Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15396. 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\Exo Xyl\IRC TS EXO 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 2.71865 -1.13967 -0.45114 C 1.56556 -1.55529 0.12475 C 0.58466 -0.60634 0.64645 C 0.88544 0.81552 0.51371 C 2.13045 1.19733 -0.14356 C 3.01052 0.27149 -0.59308 H 3.45767 -1.84908 -0.824 H 1.33694 -2.61442 0.23635 H 2.32792 2.26483 -0.24825 H 3.94749 0.55279 -1.06845 O -1.45962 1.18667 -0.55366 S -1.98389 -0.16854 -0.60369 O -3.25493 -0.65163 -0.16794 C -0.04278 1.76584 0.8509 H 0.06673 2.80528 0.56429 H -0.86707 1.59297 1.53321 C -0.63156 -1.04421 1.10587 H -1.24708 -0.46857 1.78935 H -0.8896 -2.09542 1.12582 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 2.718646 -1.139669 -0.451140 2 6 0 1.565555 -1.555292 0.124753 3 6 0 0.584661 -0.606340 0.646448 4 6 0 0.885441 0.815520 0.513713 5 6 0 2.130450 1.197333 -0.143556 6 6 0 3.010525 0.271486 -0.593075 7 1 0 3.457673 -1.849082 -0.824002 8 1 0 1.336937 -2.614421 0.236353 9 1 0 2.327919 2.264825 -0.248250 10 1 0 3.947491 0.552793 -1.068454 11 8 0 -1.459624 1.186666 -0.553662 12 16 0 -1.983887 -0.168544 -0.603685 13 8 0 -3.254932 -0.651626 -0.167940 14 6 0 -0.042781 1.765839 0.850900 15 1 0 0.066733 2.805282 0.564286 16 1 0 -0.867067 1.592970 1.533206 17 6 0 -0.631557 -1.044212 1.105867 18 1 0 -1.247076 -0.468568 1.789352 19 1 0 -0.889604 -2.095415 1.125819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458258 1.461105 0.000000 4 C 2.848569 2.496917 1.459374 0.000000 5 C 2.429436 2.822772 2.503359 1.458709 0.000000 6 C 1.447998 2.437280 2.862134 2.457017 1.354176 7 H 1.090162 2.136951 3.458443 3.937761 3.391927 8 H 2.134633 1.089254 2.183228 3.470630 3.911964 9 H 3.432843 3.913263 3.476064 2.182158 1.090639 10 H 2.180726 3.397261 3.948810 3.456650 2.138342 11 O 4.783334 4.138875 2.972244 2.603146 3.613438 12 S 4.804183 3.879720 2.889972 3.232647 4.359485 13 O 6.000169 4.913184 3.925271 4.445206 5.693995 14 C 4.214589 3.760844 2.462259 1.370546 2.456639 15 H 4.860697 4.631875 3.451690 2.152207 2.710252 16 H 4.925676 4.220538 2.780435 2.171423 3.457335 17 C 3.695571 2.459896 1.371854 2.471949 3.770181 18 H 4.604034 3.444235 2.163440 2.797099 4.233089 19 H 4.052125 2.705859 2.149558 3.463957 4.644807 6 7 8 9 10 6 C 0.000000 7 H 2.179467 0.000000 8 H 3.437631 2.491509 0.000000 9 H 2.135007 4.304889 5.002392 0.000000 10 H 1.087669 2.463469 4.306827 2.495356 0.000000 11 O 4.563041 5.785210 4.784678 3.949834 5.468427 12 S 5.013770 5.699414 4.209020 4.963798 5.993128 13 O 6.347348 6.850065 5.010118 6.299235 7.357747 14 C 3.693350 5.303407 4.633354 2.660326 4.591042 15 H 4.052841 5.923590 5.576212 2.462777 4.774917 16 H 4.615529 6.008954 4.923576 3.719262 5.570509 17 C 4.228738 4.592822 2.663941 4.641321 5.314676 18 H 4.934653 5.556087 3.700488 4.940025 6.016125 19 H 4.875225 4.770880 2.453162 5.590368 5.935093 11 12 13 14 15 11 O 0.000000 12 S 1.453942 0.000000 13 O 2.598313 1.427865 0.000000 14 C 2.077421 3.102507 4.147299 0.000000 15 H 2.489878 3.796425 4.849724 1.083782 0.000000 16 H 2.207085 2.986055 3.692426 1.083915 1.811212 17 C 2.901129 2.349076 2.942585 2.882369 3.949623 18 H 2.876576 2.521811 2.809980 2.706214 3.734297 19 H 3.730635 2.810956 3.058286 3.962571 5.024613 16 17 18 19 16 H 0.000000 17 C 2.681942 0.000000 18 H 2.111861 1.085072 0.000000 19 H 3.710883 1.082596 1.792957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0112033 0.6908582 0.5919339 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3138660856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372777518027E-02 A.U. after 21 cycles NFock= 20 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51862 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40142 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02281 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055100 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259799 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795487 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142602 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069771 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221148 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 0.858727 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839412 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856681 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845513 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.638816 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801852 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 6.633149 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089118 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852238 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852402 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543452 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821426 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 0.823308 Mulliken charges: 1 1 C -0.055100 2 C -0.259799 3 C 0.204513 4 C -0.142602 5 C -0.069771 6 C -0.221148 7 H 0.141273 8 H 0.160588 9 H 0.143319 10 H 0.154487 11 O -0.638816 12 S 1.198148 13 O -0.633149 14 C -0.089118 15 H 0.147762 16 H 0.147598 17 C -0.543452 18 H 0.178574 19 H 0.176692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086173 2 C -0.099211 3 C 0.204513 4 C -0.142602 5 C 0.073548 6 C -0.066661 11 O -0.638816 12 S 1.198148 13 O -0.633149 14 C 0.206241 17 C -0.188185 APT charges: 1 1 C -0.055100 2 C -0.259799 3 C 0.204513 4 C -0.142602 5 C -0.069771 6 C -0.221148 7 H 0.141273 8 H 0.160588 9 H 0.143319 10 H 0.154487 11 O -0.638816 12 S 1.198148 13 O -0.633149 14 C -0.089118 15 H 0.147762 16 H 0.147598 17 C -0.543452 18 H 0.178574 19 H 0.176692 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086173 2 C -0.099211 3 C 0.204513 4 C -0.142602 5 C 0.073548 6 C -0.066661 11 O -0.638816 12 S 1.198148 13 O -0.633149 14 C 0.206241 17 C -0.188185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8207 Y= 0.5591 Z= -0.3797 Tot= 2.9005 N-N= 3.373138660856D+02 E-N=-6.031445178180D+02 KE=-3.430467788645D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.255 14.941 106.612 -18.806 -1.833 37.927 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000635 -0.000000530 -0.000000326 2 6 0.000000199 0.000000212 0.000001147 3 6 -0.000003444 -0.000000853 -0.000003429 4 6 0.000002324 0.000002233 -0.000001753 5 6 -0.000000529 -0.000000230 -0.000000647 6 6 0.000000078 0.000000725 0.000000857 7 1 -0.000000107 0.000000129 0.000000151 8 1 -0.000000255 -0.000000267 -0.000000332 9 1 -0.000000417 -0.000000186 -0.000000983 10 1 0.000000136 -0.000000001 -0.000000091 11 8 0.000013373 -0.000000872 0.000000493 12 16 -0.000004244 -0.000001774 0.000000870 13 8 0.000004219 -0.000000947 0.000005054 14 6 -0.000006068 -0.000002787 0.000000307 15 1 -0.000001188 0.000000248 0.000001205 16 1 -0.000000564 0.000000559 0.000002259 17 6 -0.000000694 0.000002449 -0.000000596 18 1 -0.000001940 -0.000000068 -0.000003437 19 1 -0.000001515 0.000001960 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013373 RMS 0.000002555 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 0.2693 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 2.766542 -1.137327 -0.432203 2 6 0 1.612170 -1.553244 0.144244 3 6 0 0.632381 -0.603945 0.661603 4 6 0 0.931708 0.813452 0.528638 5 6 0 2.175189 1.198022 -0.124660 6 6 0 3.057713 0.272070 -0.573837 7 1 0 3.505043 -1.847730 -0.804381 8 1 0 1.384240 -2.612400 0.256107 9 1 0 2.372779 2.265463 -0.228992 10 1 0 3.994785 0.555225 -1.047745 11 8 0 -1.399639 1.190715 -0.522856 12 16 0 -1.930216 -0.169324 -0.579386 13 8 0 -3.206352 -0.647699 -0.148664 14 6 0 -0.011612 1.761428 0.853597 15 1 0 0.093656 2.799102 0.557411 16 1 0 -0.818274 1.592009 1.558807 17 6 0 -0.594595 -1.039071 1.109873 18 1 0 -1.197484 -0.470471 1.811132 19 1 0 -0.849631 -2.091197 1.130375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355674 0.000000 3 C 2.456736 1.459046 0.000000 4 C 2.845237 2.492396 1.454748 0.000000 5 C 2.428608 2.821128 2.499110 1.456344 0.000000 6 C 1.446112 2.436597 2.859362 2.455289 1.355727 7 H 1.090217 2.137658 3.456632 3.934576 3.392218 8 H 2.135502 1.089164 2.182570 3.466341 3.910231 9 H 3.431519 3.911566 3.472124 2.181518 1.090576 10 H 2.179955 3.397548 3.946050 3.454578 2.139207 11 O 4.773370 4.128598 2.958522 2.585178 3.596944 12 S 4.797732 3.871353 2.880252 3.222449 4.350949 13 O 5.999633 4.911615 3.923559 4.440410 5.689310 14 C 4.215947 3.758577 2.458979 1.376267 2.460999 15 H 4.859951 4.628120 3.446999 2.155449 2.713200 16 H 4.925881 4.219083 2.780573 2.174819 3.456893 17 C 3.699310 2.463052 1.376862 2.469671 3.768337 18 H 4.603342 3.441667 2.165095 2.797626 4.231558 19 H 4.053175 2.705977 2.151285 3.460093 4.641510 6 7 8 9 10 6 C 0.000000 7 H 2.178717 0.000000 8 H 3.436494 2.491418 0.000000 9 H 2.135806 4.304817 5.000608 0.000000 10 H 1.087598 2.464399 4.306835 2.495231 0.000000 11 O 4.551318 5.776445 4.777075 3.933520 5.457030 12 S 5.007424 5.692953 4.201463 4.956483 5.987485 13 O 6.345492 6.849297 5.009733 6.294416 7.356069 14 C 3.698178 5.304883 4.629878 2.666716 4.595787 15 H 4.056013 5.923266 5.571422 2.469332 4.778108 16 H 4.616675 6.008955 4.921906 3.719218 5.570869 17 C 4.230050 4.596230 2.668346 4.638729 5.315967 18 H 4.934182 5.554414 3.697467 4.939050 6.015388 19 H 4.874086 4.771347 2.454828 5.586796 5.934318 11 12 13 14 15 11 O 0.000000 12 S 1.460963 0.000000 13 O 2.604611 1.429296 0.000000 14 C 2.036408 3.076082 4.124898 0.000000 15 H 2.446184 3.768277 4.823798 1.084239 0.000000 16 H 2.198259 2.985059 3.692515 1.084770 1.814244 17 C 2.878514 2.322486 2.925468 2.871992 3.938333 18 H 2.871917 2.518365 2.812074 2.702691 3.732153 19 H 3.715727 2.790079 3.045285 3.952417 5.013292 16 17 18 19 16 H 0.000000 17 C 2.678462 0.000000 18 H 2.112177 1.085609 0.000000 19 H 3.708173 1.082789 1.791978 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0251999 0.6935006 0.5933437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6671893607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.089562 0.002003 0.034228 Rot= 1.000000 0.000041 0.000020 -0.000030 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) = -0.392448474963E-02 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160699 0.000280706 0.000022382 2 6 -0.000266535 0.000150949 0.000261249 3 6 0.000442925 0.000340090 -0.000531421 4 6 0.000239820 -0.000749496 -0.000502573 5 6 -0.000482244 -0.000002299 0.000211066 6 6 0.000015162 -0.000252226 0.000088831 7 1 -0.000005326 0.000003449 0.000008939 8 1 -0.000004161 0.000008676 0.000009739 9 1 -0.000026165 -0.000005853 0.000004983 10 1 -0.000005746 0.000011887 0.000018254 11 8 0.002305410 0.001039052 0.002077559 12 16 0.001711132 -0.001076064 0.001858105 13 8 0.000132815 0.000377482 0.000188852 14 6 -0.002614491 -0.000550308 -0.001913634 15 1 -0.000155075 -0.000074652 -0.000172813 16 1 0.000186532 0.000058173 0.000055510 17 6 -0.001701784 0.000535283 -0.001637371 18 1 0.000115181 -0.000116554 0.000039716 19 1 -0.000048147 0.000021706 -0.000087374 ------------------------------------------------------------------- Cartesian Forces: Max 0.002614491 RMS 0.000809291 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 = 0.000003631 at pt 43 Maximum DWI gradient std dev = 0.070676389 at pt 42 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.26921 # 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 2.767128 -1.135902 -0.431796 2 6 0 1.611109 -1.552114 0.145695 3 6 0 0.633500 -0.602236 0.658427 4 6 0 0.931381 0.809691 0.525432 5 6 0 2.172512 1.197544 -0.123505 6 6 0 3.057573 0.271084 -0.573032 7 1 0 3.504559 -1.847685 -0.803624 8 1 0 1.383779 -2.611316 0.257274 9 1 0 2.370429 2.264829 -0.227943 10 1 0 3.994361 0.556453 -1.046012 11 8 0 -1.386685 1.195206 -0.510450 12 16 0 -1.924801 -0.171614 -0.573885 13 8 0 -3.205749 -0.645640 -0.147547 14 6 0 -0.029052 1.755763 0.837974 15 1 0 0.075660 2.792267 0.535707 16 1 0 -0.814655 1.591329 1.568678 17 6 0 -0.605509 -1.034520 1.096342 18 1 0 -1.193148 -0.474413 1.817561 19 1 0 -0.855485 -2.088030 1.119621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357611 0.000000 3 C 2.454740 1.456324 0.000000 4 C 2.841053 2.486836 1.449123 0.000000 5 C 2.427670 2.819266 2.493829 1.453257 0.000000 6 C 1.443577 2.435750 2.855750 2.453042 1.357842 7 H 1.090273 2.138626 3.454231 3.930557 3.392687 8 H 2.136660 1.089053 2.181798 3.461193 3.908261 9 H 3.429853 3.909632 3.467367 2.180793 1.090493 10 H 2.178859 3.397957 3.942468 3.451871 2.140362 11 O 4.763865 4.118866 2.945881 2.568093 3.580170 12 S 4.792101 3.863448 2.872096 3.213913 4.343433 13 O 5.999701 4.910174 3.923177 4.436974 5.685385 14 C 4.218135 3.756518 2.455885 1.383895 2.466361 15 H 4.859071 4.624215 3.442223 2.159392 2.715602 16 H 4.926343 4.217872 2.781626 2.178983 3.455680 17 C 3.704074 2.466785 1.383396 2.467607 3.766635 18 H 4.602278 3.438086 2.167159 2.798597 4.229757 19 H 4.054228 2.705517 2.153454 3.455827 4.637793 6 7 8 9 10 6 C 0.000000 7 H 2.177648 0.000000 8 H 3.435000 2.491254 0.000000 9 H 2.136884 4.304698 4.998570 0.000000 10 H 1.087528 2.465469 4.306791 2.494983 0.000000 11 O 4.539752 5.767963 4.770165 3.916607 5.445226 12 S 5.002003 5.686822 4.194004 4.950246 5.982430 13 O 6.344338 6.848619 5.009145 6.290553 7.354853 14 C 3.704384 5.307173 4.626519 2.674479 4.601695 15 H 4.059246 5.922864 5.566633 2.475342 4.780892 16 H 4.617805 6.009180 4.920886 3.718361 5.570836 17 C 4.231972 4.600409 2.673497 4.636339 5.317864 18 H 4.933491 5.552021 3.693427 4.938281 6.014398 19 H 4.872630 4.771438 2.455967 5.582995 5.933318 11 12 13 14 15 11 O 0.000000 12 S 1.470303 0.000000 13 O 2.613313 1.430837 0.000000 14 C 1.993900 3.049917 4.102364 0.000000 15 H 2.404891 3.744013 4.801425 1.084744 0.000000 16 H 2.192466 2.988473 3.696862 1.085422 1.817124 17 C 2.857218 2.296693 2.908563 2.860898 3.927162 18 H 2.871361 2.519130 2.818072 2.699703 3.731517 19 H 3.703909 2.772012 3.034789 3.941708 5.002528 16 17 18 19 16 H 0.000000 17 C 2.676178 0.000000 18 H 2.114826 1.085908 0.000000 19 H 3.706886 1.083011 1.790223 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0383639 0.6958922 0.5946016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9845565281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= -0.000206 -0.000077 -0.000120 Rot= 1.000000 0.000030 0.000004 -0.000024 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) = -0.464557966018E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-09 Max=6.00D-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 0.000318667 0.000587248 0.000062125 2 6 -0.000514558 0.000378825 0.000575157 3 6 0.000802962 0.000663061 -0.001174408 4 6 0.000318748 -0.001530072 -0.001145551 5 6 -0.001006901 -0.000076478 0.000499015 6 6 0.000018684 -0.000514106 0.000223161 7 1 -0.000016075 0.000003625 0.000016162 8 1 -0.000011913 0.000025586 0.000026093 9 1 -0.000060344 -0.000016132 0.000024094 10 1 -0.000012266 0.000031045 0.000040160 11 8 0.005704754 0.002446584 0.005286826 12 16 0.004318947 -0.002404470 0.004561613 13 8 0.000243110 0.000822916 0.000465019 14 6 -0.006164392 -0.001627538 -0.004913241 15 1 -0.000426386 -0.000160606 -0.000502681 16 1 0.000297566 0.000064240 0.000184560 17 6 -0.003894584 0.001432962 -0.004120416 18 1 0.000218740 -0.000199289 0.000138472 19 1 -0.000134759 0.000072597 -0.000246158 ------------------------------------------------------------------- Cartesian Forces: Max 0.006164392 RMS 0.001971026 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 = 0.000005267 at pt 68 Maximum DWI gradient std dev = 0.038539863 at pt 20 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 0.53835 # 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 2.767902 -1.134320 -0.431550 2 6 0 1.609921 -1.550941 0.147280 3 6 0 0.635280 -0.600411 0.655135 4 6 0 0.931710 0.805582 0.522188 5 6 0 2.169855 1.197109 -0.122071 6 6 0 3.057564 0.269771 -0.572328 7 1 0 3.503937 -1.847728 -0.803183 8 1 0 1.383269 -2.610235 0.258198 9 1 0 2.368285 2.264156 -0.226962 10 1 0 3.993850 0.557621 -1.044673 11 8 0 -1.373556 1.200799 -0.498207 12 16 0 -1.919803 -0.174254 -0.568725 13 8 0 -3.205412 -0.643947 -0.146443 14 6 0 -0.047071 1.750272 0.822406 15 1 0 0.059693 2.786126 0.516409 16 1 0 -0.809415 1.591831 1.579583 17 6 0 -0.616640 -1.029930 1.083428 18 1 0 -1.187385 -0.479197 1.825515 19 1 0 -0.860329 -2.085086 1.110528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359977 0.000000 3 C 2.452349 1.453047 0.000000 4 C 2.836272 2.480671 1.443039 0.000000 5 C 2.426727 2.817420 2.487981 1.449609 0.000000 6 C 1.440554 2.434851 2.851550 2.450370 1.360410 7 H 1.090325 2.139804 3.451330 3.925941 3.393335 8 H 2.138056 1.088934 2.180926 3.455634 3.906302 9 H 3.428001 3.907703 3.462246 2.180003 1.090397 10 H 2.177506 3.398515 3.938321 3.448658 2.141751 11 O 4.754882 4.109728 2.934277 2.551794 3.563321 12 S 4.786975 3.855759 2.864942 3.206446 4.336524 13 O 6.000186 4.908802 3.923689 4.434408 5.681863 14 C 4.221060 3.754920 2.453425 1.393047 2.472405 15 H 4.858284 4.620564 3.437903 2.164024 2.717611 16 H 4.926839 4.216834 2.783464 2.183526 3.453618 17 C 3.709606 2.470910 1.391124 2.466067 3.765300 18 H 4.600850 3.433660 2.169468 2.799979 4.227783 19 H 4.055369 2.704680 2.156036 3.451596 4.634018 6 7 8 9 10 6 C 0.000000 7 H 2.176315 0.000000 8 H 3.433289 2.491019 0.000000 9 H 2.138213 4.304570 4.996532 0.000000 10 H 1.087474 2.466584 4.306729 2.494669 0.000000 11 O 4.528480 5.759901 4.764055 3.899446 5.433355 12 S 4.997135 5.680884 4.186657 4.944730 5.977747 13 O 6.343589 6.848047 5.008594 6.287260 7.353907 14 C 3.711593 5.310160 4.623659 2.683132 4.608410 15 H 4.062587 5.922562 5.562306 2.480857 4.783388 16 H 4.618667 6.009420 4.920496 3.716639 5.570247 17 C 4.234445 4.605133 2.679180 4.634426 5.320315 18 H 4.932564 5.549002 3.688640 4.937756 6.013165 19 H 4.871062 4.771315 2.456824 5.579314 5.932271 11 12 13 14 15 11 O 0.000000 12 S 1.481260 0.000000 13 O 2.623456 1.432383 0.000000 14 C 1.950770 3.024264 4.079959 0.000000 15 H 2.365779 3.722872 4.781807 1.085369 0.000000 16 H 2.188235 2.994535 3.703872 1.086089 1.819898 17 C 2.837366 2.271569 2.891938 2.849924 3.916788 18 H 2.873453 2.522263 2.826339 2.697605 3.732465 19 H 3.694384 2.755658 3.025933 3.931205 4.992808 16 17 18 19 16 H 0.000000 17 C 2.675250 0.000000 18 H 2.119552 1.086163 0.000000 19 H 3.707064 1.083270 1.788030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0506958 0.6981113 0.5957314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2729114312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= -0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 -0.000005 -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) = -0.610852883051E-02 A.U. after 16 cycles NFock= 15 Conv=0.64D-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=9.99D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.34D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.20D-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 0.000592127 0.001039994 0.000070104 2 6 -0.000864893 0.000710056 0.001041324 3 6 0.001425700 0.001084318 -0.002073162 4 6 0.000579478 -0.002607338 -0.002016322 5 6 -0.001682521 -0.000181308 0.000981990 6 6 0.000062128 -0.000963452 0.000377240 7 1 -0.000035677 0.000000484 0.000016276 8 1 -0.000025188 0.000049321 0.000039384 9 1 -0.000103266 -0.000032917 0.000044818 10 1 -0.000024954 0.000056162 0.000055706 11 8 0.010467762 0.004923244 0.009600830 12 16 0.007489305 -0.004556467 0.007890487 13 8 0.000235639 0.001239824 0.000866904 14 6 -0.011148265 -0.003105959 -0.009042097 15 1 -0.000733508 -0.000277936 -0.000868587 16 1 0.000466447 0.000104596 0.000414814 17 6 -0.006863751 0.002704736 -0.007319072 18 1 0.000385348 -0.000323864 0.000333534 19 1 -0.000221911 0.000136506 -0.000414171 ------------------------------------------------------------------- Cartesian Forces: Max 0.011148265 RMS 0.003556344 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 = 0.000005500 at pt 68 Maximum DWI gradient std dev = 0.016207935 at pt 11 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 0.80755 # 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 2.768853 -1.132615 -0.431431 2 6 0 1.608611 -1.549749 0.148983 3 6 0 0.637563 -0.598626 0.651728 4 6 0 0.932571 0.801318 0.518879 5 6 0 2.167210 1.196742 -0.120405 6 6 0 3.057664 0.268180 -0.571700 7 1 0 3.503206 -1.847845 -0.802989 8 1 0 1.382747 -2.609198 0.258901 9 1 0 2.366308 2.263476 -0.226086 10 1 0 3.993262 0.558747 -1.043682 11 8 0 -1.360291 1.207310 -0.486107 12 16 0 -1.915165 -0.177187 -0.563869 13 8 0 -3.205272 -0.642538 -0.145326 14 6 0 -0.065543 1.744933 0.806936 15 1 0 0.045429 2.780624 0.499296 16 1 0 -0.802857 1.593339 1.590883 17 6 0 -0.627886 -1.025354 1.071123 18 1 0 -1.180583 -0.484588 1.834322 19 1 0 -0.864492 -2.082332 1.102627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362733 0.000000 3 C 2.449647 1.449249 0.000000 4 C 2.831098 2.474141 1.436845 0.000000 5 C 2.425822 2.815638 2.481805 1.445468 0.000000 6 C 1.437120 2.433928 2.846931 2.447370 1.363379 7 H 1.090360 2.141168 3.447993 3.920914 3.394159 8 H 2.139660 1.088820 2.179911 3.449908 3.904412 9 H 3.426025 3.905825 3.456985 2.179101 1.090289 10 H 2.175944 3.399230 3.933782 3.445035 2.143349 11 O 4.746374 4.101109 2.923610 2.536147 3.546423 12 S 4.782301 3.848258 2.858620 3.199909 4.330142 13 O 6.001017 4.907456 3.924871 4.432566 5.678657 14 C 4.224646 3.753748 2.451676 1.403430 2.479045 15 H 4.857646 4.617184 3.434121 2.169114 2.719314 16 H 4.927239 4.215834 2.785952 2.188195 3.450666 17 C 3.715778 2.475328 1.399768 2.465102 3.764307 18 H 4.599088 3.428489 2.171909 2.801672 4.225582 19 H 4.056660 2.703575 2.158903 3.447555 4.630265 6 7 8 9 10 6 C 0.000000 7 H 2.174757 0.000000 8 H 3.431406 2.490705 0.000000 9 H 2.139773 4.304454 4.994553 0.000000 10 H 1.087447 2.467747 4.306667 2.494303 0.000000 11 O 4.517479 5.752216 4.758679 3.882092 5.421444 12 S 4.992739 5.675123 4.179456 4.939833 5.973386 13 O 6.343152 6.847552 5.008101 6.284421 7.353165 14 C 3.719658 5.313745 4.621292 2.692568 4.615813 15 H 4.066075 5.922406 5.558452 2.485981 4.785698 16 H 4.619137 6.009538 4.920605 3.714036 5.569028 17 C 4.237378 4.610282 2.685314 4.632963 5.323230 18 H 4.931362 5.545426 3.683283 4.937365 6.011666 19 H 4.869454 4.771073 2.457548 5.575805 5.931249 11 12 13 14 15 11 O 0.000000 12 S 1.493574 0.000000 13 O 2.634773 1.433913 0.000000 14 C 1.907189 2.999125 4.057674 0.000000 15 H 2.328601 3.704442 4.764518 1.086100 0.000000 16 H 2.184865 3.002490 3.712838 1.086823 1.822305 17 C 2.818895 2.247148 2.875625 2.839104 3.907148 18 H 2.877360 2.526940 2.836075 2.696219 3.734569 19 H 3.686684 2.740566 3.018219 3.920932 4.984005 16 17 18 19 16 H 0.000000 17 C 2.675503 0.000000 18 H 2.125963 1.086450 0.000000 19 H 3.708470 1.083595 1.785519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0622398 0.7001818 0.5967455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5373738717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= -0.000093 -0.000061 -0.000018 Rot= 1.000000 0.000016 -0.000012 -0.000018 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) = -0.852645395281E-02 A.U. after 16 cycles NFock= 15 Conv=0.92D-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=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.87D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-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 0.000997075 0.001634720 0.000043669 2 6 -0.001325008 0.001103594 0.001654100 3 6 0.002309219 0.001481170 -0.003218346 4 6 0.001053211 -0.003866278 -0.003122473 5 6 -0.002482545 -0.000269065 0.001657103 6 6 0.000150992 -0.001614461 0.000547582 7 1 -0.000063320 -0.000006393 0.000008918 8 1 -0.000040375 0.000075547 0.000046740 9 1 -0.000150675 -0.000052996 0.000063723 10 1 -0.000044410 0.000086409 0.000062480 11 8 0.016361895 0.008547506 0.014795916 12 16 0.010989859 -0.007595413 0.011620507 13 8 0.000106412 0.001618928 0.001377412 14 6 -0.017373410 -0.004870981 -0.014074572 15 1 -0.001038586 -0.000401405 -0.001223667 16 1 0.000709310 0.000194769 0.000708317 17 6 -0.010468032 0.004224257 -0.010966165 18 1 0.000615628 -0.000493735 0.000602043 19 1 -0.000307240 0.000203826 -0.000583285 ------------------------------------------------------------------- Cartesian Forces: Max 0.017373410 RMS 0.005492160 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 = 0.000003980 at pt 69 Maximum DWI gradient std dev = 0.008370414 at pt 15 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.07678 # 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 2.769948 -1.130832 -0.431396 2 6 0 1.607213 -1.548567 0.150777 3 6 0 0.640115 -0.597049 0.648224 4 6 0 0.933762 0.797136 0.515483 5 6 0 2.164593 1.196452 -0.118559 6 6 0 3.057844 0.266387 -0.571113 7 1 0 3.502390 -1.848022 -0.802974 8 1 0 1.382250 -2.608233 0.259420 9 1 0 2.364460 2.262815 -0.225313 10 1 0 3.992609 0.559856 -1.042972 11 8 0 -1.346934 1.214591 -0.474090 12 16 0 -1.910785 -0.180370 -0.559241 13 8 0 -3.205283 -0.641318 -0.144189 14 6 0 -0.084322 1.739664 0.791517 15 1 0 0.032555 2.775640 0.484043 16 1 0 -0.795262 1.595707 1.601980 17 6 0 -0.639119 -1.020822 1.059339 18 1 0 -1.173099 -0.490401 1.843411 19 1 0 -0.868267 -2.079740 1.095421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365789 0.000000 3 C 2.446772 1.445032 0.000000 4 C 2.825813 2.467563 1.430944 0.000000 5 C 2.424989 2.813955 2.475609 1.440975 0.000000 6 C 1.433397 2.433005 2.842133 2.444199 1.366646 7 H 1.090368 2.142664 3.444347 3.915742 3.395136 8 H 2.141413 1.088717 2.178714 3.444307 3.902635 9 H 3.423994 3.904036 3.451849 2.178048 1.090172 10 H 2.174248 3.400088 3.929096 3.441167 2.145096 11 O 4.738306 4.092980 2.913759 2.520932 3.529526 12 S 4.777968 3.840885 2.852838 3.194056 4.324182 13 O 6.002125 4.906142 3.926444 4.431254 5.675706 14 C 4.228726 3.752906 2.450627 1.414585 2.486150 15 H 4.857146 4.614041 3.430906 2.174314 2.720763 16 H 4.927409 4.214776 2.788931 2.192650 3.446796 17 C 3.722383 2.479922 1.408914 2.464692 3.763582 18 H 4.597012 3.422698 2.174302 2.803570 4.223149 19 H 4.058104 2.702314 2.161845 3.443843 4.626600 6 7 8 9 10 6 C 0.000000 7 H 2.173041 0.000000 8 H 3.429409 2.490300 0.000000 9 H 2.141514 4.304365 4.992677 0.000000 10 H 1.087457 2.468965 4.306622 2.493894 0.000000 11 O 4.506724 5.744884 4.753994 3.864597 5.409531 12 S 4.988687 5.669473 4.172386 4.935421 5.969254 13 O 6.342945 6.847117 5.007706 6.281928 7.352571 14 C 3.728339 5.317744 4.619326 2.702622 4.623708 15 H 4.069653 5.922366 5.555018 2.490774 4.787850 16 H 4.619074 6.009400 4.921092 3.710509 5.567088 17 C 4.240615 4.615687 2.691780 4.631856 5.326459 18 H 4.929861 5.541361 3.677506 4.937018 6.009891 19 H 4.867854 4.770770 2.458258 5.572491 5.930288 11 12 13 14 15 11 O 0.000000 12 S 1.507015 0.000000 13 O 2.647016 1.435433 0.000000 14 C 1.863236 2.974398 4.035470 0.000000 15 H 2.293007 3.688225 4.749092 1.086943 0.000000 16 H 2.181664 3.011598 3.723116 1.087662 1.824090 17 C 2.801691 2.223352 2.859668 2.828394 3.898106 18 H 2.882364 2.532397 2.846594 2.695386 3.737446 19 H 3.680367 2.726235 3.011202 3.910854 4.975940 16 17 18 19 16 H 0.000000 17 C 2.676764 0.000000 18 H 2.133752 1.086853 0.000000 19 H 3.710909 1.084029 1.782810 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0730962 0.7021400 0.5976620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7844748073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= -0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 -0.000017 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120315623954E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.31D-06 Max=7.