6 -0.000023691 -0.000042922 -0.000113727 5 6 0.000042688 -0.000062052 -0.000047062 6 6 0.000061994 0.000042995 0.000093822 7 1 -0.000001009 0.000021601 0.000023894 8 1 0.000006560 0.000008114 0.000008119 9 1 0.000002445 -0.000009871 -0.000006700 10 1 0.000001680 0.000007024 0.000015318 11 8 0.000131505 0.000101399 0.000363237 12 16 -0.000126721 -0.000020325 0.000088310 13 8 -0.000181502 0.000269713 -0.000061241 14 6 -0.000108974 0.000001060 -0.000249230 15 1 -0.000054564 -0.000135448 0.000069985 16 1 -0.000001563 -0.000058826 -0.000186673 17 6 0.000024222 -0.000123010 -0.000101296 18 1 0.000006541 -0.000028865 -0.000016192 19 1 0.000003478 0.000001917 -0.000024169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363237 RMS 0.000099093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.177074323 at pt 186 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 11.41453 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.805280 -1.077413 0.047805 2 6 0 1.577133 -1.393655 0.629789 3 6 0 0.533950 -0.453796 0.632176 4 6 0 0.729805 0.808164 0.038483 5 6 0 1.966027 1.112800 -0.550036 6 6 0 3.001247 0.176670 -0.541990 7 1 0 3.610925 -1.810332 0.047059 8 1 0 1.425077 -2.374462 1.076387 9 1 0 2.119816 2.083023 -1.021220 10 1 0 3.957928 0.419066 -1.000892 11 8 0 -1.694846 1.335854 -0.075225 12 16 0 -2.079247 -0.289868 0.001683 13 8 0 -1.793793 -1.002518 -1.238366 14 6 0 -0.356776 1.842676 0.034781 15 1 0 -0.268938 2.541700 -0.823432 16 1 0 -0.355513 2.422440 0.982477 17 6 0 -0.791249 -0.786605 1.214352 18 1 0 -0.967834 -0.240955 2.159620 19 1 0 -0.895652 -1.859842 1.450217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395370 0.000000 3 C 2.426793 1.404127 0.000000 4 C 2.804118 2.432204 1.408323 0.000000 5 C 2.420494 2.797417 2.429546 1.402641 0.000000 6 C 1.399637 2.422207 2.804230 2.427999 1.395738 7 H 1.089145 2.156271 3.413257 3.893257 3.406892 8 H 2.155290 1.088372 2.163421 3.419029 3.885728 9 H 3.406028 3.886853 3.418206 2.163415 1.089494 10 H 2.160512 3.407823 3.892611 3.413572 2.156897 11 O 5.107849 4.318925 2.944621 2.484013 3.698269 12 S 4.947823 3.870656 2.693176 3.016257 4.316957 13 O 4.776119 3.873775 3.036184 3.358193 4.368595 14 C 4.304147 3.816789 2.534572 1.500296 2.504026 15 H 4.827820 4.583323 3.425846 2.178424 2.666753 16 H 4.807617 4.292096 3.030938 2.162158 3.074622 17 C 3.792152 2.513853 1.485209 2.497912 3.784624 18 H 4.404068 3.185273 2.152614 2.912363 4.216923 19 H 4.034334 2.646715 2.165623 3.428318 4.585502 6 7 8 9 10 6 C 0.000000 7 H 2.160292 0.000000 8 H 3.407599 2.481066 0.000000 9 H 2.154243 4.303817 4.975117 0.000000 10 H 1.088387 2.487736 4.305139 2.479480 0.000000 11 O 4.859513 6.169655 4.982627 4.000601 5.800966 12 S 5.130756 5.889985 4.216730 4.930423 6.160781 13 O 4.986766 5.613899 4.195407 4.988391 5.929552 14 C 3.792698 5.393262 4.695125 2.703037 4.660038 15 H 4.045576 5.895022 5.536032 2.440420 4.733230 16 H 4.316864 5.875712 5.117576 3.202695 5.152963 17 C 4.289016 4.667947 2.729913 4.659061 5.377326 18 H 4.819410 5.281183 3.383973 5.005218 5.889618 19 H 4.827224 4.720227 2.406319 5.545019 5.895642 11 12 13 14 15 11 O 0.000000 12 S 1.672319 0.000000 13 O 2.613555 1.458449 0.000000 14 C 1.435061 2.741486 3.432353 0.000000 15 H 2.011738 3.460608 3.880571 1.110351 0.000000 16 H 2.023169 3.360034 4.327947 1.110970 1.811912 17 C 2.642788 1.837459 2.658484 2.914323 3.937384 18 H 2.830089 2.427823 3.578896 3.038067 4.138868 19 H 3.630173 2.442124 2.961442 4.000311 4.993578 16 17 18 19 16 H 0.000000 17 C 3.246783 0.000000 18 H 2.975614 