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-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 0.001484352 0.002272975 0.000006175 2 6 -0.001830528 0.001483521 0.002336327 3 6 0.003212445 0.001654881 -0.004489421 4 6 0.001579702 -0.004980245 -0.004380121 5 6 -0.003296178 -0.000305101 0.002438820 6 6 0.000268512 -0.002360783 0.000735917 7 1 -0.000094825 -0.000016685 -0.000003297 8 1 -0.000051861 0.000097656 0.000047882 9 1 -0.000196413 -0.000071528 0.000078968 10 1 -0.000069025 0.000119437 0.000061187 11 8 0.022659560 0.012888883 0.020326311 12 16 0.014536631 -0.011178124 0.015416874 13 8 -0.000087421 0.001985378 0.001940351 14 6 -0.024064061 -0.006772367 -0.019459900 15 1 -0.001309860 -0.000513244 -0.001525220 16 1 0.000992450 0.000325492 0.000981239 17 6 -0.014202500 0.005783707 -0.014620891 18 1 0.000867929 -0.000682737 0.000868655 19 1 -0.000398910 0.000268882 -0.000759856 ------------------------------------------------------------------- Cartesian Forces: Max 0.024064061 RMS 0.007559552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001697 at pt 25 Maximum DWI gradient std dev = 0.005514837 at pt 12 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.34603 # 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 2.771144 -1.129031 -0.431397 2 6 0 1.605777 -1.547424 0.152631 3 6 0 0.642671 -0.595820 0.644645 4 6 0 0.935045 0.793256 0.511982 5 6 0 2.162033 1.196239 -0.116588 6 6 0 3.058072 0.264486 -0.570531 7 1 0 3.501513 -1.848247 -0.803071 8 1 0 1.381814 -2.607365 0.259804 9 1 0 2.362707 2.262192 -0.224618 10 1 0 3.991901 0.560973 -1.042466 11 8 0 -1.333522 1.222480 -0.462079 12 16 0 -1.906541 -0.183761 -0.554744 13 8 0 -3.205387 -0.640189 -0.143028 14 6 0 -0.103264 1.734347 0.776064 15 1 0 0.020731 2.771021 0.470271 16 1 0 -0.786952 1.598761 1.612327 17 6 0 -0.650223 -1.016336 1.047937 18 1 0 -1.165302 -0.496441 1.852240 19 1 0 -0.871957 -2.077256 1.088424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369022 0.000000 3 C 2.443886 1.440556 0.000000 4 C 2.820712 2.461260 1.425698 0.000000 5 C 2.424253 2.812399 2.469699 1.436314 0.000000 6 C 1.429537 2.432106 2.837418 2.441040 1.370078 7 H 1.090345 2.144219 3.440557 3.910712 3.396228 8 H 2.143238 1.088632 2.177326 3.439102 3.901002 9 H 3.421984 3.902363 3.447082 2.176827 1.090044 10 H 2.172502 3.401055 3.924519 3.437242 2.146912 11 O 4.730626 4.085304 2.904546 2.505877 3.512685 12 S 4.773833 3.833580 2.847245 3.188585 4.318527 13 O 6.003420 4.904875 3.928097 4.430235 5.672951 14 C 4.233098 3.752268 2.450178 1.426000 2.493584 15 H 4.856767 4.611099 3.428241 2.179281 2.722043 16 H 4.927242 4.213591 2.792207 2.196559 3.442047 17 C 3.729193 2.484585 1.418116 2.464740 3.763029 18 H 4.594647 3.416448 2.176449 2.805542 4.220499 19 H 4.059701 2.701036 2.164646 3.440550 4.623086 6 7 8 9 10 6 C 0.000000 7 H 2.171257 0.000000 8 H 3.427364 2.489796 0.000000 9 H 2.143366 4.304323 4.990932 0.000000 10 H 1.087503 2.470249 4.306602 2.493451 0.000000 11 O 4.496177 5.737874 4.749934 3.847011 5.397645 12 S 4.984832 5.663852 4.165408 4.931343 5.965242 13 O 6.342879 6.846720 5.007442 6.279661 7.352056 14 C 3.737359 5.321942 4.617624 2.713116 4.631872 15 H 4.073258 5.922405 5.551926 2.495322 4.789873 16 H 4.618373 6.008906 4.921825 3.706058 5.564384 17 C 4.243983 4.621170 2.698463 4.630971 5.329822 18 H 4.928054 5.536896 3.671465 4.936623 6.007844 19 H 4.866314 4.770476 2.459088 5.569376 5.929423 11 12 13 14 15 11 O 0.000000 12 S 1.521332 0.000000 13 O 2.659926 1.436955 0.000000 14 C 1.818939 2.949915 4.013268 0.000000 15 H 2.258596 3.673659 4.735011 1.087923 0.000000 16 H 2.177955 3.021103 3.734032 1.088646 1.825058 17 C 2.785559 2.200024 2.844073 2.817683 3.889466 18 H 2.887742 2.537868 2.857220 2.694902 3.740698 19 H 3.674964 2.712137 3.004419 3.900869 4.968380 16 17 18 19 16 H 0.000000 17 C 2.678799 0.000000 18 H 2.142564 1.087428 0.000000 19 H 3.714136 1.084600 1.780012 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0834291 0.7040302 0.5985054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0221737333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= -0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 -0.000019 -0.000013 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) = -0.166091669959E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-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=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-09 Max=1.25D-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 0.001955330 0.002808991 -0.000000875 2 6 -0.002266496 0.001762485 0.002965165 3 6 0.003786852 0.001471662 -0.005703994 4 6 0.001883981 -0.005607634 -0.005637145 5 6 -0.003971432 -0.000281014 0.003187623 6 6 0.000381130 -0.003022051 0.000946768 7 1 -0.000124046 -0.000029053 -0.000015665 8 1 -0.000054289 0.000109993 0.000045433 9 1 -0.000233999 -0.000083759 0.000091150 10 1 -0.000095434 0.000151827 0.000055870 11 8 0.028383337 0.017216954 0.025466652 12 16 0.017863023 -0.014741228 0.018936789 13 8 -0.000260282 0.002379725 0.002481168 14 6 -0.030140967 -0.008645462 -0.024483362 15 1 -0.001519239 -0.000601488 -0.001741763 16 1 0.001257952 0.000468915 0.001144583 17 6 -0.017425450 0.007165782 -0.017840539 18 1 0.001083936 -0.000852604 0.001050638 19 1 -0.000503907 0.000327958 -0.000948498 ------------------------------------------------------------------- Cartesian Forces: Max 0.030140967 RMS 0.009465891 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 = 0.000004952 at pt 27 Maximum DWI gradient std dev = 0.004459466 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.61529 # 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 2.772398 -1.127266 -0.431388 2 6 0 1.604354 -1.546349 0.154509 3 6 0 0.645003 -0.595007 0.640995 4 6 0 0.936197 0.789828 0.508358 5 6 0 2.159558 1.196096 -0.114540 6 6 0 3.058321 0.262566 -0.569917 7 1 0 3.500600 -1.848515 -0.803224 8 1 0 1.381474 -2.606606 0.260105 9 1 0 2.361025 2.261621 -0.223960 10 1 0 3.991142 0.562117 -1.042085 11 8 0 -1.320104 1.230831 -0.450011 12 16 0 -1.902317 -0.187324 -0.550277 13 8 0 -3.205528 -0.639061 -0.141840 14 6 0 -0.122236 1.728878 0.760504 15 1 0 0.009689 2.766646 0.457648 16 1 0 -0.778252 1.602313 1.621495 17 6 0 -0.661115 -1.011882 1.036760 18 1 0 -1.157511 -0.502547 1.860373 19 1 0 -0.875814 -2.074816 1.081242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372310 0.000000 3 C 2.441131 1.435993 0.000000 4 C 2.816027 2.455477 1.421322 0.000000 5 C 2.423629 2.810986 2.464297 1.431665 0.000000 6 C 1.425684 2.431252 2.832993 2.438051 1.373544 7 H 1.090293 2.145764 3.436784 3.906054 3.397401 8 H 2.145059 1.088563 2.175775 3.434482 3.899527 9 H 3.420060 3.900824 3.442848 2.175453 1.089911 10 H 2.170784 3.402091 3.920248 3.433426 2.148713 11 O 4.723298 4.078067 2.895794 2.490753 3.495968 12 S 4.769758 3.826280 2.841509 3.183189 4.313066 13 O 6.004813 4.903668 3.929549 4.429262 5.670334 14 C 4.237579 3.751727 2.450179 1.437245 2.501228 15 H 4.856491 4.608338 3.426069 2.183758 2.723226 16 H 4.926667 4.212236 2.795577 2.199668 3.436503 17 C 3.736012 2.489251 1.427010 2.465111 3.762559 18 H 4.592018 3.409896 2.178184 2.807453 4.217655 19 H 4.061447 2.699879 2.167149 3.437698 4.619766 6 7 8 9 10 6 C 0.000000 7 H 2.169494 0.000000 8 H 3.425332 2.489190 0.000000 9 H 2.145258 4.304346 4.989336 0.000000 10 H 1.087579 2.471605 4.306608 2.492975 0.000000 11 O 4.485814 5.731171 4.746442 3.829405 5.385821 12 S 4.981036 5.658184 4.158476 4.927464 5.961241 13 O 6.342869 6.846339 5.007332 6.277516 7.351552 14 C 3.746470 5.326154 4.616055 2.723889 4.640101 15 H 4.076821 5.922496 5.549113 2.499684 4.791775 16 H 4.616979 6.007998 4.922682 3.700736 5.560915 17 C 4.247332 4.626593 2.705274 4.630179 5.333156 18 H 4.925947 5.532122 3.665292 4.936108 6.005531 19 H 4.864885 4.770265 2.460166 5.566450 5.928676 11 12 13 14 15 11 O 0.000000 12 S 1.536290 0.000000 13 O 2.673254 1.438487 0.000000 14 C 1.774341 2.925519 3.990996 0.000000 15 H 2.225067 3.660276 4.721848 1.089077 0.000000 16 H 2.173186 3.030332 3.744967 1.089807 1.825119 17 C 2.770291 2.176962 2.828804 2.806861 3.881059 18 H 2.892907 2.542702 2.867380 2.694581 3.744011 19 H 3.670072 2.697811 2.997480 3.890866 4.961123 16 17 18 19 16 H 0.000000 17 C 2.681352 0.000000 18 H 2.152054 1.088196 0.000000 19 H 3.717885 1.085313 1.777196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0934157 0.7058938 0.5992997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2579477242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= -0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 -0.000019 -0.000011 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) = -0.220923813894E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-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=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-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 0.002318795 0.003133661 0.000057454 2 6 -0.002539276 0.001882135 0.003436272 3 6 0.003809588 0.000960208 -0.006722333 4 6 0.001766968 -0.005619940 -0.006754151 5 6 -0.004402361 -0.000209518 0.003781699 6 6 0.000458887 -0.003449109 0.001181781 7 1 -0.000145614 -0.000041396 -0.000023389 8 1 -0.000045131 0.000110010 0.000043596 9 1 -0.000259174 -0.000087409 0.000102686 10 1 -0.000119692 0.000180327 0.000051805 11 8 0.032691332 0.020844294 0.029565948 12 16 0.020784070 -0.017790731 0.021946116 13 8 -0.000333077 0.002835397 0.002938532 14 6 -0.034694988 -0.010304212 -0.028512045 15 1 -0.001647173 -0.000658853 -0.001858878 16 1 0.001452343 0.000594334 0.001152528 17 6 -0.019692318 0.008216874 -0.020345401 18 1 0.001218707 -0.000973829 0.001101562 19 1 -0.000621886 0.000377758 -0.001143783 ------------------------------------------------------------------- Cartesian Forces: Max 0.034694988 RMS 0.010968522 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 = 0.000006892 at pt 28 Maximum DWI gradient std dev = 0.003719776 at pt 25 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.88455 # 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 2.773675 -1.125580 -0.431331 2 6 0 1.602983 -1.545368 0.156388 3 6 0 0.646949 -0.594616 0.637259 4 6 0 0.937049 0.786908 0.504581 5 6 0 2.157183 1.196014 -0.112449 6 6 0 3.058573 0.260697 -0.569238 7 1 0 3.499677 -1.848819 -0.803382 8 1 0 1.381258 -2.605968 0.260376 9 1 0 2.359401 2.261111 -0.223292 10 1 0 3.990335 0.563303 -1.041759 11 8 0 -1.306754 1.239526 -0.437864 12 16 0 -1.898008 -0.191040 -0.545744 13 8 0 -3.205653 -0.637857 -0.140618 14 6 0 -0.141112 1.723201 0.744810 15 1 0 -0.000722 2.762451 0.445940 16 1 0 -0.769441 1.606199 1.629199 17 6 0 -0.671771 -1.007442 1.025651 18 1 0 -1.149968 -0.508612 1.867511 19 1 0 -0.880030 -2.072365 1.073594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375556 0.000000 3 C 2.438600 1.431491 0.000000 4 C 2.811892 2.450351 1.417876 0.000000 5 C 2.423127 2.809730 2.459517 1.427172 0.000000 6 C 1.421952 2.430461 2.828980 2.435334 1.376946 7 H 1.090218 2.147251 3.433151 3.901908 3.398630 8 H 2.146818 1.088507 2.174117 3.430534 3.898220 9 H 3.418271 3.899436 3.439217 2.173972 1.089775 10 H 2.169150 3.403160 3.916390 3.429829 2.150439 11 O 4.716319 4.071282 2.887372 2.475422 3.479460 12 S 4.765614 3.818918 2.835344 3.177596 4.307695 13 O 6.006226 4.902527 3.930586 4.428117 5.667794 14 C 4.242033 3.751219 2.450486 1.448028 2.508979 15 H 4.856302 4.605758 3.424322 2.187606 2.724349 16 H 4.925654 4.210693 2.798873 2.201843 3.430265 17 C 3.742706 2.493890 1.435373 2.465666 3.762109 18 H 4.589150 3.403167 2.179410 2.809197 4.214645 19 H 4.063343 2.698953 2.169284 3.435258 4.616672 6 7 8 9 10 6 C 0.000000 7 H 2.167822 0.000000 8 H 3.423362 2.488484 0.000000 9 H 2.147132 4.304446 4.987900 0.000000 10 H 1.087671 2.473035 4.306636 2.492466 0.000000 11 O 4.475650 5.724793 4.743498 3.811871 5.374115 12 S 4.977180 5.652399 4.151541 4.923672 5.957152 13 O 6.342842 6.845958 5.007396 6.275402 7.350993 14 C 3.755479 5.330250 4.614541 2.734800 4.648230 15 H 4.080275 5.922618 5.546550 2.503876 4.793541 16 H 4.614888 6.006660 4.923569 3.694629 5.556719 17 C 4.250566 4.631874 2.712169 4.629395 5.336353 18 H 4.923555 5.527117 3.659083 4.935432 6.002964 19 H 4.863607 4.770204 2.461601 5.563707 5.928063 11 12 13 14 15 11 O 0.000000 12 S 1.551690 0.000000 13 O 2.686772 1.440037 0.000000 14 C 1.729561 2.901127 3.968626 0.000000 15 H 2.192288 3.647772 4.709323 1.090446 0.000000 16 H 2.167003 3.038768 3.755419 1.091161 1.824267 17 C 2.755712 2.153939 2.813776 2.795869 3.872785 18 H 2.897468 2.546412 2.876652 2.694297 3.747196 19 H 3.665409 2.682893 2.990092 3.880776 4.954046 16 17 18 19 16 H 0.000000 17 C 2.684200 0.000000 18 H 2.161947 1.089143 0.000000 19 H 3.721929 1.086154 1.774400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1032101 0.7077650 0.6000653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4976580398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= -0.000019 -0.000033 -0.000031 Rot= 1.000000 0.000003 -0.000017 -0.000009 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) = -0.282117494876E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.90D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-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 0.002527952 0.003214759 0.000195412 2 6 -0.002618343 0.001830429 0.003701466 3 6 0.003271708 0.000271562 -0.007496157 4 6 0.001201884 -0.005126375 -0.007654438 5 6 -0.004567264 -0.000112049 0.004160051 6 6 0.000487127 -0.003582735 0.001437730 7 1 -0.000156282 -0.000051538 -0.000023193 8 1 -0.000025065 0.000098411 0.000046179 9 1 -0.000270667 -0.000082975 0.000116337 10 1 -0.000138683 0.000202642 0.000053338 11 8 0.035072068 0.023337806 0.032181249 12 16 0.023201690 -0.020066335 0.024334590 13 8 -0.000261459 0.003364150 0.003283553 14 6 -0.037219850 -0.011544697 -0.031116211 15 1 -0.001683422 -0.000680057 -0.001876993 16 1 0.001546272 0.000680480 0.001015232 17 6 -0.020878293 0.008867375 -0.022048969 18 1 0.001255427 -0.001035467 0.001022431 19 1 -0.000744803 0.000414614 -0.001331607 ------------------------------------------------------------------- Cartesian Forces: Max 0.037219850 RMS 0.011933682 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 = 0.000007637 at pt 19 Maximum DWI gradient std dev = 0.003119709 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.15381 # 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 2.774951 -1.123996 -0.431188 2 6 0 1.601686 -1.544498 0.158252 3 6 0 0.648405 -0.594610 0.633385 4 6 0 0.937479 0.784482 0.500607 5 6 0 2.154906 1.195986 -0.110331 6 6 0 3.058812 0.258927 -0.568462 7 1 0 3.498768 -1.849152 -0.803502 8 1 0 1.381195 -2.605459 0.260670 9 1 0 2.357823 2.260668 -0.222565 10 1 0 3.989484 0.564542 -1.041421 11 8 0 -1.293575 1.248475 -0.425661 12 16 0 -1.893515 -0.194917 -0.541053 13 8 0 -3.205717 -0.636502 -0.139350 14 6 0 -0.159761 1.717325 0.729009 15 1 0 -0.010556 2.758427 0.434996 16 1 0 -0.760743 1.610285 1.635301 17 6 0 -0.682225 -1.003000 1.014448 18 1 0 -1.142845 -0.514585 1.873468 19 1 0 -0.884750 -2.069868 1.065270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378700 0.000000 3 C 2.436342 1.427159 0.000000 4 C 2.808350 2.445920 1.415305 0.000000 5 C 2.422751 2.808637 2.455381 1.422923 0.000000 6 C 1.418414 2.429748 2.825425 2.432934 1.380221 7 H 1.090128 2.148652 3.429736 3.898323 3.399900 8 H 2.148478 1.088460 2.172420 3.427266 3.897083 9 H 3.416647 3.898212 3.436186 2.172437 1.089642 10 H 2.167634 3.404240 3.912981 3.426508 2.152052 11 O 4.709730 4.064995 2.879207 2.459850 3.463266 12 S 4.761285 3.811407 2.828502 3.171562 4.302307 13 O 6.007597 4.901443 3.931048 4.426603 5.665257 14 C 4.246375 3.750726 2.450984 1.458184 2.516738 15 H 4.856186 4.603377 3.422930 2.190785 2.725404 16 H 4.924206 4.208967 2.801981 2.203053 3.423432 17 C 3.749209 2.498507 1.443110 2.466285 3.761645 18 H 4.586060 3.396342 2.180089 2.810707 4.211493 19 H 4.065400 2.698344 2.171054 3.433173 4.613821 6 7 8 9 10 6 C 0.000000 7 H 2.166288 0.000000 8 H 3.421486 2.487685 0.000000 9 H 2.148953 4.304633 4.986633 0.000000 10 H 1.087769 2.474536 4.306684 2.491925 0.000000 11 O 4.465744 5.718794 4.741123 3.794534 5.362615 12 S 4.973155 5.646423 4.144538 4.919879 5.952884 13 O 6.342733 6.845564 5.007651 6.273237 7.350317 14 C 3.764249 5.334152 4.613063 2.745714 4.656133 15 H 4.083558 5.922754 5.544244 2.507861 4.795129 16 H 4.612130 6.004906 4.924430 3.687834 5.551854 17 C 4.253636 4.636983 2.719146 4.628566 5.339349 18 H 4.920901 5.521939 3.652896 4.934578 6.000158 19 H 4.862515 4.770352 2.463483 5.561146 5.927599 11 12 13 14 15 11 O 0.000000 12 S 1.567362 0.000000 13 O 2.700259 1.441609 0.000000 14 C 1.684819 2.876739 3.946188 0.000000 15 H 2.160284 3.635994 4.697284 1.092063 0.000000 16 H 2.159255 3.046054 3.765015 1.092704 1.822566 17 C 2.741679 2.130682 2.798854 2.784710 3.864614 18 H 2.901223 2.548648 2.884743 2.694005 3.750186 19 H 3.660794 2.667081 2.982035 3.870595 4.947110 16 17 18 19 16 H 0.000000 17 C 2.687170 0.000000 18 H 2.172049 1.090246 0.000000 19 H 3.726102 1.087109 1.771638 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129375 0.7096719 0.6008182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7455033025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= -0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 -0.000014 -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) = -0.346526644015E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.86D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.43D-06 Max=6.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.53D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-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 0.002577767 0.003079509 0.000409790 2 6 -0.002526570 0.001630522 0.003761424 3 6 0.002306258 -0.000424592 -0.008046564 4 6 0.000297582 -0.004346181 -0.008317562 5 6 -0.004504858 -0.000009196 0.004315830 6 6 0.000464888 -0.003440318 0.001707818 7 1 -0.000154913 -0.000057674 -0.000013315 8 1 0.000003047 0.000077904 0.000055710 9 1 -0.000269360 -0.000072536 0.000134279 10 1 -0.000150475 0.000217502 0.000063153 11 8 0.035294208 0.024510820 0.033052302 12 16 0.025067455 -0.021518576 0.026058407 13 8 -0.000037839 0.003958343 0.003517123 14 6 -0.037539443 -0.012163739 -0.032039091 15 1 -0.001625584 -0.000660770 -0.001804545 16 1 0.001536065 0.000718795 0.000779287 17 6 -0.021078729 0.009106936 -0.022982211 18 1 0.001200644 -0.001041894 0.000843452 19 1 -0.000860144 0.000435144 -0.001495287 ------------------------------------------------------------------- Cartesian Forces: Max 0.037539443 RMS 0.012315113 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 = 0.000007776 at pt 29 Maximum DWI gradient std dev = 0.002780171 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.42307 # 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 2.776216 -1.122525 -0.430922 2 6 0 1.600469 -1.543757 0.160098 3 6 0 0.649302 -0.594937 0.629288 4 6 0 0.937401 0.782486 0.496363 5 6 0 2.152709 1.196007 -0.108189 6 6 0 3.059029 0.257289 -0.567549 7 1 0 3.497901 -1.849503 -0.803530 8 1 0 1.381310 -2.605090 0.261044 9 1 0 2.356283 2.260296 -0.221713 10 1 0 3.988592 0.565847 -1.040999 11 8 0 -1.280719 1.257611 -0.413472 12 16 0 -1.888727 -0.198992 -0.536105 13 8 0 -3.205671 -0.634916 -0.138014 14 6 0 -0.178031 1.711319 0.713189 15 1 0 -0.019783 2.754616 0.424732 16 1 0 -0.752316 1.614477 1.639781 17 6 0 -0.692563 -0.998533 1.002957 18 1 0 -1.136258 -0.520475 1.878137 19 1 0 -0.890100 -2.067304 1.056076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381709 0.000000 3 C 2.434370 1.423066 0.000000 4 C 2.805381 2.442159 1.413494 0.000000 5 C 2.422501 2.807713 2.451854 1.418963 0.000000 6 C 1.415110 2.429121 2.822320 2.430853 1.383336 7 H 1.090029 2.149955 3.426575 3.895285 3.401201 8 H 2.150018 1.088416 2.170749 3.424632 3.896117 9 H 3.415200 3.897159 3.433707 2.170894 1.089514 10 H 2.166253 3.405319 3.910005 3.423475 2.153533 11 O 4.703623 4.059297 2.871283 2.444095 3.447523 12 S 4.756644 3.803627 2.820727 3.164852 4.296782 13 O 6.008871 4.900393 3.930797 4.424536 5.662633 14 C 4.250557 3.750265 2.451598 1.467628 2.524392 15 H 4.856128 4.601223 3.421845 2.193315 2.726350 16 H 4.922350 4.207077 2.804842 2.203351 3.416092 17 C 3.755504 2.503134 1.450214 2.466871 3.761147 18 H 4.582758 3.389460 2.180228 2.811951 4.208219 19 H 4.067633 2.698113 2.172503 3.431376 4.611225 6 7 8 9 10 6 C 0.000000 7 H 2.164917 0.000000 8 H 3.419725 2.486802 0.000000 9 H 2.150696 4.304910 4.985540 0.000000 10 H 1.087866 2.476103 4.306748 2.491349 0.000000 11 O 4.456208 5.713275 4.739391 3.777556 5.351445 12 S 4.968849 5.640165 4.137378 4.915999 5.948343 13 O 6.342476 6.845145 5.008116 6.270932 7.349466 14 C 3.772671 5.337823 4.611655 2.756476 4.663693 15 H 4.086605 5.922891 5.542229 2.511559 4.796472 16 H 4.608754 6.002771 4.925243 3.680438 5.546387 17 C 4.256527 4.641932 2.726245 4.627661 5.342121 18 H 4.918000 5.516618 3.646746 4.933548 5.997128 19 H 4.861636 4.770757 2.465886 5.558765 5.927297 11 12 13 14 15 11 O 0.000000 12 S 1.583164 0.000000 13 O 2.713482 1.443208 0.000000 14 C 1.640469 2.852456 3.923770 0.000000 15 H 2.129218 3.624909 4.685670 1.093947 0.000000 16 H 2.149979 3.051980 3.773497 1.094419 1.820127 17 C 2.728074 2.106842 2.783836 2.773446 3.856567 18 H 2.904124 2.549142 2.891441 2.693734 3.753015 19 H 3.656121 2.650073 2.973122 3.860389 4.940340 16 17 18 19 16 H 0.000000 17 C 2.690156 0.000000 18 H 2.182257 1.091487 0.000000 19 H 3.730310 1.088170 1.768914 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1227004 0.7116410 0.6015718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0043533187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= -0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 -0.000010 -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) = -0.410916024113E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.62D-06 Max=6.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-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 0.002485111 0.002780681 0.000689487 2 6 -0.002310889 0.001321499 0.003640277 3 6 0.001086759 -0.001004117 -0.008422019 4 6 -0.000780259 -0.003490932 -0.008748776 5 6 -0.004273024 0.000082240 0.004268720 6 6 0.000398349 -0.003076968 0.001983631 7 1 -0.000141566 -0.000058565 0.000007264 8 1 0.000035402 0.000051798 0.000073498 9 1 -0.000256978 -0.000058464 0.000157944 10 1 -0.000154010 0.000224287 0.000082677 11 8 0.033285039 0.024328179 0.032030961 12 16 0.026343400 -0.022213225 0.027080267 13 8 0.000320780 0.004599948 0.003658091 14 6 -0.035651193 -0.011980406 -0.031127601 15 1 -0.001477079 -0.000598559 -0.001652521 16 1 0.001435418 0.000710301 0.000503424 17 6 -0.020463702 0.008951430 -0.023208889 18 1 0.001072883 -0.001005223 0.000603234 19 1 -0.000954441 0.000436094 -0.001619667 ------------------------------------------------------------------- Cartesian Forces: Max 0.035651193 RMS 0.012113431 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= -0.0010964251 Current lowest Hessian eigenvalue = 0.0002123750 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007737 at pt 29 Maximum DWI gradient std dev = 0.002570150 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.69233 # 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 2.777464 -1.121168 -0.430481 2 6 0 1.599326 -1.543158 0.161934 3 6 0 0.649567 -0.595547 0.624821 4 6 0 0.936739 0.780835 0.491738 5 6 0 2.150557 1.196070 -0.106011 6 6 0 3.059211 0.255803 -0.566446 7 1 0 3.497106 -1.849857 -0.803393 8 1 0 1.381633 -2.604873 0.261577 9 1 0 2.354766 2.259996 -0.220649 10 1 0 3.987663 0.567237 -1.040402 11 8 0 -1.268415 1.266890 -0.401429 12 16 0 -1.883503 -0.203347 -0.530774 13 8 0 -3.205461 -0.632992 -0.136566 14 6 0 -0.195704 1.705327 0.697519 15 1 0 -0.028304 2.751104 0.415115 16 1 0 -0.744249 1.618719 1.642720 17 6 0 -0.702929 -0.994013 0.990930 18 1 0 -1.130289 -0.526350 1.881436 19 1 0 -0.896213 -2.064666 1.045785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384572 0.000000 3 C 2.432670 1.419251 0.000000 4 C 2.802922 2.439003 1.412306 0.000000 5 C 2.422372 2.806959 2.448873 1.415301 0.000000 6 C 1.412061 2.428592 2.819627 2.429053 1.386273 7 H 1.089925 2.151160 3.423677 3.892735 3.402529 8 H 2.151434 1.088374 2.169160 3.422561 3.895322 9 H 3.413938 3.896285 3.431713 2.169381 1.089395 10 H 2.165017 3.406396 3.907420 3.420704 2.154873 11 O 4.698170 4.054342 2.863655 2.428313 3.432442 12 S 4.751532 3.795396 2.811701 3.157199 4.290971 13 O 6.009999 4.899335 3.929676 4.421707 5.659800 14 C 4.254548 3.749885 2.452303 1.476299 2.531787 15 H 4.856115 4.599344 3.421047 2.195254 2.727111 16 H 4.920122 4.205061 2.807457 2.202846 3.408312 17 C 3.761610 2.507823 1.456728 2.467345 3.760602 18 H 4.579224 3.382511 2.179851 2.812933 4.204833 19 H 4.070068 2.698310 2.173696 3.429804 4.608887 6 7 8 9 10 6 C 0.000000 7 H 2.163723 0.000000 8 H 3.418092 2.485847 0.000000 9 H 2.152349 4.305278 4.984624 0.000000 10 H 1.087957 2.477734 4.306835 2.490739 0.000000 11 O 4.447232 5.708404 4.738447 3.761168 5.340802 12 S 4.964122 5.633495 4.129922 4.911941 5.943409 13 O 6.341992 6.844693 5.008819 6.268379 7.348368 14 C 3.780635 5.341246 4.610408 2.766874 4.670780 15 H 4.089344 5.923016 5.540576 2.514837 4.797478 16 H 4.604808 6.000298 4.926019 3.672502 5.540375 17 C 4.259244 4.646758 2.733537 4.626662 5.344668 18 H 4.914854 5.511148 3.640598 4.932351 5.993872 19 H 4.860992 4.771462 2.468884 5.556566 5.927169 11 12 13 14 15 11 O 0.000000 12 S 1.598956 0.000000 13 O 2.726142 1.444842 0.000000 14 C 1.597067 2.828498 3.901547 0.000000 15 H 2.099408 3.614589 4.674483 1.096095 0.000000 16 H 2.139412 3.056453 3.780692 1.096270 1.817109 17 C 2.714797 2.081944 2.768438 2.762210 3.848713 18 H 2.906246 2.547630 2.896558 2.693601 3.755818 19 H 3.651332 2.631498 2.963152 3.850305 4.933827 16 17 18 19 16 H 0.000000 17 C 2.693123 0.000000 18 H 2.192563 1.092861 0.000000 19 H 3.734535 1.089341 1.766216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1325857 0.7137021 0.6023380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2759870979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= -0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 -0.000004 -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) = -0.472140435742E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=7.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-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 0.002273465 0.002373032 0.001022106 2 6 -0.002022063 0.000944611 0.003365624 3 6 -0.000230140 -0.001402602 -0.008669166 4 6 -0.001863341 -0.002710602 -0.008952917 5 6 -0.003921660 0.000149002 0.004042892 6 6 0.000296819 -0.002556681 0.002255298 7 1 -0.000116707 -0.000053452 0.000039664 8 1 0.000068026 0.000023266 0.000099883 9 1 -0.000235169 -0.000042791 0.000188139 10 1 -0.000148431 0.000222548 0.000112696 11 8 0.029066404 0.022836419 0.029053762 12 16 0.026974240 -0.022248586 0.027329601 13 8 0.000783630 0.005266544 0.003733604 14 6 -0.031641495 -0.010860864 -0.028307300 15 1 -0.001246028 -0.000493482 -0.001432392 16 1 0.001266735 0.000661570 0.000243076 17 6 -0.019183915 0.008417423 -0.022770613 18 1 0.000894027 -0.000939589 0.000337809 19 1 -0.001014397 0.000414232 -0.001691768 ------------------------------------------------------------------- Cartesian Forces: Max 0.031641495 RMS 0.011356956 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 = 0.000007639 at pt 29 Maximum DWI gradient std dev = 0.002596276 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.96155 # 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 2.778696 -1.119920 -0.429785 2 6 0 1.598237 -1.542723 0.163771 3 6 0 0.649092 -0.596405 0.619753 4 6 0 0.935402 0.779425 0.486557 5 6 0 2.148403 1.196169 -0.103775 6 6 0 3.059346 0.254488 -0.565067 7 1 0 3.496433 -1.850191 -0.802970 8 1 0 1.382205 -2.604828 0.262379 9 1 0 2.353262 2.259770 -0.219235 10 1 0 3.986708 0.568737 -1.039495 11 8 0 -1.257046 1.276276 -0.389766 12 16 0 -1.877644 -0.208123 -0.524898 13 8 0 -3.205012 -0.630564 -0.134936 14 6 0 -0.212432 1.699602 0.682299 15 1 0 -0.035921 2.748044 0.406175 16 1 0 -0.736571 1.622993 1.644294 17 6 0 -0.713521 -0.989414 0.978027 18 1 0 -1.125008 -0.532358 1.883261 19 1 0 -0.903254 -2.061967 1.034074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387283 0.000000 3 C 2.431216 1.415738 0.000000 4 C 2.800879 2.436372 1.411602 0.000000 5 C 2.422358 2.806384 2.446374 1.411928 0.000000 6 C 1.409277 2.428171 2.817293 2.427470 1.389017 7 H 1.089821 2.152271 3.421033 3.890583 3.403875 8 H 2.152727 1.088330 2.167703 3.420973 3.894702 9 H 3.412862 3.895601 3.430135 2.167923 1.089286 10 H 2.163932 3.407478 3.905168 3.418141 2.156063 11 O 4.693672 4.050406 2.856470 2.412806 3.418375 12 S 4.745727 3.786445 2.800962 3.148257 4.284675 13 O 6.010920 4.898209 3.927447 4.417844 5.656587 14 C 4.258319 3.749675 2.453117 1.484104 2.538681 15 H 4.856135 4.597816 3.420555 2.196678 2.727571 16 H 4.917568 4.202979 2.809889 2.201694 3.400147 17 C 3.767565 2.512645 1.462714 2.467646 3.760010 18 H 4.575403 3.375432 2.178987 2.813688 4.201349 19 H 4.072725 2.698981 2.174699 3.428402 4.606817 6 7 8 9 10 6 C 0.000000 7 H 2.162711 0.000000 8 H 3.416601 2.484835 0.000000 9 H 2.153905 4.305736 4.983896 0.000000 10 H 1.088041 2.479421 4.306951 2.490093 0.000000 11 O 4.439146 5.704479 4.738555 3.745752 5.331014 12 S 4.958779 5.626225 4.121967 4.907595 5.937925 13 O 6.341175 6.844203 5.009803 6.265424 7.346930 14 C 3.787982 5.344411 4.609482 2.776569 4.677201 15 H 4.091676 5.923118 5.539405 2.517488 4.798009 16 H 4.600333 5.997535 4.926802 3.664054 5.533854 17 C 4.261802 4.651515 2.741128 4.625558 5.346997 18 H 4.911441 5.505473 3.634351 4.931006 5.990371 19 H 4.860598 4.772506 2.472556 5.554555 5.927227 11 12 13 14 15 11 O 0.000000 12 S 1.614572 0.000000 13 O 2.737800 1.446524 0.000000 14 C 1.555553 2.805293 3.879830 0.000000 15 H 2.071417 3.605242 4.663789 1.098468 0.000000 16 H 2.128029 3.059482 3.786473 1.098191 1.813722 17 C 2.701782 2.055330 2.752269 2.751246 3.841191 18 H 2.907790 2.543780 2.899858 2.693835 3.758847 19 H 3.646417 2.610856 2.951878 3.840623 4.927751 16 17 18 19 16 H 0.000000 17 C 2.696129 0.000000 18 H 2.203072 1.094381 0.000000 19 H 3.738861 1.090647 1.763519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1426609 0.7158931 0.6031287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5608176492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= -0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 0.000002 -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) = -0.527307653946E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-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=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.68D-07 Max=4.