1.105644 0.000000 19 H 4.341482 1.103798 1.768971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9613114 0.7922753 0.6623983 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6377917607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000372 -0.000219 -0.000507 Rot= 1.000000 0.000275 0.000063 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771260223182E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.06D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.71D-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 0.000085369 0.000046171 0.000132326 2 6 0.000060265 0.000032611 0.000047246 3 6 0.000029100 -0.000055630 -0.000061232 4 6 -0.000024545 -0.000026019 -0.000094270 5 6 0.000036942 -0.000052185 -0.000034329 6 6 0.000049489 0.000039285 0.000081034 7 1 -0.000002019 0.000018431 0.000019689 8 1 0.000005058 0.000006982 0.000006463 9 1 0.000002310 -0.000008172 -0.000004941 10 1 0.000000424 0.000006163 0.000013487 11 8 0.000165535 0.000107144 0.000318199 12 16 -0.000103291 -0.000020821 0.000072233 13 8 -0.000148559 0.000238564 -0.000044591 14 6 -0.000119523 0.000010593 -0.000222505 15 1 -0.000056477 -0.000142667 0.000090238 16 1 -0.000008547 -0.000072504 -0.000195900 17 6 0.000019862 -0.000105728 -0.000085738 18 1 0.000005776 -0.000026046 -0.000015926 19 1 0.000002830 0.000003826 -0.000021483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318199 RMS 0.000090399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.218769668 at pt 276 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 11.68018 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.811537 -1.074377 0.056522 2 6 0 1.581611 -1.392653 0.633305 3 6 0 0.534879 -0.456425 0.627966 4 6 0 0.729242 0.804267 0.031610 5 6 0 1.967553 1.110731 -0.552283 6 6 0 3.005978 0.178474 -0.536454 7 1 0 3.619716 -1.804442 0.062328 8 1 0 1.430768 -2.372470 1.082536 9 1 0 2.120424 2.080020 -1.025746 10 1 0 3.964013 0.422824 -0.991475 11 8 0 -1.697907 1.336078 -0.059855 12 16 0 -2.082225 -0.289964 0.004496 13 8 0 -1.800865 -0.991528 -1.242936 14 6 0 -0.356712 1.839684 0.018516 15 1 0 -0.277072 2.519033 -0.856331 16 1 0 -0.342240 2.440595 0.953039 17 6 0 -0.789933 -0.793952 1.208521 18 1 0 -0.964763 -0.254982 2.158149 19 1 0 -0.892841 -1.868959 1.437285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395240 0.000000 3 C 2.427259 1.404350 0.000000 4 C 2.804617 2.432083 1.408106 0.000000 5 C 2.420258 2.796695 2.429305 1.402949 0.000000 6 C 1.399666 2.421900 2.804515 2.428548 1.395593 7 H 1.089120 2.156260 3.413695 3.893732 3.406703 8 H 2.155057 1.088395 2.163441 3.418807 3.885030 9 H 3.405754 3.886158 3.417934 2.163547 1.089522 10 H 2.160582 3.407595 3.892895 3.414081 2.156840 11 O 5.114579 4.322231 2.944740 2.486411 3.705248 12 S 4.956503 3.877502 2.695489 3.017023 4.321186 13 O 4.792672 3.888743 3.040117 3.354220 4.370065 14 C 4.304764 3.818778 2.537416 1.500518 2.501878 15 H 4.825494 4.579847 3.422828 2.177505 2.667226 16 H 4.806774 4.300840 3.044295 2.162099 3.060992 17 C 3.791612 2.512676 1.485293 2.499463 3.785760 18 H 4.398714 3.178596 2.151968 2.917847 4.220201 19 H 4.032404 2.645027 2.165325 3.428296 4.584625 6 7 8 9 10 6 C 0.000000 7 H 2.160364 0.000000 8 H 3.407306 2.480922 0.000000 9 H 2.153947 4.303582 4.974449 0.000000 10 H 1.088385 2.487922 4.304942 2.479171 0.000000 11 O 4.867621 6.176966 4.984675 4.008248 5.810274 12 S 5.138276 5.899926 4.223757 4.933608 6.169038 13 O 4.997376 5.634469 4.214056 4.985789 5.941165 14 C 3.791477 5.393844 4.697814 2.698972 4.657922 15 H 4.044620 5.892480 5.531972 2.443240 