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001965999 0.001904560 0.001396132 2 6 -0.001706901 0.000538052 0.002957809 3 6 -0.001514642 -0.001602024 -0.008817660 4 6 -0.002803088 -0.002086246 -0.008918754 5 6 -0.003482651 0.000181110 0.003656245 6 6 0.000172736 -0.001941965 0.002509728 7 1 -0.000080651 -0.000042104 0.000085729 8 1 0.000096913 -0.000004850 0.000134191 9 1 -0.000204965 -0.000027120 0.000224869 10 1 -0.000132489 0.000211551 0.000153774 11 8 0.022798609 0.020156594 0.024202326 12 16 0.026864165 -0.021700637 0.026673649 13 8 0.001310847 0.005931874 0.003774104 14 6 -0.025722246 -0.008761622 -0.023643521 15 1 -0.000946854 -0.000350878 -0.001156863 16 1 0.001055562 0.000582191 0.000042838 17 6 -0.017330372 0.007504577 -0.021653719 18 1 0.000686128 -0.000858674 0.000078079 19 1 -0.001026101 0.000365611 -0.001698956 ------------------------------------------------------------------- Cartesian Forces: Max 0.026864165 RMS 0.010114019 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 = 0.000007339 at pt 29 Maximum DWI gradient std dev = 0.002959138 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 3.23069 # 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 2.779912 -1.118779 -0.428698 2 6 0 1.597166 -1.542489 0.165613 3 6 0 0.647693 -0.597492 0.613710 4 6 0 0.933261 0.778139 0.480566 5 6 0 2.146194 1.196293 -0.101459 6 6 0 3.059417 0.253375 -0.563279 7 1 0 3.495978 -1.850467 -0.802026 8 1 0 1.383082 -2.604995 0.263631 9 1 0 2.351765 2.259624 -0.217246 10 1 0 3.985763 0.570374 -1.038042 11 8 0 -1.247288 1.285712 -0.378904 12 16 0 -1.870873 -0.213543 -0.518275 13 8 0 -3.204206 -0.627368 -0.132993 14 6 0 -0.227591 1.694586 0.668079 15 1 0 -0.042273 2.745693 0.398056 16 1 0 -0.729267 1.627316 1.644775 17 6 0 -0.724554 -0.984750 0.963825 18 1 0 -1.120516 -0.538759 1.883433 19 1 0 -0.911397 -2.059287 1.020512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389828 0.000000 3 C 2.429960 1.412554 0.000000 4 C 2.799139 2.434189 1.411253 0.000000 5 C 2.422445 2.806008 2.444306 1.408834 0.000000 6 C 1.406784 2.427877 2.815260 2.426012 1.391528 7 H 1.089721 2.153291 3.418623 3.888718 3.405210 8 H 2.153901 1.088282 2.166430 3.419794 3.894280 9 H 3.411983 3.895133 3.428915 2.166541 1.089193 10 H 2.163010 3.408572 3.903191 3.415714 2.157076 11 O 4.690671 4.047979 2.850033 2.398147 3.405979 12 S 4.738911 3.776387 2.787828 3.137560 4.277639 13 O 6.011538 4.896916 3.923721 4.412543 5.652744 14 C 4.261808 3.749782 2.454118 1.490843 2.544669 15 H 4.856170 4.596770 3.420445 2.197668 2.727553 16 H 4.914739 4.200937 2.812274 2.200109 3.391664 17 C 3.773375 2.517658 1.468201 2.467725 3.759385 18 H 4.571182 3.368112 2.177662 2.814294 4.197808 19 H 4.075600 2.700152 2.175568 3.427139 4.605049 6 7 8 9 10 6 C 0.000000 7 H 2.161882 0.000000 8 H 3.415282 2.483801 0.000000 9 H 2.155353 4.306279 4.983383 0.000000 10 H 1.088119 2.481141 4.307118 2.489422 0.000000 11 O 4.432542 5.702037 4.740179 3.732000 5.322686 12 S 4.952555 5.618107 4.113228 4.902841 5.931683 13 O 6.339861 6.843686 5.011141 6.261840 7.345022 14 C 3.794437 5.347296 4.609147 2.784986 4.682633 15 H 4.093446 5.923183 5.538914 2.519182 4.797860 16 H 4.595361 5.994539 4.927680 3.655092 5.526856 17 C 4.264204 4.656242 2.749108 4.624353 5.349109 18 H 4.907720 5.499481 3.627822 4.929558 5.986591 19 H 4.860469 4.773909 2.476954 5.552771 5.927472 11 12 13 14 15 11 O 0.000000 12 S 1.629738 0.000000 13 O 2.747703 1.448265 0.000000 14 C 1.517608 2.783661 3.859200 0.000000 15 H 2.046283 3.597293 4.653749 1.100946 0.000000 16 H 2.116676 3.061178 3.790697 1.100063 1.810259 17 C 2.689083 2.026186 2.734851 2.741036 3.834294 18 H 2.909112 2.537125 2.900964 2.694852 3.762523 19 H 3.641456 2.587514 2.939037 3.831887 4.922464 16 17 18 19 16 H 0.000000 17 C 2.699371 0.000000 18 H 2.214026 1.096071 0.000000 19 H 3.743516 1.092132 1.760786 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1529313 0.7182607 0.6039535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8563135385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= -0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 0.000011 -0.000002 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) = -0.574122591564E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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=1.32D-02 Max=8.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-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 0.001588564 0.001418221 0.001797356 2 6 -0.001409884 0.000138760 0.002427560 3 6 -0.002642419 -0.001613609 -0.008868225 4 6 -0.003475298 -0.001636364 -0.008613963 5 6 -0.002973361 0.000173019 0.003121159 6 6 0.000045648 -0.001298880 0.002726807 7 1 -0.000033558 -0.000025116 0.000148166 8 1 0.000117624 -0.000029776 0.000173773 9 1 -0.000166756 -0.000012808 0.000266302 10 1 -0.000104143 0.000189954 0.000206135 11 8 0.014982067 0.016556983 0.017904349 12 16 0.025856567 -0.020583847 0.024894017 13 8 0.001849173 0.006559877 0.003811675 14 6 -0.018426406 -0.005830849 -0.017537502 15 1 -0.000606813 -0.000185758 -0.000845863 16 1 0.000828523 0.000484368 -0.000069180 17 6 -0.014928659 0.006186048 -0.019769968 18 1 0.000472536 -0.000775124 -0.000146215 19 1 -0.000973404 0.000284902 -0.001626384 ------------------------------------------------------------------- Cartesian Forces: Max 0.025856567 RMS 0.008535375 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 = 0.000006464 at pt 29 Maximum DWI gradient std dev = 0.003687716 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 3.49962 # 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 2.781095 -1.117760 -0.426989 2 6 0 1.596059 -1.542521 0.167414 3 6 0 0.645091 -0.598797 0.606157 4 6 0 0.930145 0.776860 0.473459 5 6 0 2.143893 1.196425 -0.099076 6 6 0 3.059409 0.252515 -0.560879 7 1 0 3.495943 -1.850617 -0.800108 8 1 0 1.384327 -2.605430 0.265602 9 1 0 2.350320 2.259574 -0.214333 10 1 0 3.984943 0.572142 -1.035632 11 8 0 -1.240306 1.295051 -0.369549 12 16 0 -1.862884 -0.219874 -0.510769 13 8 0 -3.202872 -0.622987 -0.130525 14 6 0 -0.240119 1.691006 0.655796 15 1 0 -0.046750 2.744449 0.391099 16 1 0 -0.722315 1.631722 1.644570 17 6 0 -0.736086 -0.980225 0.948017 18 1 0 -1.116976 -0.545949 1.881722 19 1 0 -0.920642 -2.056895 1.004735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392137 0.000000 3 C 2.428833 1.409770 0.000000 4 C 2.797572 2.432413 1.411133 0.000000 5 C 2.422603 2.805880 2.442659 1.406064 0.000000 6 C 1.404649 2.427747 2.813475 2.424574 1.393700 7 H 1.089635 2.154200 3.416430 3.887020 3.406457 8 H 2.154949 1.088231 2.165416 3.418972 3.894102 9 H 3.411330 3.894941 3.428016 2.165270 1.089120 10 H 2.162282 3.409675 3.901433 3.413364 2.157853 11 O 4.690056 4.047853 2.844887 2.385381 3.396422 12 S 4.730725 3.764786 2.771469 3.124611 4.269619 13 O 6.011701 4.895309 3.917920 4.405247 5.647932 14 C 4.264894 3.750435 2.455454 1.496137 2.549108 15 H 4.856195 4.596408 3.420845 2.198297 2.726823 16 H 4.911709 4.199127 2.814838 2.198388 3.383036 17 C 3.778904 2.522780 1.473093 2.467565 3.758788 18 H 4.566407 3.360442 2.175945 2.814913 4.194365 19 H 4.078562 2.701754 2.176335 3.426053 4.603679 6 7 8 9 10 6 C 0.000000 7 H 2.161239 0.000000 8 H 3.414209 2.482821 0.000000 9 H 2.156661 4.306884 4.983146 0.000000 10 H 1.088193 2.482812 4.307363 2.488765 0.000000 11 O 4.428436 5.701987 4.744035 3.721155 5.316906 12 S 4.945163 5.608927 4.103414 4.897614 5.924513 13 O 6.337813 6.843210 5.012922 6.257326 7.342495 14 C 3.799531 5.349851 4.609820 2.791195 4.686569 15 H 4.094414 5.923198 5.539398 2.519444 4.796772 16 H 4.589951 5.991396 4.928788 3.645655 5.519462 17 C 4.266403 4.660857 2.757377 4.623122 5.350964 18 H 4.903676 5.493031 3.620748 4.928139 5.982529 19 H 4.860590 4.775587 2.481953 5.551327 5.927875 11 12 13 14 15 11 O 0.000000 12 S 1.643942 0.000000 13 O 2.754572 1.450053 0.000000 14 C 1.486098 2.765086 3.840674 0.000000 15 H 2.025812 3.591506 4.644655 1.103267 0.000000 16 H 2.106736 3.061828 3.793131 1.101681 1.807135 17 C 2.677144 1.993957 2.715862 2.732554 3.828647 18 H 2.910792 2.527195 2.899316 2.697359 3.767501 19 H 3.636810 2.561098 2.924633 3.825132 4.918652 16 17 18 19 16 H 0.000000 17 C 2.703265 0.000000 18 H 2.225815 1.097942 0.000000 19 H 3.748949 1.093845 1.758013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1631894 0.7208411 0.6048110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1525056083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= -0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 0.000023 0.000001 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) = -0.611555586178E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-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=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.64D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001185072 0.000959955 0.002196128 2 6 -0.001176489 -0.000209739 0.001785398 3 6 -0.003452408 -0.001468651 -0.008772300 4 6 -0.003789372 -0.001320992 -0.008004142 5 6 -0.002416679 0.000128331 0.002463034 6 6 -0.000050557 -0.000713412 0.002875834 7 1 0.000023395 -0.000005054 0.000228735 8 1 0.000124794 -0.000048292 0.000211069 9 1 -0.000121479 -0.000001508 0.000305801 10 1 -0.000061260 0.000156401 0.000268145 11 8 0.006835244 0.012604132 0.011289837 12 16 0.023753387 -0.018832381 0.021722482 13 8 0.002318008 0.007092610 0.003875884 14 6 -0.010964800 -0.002593613 -0.011070899 15 1 -0.000278988 -0.000029239 -0.000539439 16 1 0.000614377 0.000384742 -0.000092061 17 6 -0.011985928 0.004429978 -0.016985214 18 1 0.000283384 -0.000700675 -0.000299823 19 1 -0.000839699 0.000167406 -0.001458468 ------------------------------------------------------------------- Cartesian Forces: Max 0.023753387 RMS 0.006887843 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 = 0.000004929 at pt 33 Maximum DWI gradient std dev = 0.004422887 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26848 NET REACTION COORDINATE UP TO THIS POINT = 3.76810 # 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 2.782209 -1.116909 -0.424360 2 6 0 1.594836 -1.542902 0.168984 3 6 0 0.641079 -0.600269 0.596609 4 6 0 0.925961 0.775525 0.465082 5 6 0 2.141530 1.196537 -0.096756 6 6 0 3.059334 0.251965 -0.557655 7 1 0 3.496687 -1.850555 -0.796453 8 1 0 1.385917 -2.606186 0.268548 9 1 0 2.349070 2.259628 -0.210130 10 1 0 3.984535 0.573918 -1.031650 11 8 0 -1.237528 1.304011 -0.362456 12 16 0 -1.853636 -0.227213 -0.502660 13 8 0 -3.200826 -0.616930 -0.127252 14 6 0 -0.248828 1.689705 0.646500 15 1 0 -0.048721 2.744719 0.385720 16 1 0 -0.715743 1.636240 1.644167 17 6 0 -0.747547 -0.976517 0.931093 18 1 0 -1.114487 -0.554405 1.878173 19 1 0 -0.930279 -2.055485 0.987134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394052 0.000000 3 C 2.427701 1.407505 0.000000 4 C 2.796080 2.431084 1.411122 0.000000 5 C 2.422772 2.806068 2.441438 1.403752 0.000000 6 C 1.402990 2.427820 2.811866 2.423095 1.395353 7 H 1.089573 2.154938 3.414430 3.885408 3.407462 8 H 2.155852 1.088179 2.164742 3.418501 3.894239 9 H 3.410939 3.895103 3.427400 2.164188 1.089077 10 H 2.161778 3.410734 3.899826 3.411118 2.158321 11 O 4.692863 4.050880 2.841699 2.375879 3.391191 12 S 4.721096 3.751547 2.751575 3.109367 4.260653 13 O 6.011235 4.893215 3.909537 4.395470 5.641839 14 C 4.267435 3.751915 2.457316 1.499589 2.551363 15 H 4.856187 4.596949 3.421877 2.198642 2.725224 16 H 4.908594 4.197843 2.817857 2.196876 3.374634 17 C 3.783667 2.527520 1.477066 2.467275 3.758377 18 H 4.560955 3.352444 2.174057 2.815843 4.191394 19 H 4.081152 2.703389 2.177000 3.425315 4.602876 6 7 8 9 10 6 C 0.000000 7 H 2.160762 0.000000 8 H 3.413498 2.482047 0.000000 9 H 2.157767 4.307482 4.983266 0.000000 10 H 1.088265 2.484227 4.307713 2.488224 0.000000 11 O 4.428084 5.705474 4.750817 3.714847 5.315147 12 S 4.936589 5.598885 4.092551 4.892104 5.916576 13 O 6.334811 6.842977 5.015177 6.251623 7.339309 14 C 3.802765 5.352050 4.611932 2.794226 4.688553 15 H 4.094360 5.923174 5.541127 2.517886 4.794628 16 H 4.584261 5.988233 4.930262 3.635946 5.511908 17 C 4.268241 4.664963 2.765222 4.622127 5.352458 18 H 4.899416 5.486033 3.612854 4.927070 5.978311 19 H 4.860835 4.777154 2.486845 5.550474 5.928291 11 12 13 14 15 11 O 0.000000 12 S 1.656470 0.000000 13 O 2.756787 1.451803 0.000000 14 C 1.464336 2.751463 3.825382 0.000000 15 H 2.012130 3.588776 4.636765 1.105035 0.000000 16 H 2.099803 3.062045 3.793460 1.102818 1.804808 17 C 2.667239 1.959729 2.695918 2.727353 3.825361 18 H 2.913635 2.514311 2.894555 2.702298 3.774585 19 H 3.633457 2.532717 2.909756 3.821891 4.917397 16 17 18 19 16 H 0.000000 17 C 2.708503 0.000000 18 H 2.238902 1.099902 0.000000 19 H 3.755869 1.095766 1.755313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1727819 0.7235957 0.6056660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4272123679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= -0.000014 -0.000009 -0.000133 Rot= 1.000000 -0.000053 0.000039 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640427577488E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-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=1.29D-02 Max=8.40D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.88D-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 0.000841737 0.000580229 0.002527742 2 6 -0.001035826 -0.000456542 0.001070248 3 6 -0.003740546 -0.001224218 -0.008411727 4 6 -0.003731429 -0.001055960 -0.007128125 5 6 -0.001877656 0.000067327 0.001758841 6 6 -0.000068719 -0.000293076 0.002926232 7 1 0.000084806 0.000012281 0.000321387 8 1 0.000113668 -0.000056942 0.000229752 9 1 -0.000074247 0.000004380 0.000328115 10 1 -0.000005680 0.000112912 0.000333043 11 8 0.000316022 0.009156036 0.006173174 12 16 0.020498989 -0.016378037 0.017125202 13 8 0.002606807 0.007450028 0.003971427 14 6 -0.005208822 0.000008155 -0.005989529 15 1 -0.000041880 0.000077327 -0.000304813 16 1 0.000442613 0.000303649 -0.000063897 17 6 -0.008651774 0.002314653 -0.013324586 18 1 0.000156446 -0.000642872 -0.000345677 19 1 -0.000624508 0.000020669 -0.001196807 ------------------------------------------------------------------- Cartesian Forces: Max 0.020498989 RMS 0.005433842 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 = 0.000003000 at pt 33 Maximum DWI gradient std dev = 0.004158342 at pt 35 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 = 0.26808 NET REACTION COORDINATE UP TO THIS POINT = 4.03617 # 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 2.783277 -1.116276 -0.420580 2 6 0 1.593415 -1.543667 0.169984 3 6 0 0.635897 -0.601807 0.585048 4 6 0 0.920826 0.774184 0.455577 5 6 0 2.139172 1.196605 -0.094723 6 6 0 3.059293 0.251694 -0.553476 7 1 0 3.498671 -1.850254 -0.790171 8 1 0 1.387637 -2.607245 0.272370 9 1 0 2.348200 2.259757 -0.204599 10 1 0 3.984988 0.575453 -1.025433 11 8 0 -1.239471 1.312439 -0.357446 12 16 0 -1.843637 -0.235235 -0.494885 13 8 0 -3.198013 -0.608820 -0.122910 14 6 0 -0.253804 1.690833 0.640108 15 1 0 -0.048376 2.746469 0.381683 16 1 0 -0.709504 1.640966 1.643838 17 6 0 -0.757586 -0.974813 0.914782 18 1 0 -1.112635 -0.564566 1.873656 19 1 0 -0.938605 -2.056132 0.969337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395421 0.000000 3 C 2.426357 1.405781 0.000000 4 C 2.794676 2.430304 1.411133 0.000000 5 C 2.422905 2.806601 2.440534 1.402012 0.000000 6 C 1.401852 2.428068 2.810258 2.421616 1.396399 7 H 1.089546 2.155434 3.412525 3.883923 3.408113 8 H 2.156613 1.088129 2.164408 3.418412 3.894719 9 H 3.410798 3.895645 3.426963 2.163367 1.089064 10 H 2.161459 3.411644 3.898205 3.409102 2.158492 11 O 4.699483 4.057188 2.840711 2.370149 3.390821 12 S 4.710635 3.737295 2.729234 3.092662 4.251242 13 O 6.010154 4.890554 3.898734 4.383170 5.634350 14 C 4.269517 3.754361 2.459836 1.501350 2.551582 15 H 4.856200 4.598431 3.423527 2.198799 2.722941 16 H 4.905479 4.197329 2.821554 2.195734 3.366751 17 C 3.786940 2.530914 1.479748 2.467169 3.758372 18 H 4.554781 3.344226 2.172386 2.817474 4.189330 19 H 4.082597 2.704202 2.177567 3.425218 4.602741 6 7 8 9 10 6 C 0.000000 7 H 2.160386 0.000000 8 H 3.413208 2.481631 0.000000 9 H 2.158630 4.307978 4.983763 0.000000 10 H 1.088336 2.485137 4.308143 2.487916 0.000000 11 O 4.432040 5.713132 4.760492 3.713780 5.318301 12 S 4.927398 5.588894 4.081205 4.886794 5.908601 13 O 6.330857 6.843390 5.017782 6.244669 7.335704 14 C 3.804257 5.354070 4.615521 2.794214 4.688866 15 H 4.093413 5.923230 5.544036 2.514795 4.791797 16 H 4.578438 5.985128 4.932162 3.626180 5.504415 17 C 4.269504 4.667868 2.771193 4.621836 5.353482 18 H 4.895123 5.478423 3.603889 4.926797 5.974121 19 H 4.860885 4.777831 2.490158 5.550506 5.928416 11 12 13 14 15 11 O 0.000000 12 S 1.667094 0.000000 13 O 2.753567 1.453364 0.000000 14 C 1.452528 2.743267 3.813000 0.000000 15 H 2.005358 3.589135 4.629556 1.106052 0.000000 16 H 2.096171 3.062764 3.791518 1.103460 1.803403 17 C 2.661259 1.927081 2.677021 2.726703 3.825586 18 H 2.918399 2.500561 2.887393 2.710361 3.784387 19 H 3.632925 2.505732 2.897006 3.823230 4.919636 16 17 18 19 16 H 0.000000 17 C 2.715903 0.000000 18 H 2.253819 1.101726 0.000000 19 H 3.765099 1.097723 1.752954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1808529 0.7263880 0.6064524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6571175430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 0.000055 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662669014978E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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=1.29D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000665661 0.000302870 0.002707953 2 6 -0.000944948 -0.000577126 0.000363994 3 6 -0.003413457 -0.000963067 -0.007646212 4 6 -0.003405229 -0.000782671 -0.006152294 5 6 -0.001448922 0.000017843 0.001121796 6 6 0.000018356 -0.000091799 0.002885186 7 1 0.000140375 0.000021244 0.000405426 8 1 0.000085763 -0.000055149 0.000210284 9 1 -0.000036325 0.000003308 0.000314781 10 1 0.000052108 0.000068952 0.000389655 11 8 -0.003383723 0.006707930 0.003571178 12 16 0.016465795 -0.013360673 0.011758166 13 8 0.002637605 0.007577212 0.004041475 14 6 -0.002203295 0.001305276 -0.003286954 15 1 0.000059261 0.000117624 -0.000191995 16 1 0.000328005 0.000250720 -0.000039879 17 6 -0.005360706 0.000177097 -0.009280970 18 1 0.000111982 -0.000597623 -0.000285426 19 1 -0.000368305 -0.000121968 -0.000886166 ------------------------------------------------------------------- Cartesian Forces: Max 0.016465795 RMS 0.004218147 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 = 0.000001738 at pt 33 Maximum DWI gradient std dev = 0.003464055 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26818 NET REACTION COORDINATE UP TO THIS POINT = 4.30436 # 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 2.784537 -1.115889 -0.415568 2 6 0 1.591803 -1.544786 0.170047 3 6 0 0.630266 -0.603352 0.572014 4 6 0 0.914945 0.772954 0.445103 5 6 0 2.136796 1.196622 -0.093172 6 6 0 3.059492 0.251555 -0.548221 7 1 0 3.502337 -1.849797 -0.780619 8 1 0 1.389150 -2.608534 0.276352 9 1 0 2.347720 2.259887 -0.198265 10 1 0 3.986760 0.576582 -1.016374 11 8 0 -1.245439 1.320462 -0.353228 12 16 0 -1.833635 -0.243382 -0.488534 13 8 0 -3.194550 -0.598370 -0.117295 14 6 0 -0.256714 1.693558 0.635128 15 1 0 -0.046976 2.749106 0.377700 16 1 0 -0.703338 1.646100 1.643451 17 6 0 -0.764872 -0.976186 0.901002 18 1 0 -1.110396 -0.576781 1.869562 19 1 0 -0.943835 -2.059718 0.953185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396248 0.000000 3 C 2.424643 1.404432 0.000000 4 C 2.793538 2.430167 1.411158 0.000000 5 C 2.423058 2.807422 2.439674 1.400769 0.000000 6 C 1.401107 2.428345 2.808368 2.420255 1.396993 7 H 1.089550 2.155675 3.410576 3.882758 3.408511 8 H 2.157277 1.088085 2.164273 3.418744 3.895476 9 H 3.410849 3.896485 3.426530 2.162807 1.089066 10 H 2.161196 3.412274 3.896314 3.407421 2.158498 11 O 4.709606 4.066129 2.841725 2.367352 3.394477 12 S 4.700437 3.723038 2.706502 3.075599 4.241963 13 O 6.008850 4.887479 3.886437 4.368612 5.625463 14 C 4.271552 3.757684 2.463029 1.502134 2.550737 15 H 4.856431 4.600677 3.425695 2.198866 2.720439 16 H 4.902388 4.197660 2.826042 2.194826 3.359204 17 C 3.788294 2.532098 1.481098 2.467614 3.758877 18 H 4.547852 3.335756 2.171231 2.820085 4.188262 19 H 4.082285 2.703317 2.178093 3.425966 4.603140 6 7 8 9 10 6 C 0.000000 7 H 2.160046 0.000000 8 H 3.413220 2.481618 0.000000 9 H 2.159279 4.308337 4.984540 0.000000 10 H 1.088409 2.485470 4.308559 2.487824 0.000000 11 O 4.439934 5.724908 4.772257 3.717165 5.326257 12 S 4.918457 5.580186 4.070054 4.882042 5.901521 13 O 6.326225 6.845025 5.020561 6.236421 7.332126 14 C 3.804854 5.356320 4.620128 2.792552 4.688514 15 H 4.092095 5.923616 5.547705 2.511103 4.788980 16 H 4.572426 5.982065 4.934509 3.616297 5.496867 17 C 4.270054 4.669059 2.773907 4.622638 5.354010 18 H 4.890786 5.470039 3.593615 4.927592 5.969914 19 H 4.860332 4.776880 2.490406 5.551500 5.927900 11 12 13 14 15 11 O 0.000000 12 S 1.676273 0.000000 13 O 2.745290 1.454622 0.000000 14 C 1.446936 2.738801 3.801310 0.000000 15 H 2.002896 3.591308 4.621454 1.106545 0.000000 16 H 2.094431 3.064813 3.787350 1.103830 1.802653 17 C 2.660569 1.900017 2.661392 2.730649 3.829754 18 H 2.925502 2.488945 2.879543 2.721588 3.797109 19 H 3.636385 2.483823 2.889150 3.828887 4.925477 16 17 18 19 16 H 0.000000 17 C 2.726060 0.000000 18 H 2.271129 1.103187 0.000000 19 H 3.777221 1.099451 1.751168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1870513 0.7290580 0.6071051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8342246611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000125 -0.000079 0.000036 Rot= 1.000000 -0.000063 0.000070 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679950530590E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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=1.28D-02 Max=8.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000702298 0.000109300 0.002694357 2 6 -0.000792442 -0.000597382 -0.000241908 3 6 -0.002640848 -0.000760081 -0.006454716 4 6 -0.002950027 -0.000534072 -0.005232885 5 6 -0.001158708 -0.000015297 0.000601713 6 6 0.000193293 -0.000043917 0.002799385 7 1 0.000181339 0.000023402 0.000454340 8 1 0.000051777 -0.000047825 0.000147348 9 1 -0.000018248 -0.000002468 0.000259410 10 1 0.000099156 0.000036957 0.000429468 11 8 -0.004897134 0.004978146 0.002727406 12 16 0.012339280 -0.010197097 0.006807176 13 8 0.002424208 0.007470561 0.003989312 14 6 -0.001185395 0.001510746 -0.002293502 15 1 0.000057913 0.000108661 -0.000177900 16 1 0.000258005 0.000213933 -0.000038511 17 6 -0.002649478 -0.001486219 -0.005691424 18 1 0.000123356 -0.000548707 -0.000180979 19 1 -0.000138344 -0.000218641 -0.000598089 ------------------------------------------------------------------- Cartesian Forces: Max 0.012339280 RMS 0.003223780 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 = 0.000001002 at pt 33 Maximum DWI gradient std dev = 0.003490951 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26823 NET REACTION COORDINATE UP TO THIS POINT = 4.57259 # 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 2.786434 -1.115760 -0.409463 2 6 0 1.590262 -1.546184 0.168924 3 6 0 0.625121 -0.604948 0.558616 4 6 0 0.908608 0.771872 0.433868 5 6 0 2.134340 1.196574 -0.092293 6 6 0 3.060224 0.251420 -0.541784 7 1 0 3.507978 -1.849273 -0.767924 8 1 0 1.390223 -2.609984 0.279220 9 1 0 2.347312 2.259929 -0.192271 10 1 0 3.990159 0.577398 -1.004128 11 8 0 -1.254531 1.327932 -0.348691 12 16 0 -1.824386 -0.251049 -0.484264 13 8 0 -3.190740 -0.585528 -0.110427 14 6 0 -0.259158 1.696745 0.630186 15 1 0 -0.045937 2.751805 0.372364 16 1 0 -0.697055 1.651603 1.642750 17 6 0 -0.768790 -0.980848 0.890730 18 1 0 -1.106963 -0.590808 1.866773 19 1 0 -0.945144 -2.066247 0.939737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396647 0.000000 3 C 2.422680 1.403311 0.000000 4 C 2.792954 2.430685 1.411227 0.000000 5 C 2.423368 2.808376 2.438627 1.399869 0.000000 6 C 1.400590 2.428431 2.806060 2.419136 1.397362 7 H 1.089569 2.155732 3.408653 3.882194 3.408892 8 H 2.157868 1.088049 2.164166 3.419477 3.896359 9 H 3.411053 3.897446 3.425973 2.162459 1.089072 10 H 2.160872 3.412500 3.894046 3.406114 2.158446 11 O 4.722787 4.076925 2.844701 2.366595 3.401094 12 S 4.691799 3.709966 2.685689 3.059181 4.233292 13 O 6.008093 4.884555 3.874118 4.352408 5.615398 14 C 4.273954 3.761609 2.466751 1.502534 2.549701 15 H 4.857123 4.603395 3.428235 2.198880 2.718135 16 H 4.899446 4.198788 2.831169 2.193964 3.351749 17 C 3.787917 2.530955 1.481414 2.468687 3.759742 18 H 4.540414 3.327230 2.170620 2.823587 4.187925 19 H 4.080249 2.700537 2.178619 3.427422 4.603727 6 7 8 9 10 6 C 0.000000 7 H 2.159753 0.000000 8 H 3.413296 2.481950 0.000000 9 H 2.159748 4.308603 4.985416 0.000000 10 H 1.088486 2.485362 4.308835 2.487764 0.000000 11 O 4.451210 5.740373 4.784995 3.723755 5.338509 12 S 4.910723 5.573946 4.059703 4.877841 5.896229 13 O 6.321480 6.848516 5.023492 6.226825 7.329149 14 C 3.805361 5.359129 4.625100 2.790572 4.688349 15 H 4.090945 5.924566 5.551578 2.507667 4.786737 16 H 4.566164 5.979112 4.937314 3.606318 5.489067 17 C 4.269886 4.668622 2.772970 4.624458 5.354084 18 H 4.886302 5.461047 3.582364 4.929339 5.965521 19 H 4.858957 4.774251 2.487141 5.553153 5.926608 11 12 13 14 15 11 O 0.000000 12 S 1.684131 0.000000 13 O 2.732583 1.455526 0.000000 14 C 1.443949 2.736026 3.788331 0.000000 15 H 2.002007 3.593581 4.610929 1.106837 0.000000 16 H 2.093175 3.068412 3.781118 1.104119 1.802298 17 C 2.665065 1.880823 2.650365 2.738085 3.837175 18 H 2.934557 2.481433 2.872538 2.735109 3.812099 19 H 3.643655 2.468965 2.887573 3.837513 4.933975 16 17 18 19 16 H 0.000000 17 C 2.738700 0.000000 18 H 2.290550 1.104152 0.000000 19 H 3.791858 1.100725 1.750000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1917020 0.7314043 0.6075529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9595840952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 0.000080 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693598932754E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000897160 -0.000012610 0.002517941 2 6 -0.000514077 -0.000561271 -0.000664860 3 6 -0.001753167 -0.000649336 -0.005052968 4 6 -0.002454451 -0.000382672 -0.004411391 5 6 -0.000964289 -0.000049249 0.000185928 6 6 0.000417825 -0.000038051 0.002698746 7 1 0.000204043 0.000025289 0.000454726 8 1 0.000026866 -0.000042099 0.000060094 9 1 -0.000021705 -0.000007876 0.000174299 10 1 0.000128918 0.000023017 0.000448986 11 8 -0.005297652 0.003586018 0.002498027 12 16 0.008753033 -0.007413738 0.003283543 13 8 0.002035405 0.007141327 0.003764855 14 6 -0.000968498 0.001189100 -0.001981681 15 1 0.000017647 0.000074846 -0.000199264 16 1 0.000211924 0.000177246 -0.000048341 17 6 -0.000872423 -0.002328374 -0.003240980 18 1 0.000140071 -0.000481338 -0.000098410 19 1 0.000013369 -0.000250229 -0.000389252 ------------------------------------------------------------------- Cartesian Forces: Max 0.008753033 RMS 0.002492664 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 = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003270845 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26826 NET REACTION COORDINATE UP TO THIS POINT = 4.84085 # 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 2.789410 -1.115835 -0.402611 2 6 0 1.589275 -1.547758 0.166673 3 6 0 0.621171 -0.606714 0.546063 4 6 0 0.902237 0.770811 0.422305 5 6 0 2.131808 1.196417 -0.092259 6 6 0 3.061784 0.251303 -0.534204 7 1 0 3.515561 -1.848657 -0.753138 8 1 0 1.390992 -2.611567 0.279823 9 1 0 2.346430 2.259838 -0.187980 10 1 0 3.995245 0.578232 -0.988901 11 8 0 -1.265894 1.334384 -0.343523 12 16 0 -1.816468 -0.257820 -0.481929 13 8 0 -3.187053 -0.570707 -0.102632 14 6 0 -0.261832 1.699487 0.624737 15 1 0 -0.046020 2.753851 0.365139 16 1 0 -0.690693 1.657036 1.641590 17 6 0 -0.769803 -0.987815 0.883419 18 1 0 -1.102425 -0.605599 1.865055 19 1 0 -0.943186 -2.074653 0.928776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396770 0.000000 3 C 2.420836 1.402399 0.000000 4 C 2.793088 2.431693 1.411343 0.000000 5 C 2.423895 2.809250 2.437368 1.399201 0.000000 6 C 1.400204 2.428195 2.803527 2.418356 1.397645 7 H 1.089583 2.155730 3.407028 3.882363 3.409400 8 H 2.158356 1.088030 2.164011 3.420477 3.897178 9 H 3.411373 3.898314 3.425268 2.162254 1.089077 10 H 2.160471 3.412312 3.891604 3.405186 2.158360 11 O 4.738413 4.088891 2.849604 2.367467 3.409772 12 S 4.685787 3.699149 2.668441 3.044187 4.225580 13 O 6.008766 4.882669 3.863246 4.335611 5.604740 14 C 4.276864 3.765769 2.470718 1.502822 2.548858 15 H 4.858351 4.606237 3.430929 2.198842 2.716201 16 H 4.896804 4.200516 2.836500 2.193051 3.344385 17 C 3.786590 2.528341 1.481167 2.470042 3.760607 18 H 4.533104 3.319249 2.170375 2.827490 4.187912 19 H 4.077278 2.696623 2.179111 3.429105 4.604128 6 7 8 9 10 6 C 0.000000 7 H 2.159554 0.000000 8 H 3.413240 2.482505 0.000000 9 H 2.160050 4.308828 4.986210 0.000000 10 H 1.088568 2.485049 4.308899 2.487542 0.000000 11 O 4.465224 5.758632 4.797722 3.732230 5.354237 12 S 4.905026 5.570893 4.050703 4.873882 5.893387 13 O 6.317430 6.854294 5.026915 6.216004 7.327410 14 C 3.806154 5.362515 4.629901 2.788823 4.688683 15 H 4.090234 5.926085 5.555177 2.504756 4.785244 16 H 4.559742 5.976384 4.940526 3.596499 5.480995 17 C 4.269207 4.667303 2.769465 4.626667 5.353855 18 H 4.881738 5.452149 3.571275 4.931560 5.960936 19 H 4.856971 4.770779 2.481493 5.554865 5.924810 11 12 13 14 15 11 O 0.000000 12 S 1.690385 0.000000 13 O 2.716295 1.456114 0.000000 14 C 1.441862 2.733615 3.773561 0.000000 15 H 2.001295 3.594742 4.597563 1.107090 0.000000 16 H 2.091802 3.073008 3.773191 1.104406 1.802202 17 C 2.672846 1.868844 2.643742 2.747097 3.846107 18 H 2.944160 2.477729 2.866825 2.749256 3.827746 19 H 3.653002 2.460405 2.891469 3.847182 4.943383 16 17 18 19 16 H 0.000000 17 C 2.752511 0.000000 18 H 2.310623 1.104688 0.000000 19 H 3.807540 1.101515 1.749313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1957360 0.7332263 0.6077301 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0408271596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000035 0.000085 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704713344085E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.77D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001133735 -0.000057347 0.002266660 2 6 -0.000161347 -0.000501126 -0.000870111 3 6 -0.001015923 -0.000613090 -0.003784621 4 6 -0.001969494 -0.000342892 -0.003681350 5 6 -0.000810712 -0.000091016 -0.000132712 6 6 0.000646529 -0.000006923 0.002574755 7 1 0.000211070 0.000029583 0.000418381 8 1 0.000020247 -0.000040017 -0.000018600 9 1 -0.000037437 -0.000009601 0.000084177 10 1 0.000142502 0.000023483 0.000447998 11 8 -0.005152788 0.002446360 0.002321109 12 16 0.005946506 -0.005308691 0.001355220 13 8 0.001552811 0.006616146 0.003412595 14 6 -0.000908641 0.000746774 -0.001822225 15 1 -0.000018204 0.000036694 -0.000212394 16 1 0.000177917 0.000137471 -0.000059192 17 6 0.000024486 -0.002432565 -0.001971529 18 1 0.000137445 -0.000399978 -0.000059425 19 1 0.000081299 -0.000233263 -0.000268737 ------------------------------------------------------------------- Cartesian Forces: Max 0.006616146 RMS 0.001986724 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 = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003178411 at pt 36 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 = 0.26857 NET REACTION COORDINATE UP TO THIS POINT = 5.10942 # 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 2.793723 -1.115957 -0.395264 2 6 0 1.589266 -1.549419 0.163619 3 6 0 0.618583 -0.608785 0.534804 4 6 0 0.896194 0.769554 0.410784 5 6 0 2.129269 1.196111 -0.093125 6 6 0 3.064384 0.251328 -0.525614 7 1 0 3.524878 -1.847811 -0.737313 8 1 0 1.391974 -2.613289 0.277914 9 1 0 2.344649 