4.732774 16 H 4.306547 5.874589 5.130879 3.179673 5.137738 17 C 4.289463 4.666889 2.727472 4.660670 5.377781 18 H 4.818253 5.273589 3.373317 5.010769 5.888327 19 H 4.825808 4.717822 2.403857 5.544432 5.894080 11 12 13 14 15 11 O 0.000000 12 S 1.672081 0.000000 13 O 2.613051 1.458576 0.000000 14 C 1.434769 2.740983 3.419444 0.000000 15 H 2.013089 3.448197 3.846485 1.110502 0.000000 16 H 2.020827 3.373905 4.327743 1.111142 1.812241 17 C 2.640118 1.836764 2.659072 2.922299 3.937323 18 H 2.826396 2.426555 3.578959 3.055386 4.153934 19 H 3.627922 2.441464 2.962765 4.006791 4.989421 16 17 18 19 16 H 0.000000 17 C 3.275361 0.000000 18 H 3.017608 1.105825 0.000000 19 H 4.371488 1.103885 1.769108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9666653 0.7901778 0.6608611 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5746127820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000347 -0.000228 -0.000540 Rot= 1.000000 0.000283 0.000062 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771692454745E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.20D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069940 0.000039225 0.000112880 2 6 0.000049675 0.000029164 0.000039128 3 6 0.000024181 -0.000048400 -0.000052039 4 6 -0.000025649 -0.000011993 -0.000080118 5 6 0.000031871 -0.000044391 -0.000025001 6 6 0.000040426 0.000036322 0.000071164 7 1 -0.000002483 0.000015882 0.000016575 8 1 0.000004017 0.000006075 0.000005277 9 1 0.000002102 -0.000006833 -0.000003666 10 1 -0.000000440 0.000005483 0.000012052 11 8 0.000193888 0.000112914 0.000280542 12 16 -0.000086095 -0.000020624 0.000060297 13 8 -0.000124709 0.000215160 -0.000032097 14 6 -0.000128019 0.000018471 -0.000200980 15 1 -0.000057842 -0.000148968 0.000109551 16 1 -0.000015054 -0.000086093 -0.000204259 17 6 0.000016625 -0.000092787 -0.000074098 18 1 0.000005221 -0.000023853 -0.000015764 19 1 0.000002344 0.000005248 -0.000019445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280542 RMS 0.000085060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.261259298 at pt 273 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 11.94584 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.817463 -1.071419 0.064910 2 6 0 1.585852 -1.391679 0.636656 3 6 0 0.535738 -0.458983 0.623891 4 6 0 0.728686 0.800480 0.024989 5 6 0 1.969086 1.108837 -0.554179 6 6 0 3.010532 0.180329 -0.530910 7 1 0 3.627993 -1.798761 0.076888 8 1 0 1.436133 -2.370565 1.088343 9 1 0 2.121143 2.077290 -1.029670 10 1 0 3.969884 0.426625 -0.982085 11 8 0 -1.700531 1.336241 -0.044394 12 16 0 -2.085103 -0.290080 0.007324 13 8 0 -1.807586 -0.980450 -1.247361 14 6 0 -0.356901 1.836449 0.001772 15 1 0 -0.285902 2.494930 -0.889800 16 1 0 -0.329458 2.459054 0.921879 17 6 0 -0.788687 -0.801253 1.202790 18 1 0 -0.961799 -0.269022 2.156733 19 1 0 -0.890101 -1.877986 1.424410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395108 0.000000 3 C 2.427717 1.404573 0.000000 4 C 2.805101 2.431960 1.407892 0.000000 5 C 2.420027 2.795986 2.429073 1.403251 0.000000 6 C 1.399697 2.421597 2.804798 2.429080 1.395448 7 H 1.089095 2.156246 3.414126 3.894192 3.406515 8 H 2.154825 1.088419 2.163463 3.418586 3.884348 9 H 3.405486 3.885476 3.417668 2.163675 1.089548 10 H 2.160650 3.407368 3.893176 3.414576 2.156782 11 O 5.120649 4.325008 2.944543 2.488564 3.711831 12 S 4.964772 3.884004 2.697682 3.017787 4.325356 13 O 4.808473 3.903082 3.043793 3.350113 4.371370 14 C 4.305377 3.820756 2.540245 1.500756 2.499744 15 H 4.822985 4.575943 3.419350 2.176554 2.668120 16 H 4.806428 4.310210 3.058153 2.162162 3.047152 17 C 3.791053 2.511483 1.485387 2.501037 3.786912 18 H 4.393449 3.171990 2.151351 2.923338 4.223462 19 H 4.030487 2.643368 2.165044 3.428269 4.583762 6 7 8 9 10 6 C 0.000000 7 H 2.160434 0.000000 8 H 3.407019 2.480777 0.000000 9 H 2.153656 4.303352 4.973795 0.000000 10 H 1.088383 2.488102 4.304746 2.478872 0.000000 11 O 4.875135 6.183536 4.986198 4.015609 5.818958 12 S 5.145530 5.909351 4.230381 4.936831 6.177011 13 O 5.007491 5.654095 4.231979 4.983179 5.952259 14 C 3.790262 5.394421 4.700486 2.694917 4.655819 15 H 4.043841 5.889723 5.527340 2.447008 4.732665 16 H 4.296360 5.874046 5.144924 3.155904 5.122517 17 C 4.289905 4.665806 2.725007 4.662296 5.378231 18 H 4.817132 5.266123 3.362740 5.016261 5.887071 19 H 4.824404 4.715429 2.401445 5.543853 5.892529 11 12 13 14 15 11 O 0.000000 12 S 1.671972 0.000000 13 O 2.612593 1.458718 0.000000 14 C 1.434462 2.740226 3.405838 0.000000 15 H 2.014559 3.434856 3.810726 1.110648 0.000000 16 H 2.018473 3.387690 4.326736 1.111300 1.812558 17 C 2.637387 1.836064 2.659606 2.930248 3.936566 18 H 2.822686 2.425328 3.579014 3.072908 4.168648 19 H 3.625663 2.440821 2.964070 4.013131 4.984276 16 17 18 19 16 H 0.000000 17 C 3.304453 0.000000 18 H 3.060575 1.106005 0.000000 19 H 4.401905 1.103971 1.769238 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9719651 0.7882068 0.6594102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5179678526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Endo Xyl\IRC TS Endo PM6 Xyl 1-1.chk" B after Tr= 0.000322 -0.000239 -0.000568 Rot= 1.000000 0.000290 0.000062 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772080760186E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.82D-09 Max=5.57D-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 0.000059372 0.000034512 0.000099311 2 6 0.000042576 0.000026548 0.000033518 3 6 0.000020478 -0.000043190 -0.000045623 4 6 -0.000026742 -0.000000900 -0.000070665 5 6 0.000027839 -0.000038395 -0.000018223 6 6 0.000034399 0.000034343 0.000064255 7 1 -0.000002583 0.000013945 0.000014396 8 1 0.000003347 0.000005376 0.000004461 9 1 0.000001884 -0.000005806 -0.000002755 10 1 -0.000000976 0.000004997 0.000011033 11 8 0.000216324 0.000117880 0.000249987 12 16 -0.000074349 -0.000019896 0.000052418 13 8 -0.000109164 0.000198730 -0.000022982 14 6 -0.000134181 0.000024384 -0.000185186 15 1 -0.000058498 -0.000153716 0.000126946 16 1 -0.000020944 -0.000098892 -0.000210974 17 6 0.000014342 -0.000083913 -0.000066081 18 1 0.000004864 -0.000022320 -0.000015786 19 1 0.000002013 0.000006314 -0.000018052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249987 RMS 0.000082224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000163 at pt 27 Maximum DWI gradient std dev = 0.299903475 at pt 359 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 12.21149 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001398 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07180 -12.21149 2 -0.07176 -11.94584 3 -0.07172 -11.68018 4 -0.07167 -11.41453 5 -0.07161 -11.14888 6 -0.07154 -10.88323 7 -0.07147 -10.61757 8 -0.07138 -10.35190 9 -0.07127 -10.08623 10 -0.07115 -9.82056 11 -0.07101 -9.55489 12 -0.07085 -9.28922 13 -0.07066 -9.02355 14 -0.07046 -8.75789 15 -0.07024 -8.49224 16 -0.06998 -8.22659 17 -0.06971 -7.96096 18 -0.06940 -7.69534 19 -0.06906 -7.42974 20 -0.06869 -7.16416 21 -0.06828 -6.89860 22 -0.06782 -6.63307 23 -0.06732 -6.36757 24 -0.06675 -6.10207 25 -0.06612 -5.83659 26 -0.06541 -5.57114 27 -0.06460 -5.30576 28 -0.06368 -5.04054 