2.259629 -0.186201 10 1 0 4.001897 0.579458 -0.971210 11 8 0 -1.278678 1.339538 -0.337880 12 16 0 -1.810153 -0.263641 -0.480849 13 8 0 -3.183948 -0.554508 -0.094266 14 6 0 -0.264772 1.701329 0.618744 15 1 0 -0.047194 2.754887 0.356303 16 1 0 -0.684293 1.661941 1.639936 17 6 0 -0.768982 -0.995751 0.877630 18 1 0 -1.097316 -0.620132 1.863577 19 1 0 -0.939382 -2.083667 0.919191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.419397 1.401711 0.000000 4 C 2.793829 2.432915 1.411477 0.000000 5 C 2.424551 2.809886 2.436004 1.398695 0.000000 6 C 1.399899 2.427696 2.801111 2.417942 1.397892 7 H 1.089585 2.155763 3.405880 3.883131 3.410009 8 H 2.158720 1.088029 2.163831 3.421561 3.897795 9 H 3.411738 3.898952 3.424464 2.162114 1.089092 10 H 2.160053 3.411853 3.889320 3.404619 2.158247 11 O 4.755754 4.101546 2.856071 2.369694 3.419734 12 S 4.682888 3.691153 2.655076 3.030975 4.219034 13 O 6.011520 4.882614 3.854597 4.319233 5.594189 14 C 4.280152 3.769875 2.474669 1.503095 2.548222 15 H 4.859948 4.608924 3.433571 2.198749 2.714546 16 H 4.894420 4.202548 2.841654 2.192056 3.337159 17 C 3.785179 2.525409 1.480746 2.471246 3.761181 18 H 4.526410 3.312273 2.170271 2.831240 4.187872 19 H 4.074350 2.692651 2.179515 3.430552 4.604166 6 7 8 9 10 6 C 0.000000 7 H 2.159457 0.000000 8 H 3.413011 2.483127 0.000000 9 H 2.160206 4.309029 4.986815 0.000000 10 H 1.088648 2.484731 4.308786 2.487104 0.000000 11 O 4.481253 5.778659 4.810035 3.741400 5.372458 12 S 4.901867 5.571169 4.043536 4.869916 5.893317 13 O 6.314830 6.862542 5.031517 6.204289 7.327433 14 C 3.807274 5.366258 4.634318 2.787241 4.689457 15 H 4.089926 5.927944 5.558297 2.502099 4.784341 16 H 4.553242 5.973842 4.944045 3.586990 5.472680 17 C 4.268371 4.665971 2.765108 4.628599 5.353576 18 H 4.877235 5.443942 3.561400 4.933735 5.956258 19 H 4.854874 4.767521 2.475270 5.556165 5.923013 11 12 13 14 15 11 O 0.000000 12 S 1.695018 0.000000 13 O 2.697557 1.456490 0.000000 14 C 1.440148 2.731009 3.757495 0.000000 15 H 2.000414 3.594490 4.581958 1.107340 0.000000 16 H 2.090214 3.077849 3.764091 1.104709 1.802260 17 C 2.681572 1.861582 2.640329 2.755991 3.854873 18 H 2.952899 2.476197 2.862077 2.762593 3.842575 19 H 3.662469 2.455778 2.898878 3.856366 4.952216 16 17 18 19 16 H 0.000000 17 C 2.766154 0.000000 18 H 2.329906 1.104981 0.000000 19 H 3.822842 1.101964 1.748925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2001905 0.7344175 0.6075946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0893840738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000320 -0.000190 0.000111 Rot= 1.000000 -0.000023 0.000088 -0.000028 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) = -0.713987615639E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-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=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001321384 -0.000035250 0.002021857 2 6 0.000173818 -0.000431202 -0.000896110 3 6 -0.000507119 -0.000610064 -0.002846470 4 6 -0.001526387 -0.000365822 -0.003051917 5 6 -0.000661972 -0.000126911 -0.000347587 6 6 0.000833586 0.000056818 0.002409458 7 1 0.000208469 0.000035070 0.000369838 8 1 0.000029393 -0.000037965 -0.000067727 9 1 -0.000052663 -0.000008820 0.000011117 10 1 0.000143644 0.000030457 0.000429093 11 8 -0.004674908 0.001579956 0.002080812 12 16 0.003777859 -0.003817964 0.000508020 13 8 0.001047524 0.005941258 0.003017280 14 6 -0.000814997 0.000363368 -0.001663718 15 1 -0.000036312 0.000005210 -0.000207279 16 1 0.000151912 0.000099661 -0.000066766 17 6 0.000368240 -0.002159604 -0.001441897 18 1 0.000122839 -0.000321305 -0.000050058 19 1 0.000095689 -0.000196889 -0.000207946 ------------------------------------------------------------------- Cartesian Forces: Max 0.005941258 RMS 0.001616060 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003647626 at pt 36 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 = 0.26883 NET REACTION COORDINATE UP TO THIS POINT = 5.37825 # 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 2.799452 -1.115933 -0.387451 2 6 0 1.590467 -1.551100 0.160148 3 6 0 0.617167 -0.611244 0.524549 4 6 0 0.890707 0.767939 0.399435 5 6 0 2.126850 1.195666 -0.094800 6 6 0 3.068109 0.251645 -0.516183 7 1 0 3.535792 -1.846578 -0.720831 8 1 0 1.393770 -2.615135 0.274057 9 1 0 2.341907 2.259361 -0.186954 10 1 0 4.009928 0.581326 -0.951612 11 8 0 -1.292063 1.343400 -0.332015 12 16 0 -1.805605 -0.268615 -0.480386 13 8 0 -3.181794 -0.537500 -0.085513 14 6 0 -0.267745 1.702167 0.612326 15 1 0 -0.049034 2.754871 0.346398 16 1 0 -0.677784 1.666057 1.637822 17 6 0 -0.767223 -1.003813 0.872141 18 1 0 -1.091942 -0.633981 1.861687 19 1 0 -0.934867 -2.092557 0.909893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.418433 1.401224 0.000000 4 C 2.794901 2.434105 1.411603 0.000000 5 C 2.425186 2.810237 2.434678 1.398309 0.000000 6 C 1.399649 2.427084 2.799074 2.417849 1.398108 7 H 1.089579 2.155858 3.405201 3.884221 3.410613 8 H 2.158967 1.088042 2.163663 3.422570 3.898162 9 H 3.412060 3.899327 3.423644 2.161984 1.089123 10 H 2.159680 3.411311 3.887429 3.404364 2.158130 11 O 4.774084 4.114527 2.863476 2.372900 3.430315 12 S 4.683282 3.686239 2.645206 3.019707 4.213906 13 O 6.016731 4.884896 3.848340 4.304022 5.584411 14 C 4.283566 3.773747 2.478436 1.503368 2.547677 15 H 4.861638 4.611294 3.436028 2.198595 2.712977 16 H 4.892072 4.204591 2.846467 2.190977 3.330048 17 C 3.784218 2.522926 1.480360 2.472102 3.761428 18 H 4.520381 3.306306 2.170141 2.834512 4.187610 19 H 4.072104 2.689350 2.179814 3.431578 4.603904 6 7 8 9 10 6 C 0.000000 7 H 2.159433 0.000000 8 H 3.412670 2.483695 0.000000 9 H 2.160250 4.309190 4.987204 0.000000 10 H 1.088721 2.484509 4.308585 2.486523 0.000000 11 O 4.498549 5.799596 4.821931 3.750435 5.392195 12 S 4.901535 5.574792 4.038730 4.866069 5.896176 13 O 6.314231 6.873374 5.038020 6.192253 7.329582 14 C 3.808604 5.370083 4.638336 2.785606 4.690488 15 H 4.089836 5.929864 5.560924 2.499319 4.783754 16 H 4.546648 5.971271 4.947706 3.577758 5.464106 17 C 4.267714 4.665163 2.761151 4.629976 5.353495 18 H 4.872845 5.436517 3.553070 4.935553 5.951530 19 H 4.853121 4.765140 2.469803 5.556933 5.921642 11 12 13 14 15 11 O 0.000000 12 S 1.698333 0.000000 13 O 2.677617 1.456749 0.000000 14 C 1.438652 2.728189 3.740958 0.000000 15 H 1.999403 3.593130 4.565133 1.107581 0.000000 16 H 2.088469 3.082490 3.754413 1.105024 1.802392 17 C 2.689769 1.856901 2.639072 2.763930 3.862629 18 H 2.960137 2.475502 2.858037 2.774490 3.855914 19 H 3.670929 2.453125 2.908215 3.864392 4.959816 16 17 18 19 16 H 0.000000 17 C 2.778934 0.000000 18 H 2.347727 1.105179 0.000000 19 H 3.837076 1.102222 1.748722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2057064 0.7349413 0.6071146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1128758458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000354 -0.000194 0.000073 Rot= 1.000000 -0.000017 0.000090 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721798104436E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-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=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001428682 0.000023624 0.001820472 2 6 0.000438493 -0.000357056 -0.000812966 3 6 -0.000193841 -0.000607070 -0.002233069 4 6 -0.001141064 -0.000399742 -0.002534533 5 6 -0.000504607 -0.000143258 -0.000460466 6 6 0.000951310 0.000134131 0.002201038 7 1 0.000200486 0.000040735 0.000326486 8 1 0.000045974 -0.000033747 -0.000086253 9 1 -0.000059636 -0.000007841 -0.000034992 10 1 0.000135628 0.000037944 0.000396505 11 8 -0.003993757 0.000961937 0.001787957 12 16 0.002054160 -0.002741527 0.000209809 13 8 0.000571879 0.005168793 0.002643816 14 6 -0.000668414 0.000086586 -0.001483941 15 1 -0.000039406 -0.000016354 -0.000188870 16 1 0.000132243 0.000067476 -0.000070027 17 6 0.000447049 -0.001797997 -0.001250149 18 1 0.000107564 -0.000256953 -0.000052559 19 1 0.000087258 -0.000159681 -0.000178256 ------------------------------------------------------------------- Cartesian Forces: Max 0.005168793 RMS 0.001324249 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004425991 at pt 72 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 = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 5.64718 # 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 2.806577 -1.115603 -0.379052 2 6 0 1.592953 -1.552739 0.156582 3 6 0 0.616642 -0.614099 0.514749 4 6 0 0.885914 0.765904 0.388228 5 6 0 2.124724 1.195143 -0.097097 6 6 0 3.072938 0.252367 -0.506098 7 1 0 3.548263 -1.844841 -0.703522 8 1 0 1.396842 -2.617047 0.269110 9 1 0 2.338470 2.259106 -0.189702 10 1 0 4.019109 0.583940 -0.930666 11 8 0 -1.305275 1.346097 -0.326201 12 16 0 -1.803022 -0.272805 -0.480130 13 8 0 -3.180868 -0.520245 -0.076388 14 6 0 -0.270461 1.702076 0.605627 15 1 0 -0.051071 2.753922 0.335944 16 1 0 -0.671040 1.669266 1.635304 17 6 0 -0.765055 -1.011693 0.866200 18 1 0 -1.086327 -0.647239 1.859059 19 1 0 -0.930232 -2.101100 0.900063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.417892 1.400896 0.000000 4 C 2.796021 2.435091 1.411710 0.000000 5 C 2.425689 2.810336 2.433521 1.398012 0.000000 6 C 1.399440 2.426501 2.797549 2.417978 1.398291 7 H 1.089572 2.156001 3.404895 3.885358 3.411116 8 H 2.159120 1.088060 2.163528 3.423390 3.898296 9 H 3.412277 3.899470 3.422901 2.161845 1.089165 10 H 2.159389 3.410827 3.886040 3.404337 2.158032 11 O 4.792711 4.127475 2.871120 2.376624 3.440955 12 S 4.687102 3.684599 2.638377 3.010537 4.210554 13 O 6.024578 4.889752 3.844389 4.290543 5.576046 14 C 4.286848 3.777270 2.481910 1.503623 2.547099 15 H 4.863187 4.613275 3.438223 2.198383 2.711346 16 H 4.889472 4.206375 2.850881 2.189832 3.322995 17 C 3.783913 2.521207 1.480096 2.472652 3.761500 18 H 4.514775 3.301044 2.169878 2.837260 4.187094 19 H 4.070759 2.686992 2.180013 3.432211 4.603509 6 7 8 9 10 6 C 0.000000 7 H 2.159442 0.000000 8 H 3.412299 2.484135 0.000000 9 H 2.160220 4.309291 4.987388 0.000000 10 H 1.088779 2.484404 4.308372 2.485912 0.000000 11 O 4.516343 5.820763 4.833461 3.758869 5.412516 12 S 4.904229 5.581885 4.036825 4.862805 5.902051 13 O 6.315985 6.886875 5.046917 6.180673 7.334077 14 C 3.809974 5.373745 4.641979 2.783765 4.691571 15 H 4.089773 5.931636 5.563113 2.496207 4.783251 16 H 4.539887 5.968380 4.951272 3.568712 5.455239 17 C 4.267463 4.665069 2.758166 4.630866 5.353784 18 H 4.868546 5.429593 3.546013 4.936951 5.946750 19 H 4.851955 4.763829 2.465680 5.557283 5.920894 11 12 13 14 15 11 O 0.000000 12 S 1.700673 0.000000 13 O 2.657722 1.456947 0.000000 14 C 1.437312 2.725392 3.724825 0.000000 15 H 1.998358 3.591153 4.548166 1.107809 0.000000 16 H 2.086671 3.086759 3.744740 1.105339 1.802547 17 C 2.696819 1.853627 2.639345 2.770752 3.869212 18 H 2.965921 2.475006 2.854677 2.784961 3.867755 19 H 3.677981 2.451399 2.918547 3.871193 4.966124 16 17 18 19 16 H 0.000000 17 C 2.790681 0.000000 18 H 2.364048 1.105356 0.000000 19 H 3.850118 1.102378 1.748642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2125138 0.7347890 0.6062622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1138485570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 0.000093 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728387291064E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-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=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-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 0.001458908 0.000089084 0.001663624 2 6 0.000619292 -0.000282424 -0.000681010 3 6 -0.000016901 -0.000587718 -0.001851021 4 6 -0.000817604 -0.000416742 -0.002119526 5 6 -0.000342521 -0.000139566 -0.000487643 6 6 0.000998390 0.000204235 0.001965056 7 1 0.000188533 0.000045938 0.000293492 8 1 0.000062365 -0.000027948 -0.000083781 9 1 -0.000057231 -0.000007406 -0.000055760 10 1 0.000121832 0.000043101 0.000355274 11 8 -0.003228901 0.000538453 0.001464253 12 16 0.000674968 -0.001920509 0.000148322 13 8 0.000162075 0.004350919 0.002330249 14 6 -0.000494719 -0.000090757 -0.001293781 15 1 -0.000034007 -0.000028645 -0.000163973 16 1 0.000116767 0.000041629 -0.000069627 17 6 0.000420468 -0.001473075 -0.001191220 18 1 0.000095361 -0.000210161 -0.000058119 19 1 0.000072925 -0.000128410 -0.000164809 ------------------------------------------------------------------- Cartesian Forces: Max 0.004350919 RMS 0.001090282 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005366232 at pt 36 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 = 0.26892 NET REACTION COORDINATE UP TO THIS POINT = 5.91610 # 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 2.814995 -1.114876 -0.369930 2 6 0 1.596683 -1.554273 0.153167 3 6 0 0.616752 -0.617289 0.504916 4 6 0 0.881914 0.763478 0.377121 5 6 0 2.123088 1.194616 -0.099759 6 6 0 3.078774 0.253545 -0.495562 7 1 0 3.562219 -1.842551 -0.685054 8 1 0 1.401410 -2.618946 0.263859 9 1 0 2.334770 2.258925 -0.193670 10 1 0 4.029175 0.587277 -0.908947 11 8 0 -1.317623 1.347780 -0.320759 12 16 0 -1.802595 -0.276182 -0.479852 13 8 0 -3.181337 -0.503362 -0.066778 14 6 0 -0.272666 1.701193 0.598787 15 1 0 -0.052933 2.752228 0.325392 16 1 0 -0.664001 1.671499 1.632428 17 6 0 -0.762761 -1.019345 0.859349 18 1 0 -1.080422 -0.660277 1.855530 19 1 0 -0.925718 -2.109313 0.889009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396776 0.000000 3 C 2.417689 1.400690 0.000000 4 C 2.796980 2.435779 1.411793 0.000000 5 C 2.426001 2.810243 2.432628 1.397786 0.000000 6 C 1.399263 2.426035 2.796580 2.418222 1.398431 7 H 1.089568 2.156166 3.404860 3.886340 3.411459 8 H 2.159198 1.088077 2.163430 3.423959 3.898242 9 H 3.412362 3.899429 3.422312 2.161702 1.089212 10 H 2.159189 3.410475 3.885179 3.404448 2.157965 11 O 4.810990 4.140012 2.878375 2.380422 3.451202 12 S 4.694424 3.686369 2.634266 3.003645 4.209359 13 O 6.035051 4.897169 3.842563 4.279245 5.569663 14 C 4.289791 3.780357 2.485002 1.503828 2.546414 15 H 4.864460 4.614851 3.440109 2.198122 2.709608 16 H 4.886383 4.207673 2.854849 2.188642 3.315985 17 C 3.784256 2.520281 1.479976 2.473046 3.761600 18 H 4.509280 3.296082 2.169425 2.839636 4.186438 19 H 4.070229 2.685523 2.180109 3.432563 4.603132 6 7 8 9 10 6 C 0.000000 7 H 2.159454 0.000000 8 H 3.411960 2.484415 0.000000 9 H 2.160146 4.309315 4.987396 0.000000 10 H 1.088819 2.484399 4.308189 2.485364 0.000000 11 O 4.533896 5.841556 4.844568 3.766473 5.432549 12 S 4.910052 5.592570 4.038229 4.860705 5.910941 13 O 6.320265 6.902987 5.058318 6.170395 7.340996 14 C 3.811224 5.377054 4.645246 2.781685 4.692537 15 H 4.089617 5.933154 5.564927 2.492769 4.782699 16 H 4.532913 5.964915 4.954475 3.559822 5.446102 17 C 4.267719 4.665651 2.756260 4.631480 5.354508 18 H 4.864320 5.422771 3.539674 4.938066 5.941945 19 H 4.851400 4.763445 2.462938 5.557380 5.920743 11 12 13 14 15 11 O 0.000000 12 S 1.702281 0.000000 13 O 2.639065 1.457110 0.000000 14 C 1.436107 2.722895 3.709907 0.000000 15 H 1.997355 3.589011 4.532061 1.108017 0.000000 16 H 2.084936 3.090563 3.735546 1.105640 1.802699 17 C 2.702556 1.851217 2.640731 2.776583 3.874755 18 H 2.970655 2.474483 2.851970 2.794354 3.878434 19 H 3.683561 2.450115 2.929236 3.876940 4.971318 16 17 18 19 16 H 0.000000 17 C 2.801436 0.000000 18 H 2.379151 1.105537 0.000000 19 H 3.862086 1.102481 1.748657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2205827 0.7339737 0.6050221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0924793542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000437 -0.000190 0.000015 Rot= 1.000000 -0.000016 0.000098 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733960046466E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001426113 0.000141158 0.001536156 2 6 0.000722144 -0.000211551 -0.000540487 3 6 0.000076476 -0.000548798 -0.001605509 4 6 -0.000554686 -0.000408983 -0.001782844 5 6 -0.000188280 -0.000123844 -0.000453413 6 6 0.000990342 0.000253384 0.001725890 7 1 0.000172838 0.000049994 0.000268544 8 1 0.000073969 -0.000021753 -0.000071129 9 1 -0.000048194 -0.000007172 -0.000058621 10 1 0.000105907 0.000045173 0.000310838 11 8 -0.002483366 0.000260931 0.001128478 12 16 -0.000391644 -0.001269873 0.000169054 13 8 -0.000158327 0.003541287 0.002096895 14 6 -0.000325804 -0.000192206 -0.001110382 15 1 -0.000025487 -0.000033754 -0.000137795 16 1 0.000102962 0.000021642 -0.000066625 17 6 0.000360215 -0.001213001 -0.001183600 18 1 0.000085533 -0.000179085 -0.000064347 19 1 0.000059286 -0.000103549 -0.000161102 ------------------------------------------------------------------- Cartesian Forces: Max 0.003541287 RMS 0.000908877 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006376565 at pt 36 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 = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 6.18497 # 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 2.824484 -1.113745 -0.360056 2 6 0 1.601502 -1.555646 0.150069 3 6 0 0.617306 -0.620685 0.494783 4 6 0 0.878778 0.760766 0.366172 5 6 0 2.122115 1.194147 -0.102499 6 6 0 3.085450 0.255150 -0.484779 7 1 0 3.577405 -1.839757 -0.665299 8 1 0 1.407411 -2.620745 0.258862 9 1 0 2.331269 2.258853 -0.198076 10 1 0 4.039831 0.591203 -0.887025 11 8 0 -1.328549 1.348623 -0.316059 12 16 0 -1.804412 -0.278670 -0.479455 13 8 0 -3.183207 -0.487519 -0.056484 14 6 0 -0.274205 1.699683 0.591936 15 1 0 -0.054386 2.750002 0.315131 16 1 0 -0.656780 1.672726 1.629217 17 6 0 -0.760497 -1.026779 0.851303 18 1 0 -1.074269 -0.673521 1.851001 19 1 0 -0.921406 -2.117256 0.876133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396850 0.000000 3 C 2.417745 1.400578 0.000000 4 C 2.797672 2.436143 1.411848 0.000000 5 C 2.426113 2.810016 2.432039 1.397626 0.000000 6 C 1.399118 2.425719 2.796134 2.418505 1.398524 7 H 1.089567 2.156325 3.405013 3.887060 3.411625 8 H 2.159215 1.088092 2.163369 3.424264 3.898049 9 H 3.412318 3.899252 3.421909 2.161567 1.089256 10 H 2.159076 3.410274 3.884809 3.404630 2.157929 11 O 4.828341 4.151776 2.884786 2.383969 3.460716 12 S 4.705134 3.691506 2.632648 2.999170 4.210570 13 O 6.047865 4.906832 3.842594 4.270430 5.565659 14 C 4.292266 3.782947 2.487638 1.503963 2.545615 15 H 4.865420 4.616039 3.441654 2.197831 2.707814 16 H 4.882707 4.208337 2.858316 2.187440 3.309099 17 C 3.785108 2.520013 1.479987 2.473437 3.761875 18 H 4.503649 3.291059 2.168766 2.841881 4.185835 19 H 4.070244 2.684704 2.180088 3.432743 4.602839 6 7 8 9 10 6 C 0.000000 7 H 2.159454 0.000000 8 H 3.411685 2.484531 0.000000 9 H 2.160050 4.309264 4.987263 0.000000 10 H 1.088841 2.484465 4.308051 2.484933 0.000000 11 O 4.550554 5.861409 4.855089 3.773156 5.451531 12 S 4.918918 5.606736 4.043048 4.860253 5.922666 13 O 6.327011 6.921350 5.071871 6.162147 7.350219 14 C 3.812254 5.379887 4.648104 2.779440 4.693289 15 H 4.089342 5.934395 5.566413 2.489168 4.782071 16 H 4.525791 5.960760 4.957081 3.551194 5.436848 17 C 4.268462 4.666734 2.755275 4.632018 5.355632 18 H 4.860202 5.415713 3.533458 4.939152 5.937199 19 H 4.851318 4.763645 2.461282 5.557350 5.921008 11 12 13 14 15 11 O 0.000000 12 S 1.703298 0.000000 13 O 2.622700 1.457257 0.000000 14 C 1.435039 2.720899 3.696836 0.000000 15 H 1.996436 3.587034 4.517651 1.108202 0.000000 16 H 2.083366 3.093784 3.727074 1.105912 1.802838 17 C 2.707019 1.849417 2.642802 2.781609 3.879453 18 H 2.974873 2.473871 2.849687 2.803114 3.888389 19 H 3.687736 2.449024 2.939653 3.881837 4.975605 16 17 18 19 16 H 0.000000 17 C 2.811269 0.000000 18 H 2.393399 1.105731 0.000000 19 H 3.873128 1.102564 1.748744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2297051 0.7325475 0.6034101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0492599549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000024 0.000103 -0.000052 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) = -0.738715042742E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001346629 0.000171444 0.001421246 2 6 0.000760302 -0.000149052 -0.000415247 3 6 0.000123118 -0.000495095 -0.001430241 4 6 -0.000350119 -0.000380213 -0.001502946 5 6 -0.000055434 -0.000104301 -0.000382066 6 6 0.000946621 0.000276789 0.001506950 7 1 0.000154178 0.000052275 0.000247365 8 1 0.000079182 -0.000015978 -0.000056215 9 1 -0.000036240 -0.000006719 -0.000051470 10 1 0.000090934 0.000044489 0.000268282 11 8 -0.001831279 0.000091049 0.000799205 12 16 -0.001158136 -0.000755385 0.000197160 13 8 -0.000376995 0.002794080 0.001948579 14 6 -0.000185549 -0.000241298 -0.000947781 15 1 -0.000017101 -0.000033961 -0.000113629 16 1 0.000089011 0.000006842 -0.000061878 17 6 0.000296055 -0.001011794 -0.001193484 18 1 0.000076641 -0.000159654 -0.000070959 19 1 0.000048184 -0.000083516 -0.000162872 ------------------------------------------------------------------- Cartesian Forces: Max 0.002794080 RMS 0.000776597 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007326912 at pt 36 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 = 0.26883 NET REACTION COORDINATE UP TO THIS POINT = 6.45380 # 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 2.834695 -1.112281 -0.349563 2 6 0 1.607140 -1.556816 0.147365 3 6 0 0.618166 -0.624125 0.484322 4 6 0 0.876508 0.757920 0.355546 5 6 0 2.121897 1.193770 -0.105024 6 6 0 3.092738 0.257086 -0.473924 7 1 0 3.593341 -1.836590 -0.644501 8 1 0 1.414519 -2.622374 0.254400 9 1 0 2.328339 2.258895 -0.202252 10 1 0 4.050771 0.595505 -0.865375 11 8 0 -1.337712 1.348822 -0.312465 12 16 0 -1.808349 -0.280221 -0.478947 13 8 0 -3.186270 -0.473292 -0.045274 14 6 0 -0.275069 1.697724 0.585177 15 1 0 -0.055347 2.747462 0.305467 16 1 0 -0.649666 1.672974 1.625671 17 6 0 -0.758350 -1.033984 0.841947 18 1 0 -1.068036 -0.687268 1.845428 19 1 0 -0.917325 -2.124942 0.861069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396939 0.000000 3 C 2.417986 1.400543 0.000000 4 C 2.798093 2.436219 1.411868 0.000000 5 C 2.426057 2.809698 2.431724 1.397528 0.000000 6 C 1.399006 2.425540 2.796117 2.418787 1.398570 7 H 1.089567 2.156460 3.405287 3.887513 3.411637 8 H 2.159178 1.088105 2.163340 3.424335 3.897759 9 H 3.412173 3.898976 3.421678 2.161452 1.089294 10 H 2.159036 3.410200 3.884837 3.404845 2.157918 11 O 4.844314 4.162491 2.890130 2.387085 3.469289 12 S 4.718783 3.699665 2.633274 2.997094 4.214179 13 O 6.062418 4.918121 3.844080 4.264118 5.564108 14 C 4.294240 3.785026 2.489784 1.504026 2.544758 15 H 4.866110 4.616890 3.442849 2.197531 2.706077 16 H 4.878520 4.208337 2.861248 2.186263 3.302499 17 C 3.786264 2.520187 1.480094 2.473917 3.762375 18 H 4.497770 3.285742 2.167920 2.844217 4.185480 19 H 4.070474 2.684224 2.179936 3.432825 4.602614 6 7 8 9 10 6 C 0.000000 7 H 2.159440 0.000000 8 H 3.411475 2.484501 0.000000 9 H 2.159943 4.309155 4.987021 0.000000 10 H 1.088847 2.484575 4.307953 2.484628 0.000000 11 O 4.565834 5.879828 4.864823 3.778929 5.468907 12 S 4.930454 5.623872 4.050969 4.861672 5.936792 13 O 6.335860 6.941237 5.086808 6.156329 7.361362 14 C 3.813038 5.382200 4.650523 2.777173 4.693813 15 H 4.088993 5.935394 5.567608 2.485645 4.781422 16 H 4.518697 5.955991 4.958957 3.543037 5.427739 17 C 4.269573 4.668074 2.754914 4.632607 5.357035 18 H 4.856258 5.408246 3.526909 4.940469 5.932634 19 H 4.851481 4.764031 2.460280 5.557248 5.921437 11 12 13 14 15 11 O 0.000000 12 S 1.703818 0.000000 13 O 2.609340 1.457400 0.000000 14 C 1.434122 2.719481 3.685901 0.000000 15 H 1.995619 3.585413 4.505436 1.108362 0.000000 16 H 2.082031 3.096278 3.719257 1.106147 1.802963 17 C 2.710367 1.848084 2.645057 2.785987 3.883473 18 H 2.979075 2.473150 2.847359 2.811622 3.897998 19 H 3.690657 2.447971 2.949156 3.886051 4.979159 16 17 18 19 16 H 0.000000 17 C 2.820223 0.000000 18 H 2.407087 1.105935 0.000000 19 H 3.883353 1.102646 1.748882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2395439 0.7306185 0.6014868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9867713951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 0.000109 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742840216689E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.94D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-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 0.001237446 0.000181275 0.001308357 2 6 0.000749664 -0.000098503 -0.000317198 3 6 0.000144321 -0.000434730 -0.001288969 4 6 -0.000200384 -0.000339141 -0.001267690 5 6 0.000046899 -0.000085487 -0.000293115 6 6 0.000883432 0.000277718 0.001322985 7 1 0.000134391 0.000052391 0.000226848 8 1 0.000078599 -0.000011111 -0.000043462 9 1 -0.000024383 -0.000005876 -0.000040005 10 1 0.000078487 0.000041864 0.000231264 11 8 -0.001309239 -0.000004925 0.000494254 12 16 -0.001650605 -0.000364657 0.000203151 13 8 -0.000494498 0.002154491 0.001872963 14 6 -0.000085047 -0.000256905 -0.000813908 15 1 -0.000010359 -0.000031323 -0.000093166 16 1 0.000074436 -0.000003492 -0.000056215 17 6 0.000239139 -0.000857420 -0.001202222 18 1 0.000067959 -0.000147419 -0.000077590 19 1 0.000039742 -0.000066749 -0.000166283 ------------------------------------------------------------------- Cartesian Forces: Max 0.002154491 RMS 0.000684906 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008102905 at pt 36 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 = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 6.72265 # 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 2.845211 -1.110597 -0.338712 2 6 0 1.613260 -1.557777 0.145031 3 6 0 0.619225 -0.627462 0.473662 4 6 0 0.875017 0.755093 0.345436 5 6 0 2.122415 1.193494 -0.107082 6 6 0 3.100373 0.259224 -0.463105 7 1 0 3.609439 -1.833217 -0.623189 8 1 0 1.422260 -2.623795 0.250486 9 1 0 2.326189 2.259035 -0.205703 10 1 0 4.061722 0.599959 -0.844269 11 8 0 -1.345043 1.348571 -0.310249 12 16 0 -1.814053 -0.280881 -0.478399 13 8 0 -3.190136 -0.460980 -0.032955 14 6 0 -0.275379 1.695488 0.578567 15 1 0 -0.055862 2.744797 0.296564 16 1 0 -0.643030 1.672353 1.621778 17 6 0 -0.756364 -1.040932 0.831352 18 1 0 -1.061950 -0.701619 1.838846 19 1 0 -0.913482 -2.132352 0.843796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397026 0.000000 3 C 2.418343 1.400567 0.000000 4 C 2.798307 2.436089 1.411853 0.000000 5 C 2.425887 2.809323 2.431609 1.397487 0.000000 6 C 1.398925 2.425454 2.796397 2.419056 1.398577 7 H 1.089565 2.156563 3.405629 3.887756 3.411538 8 H 2.159099 1.088115 2.163335 3.424233 3.897405 9 H 3.411964 3.898633 3.421568 2.161364 1.089324 10 H 2.159049 3.410207 3.885137 3.405077 2.157925 11 O 4.858656 4.172013 2.894403 2.389729 3.476864 12 S 4.734625 3.710202 2.635788 2.997172 4.219885 13 O 6.077902 4.930238 3.846506 4.259986 5.564708 14 C 4.295764 3.786640 2.491469 1.504029 2.543919 15 H 4.866608 4.617475 3.443725 2.197237 2.704507 16 H 4.874029 4.207774 2.863670 2.185150 3.296353 17 C 3.787511 2.520571 1.480251 2.474515 3.763068 18 H 4.491651 3.280055 2.166929 2.846775 4.185484 19 H 4.070636 2.683809 2.179652 3.432846 4.602401 6 7 8 9 10 6 C 0.000000 7 H 2.159418 0.000000 8 H 3.411315 2.484366 0.000000 9 H 2.159830 4.309009 4.986705 0.000000 10 H 1.088842 2.484710 4.307881 2.484427 0.000000 11 O 4.579494 5.896490 4.873610 3.783889 5.484405 12 S 4.944039 5.643135 4.061310 4.864888 5.952685 13 O 6.346197 6.961726 5.102186 6.152898 7.373822 14 C 3.813612 5.384031 4.652506 2.775034 4.694154 15 H 4.088642 5.936211 5.568550 2.482419 4.780829 16 H 4.511844 5.950831 4.960116 3.535554 5.419050 17 C 4.270883 4.669437 2.754862 4.633292 5.358561 18 H 4.852539 5.400372 3.519794 4.942180 5.928341 19 H 4.851665 4.764278 2.459517 5.557085 5.921802 11 12 13 14 15 11 O 0.000000 12 S 1.703924 0.000000 13 O 2.599179 1.457553 0.000000 14 C 1.433362 2.718589 3.676972 0.000000 15 H 1.994908 3.584205 4.495471 1.108496 0.000000 16 H 2.080958 3.097928 3.711738 1.106342 1.803080 17 C 2.712843 1.847114 2.647001 2.789846 3.886959 18 H 2.983628 2.472308 2.844419 2.820128 3.907510 19 H 3.692545 2.446871 2.957251 3.889715 4.982124 16 17 18 19 16 H 0.000000 17 C 2.828345 0.000000 18 H 2.420405 1.106147 0.000000 19 H 3.892837 1.102741 1.749046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2497218 0.7283397 0.5993504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9100017340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 0.000113 -0.000055 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) = -0.746493691379E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.88D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001114391 0.000177361 0.001194564 2 6 0.000706770 -0.000060969 -0.000249341 3 6 0.000150609 -0.000375326 -0.001166405 4 6 -0.000098320 -0.000294504 -0.001070899 5 6 0.000116779 -0.000068720 -0.000199985 6 6 0.000811845 0.000264320 0.001177474 7 1 0.000115529 0.000050416 0.000205891 8 1 0.000073979 -0.000007377 -0.000034546 9 1 -0.000014356 -0.000004695 -0.000027452 10 1 0.000068561 0.000038238 0.000201346 11 8 -0.000917421 -0.000056655 0.000226461 12 16 -0.001919291 -0.000087477 0.000186649 13 8 -0.000525407 0.001646279 0.001844615 14 6 -0.000023312 -0.000252905 -0.000710113 15 1 -0.000005640 -0.000027507 -0.000076874 16 1 0.000059790 -0.000010160 -0.000050623 17 6 0.000192430 -0.000739057 -0.001198920 18 1 0.000059524 -0.000138848 -0.000083399 19 1 0.000033539 -0.000052413 -0.000168441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001919291 RMS 0.000621190 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008691907 at pt 36 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 = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 6.99157 # 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 2.855663 -1.108799 -0.327793 2 6 0 1.619540 -1.558548 0.142957 3 6 0 0.620396 -0.630603 0.462969 4 6 0 0.874146 0.752392 0.335974 5 6 0 2.123555 1.193317 -0.108492 6 6 0 3.108114 0.261455 -0.452351 7 1 0 3.625189 -1.829776 -0.601950 8 1 0 1.430173 -2.625011 0.246937 9 1 0 2.324856 2.259259 -0.208108 10 1 0 4.072480 0.604406 -0.823748 11 8 0 -1.350688 1.348013 -0.309540 12 16 0 -1.821058 -0.280789 -0.477886 13 8 0 -3.194363 -0.450537 -0.019433 14 6 0 -0.275326 1.693114 0.572100 15 1 0 -0.056054 2.742142 0.288424 16 1 0 -0.637198 1.671034 1.617519 17 6 0 -0.754548 -1.047614 0.819722 18 1 0 -1.056198 -0.716525 1.831369 19 1 0 -0.909867 -2.139464 0.824593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397097 0.000000 3 C 2.418759 1.400635 0.000000 4 C 2.798398 2.435839 1.411805 0.000000 5 C 2.425657 2.808917 2.431612 1.397494 0.000000 6 C 1.398872 2.425418 2.796841 2.419316 1.398557 7 H 1.089559 2.156635 3.406001 3.887870 3.411377 8 H 2.158989 1.088124 2.163347 3.424024 3.897016 9 H 3.411729 3.898251 3.421525 2.161304 1.089347 10 H 2.159094 3.410250 3.885585 3.405319 2.157943 11 O 4.871309 4.180324 2.897734 2.391932 3.483492 12 S 4.751826 3.722342 2.639750 2.998992 4.227223 13 O 6.093538 4.942441 3.849353 4.257477 5.566905 14 C 4.296931 3.787874 2.492768 1.503994 2.543154 15 H 4.866987 4.617868 3.444337 2.196961 2.703164 16 H 4.869475 4.206828 2.865670 2.184129 3.290758 17 C 3.788688 2.520984 1.480419 2.475212 3.763884 18 H 4.485367 3.274037 2.165842 2.849588 4.185856 19 H 4.070563 2.683280 2.179252 3.432824 4.602143 6 7 8 9 10 6 C 0.000000 7 H 2.159396 0.000000 8 H 3.411184 2.484170 0.000000 9 H 2.159715 4.308849 4.986343 0.000000 10 H 1.088831 2.484856 4.307817 2.484299 0.000000 11 O 4.591505 5.911277 4.881370 3.788177 5.498010 12 S 4.958974 5.663599 4.073235 4.869623 5.969672 13 O 6.357324 6.981970 5.117188 6.151452 7.386937 14 C 3.814028 5.385458 4.654101 2.773119 4.694368 15 H 4.088339 5.936897 5.569283 2.479607 4.780338 16 H 4.505401 5.945558 4.960697 3.528837 5.410966 17 C 4.272234 4.670655 2.754862 4.634066 5.360071 18 H 4.849054 5.392194 3.512091 4.944319 5.924344 19 H 4.851718 4.764206 2.458705 5.556858 5.921962 11 12 13 14 15 11 O 0.000000 12 S 1.703697 0.000000 13 O 2.591925 1.457724 0.000000 14 C 1.432755 2.718097 3.669595 0.000000 15 H 1.994301 3.583376 4.487422 1.108607 0.000000 16 H 2.080136 3.098687 3.704020 1.106500 1.803190 17 C 2.714708 1.846416 2.648278 2.793307 3.890041 18 H 2.988734 2.471343 2.840416 2.828760 3.917058 19 H 3.693653 2.445689 2.963743 3.892949 4.984631 16 17 18 19 16 H 0.000000 17 C 2.835718 0.000000 18 H 2.433460 1.106365 0.000000 19 H 3.901663 1.102853 1.749219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2599233 0.7258714 0.5971086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8251028142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 0.000117 -0.000055 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) = -0.749791899629E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.94D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000989702 0.000166905 0.001081560 2 6 0.000646657 -0.000034911 -0.000208750 3 6 0.000147423 -0.000321637 -0.001057510 4 6 -0.000033469 -0.000252294 -0.000907401 5 6 0.000158534 -0.000053893 -0.000110729 6 6 0.000738612 0.000245172 0.001065615 7 1 0.000098836 0.000046934 0.000184786 8 1 0.000067238 -0.000004724 -0.000029482 9 1 -0.000006730 -0.000003348 -0.000015339 10 1 0.000060379 0.000034394 0.000178235 11 8 -0.000633188 -0.000086323 0.000000776 12 16 -0.002027069 0.000091873 0.000160093 13 8 -0.000494228 0.001268327 0.001835964 14 6 0.000007920 -0.000238858 -0.000632638 15 1 -0.000002732 -0.000023627 -0.000064454 16 1 0.000045912 -0.000014015 -0.000045923 17 6 0.000155435 -0.000647909 -0.001179268 18 1 0.000051734 -0.000131783 -0.000087595 19 1 0.000029036 -0.000040281 -0.000167940 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027069 RMS 0.000573941 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 = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009178673 at pt 36 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 = 0.26902 NET REACTION COORDINATE UP TO THIS POINT = 7.26060 # 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 2.865792 -1.106954 -0.317045 2 6 0 1.625740 -1.559160 0.140991 3 6 0 0.621611 -0.633515 0.452373 4 6 0 0.873720 0.749872 0.327217 5 6 0 2.125169 1.193234 -0.109151 6 6 0 3.115781 0.263717 -0.441635 7 1 0 3.640250 -1.826346 -0.581261 8 1 0 1.437913 -2.626048 0.243487 9 1 0 2.324263 2.259559 -0.209291 10 1 0 4.082924 0.608770 -0.803705 11 8 0 -1.354888 1.347223 -0.310348 12 16 0 -1.828921 -0.280140 -0.477447 13 8 0 -3.198574 -0.441664 -0.004718 14 6 0 -0.275099 1.690701 0.565731 15 1 0 -0.056058 2.739568 0.280937 16 1 0 -0.632382 1.669207 1.612873 17 6 0 -0.752891 -1.054048 0.807315 18 1 0 -1.050875 -0.731866 1.823159 19 1 0 -0.906451 -2.146280 0.803879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419193 1.400733 0.000000 4 C 2.798433 2.435537 1.411729 0.000000 5 C 2.425409 2.808500 2.431667 1.397538 0.000000 6 C 1.398841 2.425398 2.797348 2.419569 1.398520 7 H 1.089550 2.156684 3.406380 3.887919 3.411191 8 H 2.158861 1.088133 2.163370 3.423763 3.896612 9 H 3.411492 3.897852 3.421506 2.161267 1.089365 10 H 2.159157 3.410297 3.886089 3.405567 2.157964 11 O 4.882333 4.187471 2.900279 2.393744 3.489268 12 S 4.769662 3.735376 2.644720 3.002111 4.235717 13 O 6.108740 4.954194 3.852215 4.255998 5.570102 14 C 4.297832 3.788824 2.493775 1.503939 2.542484 15 H 4.867291 4.618126 3.444751 2.196707 2.702049 16 H 4.865067 4.205699 2.867366 2.183216 3.285727 17 C 3.789703 2.521311 1.480570 2.475981 3.764760 18 H 4.479001 3.267778 2.164703 2.852623 4.186537 19 H 4.070195 2.682559 2.178759 3.432770 4.601815 6 7 8 9 10 6 C 0.000000 7 H 2.159382 0.000000 8 H 3.411066 2.483952 0.000000 9 H 2.159599 4.308690 4.985958 0.000000 10 H 1.088817 2.485002 4.307753 2.484215 0.000000 11 O 4.601967 5.924216 4.888083 3.791929 5.509857 12 S 4.974649 5.684484 4.085980 4.875543 5.987196 13 O 6.368637 7.001376 5.131292 6.151438 7.400136 14 C 3.814332 5.386572 4.655380 2.771451 4.694496 15 H 4.088093 5.937478 5.569846 2.477228 4.779950 16 H 4.499459 5.940412 4.960903 3.522861 5.403563 17 C 4.273523 4.671645 2.754761 4.634907 5.361479 18 H 4.845771 5.383844 3.503906 4.946821 5.920609 19 H 4.851571 4.763766 2.457695 5.556568 5.921866 11 12 13 14 15 11 O 0.000000 12 S 1.703214 0.000000 13 O 2.587026 1.457914 0.000000 14 C 1.432284 2.717866 3.663209 0.000000 15 H 1.993792 3.582852 4.480764 1.108697 0.000000 16 H 2.079535 3.098563 3.695635 1.106625 1.803296 17 C 2.716188 1.845911 2.648732 2.796479 3.892837 18 H 2.994476 2.470263 2.835130 2.837567 3.926699 19 H 3.694206 2.444427 2.968733 3.895862 4.986797 16 17 18 19 16 H 0.000000 17 C 2.842458 0.000000 18 H 2.446325 1.106588 0.000000 19 H 3.909926 1.102979 1.749387 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2699419 0.7233457 0.5948526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7377314775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000090 0.000119 -0.000053 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) = -0.752812771030E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-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=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.55D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000871220 0.000155014 0.000972111 2 6 0.000580645 -0.000017407 -0.000189496 3 6 0.000138407 -0.000275551 -0.000960532 4 6 0.000005316 -0.000215284 -0.000771540 5 6 0.000179139 -0.000040555 -0.000029386 6 6 0.000667699 0.000225997 0.000979341 7 1 0.000084611 0.000042733 0.000164264 8 1 0.000059851 -0.000002921 -0.000027513 9 1 -0.000001372 -0.000002018 -0.000004283 10 1 0.000053248 0.000030824 0.000160641 11 8 -0.000427994 -0.000107508 -0.000184430 12 16 -0.002031722 0.000193675 0.000135579 13 8 -0.000427054 0.001002407 0.001826678 14 6 0.000018612 -0.000220879 -0.000575403 15 1 -0.000001215 -0.000020232 -0.000055226 16 1 0.000033391 -0.000015869 -0.000042426 17 6 0.000126527 -0.000576932 -0.001143890 18 1 0.000044937 -0.000125208 -0.000089850 19 1 0.000025755 -0.000030288 -0.000164640 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031722 RMS 0.000535682 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 23 Maximum DWI gradient std dev = 0.009658572 at pt 36 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 = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 7.52969 # 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 2.875447 -1.105092 -0.306640 2 6 0 1.631705 -1.559643 0.138984 3 6 0 0.622820 -0.636200 0.441952 4 6 0 0.873589 0.747545 0.319166 5 6 0 2.127113 1.193248 -0.109010 6 6 0 3.123255 0.265991 -0.430911 7 1 0 3.654446 -1.822956 -0.561447 8 1 0 1.445276 -2.626938 0.239865 9 1 0 2.324281 2.259943 -0.209170 10 1 0 4.092991 0.613043 -0.783981 11 8 0 -1.357881 1.346218 -0.312618 12 16 0 -1.837292 -0.279132 -0.477081 13 8 0 -3.202515 -0.433956 0.011091 14 6 0 -0.274845 1.688302 0.559403 15 1 0 -0.055990 2.737103 0.273946 16 1 0 -0.628687 1.667043 1.607822 17 6 0 -0.751373 -1.060272 0.794381 18 1 0 -1.045992 -0.747518 1.814392 19 1 0 -0.903196 -2.152821 0.782091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419623 1.400851 0.000000 4 C 2.798451 2.435225 1.411634 0.000000 5 C 2.425165 2.808085 2.431736 1.397609 0.000000 6 C 1.398828 2.425375 2.797859 2.419816 1.398472 7 H 1.089539 2.156715 3.406751 3.887945 3.411002 8 H 2.158720 1.088141 2.163402 3.423485 3.896208 9 H 3.411267 3.897450 3.421487 2.161248 1.089378 10 H 2.159226 3.410331 3.886593 3.405815 2.157985 11 O 4.891832 4.193518 2.902161 2.395208 3.494287 12 S 4.787606 3.748758 2.650335 3.006153 4.244984 13 O 6.123153 4.965200 3.854833 4.255053 5.573792 14 C 4.298537 3.789569 2.494576 1.503875 2.541901 15 H 4.867532 4.618285 3.445024 2.196476 2.701127 16 H 4.860952 4.204565 2.868877 2.182417 3.281224 17 C 3.790525 2.521503 1.480693 2.476799 3.765655 18 H 4.472618 3.261380 2.163542 2.855819 4.187438 19 H 4.069547 2.681635 2.178200 3.432693 4.601414 6 7 8 9 10 6 C 0.000000 7 H 2.159376 0.000000 8 H 3.410952 2.483732 0.000000 9 H 2.159485 4.308539 4.985568 0.000000 10 H 1.088803 2.485142 4.307683 2.484155 0.000000 11 O 4.611015 5.935402 4.893761 3.795248 5.520121 12 S 4.990624 5.705235 4.098958 4.882353 6.004867 13 O 6.379707 7.019618 5.144266 6.152323 7.413013 14 C 3.814548 5.387446 4.656417 2.770006 4.694557 15 H 4.087887 5.937959 5.570269 2.475232 4.779633 16 H 4.494046 5.935575 4.960938 3.517529 5.396840 17 C 4.274700 4.672387 2.754487 4.635795 5.362749 18 H 4.842644 5.375434 3.495393 4.949581 5.917078 19 H 4.851220 4.762983 2.456444 5.556230 5.921526 11 12 13 14 15 11 O 0.000000 12 S 1.702541 0.000000 13 O 2.583889 1.458121 0.000000 14 C 1.431925 2.717782 3.657304 0.000000 15 H 1.993373 3.582563 4.474966 1.108769 0.000000 16 H 2.079121 3.097604 3.686236 1.106724 1.803396 17 C 2.717443 1.845540 2.648379 2.799456 3.895443 18 H 3.000863 2.469087 2.828570 2.846556 3.936453 19 H 3.694374 2.443105 2.972508 3.898543 4.988720 16 17 18 19 16 H 0.000000 17 C 2.848682 0.000000 18 H 2.459048 1.106814 0.000000 19 H 3.917723 1.103115 1.749546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2796686 0.7208534 0.5926468 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6521271380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 0.000121 -0.000051 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) = -0.755606954816E-01 A.U. after 12 cycles NFock= 11 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=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.90D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=8.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000762979 0.000144336 0.000868399 2 6 0.000515884 -0.000005643 -0.000185064 3 6 0.000126344 -0.000236987 -0.000874220 4 6 0.000027241 -0.000184060 -0.000657821 5 6 0.000185372 -0.000028404 0.000042494 6 6 0.000601323 0.000209412 0.000910936 7 1 0.000072664 0.000038438 0.000144916 8 1 0.000052717 -0.000001675 -0.000027688 9 1 0.000002141 -0.000000820 0.000005517 10 1 0.000046787 0.000027727 0.000147084 11 8 -0.000277682 -0.000126989 -0.000333993 12 16 -0.001976489 0.000238826 0.000119555 13 8 -0.000344722 0.000823947 0.001806223 14 6 0.000017105 -0.000202541 -0.000532398 15 1 -0.000000661 -0.000017474 -0.000048431 16 1 0.000022455 -0.000016415 -0.000040043 17 6 0.000103961 -0.000520660 -0.001096106 18 1 0.000039260 -0.000118767 -0.000090307 19 1 0.000023321 -0.000022250 -0.000159053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976489 RMS 0.000502545 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010191167 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 7.79884 # 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 2.884558 -1.103217 -0.296690 2 6 0 1.637354 -1.560020 0.136813 3 6 0 0.623991 -0.638684 0.431747 4 6 0 0.873642 0.745402 0.311802 5 6 0 2.129272 1.193363 -0.108056 6 6 0 3.130472 0.268282 -0.420140 7 1 0 3.667715 -1.819603 -0.542710 8 1 0 1.452163 -2.627711 0.235851 9 1 0 2.324775 2.260421 -0.207724 10 1 0 4.102655 0.617251 -0.764435 11 8 0 -1.359860 1.344980 -0.316265 12 16 0 -1.845928 -0.277938 -0.476764 13 8 0 -3.206037 -0.427013 0.027850 14 6 0 -0.274667 1.685943 0.553067 15 1 0 -0.055940 2.734745 0.267298 16 1 0 -0.626143 1.664676 1.602361 17 6 0 -0.749974 -1.066326 0.781136 18 1 0 -1.041509 -0.763372 1.805230 19 1 0 -0.900059 -2.159116 0.759609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420037 1.400983 0.000000 4 C 2.798470 2.434922 1.411526 0.000000 5 C 2.424937 2.807679 2.431801 1.397697 0.000000 6 C 1.398829 2.425342 2.798347 2.420054 1.398417 7 H 1.089527 2.156734 3.407109 3.887966 3.410820 8 H 2.158573 1.088149 2.163440 3.423207 3.895813 9 H 3.411060 3.897053 3.421461 2.161244 1.089388 10 H 2.159295 3.410347 3.887072 3.406058 2.158003 11 O 4.899912 4.198523 2.903464 2.396350 3.498626 12 S 4.805311 3.762109 2.656319 3.010834 4.254749 13 O 6.136605 4.975341 3.857078 4.254288 5.577599 14 C 4.299093 3.790167 2.495234 1.503809 2.541386 15 H 4.867706 4.618363 3.445195 2.196267 2.700352 16 H 4.857227 4.203560 2.870303 2.181734 3.277190 17 C 3.791160 2.521551 1.480786 2.477652 3.766552 18 H 4.466270 3.254930 2.162381 2.859113 4.188476 19 H 4.068663 2.680533 2.177599 3.432604 4.600957 6 7 8 9 10 6 C 0.000000 7 H 2.159379 0.000000 8 H 3.410839 2.483519 0.000000 9 H 2.159371 4.308399 4.985182 0.000000 10 H 1.088788 2.485275 4.307605 2.484108 0.000000 11 O 4.618782 5.944945 4.898426 3.798203 5.528971 12 S 5.006607 5.725499 4.111770 4.889827 6.022438 13 O 6.390264 7.036570 5.156080 6.153671 7.425307 14 C 3.814690 5.388131 4.657271 2.768741 4.694557 15 H 4.087692 5.938333 5.570574 2.473546 4.779348 16 H 4.489162 5.931167 4.960977 3.512724 5.390765 17 C 4.275757 4.672897 2.754027 4.636719 5.363882 18 H 4.839628 5.367051 3.486705 4.952491 5.913689 19 H 4.850695 4.761918 2.454965 5.555861 5.920986 11 12 13 14 15 11 O 0.000000 12 S 1.701730 0.000000 13 O 2.582003 1.458340 0.000000 14 C 1.431656 2.717764 3.651488 0.000000 15 H 1.993038 3.582450 4.469582 1.108825 0.000000 16 H 2.078863 3.095867 3.675609 1.106799 1.803489 17 C 2.718574 1.845260 2.647340 2.802305 3.897930 18 H 3.007862 2.467840 2.820886 2.855713 3.946315 19 H 3.694267 2.441744 2.975430 3.901058 4.990469 16 17 18 19 16 H 0.000000 17 C 2.854491 0.000000 18 H 2.471660 1.107043 0.000000 19 H 3.925130 1.103258 1.749696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2890588 0.7184484 0.5905312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5710309590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000124 0.000121 -0.000050 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) = -0.758208575641E-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=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.56D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666449 0.000135726 0.000771815 2 6 0.000456157 0.000002471 -0.000189744 3 6 0.000113151 -0.000204945 -0.000797306 4 6 0.000038787 -0.000158201 -0.000561714 5 6 0.000182523 -0.000017321 0.000104668 6 6 0.000540466 0.000195950 0.000854484 7 1 0.000062669 0.000034406 0.000127072 8 1 0.000046276 -0.000000749 -0.000029152 9 1 0.000004260 0.000000172 0.000014037 10 1 0.000040861 0.000025111 0.000136313 11 8 -0.000165081 -0.000147207 -0.000453286 12 16 -0.001889798 0.000245827 0.000113282 13 8 -0.000260520 0.000709205 0.001771623 14 6 0.000009110 -0.000185642 -0.000498899 15 1 -0.000000729 -0.000015316 -0.000043385 16 1 0.000013108 -0.000016177 -0.000038520 17 6 0.000086209 -0.000475039 -0.001040066 18 1 0.000034646 -0.000112391 -0.000089327 19 1 0.000021455 -0.000015879 -0.000151896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889798 RMS 0.000472802 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010791086 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 8.06802 # 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 2.893106 -1.101323 -0.287266 2 6 0 1.642655 -1.560307 0.134388 3 6 0 0.625103 -0.640992 0.421780 4 6 0 0.873802 0.743424 0.305092 5 6 0 2.131557 1.193582 -0.106303 6 6 0 3.137394 0.270604 -0.409299 7 1 0 3.680057 -1.816273 -0.525166 8 1 0 1.458546 -2.628389 0.231286 9 1 0 2.325626 2.261002 -0.204967 10 1 0 4.111908 0.621431 -0.744967 11 8 0 -1.360978 1.343476 -0.321190 12 16 0 -1.854666 -0.276694 -0.476459 13 8 0 -3.209068 -0.420496 0.045396 14 6 0 -0.274627 1.683629 0.546688 15 1 0 -0.055968 2.732478 0.260873 16 1 0 -0.624734 1.662200 1.596495 17 6 0 -0.748672 -1.072246 0.767750 18 1 0 -1.037368 -0.779340 1.795814 19 1 0 -0.897005 -2.165193 0.736739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397171 0.000000 3 C 2.420431 1.401123 0.000000 4 C 2.798494 2.434636 1.411408 0.000000 5 C 2.424726 2.807287 2.431858 1.397797 0.000000 6 C 1.398840 2.425299 2.798804 2.420281 1.398357 7 H 1.089514 2.156742 3.407453 3.887987 3.410648 8 H 2.158422 1.088156 2.163484 3.422937 3.895429 9 H 3.410871 3.896667 3.421426 2.161249 1.089396 10 H 2.159364 3.410345 3.887520 3.406293 2.158016 11 O 4.906671 4.202536 2.904243 2.397192 3.502348 12 S 4.822566 3.775189 2.662480 3.015957 4.264822 13 O 6.149042 4.984607 3.858905 4.253466 5.581267 14 C 4.299531 3.790657 2.495792 1.503743 2.540918 15 H 4.867805 4.618367 3.445293 2.196079 2.699682 16 H 4.853948 4.202780 2.871714 2.181165 3.273570 17 C 3.791629 2.521467 1.480856 2.478534 3.767448 18 H 4.459991 3.248503 2.161231 2.862452 4.189577 19 H 4.067597 2.679289 2.176971 3.432511 4.600465 6 7 8 9 10 6 C 0.000000 7 H 2.159390 0.000000 8 H 3.410724 2.483317 0.000000 9 H 2.159260 4.308269 4.984806 0.000000 10 H 1.088774 2.485399 4.307520 2.484068 0.000000 11 O 4.625382 5.952953 4.902106 3.800843 5.536552 12 S 5.022420 5.745070 4.124166 4.897801 6.039762 13 O 6.400152 7.052218 5.166814 6.155157 7.436865 14 C 3.814765 5.388665 4.657989 2.767609 4.694499 15 H 4.087482 5.938591 5.570773 2.472101 4.779060 16 H 4.484791 5.927262 4.961150 3.508340 5.385296 17 C 4.276704 4.673206 2.753396 4.637675 5.364894 18 H 4.836687 5.358757 3.477976 4.955455 5.910395 19 H 4.850040 4.760635 2.453295 5.555481 5.920299 11 12 13 14 15 11 O 0.000000 12 S 1.700820 0.000000 13 O 2.580972 1.458567 0.000000 14 C 1.431459 2.717760 3.645487 0.000000 15 H 1.992781 3.582470 4.464271 1.108867 0.000000 16 H 2.078738 3.093410 3.663648 1.106855 1.803573 17 C 2.719635 1.845042 2.645774 2.805072 3.900344 18 H 3.015422 2.466547 2.812296 2.865014 3.956268 19 H 3.693947 2.440367 2.977845 3.903448 4.992091 16 17 18 19 16 H 0.000000 17 C 2.859961 0.000000 18 H 2.484173 1.107274 0.000000 19 H 3.932207 1.103403 1.749837 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2981010 0.7161594 0.5885285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4960140307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 0.000122 -0.000049 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) = -0.760642396294E-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=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.76D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-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 0.000581649 0.000129207 0.000683075 2 6 0.000402876 0.000008258 -0.000199061 3 6 0.000100076 -0.000178310 -0.000728617 4 6 0.000044056 -0.000136862 -0.000479821 5 6 0.000174152 -0.000007362 0.000157461 6 6 0.000485375 0.000185042 0.000805933 7 1 0.000054320 0.000030780 0.000110872 8 1 0.000040686 0.000000031 -0.000031222 9 1 0.000005372 0.000000940 0.000021330 10 1 0.000035419 0.000022891 0.000127415 11 8 -0.000079078 -0.000168270 -0.000546891 12 16 -0.001788720 0.000229348 0.000115013 13 8 -0.000181340 0.000638494 0.001724182 14 6 -0.000001828 -0.000170830 -0.000471634 15 1 -0.000001162 -0.000013662 -0.000039570 16 1 0.000005236 -0.000015512 -0.000037618 17 6 0.000072016 -0.000437177 -0.000979699 18 1 0.000030925 -0.000106136 -0.000087302 19 1 0.000019971 -0.000010868 -0.000143846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788720 RMS 0.000445714 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011439854 at pt 71 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.33722 # 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 2.901096 -1.099402 -0.278409 2 6 0 1.647603 -1.560513 0.131656 3 6 0 0.626146 -0.643149 0.412062 4 6 0 0.874015 0.741592 0.299003 5 6 0 2.133902 1.193906 -0.103779 6 6 0 3.144005 0.272971 -0.398381 7 1 0 3.691507 -1.812950 -0.508869 8 1 0 1.464437 -2.628987 0.226075 9 1 0 2.326735 2.261694 -0.200940 10 1 0 4.120746 0.625614 -0.725521 11 8 0 -1.361352 1.341676 -0.327288 12 16 0 -1.863399 -0.275498 -0.476134 13 8 0 -3.211580 -0.414139 0.063570 14 6 0 -0.274761 1.681358 0.540246 15 1 0 -0.056117 2.730283 0.254577 16 1 0 -0.624416 1.659683 1.590238 17 6 0 -0.747455 -1.078057 0.754355 18 1 0 -1.033512 -0.795351 1.786254 19 1 0 -0.894007 -2.171076 0.713719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397148 0.000000 3 C 2.420808 1.401270 0.000000 4 C 2.798521 2.434364 1.411287 0.000000 5 C 2.424529 2.806909 2.431911 1.397904 0.000000 6 C 1.398859 2.425247 2.799233 2.420497 1.398292 7 H 1.089501 2.156743 3.407782 3.888007 3.410485 8 H 2.158269 1.088164 2.163532 3.422677 3.895060 9 H 3.410697 3.896294 3.421387 2.161261 1.089402 10 H 2.159430 3.410329 3.887941 3.406518 2.158025 11 O 4.912201 4.205608 2.904535 2.397750 3.505509 12 S 4.839249 3.787850 2.668688 3.021381 4.275068 13 O 6.160466 4.993042 3.860316 4.252438 5.584621 14 C 4.299871 3.791063 2.496278 1.503678 2.540480 15 H 4.867819 4.618300 3.445334 2.195907 2.699084 16 H 4.851146 4.202284 2.873159 2.180705 3.270314 17 C 3.791962 2.521273 1.480908 2.479442 3.768345 18 H 4.453810 3.242151 2.160101 2.865793 4.190689 19 H 4.066400 2.677941 2.176333 3.432423 4.599960 6 7 8 9 10 6 C 0.000000 7 H 2.159405 0.000000 8 H 3.410609 2.483123 0.000000 9 H 2.159151 4.308149 4.984441 0.000000 10 H 1.088761 2.485514 4.307429 2.484033 0.000000 11 O 4.630921 5.959532 4.904840 3.803207 5.542990 12 S 5.037952 5.763836 4.136000 4.906149 6.056748 13 O 6.409289 7.066609 5.176591 6.156540 7.447601 14 C 3.814779 5.389074 4.658604 2.766574 4.694385 15 H 4.087238 5.938728 5.570876 2.470840 4.778745 16 H 4.480912 5.923902 4.961545 3.504287 5.380390 17 C 4.277562 4.673348 2.752622 4.638660 5.365809 18 H 4.833797 5.350598 3.469312 4.958399 5.907160 19 H 4.849297 4.759193 2.451477 5.555108 5.919514 11 12 13 14 15 11 O 0.000000 12 S 1.699841 0.000000 13 O 2.580504 1.458799 0.000000 14 C 1.431320 2.717735 3.639126 0.000000 15 H 1.992594 3.582586 4.458791 1.108898 0.000000 16 H 2.078727 3.090291 3.650325 1.106892 1.803646 17 C 2.720649 1.844868 2.643839 2.807785 3.902714 18 H 3.023478 2.465230 2.803024 2.874426 3.966287 19 H 3.693445 2.438993 2.980045 3.905741 4.993615 16 17 18 19 16 H 0.000000 17 C 2.865146 0.000000 18 H 2.496592 1.107505 0.000000 19 H 3.938995 1.103548 1.749975 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3067978 0.7139989 0.5866500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4278579648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000371 -0.000201 -0.000134 Rot= 1.000000 -0.000153 0.000121 -0.000048 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) = -0.762927747027E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-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 0.000507833 0.000124312 0.000602581 2 6 0.000356288 0.000012515 -0.000209872 3 6 0.000087738 -0.000156031 -0.000667136 4 6 0.000045477 -0.000119273 -0.000409748 5 6 0.000162608 0.000001366 0.000201380 6 6 0.000435767 0.000175910 0.000762707 7 1 0.000047333 0.000027603 0.000096350 8 1 0.000035933 0.000000753 -0.000033423 9 1 0.000005766 0.000001459 0.000027448 10 1 0.000030456 0.000020969 0.000119778 11 8 -0.000012659 -0.000189277 -0.000618481 12 16 -0.001683052 0.000200314 0.000122116 13 8 -0.000109855 0.000596652 0.001666782 14 6 -0.000013670 -0.000158134 -0.000448506 15 1 -0.000001795 -0.000012407 -0.000036613 16 1 -0.000001287 -0.000014635 -0.000037142 17 6 0.000060468 -0.000405091 -0.000918183 18 1 0.000027916 -0.000100077 -0.000084594 19 1 0.000018735 -0.000006928 -0.000135443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001683052 RMS 0.000420923 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012118583 at pt 71 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 8.60644 # 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 2.908552 -1.097445 -0.270131 2 6 0 1.652210 -1.560647 0.128592 3 6 0 0.627116 -0.645180 0.402599 4 6 0 0.874245 0.739885 0.293498 5 6 0 2.136255 1.194331 -0.100525 6 6 0 3.150299 0.275391 -0.387393 7 1 0 3.702116 -1.809623 -0.493831 8 1 0 1.469869 -2.629515 0.220181 9 1 0 2.328017 2.262495 -0.195709 10 1 0 4.129173 0.629821 -0.706075 11 8 0 -1.361083 1.339561 -0.334446 12 16 0 -1.872057 -0.274412 -0.475762 13 8 0 -3.213568 -0.407754 0.082226 14 6 0 -0.275089 1.679126 0.533732 15 1 0 -0.056413 2.728141 0.248341 16 1 0 -0.625124 1.657171 1.583614 17 6 0 -0.746309 -1.083782 0.741047 18 1 0 -1.029890 -0.811352 1.776635 19 1 0 -0.891047 -2.176783 0.690720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397115 0.000000 3 C 2.421169 1.401420 0.000000 4 C 2.798546 2.434106 1.411163 0.000000 5 C 2.424344 2.806545 2.431961 1.398014 0.000000 6 C 1.398882 2.425190 2.799642 2.420700 1.398223 7 H 1.089488 2.156737 3.408099 3.888024 3.410330 8 H 2.158113 1.088171 2.163584 3.422426 3.894704 9 H 3.410536 3.895933 3.421346 2.161276 1.089406 10 H 2.159493 3.410302 3.888341 3.406731 2.158028 11 O 4.916596 4.207796 2.904370 2.398045 3.508159 12 S 4.855295 3.800014 2.674856 3.027001 4.285391 13 O 6.170914 5.000711 3.861329 4.251109 5.587546 14 C 4.300129 3.791404 2.496711 1.503614 2.540057 15 H 4.867745 4.618164 3.445331 2.195752 2.698532 16 H 4.848829 4.202106 2.874669 2.180349 3.267378 17 C 3.792186 2.520991 1.480950 2.480374 3.769246 18 H 4.447744 3.235916 2.158995 2.869105 4.191774 19 H 4.065114 2.676522 2.175692 3.432345 4.599460 6 7 8 9 10 6 C 0.000000 7 H 2.159425 0.000000 8 H 3.410494 2.482934 0.000000 9 H 2.159044 4.308035 4.984089 0.000000 10 H 1.088749 2.485621 4.307333 2.484001 0.000000 11 O 4.635496 5.964792 4.906676 3.805327 5.548401 12 S 5.053133 5.781748 4.147206 4.914769 6.073339 13 O 6.417634 7.079814 5.185541 6.157648 7.457468 14 C 3.814738 5.389380 4.659139 2.765604 4.694219 15 H 4.086948 5.938743 5.570890 2.469719 4.778388 16 H 4.477499 5.921102 4.962220 3.500492 5.376008 17 C 4.278350 4.673356 2.751734 4.639672 5.366649 18 H 4.830943 5.342607 3.460790 4.961271 5.903962 19 H 4.848501 4.757637 2.449551 5.554756 5.918671 11 12 13 14 15 11 O 0.000000 12 S 1.698816 0.000000 13 O 2.580392 1.459034 0.000000 14 C 1.431230 2.717664 3.632297 0.000000 15 H 1.992476 3.582767 4.452983 1.108918 0.000000 16 H 2.078814 3.086565 3.635674 1.106914 1.803707 17 C 2.721622 1.844726 2.641671 2.810460 3.905057 18 H 3.031960 2.463908 2.793271 2.883923 3.976349 19 H 3.692773 2.437637 2.982253 3.907951 4.995057 16 17 18 19 16 H 0.000000 17 C 2.870092 0.000000 18 H 2.508924 1.107736 0.000000 19 H 3.945526 1.103690 1.750111 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3151554 0.7119709 0.5849003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3668424163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 0.000121 -0.000047 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) = -0.765080394128E-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000443934 0.000120522 0.000530441 2 6 0.000315976 0.000015710 -0.000220098 3 6 0.000076449 -0.000137288 -0.000612004 4 6 0.000044478 -0.000104750 -0.000349791 5 6 0.000149351 0.000008734 0.000236954 6 6 0.000391184 0.000167816 0.000723221 7 1 0.000041469 0.000024861 0.000083487 8 1 0.000031936 0.000001465 -0.000035447 9 1 0.000005657 0.000001731 0.000032456 10 1 0.000025956 0.000019257 0.000113009 11 8 0.000038568 -0.000209074 -0.000670897 12 16 -0.001578152 0.000166245 0.000132151 13 8 -0.000046454 0.000572672 0.001602414 14 6 -0.000025241 -0.000147274 -0.000428222 15 1 -0.000002506 -0.000011451 -0.000034274 16 1 -0.000006591 -0.000013662 -0.000036953 17 6 0.000050876 -0.000377415 -0.000857867 18 1 0.000025450 -0.000094286 -0.000081494 19 1 0.000017662 -0.000003815 -0.000127084 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602414 RMS 0.000398161 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012810582 at pt 71 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.87566 # 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 2.915504 -1.095450 -0.262429 2 6 0 1.656498 -1.560714 0.125194 3 6 0 0.628009 -0.647102 0.393389 4 6 0 0.874466 0.738286 0.288536 5 6 0 2.138577 1.194851 -0.096597 6 6 0 3.156275 0.277868 -0.376348 7 1 0 3.711948 -1.806284 -0.480022 8 1 0 1.474887 -2.629981 0.213606 9 1 0 2.329402 2.263399 -0.189358 10 1 0 4.137193 0.634061 -0.686627 11 8 0 -1.360260 1.337122 -0.342547 12 16 0 -1.880594 -0.273474 -0.475326 13 8 0 -3.215034 -0.401212 0.101235 14 6 0 -0.275615 1.676926 0.527141 15 1 0 -0.056871 2.726038 0.242114 16 1 0 -0.626776 1.654702 1.576650 17 6 0 -0.745226 -1.089436 0.727890 18 1 0 -1.026461 -0.827307 1.767016 19 1 0 -0.888113 -2.182329 0.667856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421517 1.401572 0.000000 4 C 2.798568 2.433856 1.411040 0.000000 5 C 2.424169 2.806195 2.432015 1.398126 0.000000 6 C 1.398910 2.425130 2.800034 2.420890 1.398152 7 H 1.089475 2.156726 3.408406 3.888036 3.410180 8 H 2.157956 1.088178 2.163638 3.422184 3.894362 9 H 3.410384 3.895586 3.421309 2.161295 1.089410 10 H 2.159555 3.410269 3.888725 3.406933 2.158028 11 O 4.919958 4.209165 2.903785 2.398098 3.510355 12 S 4.870679 3.811644 2.680924 3.032737 4.295713 13 O 6.180430 5.007679 3.861969 4.249418 5.589965 14 C 4.300317 3.791693 2.497105 1.503551 2.539640 15 H 4.867581 4.617960 3.445290 2.195610 2.698009 16 H 4.846988 4.202257 