29 -0.06260 -4.77569 30 -0.06129 -4.51124 31 -0.05960 -4.24681 32 -0.05737 -3.98257 33 -0.05439 -3.71811 34 -0.05048 -3.45300 35 -0.04564 -3.18754 36 -0.04008 -2.92194 37 -0.03405 -2.65630 38 -0.02785 -2.39065 39 -0.02178 -2.12499 40 -0.01615 -1.85933 41 -0.01121 -1.59368 42 -0.00717 -1.32803 43 -0.00413 -1.06239 44 -0.00205 -0.79677 45 -0.00079 -0.53117 46 -0.00017 -0.26562 47 0.00000 0.00000 48 -0.00013 0.26562 49 -0.00045 0.53121 50 -0.00087 0.79683 51 -0.00135 1.06247 52 -0.00185 1.32811 53 -0.00235 1.59375 54 -0.00282 1.85940 55 -0.00327 2.12504 56 -0.00369 2.39069 57 -0.00407 2.65633 58 -0.00442 2.92198 59 -0.00474 3.18763 60 -0.00503 3.45327 61 -0.00529 3.71892 62 -0.00553 3.98457 63 -0.00574 4.25021 64 -0.00594 4.51586 65 -0.00611 4.78151 66 -0.00627 5.04715 67 -0.00642 5.31280 68 -0.00655 5.57844 69 -0.00667 5.84409 70 -0.00679 6.10974 71 -0.00689 6.37538 72 -0.00698 6.64102 73 -0.00706 6.90666 74 -0.00714 7.17229 75 -0.00721 7.43791 76 -0.00727 7.70351 77 -0.00733 7.96911 78 -0.00739 8.23469 79 -0.00744 8.50025 80 -0.00748 8.76580 81 -0.00753 9.03134 82 -0.00757 9.29688 83 -0.00761 9.56242 84 -0.00765 9.82797 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 2.817463 -1.071419 0.064910 2 6 0 1.585852 -1.391679 0.636656 3 6 0 0.535738 -0.458983 0.623891 4 6 0 0.728686 0.800480 0.024989 5 6 0 1.969086 1.108837 -0.554179 6 6 0 3.010532 0.180329 -0.530910 7 1 0 3.627993 -1.798761 0.076888 8 1 0 1.436133 -2.370565 1.088343 9 1 0 2.121143 2.077290 -1.029670 10 1 0 3.969884 0.426625 -0.982085 11 8 0 -1.700531 1.336241 -0.044394 12 16 0 -2.085103 -0.290080 0.007324 13 8 0 -1.807586 -0.980450 -1.247361 14 6 0 -0.356901 1.836449 0.001772 15 1 0 -0.285902 2.494930 -0.889800 16 1 0 -0.329458 2.459054 0.921879 17 6 0 -0.788687 -0.801253 1.202790 18 1 0 -0.961799 -0.269022 2.156733 19 1 0 -0.890101 -1.877986 1.424410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395108 0.000000 3 C 2.427717 1.404573 0.000000 4 C 2.805101 2.431960 1.407892 0.000000 5 C 2.420027 2.795986 2.429073 1.403251 0.000000 6 C 1.399697 2.421597 2.804798 2.429080 1.395448 7 H 1.089095 2.156246 3.414126 3.894192 3.406515 8 H 2.154825 1.088419 2.163463 3.418586 3.884348 9 H 3.405486 3.885476 3.417668 2.163675 1.089548 10 H 2.160650 3.407368 3.893176 3.414576 2.156782 11 O 5.120649 4.325008 2.944543 2.488564 3.711831 12 S 4.964772 3.884004 2.697682 3.017787 4.325356 13 O 4.808473 3.903082 3.043793 3.350113 4.371370 14 C 4.305377 3.820756 2.540245 1.500756 2.499744 15 H 4.822985 4.575943 3.419350 2.176554 2.668120 16 H 4.806428 4.310210 3.058153 2.162162 3.047152 17 C 3.791053 2.511483 1.485387 2.501037 3.786912 18 H 4.393449 3.171990 2.151351 2.923338 4.223462 19 H 4.030487 2.643368 2.165044 3.428269 4.583762 6 7 8 9 10 6 C 0.000000 7 H 2.160434 0.000000 8 H 3.407019 2.480777 0.000000 9 H 2.153656 4.303352 4.973795 0.000000 10 H 1.088383 2.488102 4.304746 2.478872 0.000000 11 O 4.875135 6.183536 4.986198 4.015609 5.818958 12 S 5.145530 5.909351 4.230381 4.936831 6.177011 13 O 5.007491 5.654095 4.231979 4.983179 5.952259 14 C 3.790262 5.394421 4.700486 2.694917 4.655819 15 H 4.043841 5.889723 5.527340 2.447008 4.732665 16 H 4.296360 5.874046 5.144924 3.155904 5.122517 17 C 4.289905 4.665806 2.725007 4.662296 5.378231 18 H 4.817132 5.266123 3.362740 5.016261 5.887071 19 H 4.824404 4.715429 2.401445 5.543853 5.892529 11 12 13 14 15 11 O 0.000000 12 S 1.671972 0.000000 13 O 2.612593 1.458718 0.000000 14 C 1.434462 2.740226 3.405838 0.000000 15 H 2.014559 3.434856 3.810726 1.110648 0.000000 16 H 2.018473 3.387690 4.326736 1.111300 1.812558 17 C 2.637387 1.836064 2.659606 2.930248 3.936566 18 H 2.822686 2.425328 3.579014 3.072908 4.168648 19 H 3.625663 2.440821 2.964070 4.013131 4.984276 16 17 18 19 16 H 0.000000 17 C 3.304453 0.000000 18 H 3.060575 1.106005 0.000000 19 H 4.401905 1.103971 1.769238 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9719651 0.7882068 0.6594102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16061 -1.10339 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92022 -0.86487 -0.80820 -0.78447 -0.70462 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60555 -0.57990 -0.56723 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52635 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35158 -0.32349 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11517 0.12389 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17443 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20228 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111137 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194252 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899502 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111346 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125171 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164459 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854431 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846202 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852885 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850089 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.585864 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.777259 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.675140 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.010961 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853545 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.860783 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.609071 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807126 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 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.810778 Mulliken charges: 1 1 C -0.111137 2 C -0.194252 3 C 0.100498 4 C -0.111346 5 C -0.125171 6 C -0.164459 7 H 0.145569 8 H 0.153798 9 H 0.147115 10 H 0.149911 11 O -0.585864 12 S 1.222741 13 O -0.675140 14 C -0.010961 15 H 0.146455 16 H 0.139217 17 C -0.609071 18 H 0.192874 19 H 0.189222 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034432 2 C -0.040454 3 C 0.100498 4 C -0.111346 5 C 0.021944 6 C -0.014548 11 O -0.585864 12 S 1.222741 13 O -0.675140 14 C 0.274712 17 C -0.226974 APT charges: 1 1 C -0.111137 2 C -0.194252 3 C 0.100498 4 C -0.111346 5 C -0.125171 6 C -0.164459 7 H 0.145569 8 H 0.153798 9 H 0.147115 10 H 0.149911 11 O -0.585864 12 S 1.222741 13 O -0.675140 14 C -0.010961 15 H 0.146455 16 H 0.139217 17 C -0.609071 18 H 0.192874 19 H 0.189222 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034432 2 C -0.040454 3 C 0.100498 4 C -0.111346 5 C 0.021944 6 C -0.014548 11 O -0.585864 12 S 1.222741 13 O -0.675140 14 C 0.274712 17 C -0.226974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7458 Y= 0.9023 Z= 3.7651 Tot= 3.9429 N-N= 3.445179678526D+02 E-N=-6.173579200194D+02 KE=-3.445382769953D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.258 -2.019 97.437 -11.233 -8.922 52.371 This type of calculation cannot be archived. THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 4 minutes 49.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 13:12:06 2017.