2.876264 2.180088 3.264720 17 C 3.792322 2.520640 1.480988 2.481330 3.770154 18 H 4.441805 3.229820 2.157915 2.872370 4.192809 19 H 4.063771 2.675057 2.175058 3.432281 4.598976 6 7 8 9 10 6 C 0.000000 7 H 2.159446 0.000000 8 H 3.410381 2.482749 0.000000 9 H 2.158940 4.307928 4.983749 0.000000 10 H 1.088736 2.485720 4.307234 2.483974 0.000000 11 O 4.639208 5.968853 4.907675 3.807239 5.552898 12 S 5.067920 5.798797 4.157764 4.923573 6.089501 13 O 6.425171 7.091909 5.193785 6.158358 7.466442 14 C 3.814646 5.389600 4.659615 2.764677 4.694004 15 H 4.086605 5.938638 5.570820 2.468705 4.777981 16 H 4.474522 5.918856 4.963203 3.496897 5.372106 17 C 4.279085 4.673256 2.750758 4.640709 5.367431 18 H 4.828116 5.334801 3.452457 4.964039 5.900787 19 H 4.847680 4.756006 2.447550 5.554432 5.917801 11 12 13 14 15 11 O 0.000000 12 S 1.697763 0.000000 13 O 2.580492 1.459271 0.000000 14 C 1.431181 2.717528 3.624947 0.000000 15 H 1.992421 3.582982 4.446745 1.108930 0.000000 16 H 2.078984 3.082293 3.619768 1.106922 1.803757 17 C 2.722551 1.844609 2.639375 2.813111 3.907384 18 H 3.040795 2.462594 2.783206 2.893483 3.986439 19 H 3.691934 2.436311 2.984627 3.910090 4.996427 16 17 18 19 16 H 0.000000 17 C 2.874842 0.000000 18 H 2.521182 1.107965 0.000000 19 H 3.951836 1.103828 1.750250 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3231805 0.7100739 0.5832792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3129313595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 0.000119 -0.000047 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) = -0.767113314972E-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.77D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-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 0.000388820 0.000117402 0.000466543 2 6 0.000281250 0.000018120 -0.000228457 3 6 0.000066296 -0.000121473 -0.000562576 4 6 0.000041912 -0.000092692 -0.000298690 5 6 0.000135289 0.000014654 0.000264765 6 6 0.000351126 0.000160180 0.000686483 7 1 0.000036522 0.000022520 0.000072220 8 1 0.000028593 0.000002180 -0.000037098 9 1 0.000005204 0.000001776 0.000036410 10 1 0.000021890 0.000017687 0.000106858 11 8 0.000077433 -0.000226628 -0.000706439 12 16 -0.001476607 0.000132002 0.000143136 13 8 0.000009210 0.000558854 0.001533621 14 6 -0.000035829 -0.000137866 -0.000409972 15 1 -0.000003216 -0.000010720 -0.000032395 16 1 -0.000010793 -0.000012648 -0.000036926 17 6 0.000042806 -0.000353201 -0.000800222 18 1 0.000023399 -0.000088830 -0.000078234 19 1 0.000016693 -0.000001319 -0.000119029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533621 RMS 0.000377139 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013510523 at pt 95 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.14489 # 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 2.921989 -1.093416 -0.255276 2 6 0 1.660494 -1.560722 0.121480 3 6 0 0.628827 -0.648933 0.384427 4 6 0 0.874656 0.736776 0.284068 5 6 0 2.140837 1.195455 -0.092056 6 6 0 3.161938 0.280396 -0.365261 7 1 0 3.721071 -1.802930 -0.467379 8 1 0 1.479537 -2.630391 0.206389 9 1 0 2.330833 2.264396 -0.181987 10 1 0 4.144812 0.638336 -0.667184 11 8 0 -1.358969 1.334365 -0.351464 12 16 0 -1.888978 -0.272698 -0.474815 13 8 0 -3.215989 -0.394438 0.120489 14 6 0 -0.276336 1.674756 0.520474 15 1 0 -0.057493 2.723961 0.235851 16 1 0 -0.629277 1.652305 1.569378 17 6 0 -0.744200 -1.095032 0.714920 18 1 0 -1.023194 -0.843198 1.757433 19 1 0 -0.885199 -2.187728 0.645193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397029 0.000000 3 C 2.421854 1.401726 0.000000 4 C 2.798583 2.433613 1.410920 0.000000 5 C 2.423999 2.805858 2.432073 1.398238 0.000000 6 C 1.398940 2.425071 2.800417 2.421068 1.398078 7 H 1.089463 2.156710 3.408703 3.888041 3.410033 8 H 2.157798 1.088185 2.163695 3.421948 3.894032 9 H 3.410240 3.895250 3.421277 2.161314 1.089413 10 H 2.159614 3.410233 3.889100 3.407124 2.158025 11 O 4.922396 4.209793 2.902817 2.397936 3.512155 12 S 4.885404 3.822737 2.686855 3.038522 4.305971 13 O 6.189066 5.014010 3.862259 4.247327 5.591826 14 C 4.300447 3.791942 2.497471 1.503488 2.539222 15 H 4.867329 4.617691 3.445218 2.195479 2.697500 16 H 4.845600 4.202737 2.877957 2.179915 3.262300 17 C 3.792390 2.520236 1.481024 2.482307 3.771071 18 H 4.435997 3.223874 2.156863 2.875580 4.193782 19 H 4.062394 2.673568 2.174434 3.432234 4.598517 6 7 8 9 10 6 C 0.000000 7 H 2.159469 0.000000 8 H 3.410269 2.482565 0.000000 9 H 2.158838 4.307825 4.983420 0.000000 10 H 1.088724 2.485812 4.307133 2.483950 0.000000 11 O 4.642160 5.971840 4.907913 3.808979 5.556595 12 S 5.082289 5.815008 4.167691 4.932483 6.105212 13 O 6.431898 7.102974 5.201426 6.158581 7.474520 14 C 3.814511 5.389751 4.660046 2.763776 4.693746 15 H 4.086207 5.938419 5.570674 2.467770 4.777518 16 H 4.471943 5.917141 4.964506 3.493448 5.368637 17 C 4.279779 4.673072 2.749716 4.641769 5.368167 18 H 4.825311 5.327187 3.444337 4.966687 5.897626 19 H 4.846852 4.754326 2.445502 5.554142 5.916924 11 12 13 14 15 11 O 0.000000 12 S 1.696695 0.000000 13 O 2.580702 1.459509 0.000000 14 C 1.431166 2.717313 3.617058 0.000000 15 H 1.992424 3.583203 4.440024 1.108934 0.000000 16 H 2.079224 3.077533 3.602710 1.106919 1.803795 17 C 2.723433 1.844511 2.637028 2.815746 3.909703 18 H 3.049914 2.461298 2.772963 2.903094 3.996550 19 H 3.690924 2.435022 2.987270 3.912166 4.997734 16 17 18 19 16 H 0.000000 17 C 2.879438 0.000000 18 H 2.533392 1.108193 0.000000 19 H 3.957962 1.103960 1.750394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3308789 0.7083037 0.5817837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2658749530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000281 -0.000183 -0.000165 Rot= 1.000000 -0.000187 0.000118 -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) = -0.769037003793E-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341362 0.000114573 0.000410591 2 6 0.000251415 0.000019930 -0.000234284 3 6 0.000057272 -0.000108092 -0.000518214 4 6 0.000038348 -0.000082640 -0.000255456 5 6 0.000121025 0.000019105 0.000285395 6 6 0.000315100 0.000152657 0.000651859 7 1 0.000032317 0.000020535 0.000062463 8 1 0.000025799 0.000002894 -0.000038280 9 1 0.000004519 0.000001621 0.000039373 10 1 0.000018220 0.000016214 0.000101169 11 8 0.000105911 -0.000241196 -0.000727088 12 16 -0.001379960 0.000100418 0.000154019 13 8 0.000058188 0.000550042 0.001462047 14 6 -0.000045029 -0.000129541 -0.000393221 15 1 -0.000003867 -0.000010149 -0.000030876 16 1 -0.000014002 -0.000011614 -0.000036959 17 6 0.000035910 -0.000331760 -0.000746122 18 1 0.000021673 -0.000083740 -0.000074991 19 1 0.000015799 0.000000741 -0.000111427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462047 RMS 0.000357559 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014232394 at pt 95 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.41413 # 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 2.928048 -1.091348 -0.248633 2 6 0 1.664225 -1.560675 0.117475 3 6 0 0.629572 -0.650687 0.375698 4 6 0 0.874801 0.735342 0.280043 5 6 0 2.143010 1.196130 -0.086971 6 6 0 3.167298 0.282970 -0.354147 7 1 0 3.729557 -1.799561 -0.455812 8 1 0 1.483871 -2.630747 0.198586 9 1 0 2.332260 2.265469 -0.173706 10 1 0 4.152044 0.642641 -0.647755 11 8 0 -1.357292 1.331305 -0.361071 12 16 0 -1.897192 -0.272083 -0.474226 13 8 0 -3.216441 -0.387392 0.139900 14 6 0 -0.277242 1.672613 0.513730 15 1 0 -0.058276 2.721899 0.229513 16 1 0 -0.632522 1.650008 1.561827 17 6 0 -0.743226 -1.100583 0.702150 18 1 0 -1.020060 -0.859024 1.747904 19 1 0 -0.882304 -2.192992 0.622756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396979 0.000000 3 C 2.422182 1.401879 0.000000 4 C 2.798592 2.433375 1.410803 0.000000 5 C 2.423834 2.805532 2.432137 1.398348 0.000000 6 C 1.398972 2.425011 2.800793 2.421235 1.398003 7 H 1.089452 2.156692 3.408992 3.888039 3.409888 8 H 2.157639 1.088191 2.163754 3.421719 3.893712 9 H 3.410102 3.894924 3.421251 2.161334 1.089415 10 H 2.159672 3.410194 3.889469 3.407305 2.158019 11 O 4.924026 4.209765 2.901508 2.397590 3.513619 12 S 4.899493 3.833312 2.692628 3.044302 4.316115 13 O 6.196875 5.019762 3.862220 4.244813 5.593097 14 C 4.300530 3.792159 2.497817 1.503426 2.538798 15 H 4.866991 4.617360 3.445119 2.195358 2.696997 16 H 4.844632 4.203533 2.879754 2.179818 3.260079 17 C 3.792404 2.519792 1.481064 2.483305 3.771997 18 H 4.430316 3.218075 2.155839 2.878736 4.194692 19 H 4.061000 2.672068 2.173824 3.432202 4.598085 6 7 8 9 10 6 C 0.000000 7 H 2.159491 0.000000 8 H 3.410159 2.482381 0.000000 9 H 2.158738 4.307724 4.983101 0.000000 10 H 1.088712 2.485898 4.307031 2.483929 0.000000 11 O 4.644456 5.973887 4.907471 3.810586 5.559607 12 S 5.096230 5.830423 4.177027 4.941432 6.120465 13 O 6.437825 7.113086 5.208552 6.158255 7.481708 14 C 3.814338 5.389846 4.660444 2.762887 4.693449 15 H 4.085751 5.938093 5.570457 2.466896 4.776998 16 H 4.469718 5.915921 4.966126 3.490100 5.365549 17 C 4.280441 4.672818 2.748625 4.642848 5.368868 18 H 4.822524 5.319759 3.436431 4.969215 5.894476 19 H 4.846030 4.752616 2.443426 5.553886 5.916053 11 12 13 14 15 11 O 0.000000 12 S 1.695626 0.000000 13 O 2.580954 1.459748 0.000000 14 C 1.431181 2.717009 3.608638 0.000000 15 H 1.992483 3.583405 4.432802 1.108931 0.000000 16 H 2.079520 3.072350 3.584622 1.106906 1.803821 17 C 2.724260 1.844427 2.634684 2.818379 3.912022 18 H 3.059256 2.460025 2.762644 2.912757 4.006689 19 H 3.689742 2.433775 2.990241 3.914191 4.998982 16 17 18 19 16 H 0.000000 17 C 2.883930 0.000000 18 H 2.545595 1.108418 0.000000 19 H 3.963950 1.104085 1.750544 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3382567 0.7066541 0.5804081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2252856618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 0.000117 -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) = -0.770859665281E-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000300471 0.000111712 0.000362109 2 6 0.000225844 0.000021277 -0.000237313 3 6 0.000049318 -0.000096696 -0.000478343 4 6 0.000034195 -0.000074282 -0.000219210 5 6 0.000106983 0.000022130 0.000299395 6 6 0.000282629 0.000145095 0.000618929 7 1 0.000028706 0.000018857 0.000054109 8 1 0.000023460 0.000003587 -0.000038961 9 1 0.000003690 0.000001300 0.000041428 10 1 0.000014909 0.000014812 0.000095840 11 8 0.000125526 -0.000252279 -0.000734634 12 16 -0.001288476 0.000072928 0.000164038 13 8 0.000101031 0.000542836 0.001388939 14 6 -0.000052632 -0.000121973 -0.000377589 15 1 -0.000004424 -0.000009682 -0.000029639 16 1 -0.000016322 -0.000010567 -0.000036948 17 6 0.000029931 -0.000312548 -0.000695915 18 1 0.000020202 -0.000079018 -0.000071891 19 1 0.000014957 0.000002512 -0.000104343 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388939 RMS 0.000339101 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014983646 at pt 95 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.68338 # 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 2.933724 -1.089248 -0.242450 2 6 0 1.667725 -1.560581 0.113215 3 6 0 0.630246 -0.652378 0.367183 4 6 0 0.874888 0.733968 0.276402 5 6 0 2.145078 1.196861 -0.081411 6 6 0 3.172368 0.285579 -0.343014 7 1 0 3.737479 -1.796176 -0.445211 8 1 0 1.487935 -2.631054 0.190266 9 1 0 2.333645 2.266601 -0.164630 10 1 0 4.158904 0.646968 -0.628345 11 8 0 -1.355308 1.327963 -0.371246 12 16 0 -1.905229 -0.271618 -0.473555 13 8 0 -3.216403 -0.380058 0.159398 14 6 0 -0.278316 1.670498 0.506907 15 1 0 -0.059207 2.719846 0.223061 16 1 0 -0.636402 1.647835 1.554026 17 6 0 -0.742299 -1.106102 0.689575 18 1 0 -1.017039 -0.874798 1.738432 19 1 0 -0.879426 -2.198135 0.600536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396927 0.000000 3 C 2.422503 1.402033 0.000000 4 C 2.798594 2.433141 1.410690 0.000000 5 C 2.423672 2.805215 2.432209 1.398458 0.000000 6 C 1.399004 2.424954 2.801166 2.421393 1.397926 7 H 1.089441 2.156670 3.409275 3.888031 3.409745 8 H 2.157479 1.088198 2.163814 3.421494 3.893402 9 H 3.409967 3.894608 3.421233 2.161353 1.089416 10 H 2.159728 3.410155 3.889834 3.407477 2.158012 11 O 4.924966 4.209171 2.899906 2.397092 3.514811 12 S 4.912982 3.843400 2.698231 3.050031 4.326106 13 O 6.203909 5.024985 3.861870 4.241863 5.593759 14 C 4.300574 3.792353 2.498152 1.503363 2.538364 15 H 4.866573 4.616970 3.444998 2.195243 2.696491 16 H 4.844042 4.204624 2.881661 2.179787 3.258015 17 C 3.792373 2.519316 1.481108 2.484323 3.772930 18 H 4.424749 3.212411 2.154841 2.881847 4.195543 19 H 4.059602 2.670568 2.173229 3.432187 4.597681 6 7 8 9 10 6 C 0.000000 7 H 2.159513 0.000000 8 H 3.410051 2.482197 0.000000 9 H 2.158640 4.307625 4.982791 0.000000 10 H 1.088701 2.485979 4.306928 2.483912 0.000000 11 O 4.646204 5.975132 4.906439 3.812100 5.562049 12 S 5.109746 5.845103 4.185828 4.950358 6.135265 13 O 6.442972 7.122318 5.215240 6.157340 7.488022 14 C 3.814130 5.389895 4.660822 2.761999 4.693116 15 H 4.085239 5.937665 5.570176 2.466065 4.776419 16 H 4.467799 5.915149 4.968052 3.486808 5.362783 17 C 4.281078 4.672510 2.747495 4.643945 5.369540 18 H 4.819753 5.312502 3.428724 4.971631 5.891332 19 H 4.845219 4.750891 2.441339 5.553663 5.915194 11 12 13 14 15 11 O 0.000000 12 S 1.694562 0.000000 13 O 2.581200 1.459988 0.000000 14 C 1.431221 2.716610 3.599708 0.000000 15 H 1.992590 3.583564 4.425081 1.108922 0.000000 16 H 2.079859 3.066807 3.565634 1.106887 1.803837 17 C 2.725031 1.844354 2.632379 2.821021 3.914349 18 H 3.068765 2.458778 2.752329 2.922482 4.016871 19 H 3.688386 2.432573 2.993571 3.916175 5.000178 16 17 18 19 16 H 0.000000 17 C 2.888366 0.000000 18 H 2.557844 1.108641 0.000000 19 H 3.969847 1.104204 1.750704 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3453206 0.7051177 0.5791455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1906805973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 0.000116 -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) = -0.772587436308E-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265209 0.000108680 0.000320485 2 6 0.000203870 0.000022257 -0.000237510 3 6 0.000042359 -0.000087006 -0.000442441 4 6 0.000029802 -0.000067247 -0.000189157 5 6 0.000093364 0.000023841 0.000307421 6 6 0.000253339 0.000137342 0.000587340 7 1 0.000025576 0.000017431 0.000047031 8 1 0.000021499 0.000004246 -0.000039141 9 1 0.000002778 0.000000852 0.000042648 10 1 0.000011906 0.000013458 0.000090797 11 8 0.000137525 -0.000259666 -0.000730789 12 16 -0.001202232 0.000050073 0.000172918 13 8 0.000138453 0.000535107 0.001314964 14 6 -0.000058528 -0.000114914 -0.000362747 15 1 -0.000004863 -0.000009282 -0.000028623 16 1 -0.000017856 -0.000009511 -0.000036814 17 6 0.000024699 -0.000295128 -0.000649577 18 1 0.000018943 -0.000074651 -0.000069020 19 1 0.000014158 0.000004117 -0.000097785 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314964 RMS 0.000321479 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015791331 at pt 95 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.95264 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.939059 -1.087121 -0.236668 2 6 0 1.671022 -1.560444 0.108735 3 6 0 0.630853 -0.654017 0.358859 4 6 0 0.874907 0.732640 0.273084 5 6 0 2.147028 1.197633 -0.075446 6 6 0 3.177165 0.288213 -0.331868 7 1 0 3.744908 -1.792779 -0.435453 8 1 0 1.491776 -2.631314 0.181502 9 1 0 2.334955 2.267775 -0.154874 10 1 0 4.165412 0.651305 -0.608953 11 8 0 -1.353092 1.324370 -0.381870 12 16 0 -1.913088 -0.271288 -0.472803 13 8 0 -3.215885 -0.372441 0.178929 14 6 0 -0.279543 1.668412 0.500000 15 1 0 -0.060273 2.717795 0.216461 16 1 0 -0.640806 1.645808 1.546002 17 6 0 -0.741414 -1.111602 0.677175 18 1 0 -1.014109 -0.890543 1.729004 19 1 0 -0.876562 -2.203167 0.578500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396874 0.000000 3 C 2.422819 1.402185 0.000000 4 C 2.798590 2.432909 1.410581 0.000000 5 C 2.423511 2.804905 2.432286 1.398565 0.000000 6 C 1.399036 2.424897 2.801536 2.421544 1.397847 7 H 1.089431 2.156647 3.409553 3.888017 3.409602 8 H 2.157319 1.088204 2.163874 3.421273 3.893098 9 H 3.409833 3.894298 3.421221 2.161372 1.089417 10 H 2.159783 3.410116 3.890197 3.407643 2.158003 11 O 4.925336 4.208100 2.898056 2.396474 3.515792 12 S 4.925919 3.853045 2.703660 3.055673 4.335916 13 O 6.210220 5.029726 3.861224 4.238473 5.593807 14 C 4.300587 3.792533 2.498483 1.503301 2.537916 15 H 4.866077 4.616526 3.444858 2.195132 2.695975 16 H 4.843785 4.205988 2.883681 2.179811 3.256067 17 C 3.792307 2.518815 1.481157 2.485360 3.773871 18 H 4.419282 3.206862 2.153867 2.884928 4.196345 19 H 4.058205 2.669074 2.172650 3.432184 4.597302 6 7 8 9 10 6 C 0.000000 7 H 2.159534 0.000000 8 H 3.409945 2.482011 0.000000 9 H 2.158544 4.307527 4.982487 0.000000 10 H 1.088690 2.486055 4.306824 2.483896 0.000000 11 O 4.647509 5.975708 4.904906 3.813558 5.564033 12 S 5.122848 5.859117 4.194156 4.959212 6.149624 13 O 6.447361 7.130742 5.221551 6.155810 7.493488 14 C 3.813893 5.389909 4.661187 2.761104 4.692750 15 H 4.084671 5.937143 5.569834 2.465263 4.775783 16 H 4.466134 5.914772 4.970266 3.483529 5.360279 17 C 4.281695 4.672155 2.746335 4.645056 5.370187 18 H 4.816994 5.305389 3.421185 4.973952 5.888190 19 H 4.844424 4.749159 2.439251 5.553468 5.914352 11 12 13 14 15 11 O 0.000000 12 S 1.693513 0.000000 13 O 2.581407 1.460229 0.000000 14 C 1.431281 2.716110 3.590303 0.000000 15 H 1.992741 3.583661 4.416884 1.108908 0.000000 16 H 2.080231 3.060969 3.545878 1.106861 1.803844 17 C 2.725745 1.844288 2.630136 2.823685 3.916694 18 H 3.078399 2.457559 2.742076 2.932285 4.027120 19 H 3.686856 2.431416 2.997273 3.918127 5.001327 16 17 18 19 16 H 0.000000 17 C 2.892800 0.000000 18 H 2.570199 1.108862 0.000000 19 H 3.975707 1.104317 1.750874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3520779 0.7036865 0.5779878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1615229477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 0.000114 -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) = -0.774224678120E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234677 0.000105316 0.000285037 2 6 0.000184984 0.000022936 -0.000235026 3 6 0.000036283 -0.000078695 -0.000409981 4 6 0.000025414 -0.000061296 -0.000164517 5 6 0.000080360 0.000024372 0.000310094 6 6 0.000226849 0.000129413 0.000556814 7 1 0.000022831 0.000016202 0.000041091 8 1 0.000019846 0.000004854 -0.000038848 9 1 0.000001830 0.000000316 0.000043116 10 1 0.000009167 0.000012139 0.000085982 11 8 0.000143034 -0.000263341 -0.000717204 12 16 -0.001120982 0.000031851 0.000180572 13 8 0.000170965 0.000525550 0.001240529 14 6 -0.000062711 -0.000108178 -0.000348398 15 1 -0.000005172 -0.000008919 -0.000027766 16 1 -0.000018709 -0.000008450 -0.000036493 17 6 0.000020076 -0.000279118 -0.000606856 18 1 0.000017865 -0.000070606 -0.000066431 19 1 0.000013394 0.000005653 -0.000091716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240529 RMS 0.000304445 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016681780 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.22190 # 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 2.944097 -1.084974 -0.231225 2 6 0 1.674146 -1.560270 0.104073 3 6 0 0.631398 -0.655615 0.350697 4 6 0 0.874852 0.731348 0.270032 5 6 0 2.148851 1.198432 -0.069144 6 6 0 3.181705 0.290862 -0.320710 7 1 0 3.751914 -1.789370 -0.426410 8 1 0 1.495438 -2.631531 0.172369 9 1 0 2.336165 2.268974 -0.144548 10 1 0 4.171588 0.655642 -0.589574 11 8 0 -1.350712 1.320555 -0.392836 12 16 0 -1.920773 -0.271071 -0.471972 13 8 0 -3.214900 -0.364555 0.198454 14 6 0 -0.280902 1.666357 0.493005 15 1 0 -0.061454 2.715742 0.209680 16 1 0 -0.645629 1.643946 1.537778 17 6 0 -0.740568 -1.117095 0.664922 18 1 0 -1.011252 -0.906293 1.719604 19 1 0 -0.873714 -2.208098 0.556598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396819 0.000000 3 C 2.423130 1.402337 0.000000 4 C 2.798582 2.432679 1.410476 0.000000 5 C 2.423351 2.804601 2.432369 1.398671 0.000000 6 C 1.399067 2.424843 2.801905 2.421688 1.397769 7 H 1.089422 2.156622 3.409827 3.887999 3.409459 8 H 2.157160 1.088210 2.163934 3.421055 3.892800 9 H 3.409701 3.893994 3.421216 2.161390 1.089418 10 H 2.159836 3.410077 3.890559 3.407803 2.157993 11 O 4.925249 4.206642 2.896005 2.395766 3.516622 12 S 4.938356 3.862293 2.708918 3.061198 4.345521 13 O 6.215857 5.034026 3.860298 4.234643 5.593243 14 C 4.300575 3.792704 2.498819 1.503239 2.537452 15 H 4.865509 4.616031 3.444703 2.195024 2.695444 16 H 4.843811 4.207596 2.885817 2.179880 3.254197 17 C 3.792212 2.518294 1.481213 2.486415 3.774819 18 H 4.413892 3.201404 2.152915 2.887995 4.197110 19 H 4.056815 2.667593 2.172087 3.432193 4.596944 6 7 8 9 10 6 C 0.000000 7 H 2.159554 0.000000 8 H 3.409839 2.481825 0.000000 9 H 2.158448 4.307429 4.982189 0.000000 10 H 1.088678 2.486128 4.306720 2.483881 0.000000 11 O 4.648470 5.975748 4.902959 3.814998 5.565664 12 S 5.135556 5.872537 4.202076 4.967953 6.163562 13 O 6.451020 7.138421 5.227537 6.153653 7.498133 14 C 3.813629 5.389896 4.661548 2.760192 4.692354 15 H 4.084047 5.936533 5.569437 2.464479 4.775088 16 H 4.464672 5.914734 4.972747 3.480226 5.357980 17 C 4.282294 4.671762 2.745150 4.646180 5.370813 18 H 4.814244 5.298391 3.413777 4.976201 5.885046 19 H 4.843644 4.747428 2.437172 5.553296 5.913526 11 12 13 14 15 11 O 0.000000 12 S 1.692485 0.000000 13 O 2.581553 1.460471 0.000000 14 C 1.431358 2.715508 3.580462 0.000000 15 H 1.992928 3.583681 4.408240 1.108891 0.000000 16 H 2.080624 3.054894 3.525482 1.106833 1.803843 17 C 2.726401 1.844226 2.627970 2.826385 3.919066 18 H 3.088120 2.456367 2.731930 2.942190 4.037465 19 H 3.685152 2.430302 3.001345 3.920060 5.002432 16 17 18 19 16 H 0.000000 17 C 2.897281 0.000000 18 H 2.582723 1.109081 0.000000 19 H 3.981580 1.104423 1.751056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3585360 0.7023521 0.5769263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1372531102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 0.000113 -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) = -0.775774312420E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208108 0.000101561 0.000255024 2 6 0.000168685 0.000023364 -0.000230074 3 6 0.000031003 -0.000071513 -0.000380459 4 6 0.000021236 -0.000056192 -0.000144533 5 6 0.000068056 0.000023891 0.000308062 6 6 0.000202839 0.000121301 0.000527096 7 1 0.000020397 0.000015121 0.000036145 8 1 0.000018444 0.000005401 -0.000038124 9 1 0.000000880 -0.000000274 0.000042917 10 1 0.000006650 0.000010845 0.000081346 11 8 0.000143107 -0.000263436 -0.000695458 12 16 -0.001044334 0.000017948 0.000187009 13 8 0.000198965 0.000513420 0.001165891 14 6 -0.000065246 -0.000101637 -0.000334277 15 1 -0.000005350 -0.000008571 -0.000027015 16 1 -0.000018980 -0.000007393 -0.000035943 17 6 0.000015945 -0.000264191 -0.000567377 18 1 0.000016937 -0.000066838 -0.000064148 19 1 0.000012658 0.000007193 -0.000086081 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165891 RMS 0.000287804 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017681300 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 10.49117 # 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 2.948875 -1.082812 -0.226059 2 6 0 1.677125 -1.560064 0.099264 3 6 0 0.631884 -0.657181 0.342669 4 6 0 0.874718 0.730079 0.267187 5 6 0 2.150540 1.199245 -0.062565 6 6 0 3.186007 0.293515 -0.309540 7 1 0 3.758560 -1.785953 -0.417952 8 1 0 1.498958 -2.631706 0.162936 9 1 0 2.337255 2.270180 -0.133754 10 1 0 4.177454 0.659969 -0.570196 11 8 0 -1.348234 1.316550 -0.404048 12 16 0 -1.928294 -0.270948 -0.471062 13 8 0 -3.213459 -0.356422 0.217945 14 6 0 -0.282375 1.664333 0.485917 15 1 0 -0.062732 2.713684 0.202689 16 1 0 -0.650770 1.642266 1.529377 17 6 0 -0.739757 -1.122592 0.652782 18 1 0 -1.008451 -0.922084 1.710204 19 1 0 -0.870878 -2.212938 0.534768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396765 0.000000 3 C 2.423439 1.402488 0.000000 4 C 2.798569 2.432450 1.410375 0.000000 5 C 2.423190 2.804300 2.432457 1.398775 0.000000 6 C 1.399098 2.424789 2.802274 2.421829 1.397689 7 H 1.089413 2.156596 3.410098 3.887978 3.409316 8 H 2.157000 1.088216 2.163994 3.420840 3.892505 9 H 3.409568 3.893693 3.421215 2.161407 1.089419 10 H 2.159889 3.410039 3.890921 3.407959 2.157982 11 O 4.924811 4.204882 2.893799 2.394999 3.517356 12 S 4.950346 3.871194 2.714010 3.066585 4.354908 13 O 6.220863 5.037922 3.859103 4.230379 5.592072 14 C 4.300546 3.792873 2.499164 1.503176 2.536970 15 H 4.864872 4.615487 3.444534 2.194917 2.694895 16 H 4.844074 4.209423 2.888068 2.179983 3.252366 17 C 3.792090 2.517754 1.481276 2.487490 3.775773 18 H 4.408557 3.196008 2.151982 2.891067 4.197853 19 H 4.055435 2.666126 2.171537 3.432209 4.596603 6 7 8 9 10 6 C 0.000000 7 H 2.159573 0.000000 8 H 3.409734 2.481638 0.000000 9 H 2.158353 4.307330 4.981893 0.000000 10 H 1.088667 2.486199 4.306616 2.483867 0.000000 11 O 4.649180 5.975371 4.900684 3.816451 5.567040 12 S 5.147891 5.885437 4.209655 4.976547 6.177102 13 O 6.453977 7.145416 5.233242 6.150867 7.501987 14 C 3.813341 5.389862 4.661912 2.759258 4.691929 15 H 4.083369 5.935840 5.568990 2.463702 4.774334 16 H 4.463362 5.914978 4.975474 3.476863 5.355825 17 C 4.282878 4.671335 2.743943 4.647316 5.371421 18 H 4.811499 5.291475 3.406457 4.978402 5.881898 19 H 4.842879 4.745702 2.435108 5.553142 5.912714 11 12 13 14 15 11 O 0.000000 12 S 1.691482 0.000000 13 O 2.581623 1.460714 0.000000 14 C 1.431449 2.714806 3.570226 0.000000 15 H 1.993145 3.583614 4.399189 1.108872 0.000000 16 H 2.081028 3.048641 3.504566 1.106802 1.803837 17 C 2.727003 1.844164 2.625890 2.829133 3.921474 18 H 3.097902 2.455201 2.721925 2.952223 4.047937 19 H 3.683277 2.429228 3.005780 3.921984 5.003496 16 17 18 19 16 H 0.000000 17 C 2.901858 0.000000 18 H 2.595482 1.109298 0.000000 19 H 3.987517 1.104524 1.751251 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3647018 0.7011066 0.5759525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1173148614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 0.000113 -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) = -0.777238164424E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-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 0.000184816 0.000097378 0.000229702 2 6 0.000154544 0.000023580 -0.000222929 3 6 0.000026418 -0.000065243 -0.000353392 4 6 0.000017422 -0.000051736 -0.000128473 5 6 0.000056517 0.000022572 0.000301945 6 6 0.000181010 0.000113046 0.000497962 7 1 0.000018216 0.000014144 0.000032052 8 1 0.000017243 0.000005880 -0.000037016 9 1 -0.000000047 -0.000000889 0.000042136 10 1 0.000004321 0.000009571 0.000076847 11 8 0.000138740 -0.000260186 -0.000667046 12 16 -0.000971844 0.000007892 0.000192284 13 8 0.000222764 0.000498338 0.001091217 14 6 -0.000066245 -0.000095203 -0.000320144 15 1 -0.000005404 -0.000008226 -0.000026315 16 1 -0.000018770 -0.000006353 -0.000035146 17 6 0.000012212 -0.000250059 -0.000530695 18 1 0.000016138 -0.000063300 -0.000062178 19 1 0.000011947 0.000008793 -0.000080811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091217 RMS 0.000271416 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018820286 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.76045 # 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 2.953429 -1.080640 -0.221108 2 6 0 1.679984 -1.559832 0.094342 3 6 0 0.632318 -0.658724 0.334746 4 6 0 0.874503 0.728826 0.264494 5 6 0 2.152092 1.200059 -0.055767 6 6 0 3.190088 0.296163 -0.298351 7 1 0 3.764902 -1.782531 -0.409956 8 1 0 1.502372 -2.631844 0.153270 9 1 0 2.338211 2.271381 -0.122588 10 1 0 4.183030 0.664274 -0.550806 11 8 0 -1.345713 1.312389 -0.415421 12 16 0 -1.935660 -0.270896 -0.470075 13 8 0 -3.211571 -0.348070 0.237381 14 6 0 -0.283943 1.662345 0.478730 15 1 0 -0.064087 2.711618 0.195462 16 1 0 -0.656140 1.640782 1.520818 17 6 0 -0.738977 -1.128105 0.640716 18 1 0 -1.005690 -0.937958 1.700776 19 1 0 -0.868054 -2.217691 0.512943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396709 0.000000 3 C 2.423746 1.402638 0.000000 4 C 2.798555 2.432222 1.410278 0.000000 5 C 2.423029 2.804000 2.432547 1.398879 0.000000 6 C 1.399128 2.424735 2.802643 2.421967 1.397609 7 H 1.089404 2.156570 3.410367 3.887956 3.409171 8 H 2.156840 1.088222 2.164054 3.420627 3.892211 9 H 3.409435 3.893393 3.421219 2.161423 1.089420 10 H 2.159941 3.410001 3.891283 3.408113 2.157971 11 O 4.924122 4.202898 2.891478 2.394200 3.518041 12 S 4.961941 3.879794 2.718944 3.071816 4.364066 13 O 6.225280 5.041442 3.857651 4.225689 5.590306 14 C 4.300503 3.793045 2.499526 1.503114 2.536466 15 H 4.864171 4.614899 3.444356 2.194808 2.694323 16 H 4.844527 4.211442 2.890436 2.180111 3.250542 17 C 3.791946 2.517197 1.481346 2.488584 3.776733 18 H 4.403252 3.190644 2.151065 2.894167 4.198589 19 H 4.054066 2.664677 2.171002 3.432229 4.596273 6 7 8 9 10 6 C 0.000000 7 H 2.159591 0.000000 8 H 3.409629 2.481450 0.000000 9 H 2.158257 4.307230 4.981599 0.000000 10 H 1.088657 2.486267 4.306512 2.483852 0.000000 11 O 4.649722 5.974692 4.898160 3.817946 5.568248 12 S 5.159877 5.897885 4.216953 4.984966 6.190269 13 O 6.456260 7.151776 5.238699 6.147453 7.505079 14 C 3.813030 5.389812 4.662285 2.758296 4.691475 15 H 4.082638 5.935070 5.568497 2.462925 4.773524 16 H 4.462158 5.915452 4.978423 3.473410 5.353762 17 C 4.283449 4.670878 2.742714 4.648464 5.372011 18 H 4.808755 5.284604 3.399177 4.980581 5.878741 19 H 4.842125 4.743984 2.433065 5.552999 5.911915 11 12 13 14 15 11 O 0.000000 12 S 1.690508 0.000000 13 O 2.581608 1.460959 0.000000 14 C 1.431549 2.714005 3.559638 0.000000 15 H 1.993386 3.583451 4.389773 1.108851 0.000000 16 H 2.081436 3.042259 3.483242 1.106772 1.803825 17 C 2.727556 1.844102 2.623901 2.831944 3.923926 18 H 3.107727 2.454060 2.712085 2.962414 4.058570 19 H 3.681234 2.428192 3.010564 3.923906 5.004523 16 17 18 19 16 H 0.000000 17 C 2.906575 0.000000 18 H 2.608538 1.109514 0.000000 19 H 3.993562 1.104620 1.751459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3705812 0.6999422 0.5750582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1011732521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 0.000112 -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) = -0.778617280816E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-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 0.000164222 0.000092766 0.000208325 2 6 0.000142171 0.000023617 -0.000213867 3 6 0.000022446 -0.000059695 -0.000328338 4 6 0.000014086 -0.000047762 -0.000115633 5 6 0.000045778 0.000020590 0.000292352 6 6 0.000161095 0.000104689 0.000469227 7 1 0.000016234 0.000013237 0.000028677 8 1 0.000016202 0.000006288 -0.000035576 9 1 -0.000000933 -0.000001504 0.000040851 10 1 0.000002152 0.000008314 0.000072444 11 8 0.000130886 -0.000253894 -0.000633353 12 16 -0.000903082 0.000001135 0.000196462 13 8 0.000242635 0.000480192 0.001016640 14 6 -0.000065873 -0.000088826 -0.000305800 15 1 -0.000005344 -0.000007875 -0.000025618 16 1 -0.000018168 -0.000005341 -0.000034098 17 6 0.000008791 -0.000236483 -0.000496352 18 1 0.000015448 -0.000059940 -0.000060510 19 1 0.000011255 0.000010492 -0.000075832 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016640 RMS 0.000255187 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020133207 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.02973 # 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 2.957793 -1.078464 -0.216316 2 6 0 1.682744 -1.559578 0.089337 3 6 0 0.632703 -0.660250 0.326901 4 6 0 0.874205 0.727579 0.261906 5 6 0 2.153505 1.200864 -0.048801 6 6 0 3.193964 0.298796 -0.287141 7 1 0 3.770990 -1.779108 -0.402305 8 1 0 1.505709 -2.631945 0.143433 9 1 0 2.339020 2.272562 -0.111138 10 1 0 4.188336 0.668549 -0.531392 11 8 0 -1.343200 1.308102 -0.426883 12 16 0 -1.942882 -0.270897 -0.469011 13 8 0 -3.209247 -0.339526 0.256750 14 6 0 -0.285588 1.660395 0.471440 15 1 0 -0.065499 2.709544 0.187982 16 1 0 -0.661656 1.639505 1.512121 17 6 0 -0.738224 -1.133642 0.628685 18 1 0 -1.002958 -0.953955 1.691288 19 1 0 -0.865240 -2.222362 0.491051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396654 0.000000 3 C 2.424052 1.402788 0.000000 4 C 2.798540 2.431995 1.410183 0.000000 5 C 2.422865 2.803700 2.432640 1.398981 0.000000 6 C 1.399157 2.424681 2.803013 2.422105 1.397529 7 H 1.089396 2.156543 3.410635 3.887933 3.409025 8 H 2.156680 1.088228 2.164113 3.420415 3.891917 9 H 3.409299 3.893094 3.421225 2.161438 1.089421 10 H 2.159992 3.409963 3.891645 3.408265 2.157959 11 O 4.923269 4.200763 2.889082 2.393391 3.518721 12 S 4.973192 3.888138 2.723731 3.076877 4.372991 13 O 6.229141 5.044613 3.855951 4.220583 5.587958 14 C 4.300450 3.793225 2.499908 1.503053 2.535941 15 H 4.863410 4.614270 3.444169 2.194697 2.693727 16 H 4.845128 4.213627 2.892920 2.180256 3.248695 17 C 3.791782 2.516625 1.481423 2.489698 3.777698 18 H 4.397954 3.185281 2.150162 2.897314 4.199335 19 H 4.052709 2.663246 2.170478 3.432249 4.595948 6 7 8 9 10 6 C 0.000000 7 H 2.159608 0.000000 8 H 3.409523 2.481261 0.000000 9 H 2.158161 4.307127 4.981305 0.000000 10 H 1.088646 2.486335 4.306406 2.483836 0.000000 11 O 4.650171 5.973810 4.895459 3.819505 5.569367 12 S 5.171540 5.909948 4.224029 4.993189 6.203087 13 O 6.457894 7.157545 5.243933 6.143420 7.507437 14 C 3.812700 5.389752 4.662673 2.757301 4.690994 15 H 4.081856 5.934230 5.567961 2.462140 4.772659 16 H 4.461015 5.916105 4.981573 3.469839 5.351740 17 C 4.284008 4.670393 2.741463 4.649623 5.372584 18 H 4.806009 5.277744 3.391890 4.982766 5.875573 19 H 4.841381 4.742277 2.431049 5.552860 5.911124 11 12 13 14 15 11 O 0.000000 12 S 1.689566 0.000000 13 O 2.581504 1.461204 0.000000 14 C 1.431655 2.713109 3.548740 0.000000 15 H 1.993645 3.583188 4.380036 1.108829 0.000000 16 H 2.081841 3.035796 3.461609 1.106743 1.803810 17 C 2.728064 1.844036 2.622005 2.834827 3.926431 18 H 3.117581 2.452940 2.702431 2.972789 4.069396 19 H 3.679025 2.427189 3.015681 3.925835 5.005511 16 17 18 19 16 H 0.000000 17 C 2.911472 0.000000 18 H 2.621950 1.109728 0.000000 19 H 3.999756 1.104711 1.751682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3761783 0.6988521 0.5742357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0883288557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 0.000111 -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) = -0.779912204994E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145799 0.000087729 0.000190219 2 6 0.000131259 0.000023497 -0.000203180 3 6 0.000018998 -0.000054697 -0.000304881 4 6 0.000011270 -0.000044139 -0.000105369 5 6 0.000035882 0.000018104 0.000279851 6 6 0.000142858 0.000096303 0.000440717 7 1 0.000014412 0.000012374 0.000025886 8 1 0.000015282 0.000006623 -0.000033857 9 1 -0.000001759 -0.000002101 0.000039157 10 1 0.000000120 0.000007076 0.000068106 11 8 0.000120411 -0.000244918 -0.000595641 12 16 -0.000837602 -0.000002879 0.000199573 13 8 0.000258760 0.000459054 0.000942307 14 6 -0.000064300 -0.000082479 -0.000291088 15 1 -0.000005185 -0.000007516 -0.000024886 16 1 -0.000017261 -0.000004373 -0.000032814 17 6 0.000005628 -0.000223268 -0.000463895 18 1 0.000014847 -0.000056709 -0.000059132 19 1 0.000010581 0.000012318 -0.000071072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942307 RMS 0.000239063 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021656065 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.29901 # 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 2.961991 -1.076290 -0.211628 2 6 0 1.685424 -1.559305 0.084280 3 6 0 0.633043 -0.661764 0.319109 4 6 0 0.873823 0.726334 0.259377 5 6 0 2.154780 1.201650 -0.041715 6 6 0 3.197650 0.301407 -0.275904 7 1 0 3.776867 -1.775688 -0.394892 8 1 0 1.508995 -2.632015 0.133481 9 1 0 2.339673 2.273713 -0.099482 10 1 0 4.193388 0.672783 -0.511941 11 8 0 -1.340738 1.303721 -0.438370 12 16 0 -1.949974 -0.270931 -0.467870 13 8 0 -3.206493 -0.330825 0.276045 14 6 0 -0.287294 1.658485 0.464043 15 1 0 -0.066950 2.707463 0.180231 16 1 0 -0.667249 1.638443 1.503300 17 6 0 -0.737495 -1.139212 0.616652 18 1 0 -1.000241 -0.970115 1.681706 19 1 0 -0.862436 -2.226951 0.469025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396599 0.000000 3 C 2.424359 1.402937 0.000000 4 C 2.798526 2.431769 1.410091 0.000000 5 C 2.422700 2.803399 2.432733 1.399083 0.000000 6 C 1.399184 2.424626 2.803382 2.422243 1.397448 7 H 1.089388 2.156516 3.410903 3.887910 3.408877 8 H 2.156520 1.088234 2.164172 3.420204 3.891621 9 H 3.409161 3.892793 3.421232 2.161453 1.089422 10 H 2.160042 3.409924 3.892007 3.408418 2.157948 11 O 4.922332 4.198540 2.886645 2.392594 3.519432 12 S 4.984141 3.896267 2.728380 3.081761 4.381678 13 O 6.232475 5.047454 3.854013 4.215073 5.585042 14 C 4.300393 3.793416 2.500315 1.502992 2.535392 15 H 4.862594 4.613602 3.443975 2.194581 2.693105 16 H 4.845837 4.215956 2.895517 2.180410 3.246799 17 C 3.791597 2.516036 1.481507 2.490834 3.778669 18 H 4.392639 3.179892 2.149271 2.900530 4.200107 19 H 4.051364 2.661836 2.169964 3.432264 4.595623 6 7 8 9 10 6 C 0.000000 7 H 2.159624 0.000000 8 H 3.409416 2.481072 0.000000 9 H 2.158064 4.307022 4.981010 0.000000 10 H 1.088635 2.486403 4.306301 2.483819 0.000000 11 O 4.650591 5.972816 4.892648 3.821146 5.570462 12 S 5.182900 5.921682 4.230934 5.001199 6.215580 13 O 6.458903 7.162759 5.248965 6.138778 7.509088 14 C 3.812350 5.389686 4.663079 2.756269 4.690486 15 H 4.081026 5.933324 5.567387 2.461344 4.771740 16 H 4.459897 5.916890 4.984902 3.466130 5.349718 17 C 4.284555 4.669881 2.740188 4.650792 5.373142 18 H 4.803259 5.270861 3.384550 4.984985 5.872392 19 H 4.840642 4.740582 2.429063 5.552718 5.910339 11 12 13 14 15 11 O 0.000000 12 S 1.688658 0.000000 13 O 2.581312 1.461451 0.000000 14 C 1.431766 2.712123 3.537573 0.000000 15 H 1.993915 3.582826 4.370023 1.108808 0.000000 16 H 2.082237 3.029291 3.439758 1.106717 1.803794 17 C 2.728534 1.843964 2.620201 2.837795 3.928995 18 H 3.127458 2.451841 2.692977 2.983376 4.080445 19 H 3.676654 2.426216 3.021116 3.927776 5.006460 16 17 18 19 16 H 0.000000 17 C 2.916582 0.000000 18 H 2.635771 1.109941 0.000000 19 H 4.006133 1.104799 1.751920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3814954 0.6978301 0.5734779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0783244404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 0.000111 -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) = -0.781123199158E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-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 0.000129154 0.000082319 0.000174714 2 6 0.000121486 0.000023250 -0.000191160 3 6 0.000016006 -0.000050133 -0.000282674 4 6 0.000009039 -0.000040747 -0.000097090 5 6 0.000026805 0.000015270 0.000265001 6 6 0.000126101 0.000087930 0.000412309 7 1 0.000012716 0.000011534 0.000023574 8 1 0.000014456 0.000006887 -0.000031903 9 1 -0.000002515 -0.000002664 0.000037119 10 1 -0.000001787 0.000005861 0.000063810 11 8 0.000108123 -0.000233648 -0.000555030 12 16 -0.000775009 -0.000004685 0.000201618 13 8 0.000271295 0.000435132 0.000868375 14 6 -0.000061719 -0.000076161 -0.000275891 15 1 -0.000004943 -0.000007150 -0.000024085 16 1 -0.000016128 -0.000003456 -0.000031317 17 6 0.000002680 -0.000210266 -0.000432884 18 1 0.000014316 -0.000053564 -0.000058021 19 1 0.000009923 0.000014289 -0.000066464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868375 RMS 0.000223024 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023435166 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.56829 # 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 2.966049 -1.074123 -0.206997 2 6 0 1.688042 -1.559018 0.079198 3 6 0 0.633342 -0.663270 0.311349 4 6 0 0.873358 0.725085 0.256869 5 6 0 2.155915 1.202410 -0.034550 6 6 0 3.201158 0.303988 -0.264637 7 1 0 3.782569 -1.772277 -0.387619 8 1 0 1.512250 -2.632054 0.123467 9 1 0 2.340166 2.274824 -0.087690 10 1 0 4.198200 0.676969 -0.492446 11 8 0 -1.338364 1.299274 -0.449833 12 16 0 -1.956944 -0.270982 -0.466654 13 8 0 -3.203318 -0.321997 0.295260 14 6 0 -0.289045 1.656618 0.456537 15 1 0 -0.068422 2.705374 0.172201 16 1 0 -0.672855 1.637604 1.494372 17 6 0 -0.736789 -1.144821 0.604579 18 1 0 -0.997532 -0.986476 1.671997 19 1 0 -0.859639 -2.231457 0.446796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396544 0.000000 3 C 2.424666 1.403086 0.000000 4 C 2.798513 2.431543 1.410001 0.000000 5 C 2.422532 2.803094 2.432825 1.399184 0.000000 6 C 1.399211 2.424570 2.803752 2.422384 1.397367 7 H 1.089380 2.156489 3.411171 3.887890 3.408728 8 H 2.156359 1.088240 2.164230 3.419994 3.891322 9 H 3.409020 3.892489 3.421239 2.161467 1.089424 10 H 2.160093 3.409884 3.892369 3.408572 2.157936 11 O 4.921377 4.196289 2.884198 2.391827 3.520203 12 S 4.994829 3.904217 2.732902 3.086461 4.390126 13 O 6.235306 5.049980 3.851842 4.209173 5.581574 14 C 4.300334 3.793623 2.500752 1.502932 2.534818 15 H 4.861728 4.612901 3.443776 2.194462 2.692456 16 H 4.846622 4.218406 2.898226 2.180569 3.244832 17 C 3.791393 2.515430 1.481598 2.491992 3.779645 18 H 4.387286 3.174448 2.148389 2.903835 4.200923 19 H 4.050032 2.660447 2.169458 3.432272 4.595292 6 7 8 9 10 6 C 0.000000 7 H 2.159639 0.000000 8 H 3.409307 2.480882 0.000000 9 H 2.157965 4.306915 4.980711 0.000000 10 H 1.088625 2.486472 4.306194 2.483800 0.000000 11 O 4.651038 5.971788 4.889786 3.822883 5.571591 12 S 5.193978 5.933140 4.237713 5.008981 6.227766 13 O 6.459307 7.167444 5.253804 6.133542 7.510052 14 C 3.811984 5.389617 4.663508 2.755198 4.689952 15 H 4.080151 5.932359 5.566779 2.460530 4.770770 16 H 4.458769 5.917769 4.988391 3.462263 5.347658 17 C 4.285091 4.669342 2.738888 4.651974 5.373685 18 H 4.800505 5.263922 3.377111 4.987264 5.869198 19 H 4.839906 4.738902 2.427113 5.552567 5.909556 11 12 13 14 15 11 O 0.000000 12 S 1.687787 0.000000 13 O 2.581033 1.461699 0.000000 14 C 1.431877 2.711053 3.526175 0.000000 15 H 1.994191 3.582365 4.359781 1.108787 0.000000 16 H 2.082619 3.022781 3.417770 1.106694 1.803776 17 C 2.728970 1.843885 2.618489 2.840854 3.931624 18 H 3.137352 2.450761 2.683735 2.994202 4.091746 19 H 3.674123 2.425269 3.026852 3.929733 5.007367 16 17 18 19 16 H 0.000000 17 C 2.921936 0.000000 18 H 2.650049 1.110154 0.000000 19 H 4.012722 1.104883 1.752173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865329 0.6968708 0.5727788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707490782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 0.000111 -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) = -0.782250416862E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113927 0.000076575 0.000161229 2 6 0.000112628 0.000022895 -0.000178082 3 6 0.000013396 -0.000045893 -0.000261407 4 6 0.000007387 -0.000037506 -0.000090271 5 6 0.000018576 0.000012218 0.000248303 6 6 0.000110654 0.000079652 0.000383926 7 1 0.000011114 0.000010710 0.000021631 8 1 0.000013693 0.000007081 -0.000029767 9 1 -0.000003193 -0.000003182 0.000034810 10 1 -0.000003579 0.000004673 0.000059532 11 8 0.000094721 -0.000220488 -0.000512513 12 16 -0.000714987 -0.000004804 0.000202663 13 8 0.000280426 0.000408737 0.000794969 14 6 -0.000058317 -0.000069887 -0.000260142 15 1 -0.000004638 -0.000006776 -0.000023192 16 1 -0.000014833 -0.000002604 -0.000029639 17 6 -0.000000099 -0.000197356 -0.000402953 18 1 0.000013843 -0.000050461 -0.000057154 19 1 0.000009278 0.000016417 -0.000061942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794969 RMS 0.000207076 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025534542 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.83757 # 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 2.969985 -1.071970 -0.202380 2 6 0 1.690609 -1.558721 0.074115 3 6 0 0.633603 -0.664770 0.303600 4 6 0 0.872812 0.723828 0.254349 5 6 0 2.156913 1.203138 -0.027342 6 6 0 3.204497 0.306533 -0.253337 7 1 0 3.788126 -1.768881 -0.380400 8 1 0 1.515492 -2.632066 0.113440 9 1 0 2.340494 2.275889 -0.075826 10 1 0 4.202784 0.681097 -0.472898 11 8 0 -1.336109 1.294787 -0.461227 12 16 0 -1.963802 -0.271032 -0.465361 13 8 0 -3.199726 -0.313075 0.314392 14 6 0 -0.290829 1.654800 0.448922 15 1 0 -0.069898 2.703280 0.163885 16 1 0 -0.678422 1.636992 1.485352 17 6 0 -0.736102 -1.150473 0.592434 18 1 0 -0.994822 -1.003073 1.662129 19 1 0 -0.856849 -2.235874 0.424301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396488 0.000000 3 C 2.424975 1.403236 0.000000 4 C 2.798504 2.431318 1.409912 0.000000 5 C 2.422362 2.802784 2.432915 1.399287 0.000000 6 C 1.399236 2.424511 2.804123 2.422527 1.397286 7 H 1.089372 2.156462 3.411441 3.887874 3.408578 8 H 2.156198 1.088247 2.164288 3.419783 3.891019 9 H 3.408875 3.892180 3.421245 2.161480 1.089425 10 H 2.160142 3.409843 3.892731 3.408728 2.157923 11 O 4.920466 4.194058 2.881769 2.391103 3.521059 12 S 5.005289 3.912020 2.737307 3.090972 4.398333 13 O 6.237652 5.052202 3.849444 4.202897 5.577568 14 C 4.300276 3.793849 2.501219 1.502873 2.534219 15 H 4.860817 4.612168 3.443573 2.194336 2.691780 16 H 4.847452 4.220957 2.901044 2.180726 3.242776 17 C 3.791170 2.514805 1.481696 2.493173 3.780627 18 H 4.381876 3.168923 2.147515 2.907248 4.201799 19 H 4.048711 2.659081 2.168960 3.432266 4.594948 6 7 8 9 10 6 C 0.000000 7 H 2.159655 0.000000 8 H 3.409197 2.480691 0.000000 9 H 2.157864 4.306805 4.980409 0.000000 10 H 1.088614 2.486542 4.306086 2.483778 0.000000 11 O 4.651556 5.970794 4.886926 3.824722 5.572798 12 S 5.204792 5.944363 4.244406 5.016524 6.239663 13 O 6.459126 7.171623 5.258458 6.127727 7.510350 14 C 3.811601 5.389549 4.663964 2.754083 4.689393 15 H 4.079232 5.931342 5.566140 2.459697 4.769751 16 H 4.457603 5.918704 4.992020 3.458225 5.345526 17 C 4.285617 4.668776 2.737559 4.653167 5.374213 18 H 4.797745 5.256898 3.369530 4.989631 5.865993 19 H 4.839169 4.737237 2.425202 5.552399 5.908771 11 12 13 14 15 11 O 0.000000 12 S 1.686952 0.000000 13 O 2.580673 1.461947 0.000000 14 C 1.431988 2.709905 3.514586 0.000000 15 H 1.994469 3.581809 4.349353 1.108768 0.000000 16 H 2.082984 3.016296 3.395715 1.106676 1.803759 17 C 2.729378 1.843799 2.616866 2.844014 3.934322 18 H 3.147265 2.449698 2.674714 3.005289 4.103324 19 H 3.671433 2.424345 3.032872 3.931708 5.008228 16 17 18 19 16 H 0.000000 17 C 2.927557 0.000000 18 H 2.664827 1.110365 0.000000 19 H 4.019547 1.104964 1.752442 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3912893 0.6959698 0.5721328 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652403376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 0.000111 -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) = -0.783294030935E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099878 0.000070590 0.000149250 2 6 0.000104427 0.000022465 -0.000164213 3 6 0.000011116 -0.000041940 -0.000240819 4 6 0.000006319 -0.000034327 -0.000084470 5 6 0.000011170 0.000009073 0.000230250 6 6 0.000096384 0.000071497 0.000355509 7 1 0.000009584 0.000009893 0.000019966 8 1 0.000012973 0.000007209 -0.000027497 9 1 -0.000003787 -0.000003647 0.000032295 10 1 -0.000005266 0.000003519 0.000055252 11 8 0.000080830 -0.000205837 -0.000468934 12 16 -0.000657214 -0.000003731 0.000202709 13 8 0.000286262 0.000380254 0.000722267 14 6 -0.000054286 -0.000063683 -0.000243826 15 1 -0.000004284 -0.000006399 -0.000022191 16 1 -0.000013432 -0.000001825 -0.000027813 17 6 -0.000002736 -0.000184440 -0.000373777 18 1 0.000013418 -0.000047376 -0.000056509 19 1 0.000008644 0.000018706 -0.000057450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722267 RMS 0.000191241 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028033805 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 12.10686 # 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 2.973813 -1.069834 -0.197738 2 6 0 1.693137 -1.558416 0.069056 3 6 0 0.633830 -0.666267 0.295849 4 6 0 0.872186 0.722563 0.251789 5 6 0 2.157775 1.203827 -0.020124 6 6 0 3.207677 0.309033 -0.242002 7 1 0 3.793559 -1.765506 -0.373159 8 1 0 1.518734 -2.632053 0.103444 9 1 0 2.340655 2.276901 -0.063946 10 1 0 4.207147 0.685160 -0.453297 11 8 0 -1.333998 1.290287 -0.472517 12 16 0 -1.970558 -0.271070 -0.463992 13 8 0 -3.195723 -0.304092 0.333439 14 6 0 -0.292633 1.653032 0.441197 15 1 0 -0.071364 2.701182 0.155280 16 1 0 -0.683907 1.636612 1.476252 17 6 0 -0.735433 -1.156170 0.580185 18 1 0 -0.992108 -1.019938 1.652069 19 1 0 -0.854065 -2.240196 0.401483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396432 0.000000 3 C 2.425286 1.403387 0.000000 4 C 2.798499 2.431093 1.409824 0.000000 5 C 2.422189 2.802468 2.433002 1.399390 0.000000 6 C 1.399260 2.424449 2.804493 2.422675 1.397204 7 H 1.089365 2.156435 3.411713 3.887861 3.408425 8 H 2.156037 1.088254 2.164345 3.419573 3.890709 9 H 3.408728 3.891866 3.421248 2.161494 1.089428 10 H 2.160192 3.409800 3.893093 3.408887 2.157911 11 O 4.919646 4.191892 2.879382 2.390435 3.522019 12 S 5.015549 3.919702 2.741602 3.095294 4.406300 13 O 6.239526 5.054125 3.846825 4.196257 5.573040 14 C 4.300222 3.794097 2.501721 1.502815 2.533595 15 H 4.859865 4.611407 3.443367 2.194205 2.691078 16 H 4.848300 4.223594 2.903969 2.180877 3.240617 17 C 3.790927 2.514162 1.481801 2.494378 3.781615 18 H 4.376392 3.163294 2.146647 2.910788 4.202752 19 H 4.047402 2.657738 2.168466 3.432243 4.594587 6 7 8 9 10 6 C 0.000000 7 H 2.159670 0.000000 8 H 3.409084 2.480500 0.000000 9 H 2.157761 4.306692 4.980101 0.000000 10 H 1.088604 2.486613 4.305976 2.483753 0.000000 11 O 4.652183 5.969890 4.884114 3.826671 5.574122 12 S 5.215354 5.955387 4.251046 5.023818 6.251283 13 O 6.458373 7.175310 5.262927 6.121349 7.509997 14 C 3.811202 5.389485 4.664449 2.752923 4.688808 15 H 4.078274 5.930277 5.565474 2.458843 4.768686 16 H 4.456376 5.919665 4.995772 3.454005 5.343298 17 C 4.286132 4.668182 2.736199 4.654374 5.374726 18 H 4.794983 5.249765 3.361768 4.992110 5.862779 19 H 4.838429 4.735590 2.423336 5.552209 5.907980 11 12 13 14 15 11 O 0.000000 12 S 1.686155 0.000000 13 O 2.580239 1.462196 0.000000 14 C 1.432096 2.708684 3.502838 0.000000 15 H 1.994743 3.581162 4.338783 1.108751 0.000000 16 H 2.083329 3.009862 3.373659 1.106663 1.803742 17 C 2.729764 1.843703 2.615329 2.847280 3.937093 18 H 3.157198 2.448650 2.665922 3.016661 4.115202 19 H 3.668586 2.423440 3.039159 3.933702 5.009038 16 17 18 19 16 H 0.000000 17 C 2.933466 0.000000 18 H 2.680142 1.110575 0.000000 19 H 4.026627 1.105043 1.752727 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3957612 0.6951233 0.5715356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614835665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 0.000112 -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) = -0.784254323158E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-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 0.000086745 0.000064392 0.000138310 2 6 0.000096781 0.000021962 -0.000149825 3 6 0.000009120 -0.000038161 -0.000220735 4 6 0.000005783 -0.000031199 -0.000079298 5 6 0.000004615 0.000005916 0.000211252 6 6 0.000083162 0.000063592 0.000327057 7 1 0.000008112 0.000009081 0.000018499 8 1 0.000012278 0.000007276 -0.000025128 9 1 -0.000004290 -0.000004054 0.000029628 10 1 -0.000006840 0.000002405 0.000050979 11 8 0.000066948 -0.000190131 -0.000425047 12 16 -0.000601510 -0.000001844 0.000201847 13 8 0.000288981 0.000350104 0.000650387 14 6 -0.000049764 -0.000057572 -0.000226922 15 1 -0.000003902 -0.000006022 -0.000021075 16 1 -0.000011986 -0.000001126 -0.000025869 17 6 -0.000005290 -0.000171513 -0.000345060 18 1 0.000013029 -0.000044261 -0.000056060 19 1 0.000008029 0.000021154 -0.000052941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650387 RMS 0.000175559 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031036963 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 12.37614 # 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 2.977546 -1.067723 -0.193039 2 6 0 1.695634 -1.558106 0.064042 3 6 0 0.634025 -0.667761 0.288082 4 6 0 0.871483 0.721286 0.249166 5 6 0 2.158503 1.204474 -0.012924 6 6 0 3.210703 0.311485 -0.230634 7 1 0 3.798886 -1.762160 -0.365832 8 1 0 1.521986 -2.632019 0.093519 9 1 0 2.340648 2.277855 -0.052099 10 1 0 4.211298 0.689152 -0.433643 11 8 0 -1.332052 1.285796 -0.483676 12 16 0 -1.977218 -0.271082 -0.462547 13 8 0 -3.191313 -0.295080 0.352402 14 6 0 -0.294447 1.651319 0.433364 15 1 0 -0.072806 2.699085 0.146387 16 1 0 -0.689272 1.636467 1.467086 17 6 0 -0.734782 -1.161915 0.567803 18 1 0 -0.989385 -1.037101 1.641787 19 1 0 -0.851287 -2.244413 0.378287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396375 0.000000 3 C 2.425600 1.403539 0.000000 4 C 2.798500 2.430869 1.409735 0.000000 5 C 2.422014 2.802146 2.433085 1.399494 0.000000 6 C 1.399283 2.424384 2.804863 2.422827 1.397122 7 H 1.089357 2.156409 3.411987 3.887854 3.408271 8 H 2.155874 1.088261 2.164403 3.419362 3.890394 9 H 3.408577 3.891546 3.421248 2.161507 1.089430 10 H 2.160242 3.409754 3.893453 3.409050 2.157899 11 O 4.918959 4.189828 2.877057 2.389832 3.523095 12 S 5.025631 3.927286 2.745796 3.099425 4.414026 13 O 6.240937 5.055753 3.843987 4.189268 5.568003 14 C 4.300176 3.794369 2.502259 1.502759 2.532945 15 H 4.858879 4.610623 3.443158 2.194068 2.690350 16 H 4.849146 4.226300 2.906997 2.181018 3.238344 17 C 3.790663 2.513496 1.481912 2.495609 3.782610 18 H 4.370820 3.157539 2.145784 2.914473 4.203799 19 H 4.046106 2.656421 2.167976 3.432197 4.594203 6 7 8 9 10 6 C 0.000000 7 H 2.159685 0.000000 8 H 3.408967 2.480309 0.000000 9 H 2.157656 4.306577 4.979787 0.000000 10 H 1.088593 2.486686 4.305865 2.483724 0.000000 11 O 4.652949 5.969124 4.881389 3.828729 5.575591 12 S 5.225676 5.966242 4.257659 5.030857 6.262637 13 O 6.457062 7.178514 5.267209 6.114425 7.509009 14 C 3.810790 5.389427 4.664966 2.751717 4.688198 15 H 4.077279 5.929171 5.564785 2.457965 4.767579 16 H 4.455068 5.920626 4.999632 3.449597 5.340952 17 C 4.286637 4.667559 2.734804 4.655595 5.375225 18 H 4.792221 5.242498 3.353786 4.994728 5.859562 19 H 4.837681 4.733961 2.421519 5.551989 5.907182 11 12 13 14 15 11 O 0.000000 12 S 1.685395 0.000000 13 O 2.579737 1.462444 0.000000 14 C 1.432199 2.707398 3.490967 0.000000 15 H 1.995011 3.580431 4.328111 1.108735 0.000000 16 H 2.083652 3.003504 3.351656 1.106656 1.803727 17 C 2.730133 1.843598 2.613875 2.850658 3.939940 18 H 3.167154 2.447616 2.657366 3.028337 4.127399 19 H 3.665581 2.422552 3.045700 3.935712 5.009789 16 17 18 19 16 H 0.000000 17 C 2.939680 0.000000 18 H 2.696025 1.110785 0.000000 19 H 4.033976 1.105121 1.753028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999443 0.6943285 0.5709833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592096839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000127 -0.000158 -0.000260 Rot= 1.000000 -0.000227 0.000112 -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) = -0.785131745336E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-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 0.000074389 0.000058083 0.000128023 2 6 0.000089516 0.000021414 -0.000135134 3 6 0.000007368 -0.000034566 -0.000200986 4 6 0.000005743 -0.000028064 -0.000074422 5 6 -0.000001115 0.000002840 0.000191673 6 6 0.000070920 0.000055947 0.000298601 7 1 0.000006676 0.000008280 0.000017153 8 1 0.000011596 0.000007291 -0.000022708 9 1 -0.000004702 -0.000004400 0.000026884 10 1 -0.000008311 0.000001339 0.000046705 11 8 0.000053515 -0.000173684 -0.000381424 12 16 -0.000547715 0.000000408 0.000200034 13 8 0.000288711 0.000318744 0.000579532 14 6 -0.000044924 -0.000051598 -0.000209508 15 1 -0.000003506 -0.000005652 -0.000019839 16 1 -0.000010524 -0.000000516 -0.000023848 17 6 -0.000007733 -0.000158533 -0.000316577 18 1 0.000012671 -0.000041097 -0.000055793 19 1 0.000007425 0.000023763 -0.000048364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579532 RMS 0.000160076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034686070 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 12.64543 # 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 2.981191 -1.065642 -0.188255 2 6 0 1.698106 -1.557795 0.059093 3 6 0 0.634190 -0.669252 0.280292 4 6 0 0.870706 0.719999 0.246463 5 6 0 2.159099 1.205075 -0.005768 6 6 0 3.213579 0.313883 -0.219234 7 1 0 3.804119 -1.758848 -0.358363 8 1 0 1.525253 -2.631966 0.083705 9 1 0 2.340474 2.278749 -0.040329 10 1 0 4.215239 0.693064 -0.413942 11 8 0 -1.330287 1.281334 -0.494680 12 16 0 -1.983788 -0.271059 -0.461026 13 8 0 -3.186499 -0.286067 0.371277 14 6 0 -0.296261 1.649665 0.425426 15 1 0 -0.074212 2.696991 0.137209 16 1 0 -0.694488 1.636559 1.457865 17 6 0 -0.734146 -1.167706 0.555266 18 1 0 -0.986653 -1.054586 1.631254 19 1 0 -0.848514 -2.248512 0.354667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396318 0.000000 3 C 2.425917 1.403693 0.000000 4 C 2.798507 2.430646 1.409646 0.000000 5 C 2.421836 2.801816 2.433162 1.399599 0.000000 6 C 1.399305 2.424315 2.805232 2.422986 1.397039 7 H 1.089350 2.156382 3.412264 3.887854 3.408116 8 H 2.155710 1.088268 2.164460 3.419150 3.890071 9 H 3.408423 3.891219 3.421243 2.161520 1.089434 10 H 2.160291 3.409705 3.893813 3.409218 2.157886 11 O 4.918438 4.187897 2.874811 2.389301 3.524297 12 S 5.035551 3.934787 2.749894 3.103364 4.421510 13 O 6.241891 5.057085 3.840934 4.181944 5.562471 14 C 4.300138 3.794667 2.502834 1.502704 2.532269 15 H 4.857861 4.609817 3.442949 2.193924 2.689598 16 H 4.849970 4.229062 2.910125 2.181148 3.235948 17 C 3.790379 2.512808 1.482030 2.496866 3.783612 18 H 4.365148 3.151640 2.144928 2.918318 4.204957 19 H 4.044822 2.655132 2.167489 3.432125 4.593791 6 7 8 9 10 6 C 0.000000 7 H 2.159701 0.000000 8 H 3.408848 2.480118 0.000000 9 H 2.157548 4.306459 4.979466 0.000000 10 H 1.088583 2.486762 4.305752 2.483692 0.000000 11 O 4.653875 5.968535 4.878786 3.830895 5.577226 12 S 5.235766 5.976949 4.264268 5.037633 6.273730 13 O 6.455203 7.181239 5.271295 6.106974 7.507396 14 C 3.810365 5.389379 4.665517 2.750463 4.687565 15 H 4.076251 5.928030 5.564075 2.457062 4.766433 16 H 4.453664 5.921565 5.003586 3.444994 5.338470 17 C 4.287131 4.666907 2.733370 4.656831 5.375709 18 H 4.789464 5.235079 3.345551 4.997507 5.856346 19 H 4.836924 4.732354 2.419758 5.551734 5.906372 11 12 13 14 15 11 O 0.000000 12 S 1.684672 0.000000 13 O 2.579176 1.462692 0.000000 14 C 1.432297 2.706053 3.479003 0.000000 15 H 1.995268 3.579621 4.317378 1.108723 0.000000 16 H 2.083952 2.997239 3.329757 1.106655 1.803715 17 C 2.730488 1.843483 2.612503 2.854152 3.942863 18 H 3.177137 2.446595 2.649053 3.040334 4.139933 19 H 3.662418 2.421677 3.052481 3.937737 5.010472 16 17 18 19 16 H 0.000000 17 C 2.946211 0.000000 18 H 2.712505 1.110993 0.000000 19 H 4.041602 1.105197 1.753344 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038330 0.6935830 0.5704727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581937734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 0.000113 -0.000045 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) = -0.785926957611E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-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 0.000062694 0.000051729 0.000118093 2 6 0.000082539 0.000020839 -0.000120398 3 6 0.000005804 -0.000031116 -0.000181480 4 6 0.000006161 -0.000024926 -0.000069623 5 6 -0.000006033 -0.000000086 0.000171873 6 6 0.000059583 0.000048628 0.000270179 7 1 0.000005274 0.000007494 0.000015878 8 1 0.000010913 0.000007253 -0.000020276 9 1 -0.000005021 -0.000004687 0.000024108 10 1 -0.000009673 0.000000329 0.000042433 11 8 0.000040879 -0.000156855 -0.000338573 12 16 -0.000495669 0.000002718 0.000197281 13 8 0.000285540 0.000286628 0.000509896 14 6 -0.000039902 -0.000045803 -0.000191637 15 1 -0.000003107 -0.000005292 -0.000018486 16 1 -0.000009083 0.000000007 -0.000021777 17 6 -0.000010075 -0.000145514 -0.000288122 18 1 0.000012338 -0.000037866 -0.000055682 19 1 0.000006838 0.000026519 -0.000043687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509896 RMS 0.000144845 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039161887 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 12.91471 # 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 2.984753 -1.063595 -0.183363 2 6 0 1.700556 -1.557484 0.054229 3 6 0 0.634327 -0.670739 0.272471 4 6 0 0.869856 0.718701 0.243664 5 6 0 2.159566 1.205629 0.001324 6 6 0 3.216310 0.316223 -0.207806 7 1 0 3.809265 -1.755579 -0.350709 8 1 0 1.528541 -2.631896 0.074034 9 1 0 2.340135 2.279579 -0.028672 10 1 0 4.218975 0.696892 -0.394200 11 8 0 -1.328716 1.276919 -0.505512 12 16 0 -1.990270 -0.270993 -0.459427 13 8 0 -3.181285 -0.277084 0.390064 14 6 0 -0.298068 1.648074 0.417386 15 1 0 -0.075572 2.694902 0.127751 16 1 0 -0.699531 1.636891 1.448599 17 6 0 -0.733527 -1.173543 0.542551 18 1 0 -0.983911 -1.072413 1.620441 19 1 0 -0.845746 -2.252480 0.330582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396259 0.000000 3 C 2.426236 1.403848 0.000000 4 C 2.798521 2.430424 1.409555 0.000000 5 C 2.421656 2.801478 2.433234 1.399707 0.000000 6 C 1.399326 2.424242 2.805600 2.423150 1.396956 7 H 1.089342 2.156356 3.412545 3.887861 3.407959 8 H 2.155546 1.088276 2.164517 3.418938 3.889740 9 H 3.408265 3.890885 3.421234 2.161533 1.089438 10 H 2.160340 3.409653 3.894170 3.409390 2.157873 11 O 4.918110 4.186124 2.872659 2.388848 3.525632 12 S 5.045323 3.942220 2.753904 3.107114 4.428752 13 O 6.242391 5.058120 3.837667 4.174298 5.556460 14 C 4.300112 3.794994 2.503448 1.502651 2.531567 15 H 4.856818 4.608994 3.442737 2.193774 2.688822 16 H 4.850760 4.231868 2.913349 2.181265 3.233423 17 C 3.790072 2.512096 1.482154 2.498151 3.784623 18 H 4.359368 3.145581 2.144076 2.922338 4.206241 19 H 4.043551 2.653873 2.167002 3.432019 4.593345 6 7 8 9 10 6 C 0.000000 7 H 2.159718 0.000000 8 H 3.408725 2.479927 0.000000 9 H 2.157438 4.306339 4.979139 0.000000 10 H 1.088572 2.486840 4.305637 2.483656 0.000000 11 O 4.654979 5.968154 4.876334 3.833167 5.579041 12 S 5.245628 5.987522 4.270887 5.044143 6.284567 13 O 6.452804 7.183487 5.275176 6.099011 7.505168 14 C 3.809927 5.389342 4.666105 2.749160 4.686907 15 H 4.075193 5.926860 5.563349 2.456135 4.765250 16 H 4.452151 5.922465 5.007621 3.440196 5.335841 17 C 4.287616 4.666223 2.731895 4.658084 5.376179 18 H 4.786717 5.227493 3.337031 5.000471 5.853140 19 H 4.836154 4.730770 2.418059 5.551437 5.905548 11 12 13 14 15 11 O 0.000000 12 S 1.683986 0.000000 13 O 2.578564 1.462939 0.000000 14 C 1.432387 2.704656 3.466975 0.000000 15 H 1.995512 3.578740 4.306618 1.108713 0.000000 16 H 2.084227 2.991085 3.308005 1.106661 1.803705 17 C 2.730834 1.843356 2.611209 2.857764 3.945863 18 H 3.187151 2.445585 2.640990 3.052666 4.152815 19 H 3.659094 2.420814 3.059489 3.939772 5.011077 16 17 18 19 16 H 0.000000 17 C 2.953069 0.000000 18 H 2.729602 1.111201 0.000000 19 H 4.049511 1.105272 1.753677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074210 0.6928852 0.5700015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582503729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 0.000114 -0.000045 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) = -0.786640849505E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-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 0.000051589 0.000045411 0.000108250 2 6 0.000075766 0.000020255 -0.000105816 3 6 0.000004408 -0.000027819 -0.000162161 4 6 0.000006988 -0.000021765 -0.000064712 5 6 -0.000010169 -0.000002815 0.000152154 6 6 0.000049110 0.000041676 0.000241875 7 1 0.000003901 0.000006726 0.000014629 8 1 0.000010224 0.000007172 -0.000017862 9 1 -0.000005251 -0.000004915 0.000021341 10 1 -0.000010920 -0.000000621 0.000038176 11 8 0.000029299 -0.000139956 -0.000296895 12 16 -0.000445322 0.000004810 0.000193637 13 8 0.000279632 0.000254196 0.000441647 14 6 -0.000034813 -0.000040229 -0.000173392 15 1 -0.000002718 -0.000004946 -0.000017024 16 1 -0.000007688 0.000000437 -0.000019688 17 6 -0.000012329 -0.000132481 -0.000259572 18 1 0.000012026 -0.000034548 -0.000055707 19 1 0.000006267 0.000029411 -0.000038881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445322 RMS 0.000129927 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 = 0.000000022 at pt 26 Maximum DWI gradient std dev = 0.044733713 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 13.18399 # 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 2.988235 -1.061587 -0.178346 2 6 0 1.702986 -1.557174 0.049464 3 6 0 0.634437 -0.672220 0.264618 4 6 0 0.868938 0.717393 0.240761 5 6 0 2.159905 1.206133 0.008334 6 6 0 3.218897 0.318501 -0.196354 7 1 0 3.814327 -1.752360 -0.342832 8 1 0 1.531849 -2.631813 0.064538 9 1 0 2.339633 2.280345 -0.017161 10 1 0 4.222506 0.700631 -0.374427 11 8 0 -1.327348 1.272568 -0.516159 12 16 0 -1.996668 -0.270876 -0.457752 13 8 0 -3.175674 -0.268155 0.408761 14 6 0 -0.299861 1.646549 0.409247 15 1 0 -0.076877 2.692824 0.118016 16 1 0 -0.704382 1.637464 1.439298 17 6 0 -0.732923 -1.179422 0.529642 18 1 0 -0.981161 -1.090601 1.609324 19 1 0 -0.842982 -2.256299 0.305999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396199 0.000000 3 C 2.426560 1.404006 0.000000 4 C 2.798543 2.430203 1.409463 0.000000 5 C 2.421474 2.801131 2.433299 1.399816 0.000000 6 C 1.399347 2.424164 2.805968 2.423322 1.396871 7 H 1.089335 2.156329 3.412829 3.887876 3.407801 8 H 2.155380 1.088284 2.164575 3.418726 3.889401 9 H 3.408105 3.890542 3.421218 2.161547 1.089442 10 H 2.160390 3.409597 3.894527 3.409568 2.157860 11 O 4.917993 4.184530 2.870612 2.388477 3.527101 12 S 5.054954 3.949591 2.757827 3.110675 4.435752 13 O 6.242436 5.058852 3.834188 4.166344 5.549980 14 C 4.300098 3.795350 2.504101 1.502601 2.530839 15 H 4.855754 4.608155 3.442525 2.193618 2.688025 16 H 4.851502 4.234710 2.916667 2.181366 3.230766 17 C 3.789743 2.511358 1.482284 2.499464 3.785643 18 H 4.353471 3.139346 2.143230 2.926546 4.207666 19 H 4.042295 2.652647 2.166515 3.431876 4.592861 6 7 8 9 10 6 C 0.000000 7 H 2.159736 0.000000 8 H 3.408598 2.479736 0.000000 9 H 2.157324 4.306216 4.978803 0.000000 10 H 1.088561 2.486921 4.305520 2.483615 0.000000 11 O 4.656271 5.968002 4.874054 3.835540 5.581046 12 S 5.255265 5.997972 4.277528 5.050382 6.295149 13 O 6.449873 7.185254 5.278839 6.090557 7.502333 14 C 3.809477 5.389318 4.666729 2.747808 4.686225 15 H 4.074109 5.925665 5.562609 2.455185 4.764035 16 H 4.450521 5.923312 5.011728 3.435200 5.333055 17 C 4.288091 4.665507 2.730376 4.659355 5.376636 18 H 4.783986 5.219727 3.328200 5.003639 5.849951 19 H 4.835371 4.729214 2.416430 5.551091 5.904709 11 12 13 14 15 11 O 0.000000 12 S 1.683336 0.000000 13 O 2.577910 1.463184 0.000000 14 C 1.432469 2.703213 3.454909 0.000000 15 H 1.995741 3.577796 4.295867 1.108705 0.000000 16 H 2.084478 2.985056 3.286438 1.106673 1.803699 17 C 2.731171 1.843219 2.609991 2.861495 3.948940 18 H 3.197201 2.444587 2.633184 3.065346 4.166057 19 H 3.655607 2.419962 3.066714 3.941810 5.011594 16 17 18 19 16 H 0.000000 17 C 2.960260 0.000000 18 H 2.747336 1.111407 0.000000 19 H 4.057705 1.105348 1.754025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107018 0.6922338 0.5695678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592314709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 0.000114 -0.000045 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) = -0.787274549309E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041015 0.000039186 0.000098307 2 6 0.000069172 0.000019671 -0.000091583 3 6 0.000003143 -0.000024656 -0.000143005 4 6 0.000008161 -0.000018606 -0.000059544 5 6 -0.000013534 -0.000005311 0.000132757 6 6 0.000039464 0.000035145 0.000213794 7 1 0.000002555 0.000005985 0.000013371 8 1 0.000009525 0.000007051 -0.000015504 9 1 -0.000005393 -0.000005087 0.000018617 10 1 -0.000012049 -0.000001505 0.000033948 11 8 0.000018961 -0.000123258 -0.000256716 12 16 -0.000396648 0.000006468 0.000189133 13 8 0.000271130 0.000221869 0.000374973 14 6 -0.000029749 -0.000034921 -0.000154866 15 1 -0.000002350 -0.000004620 -0.000015464 16 1 -0.000006362 0.000000775 -0.000017606 17 6 -0.000014488 -0.000119476 -0.000230838 18 1 0.000011734 -0.000031131 -0.000055851 19 1 0.000005714 0.000032422 -0.000033925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396648 RMS 0.000115393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051785985 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 13.45328 # 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 2.991638 -1.059624 -0.173188 2 6 0 1.705395 -1.556869 0.044816 3 6 0 0.634520 -0.673694 0.256732 4 6 0 0.867954 0.716078 0.237747 5 6 0 2.160121 1.206587 0.015247 6 6 0 3.221340 0.320713 -0.184885 7 1 0 3.819305 -1.749198 -0.334707 8 1 0 1.535176 -2.631717 0.055244 9 1 0 2.338973 2.281046 -0.005821 10 1 0 4.225833 0.704275 -0.354637 11 8 0 -1.326187 1.268294 -0.526612 12 16 0 -2.002983 -0.270704 -0.455998 13 8 0 -3.169670 -0.259306 0.427365 14 6 0 -0.301633 1.645095 0.401013 15 1 0 -0.078119 2.690758 0.108013 16 1 0 -0.709028 1.638282 1.429969 17 6 0 -0.732335 -1.185340 0.516524 18 1 0 -0.978405 -1.109161 1.597878 19 1 0 -0.840223 -2.259954 0.280888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396137 0.000000 3 C 2.426886 1.404165 0.000000 4 C 2.798574 2.429984 1.409368 0.000000 5 C 2.421289 2.800775 2.433357 1.399928 0.000000 6 C 1.399367 2.424080 2.806333 2.423501 1.396786 7 H 1.089327 2.156303 3.413116 3.887900 3.407642 8 H 2.155212 1.088293 2.164633 3.418513 3.889053 9 H 3.407941 3.890191 3.421196 2.161561 1.089447 10 H 2.160440 3.409537 3.894881 3.409752 2.157846 11 O 4.918102 4.183129 2.868679 2.388188 3.528705 12 S 5.064446 3.956907 2.761668 3.114049 4.442510 13 O 6.242026 5.059277 3.830496 4.158094 5.543046 14 C 4.300099 3.795737 2.504792 1.502552 2.530086 15 H 4.854673 4.607305 3.442312 2.193455 2.687208 16 H 4.852188 4.237579 2.920075 2.181450 3.227973 17 C 3.789391 2.510592 1.482419 2.500806 3.786673 18 H 4.347455 3.132926 2.142390 2.930955 4.209246 19 H 4.041056 2.651458 2.166027 3.431690 4.592334 6 7 8 9 10 6 C 0.000000 7 H 2.159754 0.000000 8 H 3.408468 2.479546 0.000000 9 H 2.157207 4.306091 4.978460 0.000000 10 H 1.088550 2.487004 4.305401 2.483570 0.000000 11 O 4.657756 5.968097 4.871965 3.838006 5.583245 12 S 5.264678 6.008303 4.284195 5.056350 6.305475 13 O 6.446416 7.186537 5.282271 6.081628 7.498899 14 C 3.809016 5.389308 4.667393 2.746407 4.685520 15 H 4.073000 5.924451 5.561857 2.454212 4.762789 16 H 4.448767 5.924095 5.015896 3.430007 5.330107 17 C 4.288556 4.664757 2.728808 4.660645 5.377081 18 H 4.781280 5.211771 3.319034 5.007031 5.846790 19 H 4.834571 4.727688 2.414880 5.550691 5.903852 11 12 13 14 15 11 O 0.000000 12 S 1.682722 0.000000 13 O 2.577220 1.463427 0.000000 14 C 1.432543 2.701730 3.442830 0.000000 15 H 1.995953 3.576796 4.285156 1.108701 0.000000 16 H 2.084703 2.979164 3.265091 1.106692 1.803696 17 C 2.731504 1.843070 2.608849 2.865346 3.952090 18 H 3.207289 2.443599 2.625642 3.078382 4.179665 19 H 3.651951 2.419117 3.074146 3.943845 5.012009 16 17 18 19 16 H 0.000000 17 C 2.967788 0.000000 18 H 2.765719 1.111611 0.000000 19 H 4.066182 1.105423 1.754388 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136690 0.6916281 0.5691700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610230785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 0.000115 -0.000044 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) = -0.787829427728E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030966 0.000033128 0.000088123 2 6 0.000062716 0.000019100 -0.000077859 3 6 0.000001993 -0.000021646 -0.000124027 4 6 0.000009634 -0.000015448 -0.000054048 5 6 -0.000016174 -0.000007549 0.000113902 6 6 0.000030630 0.000029048 0.000186046 7 1 0.000001241 0.000005276 0.000012080 8 1 0.000008815 0.000006899 -0.000013228 9 1 -0.000005451 -0.000005205 0.000015971 10 1 -0.000013059 -0.000002320 0.000029766 11 8 0.000009985 -0.000106994 -0.000218275 12 16 -0.000349673 0.000007531 0.000183810 13 8 0.000260206 0.000190027 0.000310057 14 6 -0.000024793 -0.000029915 -0.000136167 15 1 -0.000002008 -0.000004317 -0.000013816 16 1 -0.000005117 0.000001019 -0.000015555 17 6 -0.000016549 -0.000106558 -0.000201880 18 1 0.000011459 -0.000027608 -0.000056097 19 1 0.000005180 0.000035533 -0.000028804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349673 RMS 0.000101321 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060893416 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 13.72256 # 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 2.994959 -1.057708 -0.167880 2 6 0 1.707784 -1.556570 0.040296 3 6 0 0.634578 -0.675158 0.248812 4 6 0 0.866907 0.714758 0.234617 5 6 0 2.160214 1.206991 0.022052 6 6 0 3.223640 0.322857 -0.173404 7 1 0 3.824197 -1.746098 -0.326314 8 1 0 1.538519 -2.631612 0.046175 9 1 0 2.338158 2.281684 0.005325 10 1 0 4.228956 0.707820 -0.334843 11 8 0 -1.325238 1.264108 -0.536863 12 16 0 -2.009215 -0.270473 -0.454166 13 8 0 -3.163276 -0.250559 0.445873 14 6 0 -0.303381 1.643716 0.392690 15 1 0 -0.079292 2.688709 0.097748 16 1 0 -0.713458 1.639345 1.420621 17 6 0 -0.731763 -1.191290 0.503187 18 1 0 -0.975646 -1.128103 1.586080 19 1 0 -0.837469 -2.263423 0.255229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396074 0.000000 3 C 2.427216 1.404328 0.000000 4 C 2.798615 2.429766 1.409271 0.000000 5 C 2.421102 2.800410 2.433408 1.400043 0.000000 6 C 1.399387 2.423992 2.806697 2.423687 1.396700 7 H 1.089320 2.156277 3.413408 3.887932 3.407482 8 H 2.155043 1.088302 2.164691 3.418299 3.888697 9 H 3.407774 3.889831 3.421167 2.161576 1.089453 10 H 2.160489 3.409472 3.895232 3.409942 2.157832 11 O 4.918443 4.181933 2.866866 2.387984 3.530442 12 S 5.073801 3.964167 2.765428 3.117239 4.449025 13 O 6.241157 5.059386 3.826593 4.149560 5.535669 14 C 4.300114 3.796156 2.505523 1.502506 2.529309 15 H 4.853577 4.606445 3.442097 2.193287 2.686373 16 H 4.852813 4.240469 2.923570 2.181518 3.225045 17 C 3.789015 2.509798 1.482561 2.502178 3.787714 18 H 4.341318 3.126312 2.141557 2.935573 4.210994 19 H 4.039836 2.650311 2.165536 3.431455 4.591759 6 7 8 9 10 6 C 0.000000 7 H 2.159774 0.000000 8 H 3.408334 2.479356 0.000000 9 H 2.157087 4.305963 4.978109 0.000000 10 H 1.088539 2.487090 4.305280 2.483521 0.000000 11 O 4.659437 5.968447 4.870080 3.840560 5.585636 12 S 5.273864 6.018514 4.290891 5.062044 6.315542 13 O 6.442439 7.187329 5.285457 6.072242 7.494872 14 C 3.808545 5.389314 4.668094 2.744956 4.684793 15 H 4.071872 5.923222 5.561096 2.453218 4.761518 16 H 4.446887 5.924806 5.020118 3.424621 5.326992 17 C 4.289013 4.663974 2.727191 4.661956 5.377513 18 H 4.778606 5.203620 3.309513 5.010662 5.843667 19 H 4.833754 4.726198 2.413418 5.550230 5.902976 11 12 13 14 15 11 O 0.000000 12 S 1.682143 0.000000 13 O 2.576504 1.463668 0.000000 14 C 1.432607 2.700214 3.430759 0.000000 15 H 1.996146 3.575747 4.274511 1.108700 0.000000 16 H 2.084903 2.973418 3.243991 1.106718 1.803697 17 C 2.731831 1.842909 2.607780 2.869317 3.955312 18 H 3.217418 2.442621 2.618374 3.091780 4.193642 19 H 3.648124 2.418281 3.081777 3.945869 5.012309 16 17 18 19 16 H 0.000000 17 C 2.975654 0.000000 18 H 2.784760 1.111813 0.000000 19 H 4.074937 1.105498 1.754767 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163163 0.6910678 0.5688075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635418265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 0.000116 -0.000044 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) = -0.788307093991E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.83D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021451 0.000027302 0.000077621 2 6 0.000056388 0.000018551 -0.000064789 3 6 0.000000944 -0.000018807 -0.000105263 4 6 0.000011360 -0.000012304 -0.000048190 5 6 -0.000018136 -0.000009515 0.000095764 6 6 0.000022596 0.000023404 0.000158748 7 1 -0.000000037 0.000004604 0.000010738 8 1 0.000008097 0.000006721 -0.000011055 9 1 -0.000005431 -0.000005276 0.000013428 10 1 -0.000013946 -0.000003063 0.000025650 11 8 0.000002443 -0.000091354 -0.000181753 12 16 -0.000304445 0.000007894 0.000177715 13 8 0.000247031 0.000159012 0.000247080 14 6 -0.000020011 -0.000025251 -0.000117404 15 1 -0.000001701 -0.000004042 -0.000012095 16 1 -0.000003964 0.000001170 -0.000013554 17 6 -0.000018508 -0.000093792 -0.000172701 18 1 0.000011204 -0.000023976 -0.000056428 19 1 0.000004665 0.000038723 -0.000023512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304445 RMS 0.000087809 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 = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.072945240 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 13.99185 # 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 2.998196 -1.055843 -0.162416 2 6 0 1.710148 -1.556277 0.035917 3 6 0 0.634609 -0.676610 0.240864 4 6 0 0.865800 0.713434 0.231372 5 6 0 2.160188 1.207346 0.028741 6 6 0 3.225797 0.324931 -0.161919 7 1 0 3.828997 -1.743067 -0.317639 8 1 0 1.541873 -2.631500 0.037353 9 1 0 2.337194 2.282258 0.016264 10 1 0 4.231873 0.711264 -0.315060 11 8 0 -1.324500 1.260021 -0.546910 12 16 0 -2.015363 -0.270182 -0.452255 13 8 0 -3.156496 -0.241932 0.464280 14 6 0 -0.305101 1.642415 0.384282 15 1 0 -0.080391 2.686678 0.087228 16 1 0 -0.717668 1.640655 1.411259 17 6 0 -0.731208 -1.197268 0.489623 18 1 0 -0.972888 -1.147433 1.573910 19 1 0 -0.834719 -2.266687 0.229006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.427549 1.404493 0.000000 4 C 2.798665 2.429551 1.409171 0.000000 5 C 2.420914 2.800036 2.433450 1.400161 0.000000 6 C 1.399407 2.423897 2.807058 2.423881 1.396613 7 H 1.089312 2.156250 3.413703 3.887975 3.407322 8 H 2.154873 1.088312 2.164749 3.418085 3.888332 9 H 3.407604 3.889463 3.421131 2.161592 1.089459 10 H 2.160539 3.409403 3.895582 3.410138 2.157817 11 O 4.919021 4.180946 2.865177 2.387864 3.532308 12 S 5.083016 3.971371 2.769107 3.120248 4.455298 13 O 6.239826 5.059172 3.822478 4.140753 5.527860 14 C 4.300145 3.796606 2.506292 1.502463 2.528507 15 H 4.852472 4.605576 3.441880 2.193113 2.685524 16 H 4.853370 4.243375 2.927148 2.181569 3.221983 17 C 3.788616 2.508975 1.482708 2.503580 3.788767 18 H 4.335058 3.119497 2.140732 2.940410 4.212921 19 H 4.038637 2.649209 2.165042 3.431165 4.591131 6 7 8 9 10 6 C 0.000000 7 H 2.159796 0.000000 8 H 3.408195 2.479167 0.000000 9 H 2.156963 4.305834 4.977750 0.000000 10 H 1.088529 2.487179 4.305156 2.483466 0.000000 11 O 4.661311 5.969057 4.868408 3.843194 5.588217 12 S 5.282823 6.028603 4.297612 5.067466 6.325348 13 O 6.437944 7.187623 5.288381 6.062416 7.490257 14 C 3.808062 5.389337 4.668835 2.743457 4.684042 15 H 4.070725 5.921982 5.560328 2.452205 4.760222 16 H 4.444878 5.925439 5.024386 3.419042 5.323712 17 C 4.289462 4.663158 2.725522 4.663288 5.377935 18 H 4.775973 5.195271 3.299620 5.014547 5.840591 19 H 4.832918 4.724748 2.412055 5.549701 5.902081 11 12 13 14 15 11 O 0.000000 12 S 1.681598 0.000000 13 O 2.575767 1.463905 0.000000 14 C 1.432661 2.698670 3.418716 0.000000 15 H 1.996319 3.574658 4.263959 1.108702 0.000000 16 H 2.085078 2.967826 3.223164 1.106750 1.803703 17 C 2.732154 1.842737 2.606786 2.873406 3.958601 18 H 3.227591 2.441653 2.611389 3.105544 4.207990 19 H 3.644118 2.417451 3.089601 3.947871 5.012478 16 17 18 19 16 H 0.000000 17 C 2.983857 0.000000 18 H 2.804465 1.112013 0.000000 19 H 4.083961 1.105573 1.755160 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186382 0.6905525 0.5684795 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667307898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 0.000117 -0.000044 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) = -0.788709389824E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012477 0.000021754 0.000066772 2 6 0.000050206 0.000018028 -0.000052488 3 6 -0.000000014 -0.000016145 -0.000086767 4 6 0.000013283 -0.000009203 -0.000041958 5 6 -0.000019456 -0.000011204 0.000078469 6 6 0.000015357 0.000018223 0.000132012 7 1 -0.000001273 0.000003974 0.000009332 8 1 0.000007372 0.000006522 -0.000009009 9 1 -0.000005342 -0.000005303 0.000010998 10 1 -0.000014709 -0.000003732 0.000021642 11 8 -0.000003673 -0.000076529 -0.000147269 12 16 -0.000260968 0.000007540 0.000170886 13 8 0.000231769 0.000129112 0.000186250 14 6 -0.000015461 -0.000020963 -0.000098700 15 1 -0.000001430 -0.000003797 -0.000010312 16 1 -0.000002905 0.000001227 -0.000011619 17 6 -0.000020374 -0.000081241 -0.000143363 18 1 0.000010972 -0.000020232 -0.000056830 19 1 0.000004169 0.000041969 -0.000018047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260968 RMS 0.000074977 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089399814 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 14.26113 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001356 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 2.765855 -1.139809 -0.433612 2 6 0 1.614045 -1.555139 0.141726 3 6 0 0.632046 -0.606534 0.667758 4 6 0 0.934279 0.819789 0.535253 5 6 0 2.180816 1.198845 -0.125987 6 6 0 3.058442 0.273103 -0.575848 7 1 0 3.505408 -1.848233 -0.807158 8 1 0 1.384739 -2.614241 0.253064 9 1 0 2.378164 2.266388 -0.231043 10 1 0 3.995301 0.552563 -1.052699 11 8 0 -1.424504 1.184819 -0.548003 12 16 0 -1.942453 -0.165563 -0.591520 13 8 0 -3.208407 -0.653352 -0.150752 14 6 0 0.021155 1.772451 0.884667 15 1 0 0.134915 2.813664 0.607626 16 1 0 -0.820755 1.596132 1.544070 17 6 0 -0.573414 -1.047152 1.138326 18 1 0 -1.201563 -0.464464 1.804036 19 1 0 -0.834472 -2.097432 1.157727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352841 0.000000 3 C 2.459784 1.463175 0.000000 4 C 2.851911 2.501445 1.464001 0.000000 5 C 2.430269 2.824416 2.507611 1.461087 0.000000 6 C 1.449883 2.437963 2.864911 2.458756 1.352627 7 H 1.090109 2.136244 3.460260 3.940953 3.391640 8 H 2.133765 1.089345 2.183896 3.474925 3.913699 9 H 3.434170 3.914960 3.480008 2.182811 1.090703 10 H 2.181497 3.396975 3.951577 3.458737 2.137483 11 O 4.793338 4.149202 2.986037 2.621173 3.629962 12 S 4.810640 3.888091 2.899704 3.242857 4.368029 13 O 6.000704 4.914754 3.926987 4.450010 5.698681 14 C 4.213372 3.763259 2.465727 1.365082 2.452464 15 H 4.861684 4.635874 3.456662 2.149362 2.707682 16 H 4.925482 4.222005 2.780340 2.168078 3.457796 17 C 3.691923 2.456876 1.367009 2.474329 3.772104 18 H 4.604733 3.446809 2.161813 2.796594 4.234628 19 H 4.051142 2.705841 2.147911 3.467871 4.648153 6 7 8 9 10 6 C 0.000000 7 H 2.180218 0.000000 8 H 3.438769 2.491600 0.000000 9 H 2.134210 4.304962 5.004177 0.000000 10 H 1.087745 2.462540 4.306819 2.495486 0.000000 11 O 4.574801 5.794013 4.792328 3.966175 5.479850 12 S 5.020122 5.705880 4.216580 4.971123 5.998776 13 O 6.349206 6.850833 5.010503 6.304055 7.359426 14 C 3.688666 5.302041 4.636955 2.654105 4.586431 15 H 4.049947 5.924113 5.581211 2.456633 4.771985 16 H 4.614393 6.008960 4.925255 3.719322 5.570156 17 C 4.227510 4.589491 2.659665 4.643978 5.313458 18 H 4.935129 5.557762 3.703514 4.941007 6.016866 19 H 4.876422 4.770474 2.451612 5.593983 5.935921 11 12 13 14 15 11 O 0.000000 12 S 1.446961 0.000000 13 O 2.592101 1.426483 0.000000 14 C 2.118440 3.129023 4.169734 0.000000 15 H 2.533851 3.824813 4.875770 1.083428 0.000000 16 H 2.215956 2.987058 3.692354 1.083842 1.809037 17 C 2.923996 2.375675 2.959727 2.892753 3.960968 18 H 2.881306 2.525262 2.807899 2.709994 3.736802 19 H 3.745774 2.831891 3.071327 3.972739 5.035989 16 17 18 19 16 H 0.000000 17 C 2.685657 0.000000 18 H 2.111552 1.085019 0.000000 19 H 3.713740 1.082412 1.794173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9972577 0.6881998 0.5905135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9606419079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= -0.008552 0.007191 0.006247 Rot= 0.999979 0.005719 -0.002460 0.001789 Ang= 0.74 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) = -0.387161748807E-02 A.U. after 19 cycles NFock= 18 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.71D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-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 0.000078512 0.000008329 -0.000124303 2 6 -0.000055408 -0.000053587 -0.000015068 3 6 0.000384117 0.000071777 0.000132530 4 6 0.000487537 -0.000069430 0.000207899 5 6 0.000124805 0.000081370 0.000059085 6 6 0.000090366 -0.000129088 -0.000124837 7 1 -0.000001700 -0.000001153 -0.000015486 8 1 0.000000324 -0.000007540 -0.000016867 9 1 0.000022212 0.000002150 -0.000012746 10 1 -0.000001075 -0.000012127 -0.000024985 11 8 -0.001249464 0.000166006 -0.001507189 12 16 -0.001744284 0.000018021 -0.001567788 13 8 -0.000156580 -0.000420542 -0.000110440 14 6 0.000916460 0.000623871 0.001407746 15 1 0.000206164 0.000050275 0.000267575 16 1 0.000163878 0.000090336 -0.000070192 17 6 0.000568539 -0.000325272 0.001382214 18 1 0.000078949 -0.000061962 -0.000023052 19 1 0.000086649 -0.000031435 0.000155905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001744284 RMS 0.000527774 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 = 0.000003625 at pt 17 Maximum DWI gradient std dev = 0.070950891 at pt 20 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 0.26920 # 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 2.765707 -1.140909 -0.434688 2 6 0 1.614890 -1.555856 0.140659 3 6 0 0.632813 -0.607332 0.670818 4 6 0 0.936526 0.822378 0.538735 5 6 0 2.183877 1.199131 -0.126080 6 6 0 3.059062 0.273162 -0.577080 7 1 0 3.505193 -1.848743 -0.809333 8 1 0 1.384727 -2.614920 0.251255 9 1 0 2.381346 2.266634 -0.231781 10 1 0 3.995428 0.551102 -1.055941 11 8 0 -1.436334 1.183278 -0.560624 12 16 0 -1.949302 -0.163986 -0.598131 13 8 0 -3.209826 -0.657089 -0.151743 14 6 0 0.036378 1.777563 0.899953 15 1 0 0.157409 2.820943 0.635385 16 1 0 -0.819616 1.599184 1.539539 17 6 0 -0.563158 -1.050390 1.153100 18 1 0 -1.201272 -0.462018 1.803445 19 1 0 -0.825322 -2.100174 1.174273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351881 0.000000 3 C 2.460911 1.464664 0.000000 4 C 2.854462 2.504923 1.467569 0.000000 5 C 2.430958 2.825747 2.510808 1.462808 0.000000 6 C 1.451182 2.438459 2.866915 2.460049 1.351580 7 H 1.090058 2.135770 3.461577 3.943378 3.391496 8 H 2.133150 1.089415 2.184449 3.478297 3.915100 9 H 3.435150 3.916323 3.483063 2.183363 1.090747 10 H 2.181988 3.396775 3.953586 3.460269 2.136890 11 O 4.803629 4.159882 3.000684 2.639944 3.646232 12 S 4.817925 3.896996 2.911031 3.254747 4.377680 13 O 6.001761 4.916418 3.930008 4.456212 5.704231 14 C 4.212835 3.765621 2.469000 1.361294 2.449301 15 H 4.862566 4.639544 3.461262 2.147237 2.704935 16 H 4.925467 4.223501 2.780816 2.165426 3.457643 17 C 3.689256 2.454471 1.363541 2.476642 3.773970 18 H 4.605111 3.448494 2.160515 2.796309 4.235766 19 H 4.050238 2.705416 2.146672 3.471214 4.650979 6 7 8 9 10 6 C 0.000000 7 H 2.180700 0.000000 8 H 3.439557 2.491636 0.000000 9 H 2.133650 4.304988 5.005611 0.000000 10 H 1.087815 2.461788 4.306764 2.495506 0.000000 11 O 4.586629 5.802904 4.800400 3.982019 5.490812 12 S 5.027449 5.712664 4.224249 4.979621 6.005060 13 O 6.351790 6.851565 5.010532 6.309974 7.361589 14 C 3.685304 5.301361 4.640340 2.649317 4.582990 15 H 4.047326 5.924596 5.585917 2.450537 4.768978 16 H 4.613301 6.009107 4.927218 3.718766 5.569528 17 C 4.226794 4.586937 2.656188 4.646573 5.312753 18 H 4.935365 5.558815 3.705627 4.941946 6.017324 19 H 4.877335 4.769829 2.449743 5.597206 5.936560 11 12 13 14 15 11 O 0.000000 12 S 1.442104 0.000000 13 O 2.588322 1.425249 0.000000 14 C 2.157624 3.155438 4.191830 0.000000 15 H 2.579225 3.856111 4.904544 1.083184 0.000000 16 H 2.228005 2.992422 3.696527 1.083335 1.806867 17 C 2.947636 2.402897 2.976937 2.901869 3.971708 18 H 2.889822 2.532970 2.809822 2.713631 3.740081 19 H 3.763544 2.855446 3.086531 3.981786 5.047133 16 17 18 19 16 H 0.000000 17 C 2.689860 0.000000 18 H 2.112785 1.084582 0.000000 19 H 3.717351 1.082232 1.794645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9828132 0.6853013 0.5889644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5784833889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000380 0.000091 0.000336 Rot= 1.000000 -0.000050 -0.000036 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422881181481E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043325 -0.000073501 -0.000186795 2 6 0.000022451 -0.000080311 -0.000084641 3 6 0.000353490 0.000025756 0.000337810 4 6 0.000534402 0.000120418 0.000422894 5 6 0.000332302 0.000067520 0.000061983 6 6 0.000118982 -0.000099761 -0.000188968 7 1 -0.000004223 -0.000005083 -0.000028052 8 1 -0.000000552 -0.000007794 -0.000022971 9 1 0.000038533 0.000001860 -0.000009404 10 1 -0.000001136 -0.000018461 -0.000039034 11 8 -0.002050043 -0.000007643 -0.002301161 12 16 -0.002647956 0.000336371 -0.002448034 13 8 -0.000257800 -0.000714077 -0.000188274 14 6 0.001749255 0.000803199 0.002085066 15 1 0.000285394 0.000047672 0.000369344 16 1 0.000130160 0.000087233 -0.000062544 17 6 0.001162291 -0.000416604 0.002059788 18 1 0.000065861 -0.000028575 -0.000001603 19 1 0.000125263 -0.000038219 0.000224596 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647956 RMS 0.000820003 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 = 0.000002067 at pt 14 Maximum DWI gradient std dev = 0.038979532 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.53839 # 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 2.765591 -1.141966 -0.435985 2 6 0 1.615697 -1.556439 0.139686 3 6 0 0.634000 -0.607856 0.673959 4 6 0 0.939215 0.824704 0.542359 5 6 0 2.187110 1.199327 -0.125858 6 6 0 3.059801 0.273023 -0.578420 7 1 0 3.504712 -1.849391 -0.811980 8 1 0 1.384568 -2.615445 0.249389 9 1 0 2.384854 2.266756 -0.232158 10 1 0 3.995517 0.549569 -1.059494 11 8 0 -1.448002 1.182261 -0.573187 12 16 0 -1.956452 -0.162493 -0.604918 13 8 0 -3.211388 -0.661265 -0.152787 14 6 0 0.051096 1.782392 0.914966 15 1 0 0.180413 2.827837 0.663693 16 1 0 -0.817361 1.602673 1.536439 17 6 0 -0.553045 -1.053135 1.167962 18 1 0 -1.199895 -0.459751 1.804300 19 1 0 -0.815458 -2.102630 1.191968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351089 0.000000 3 C 2.461895 1.465942 0.000000 4 C 2.856676 2.507910 1.470613 0.000000 5 C 2.431558 2.826884 2.513517 1.464273 0.000000 6 C 1.452254 2.438861 2.868608 2.461175 1.350719 7 H 1.090010 2.135385 3.462717 3.945477 3.391389 8 H 2.132628 1.089472 2.184955 3.481206 3.916296 9 H 3.435970 3.917485 3.485675 2.183863 1.090782 10 H 2.182378 3.396593 3.955286 3.461591 2.136399 11 O 4.814065 4.170721 3.015730 2.659153 3.662572 12 S 4.825515 3.906119 2.923066 3.267367 4.387841 13 O 6.002962 4.918092 3.933621 4.463052 5.710193 14 C 4.212531 3.767868 2.472074 1.358219 2.446596 15 H 4.863308 4.642897 3.465520 2.145470 2.702270 16 H 4.925550 4.225006 2.781503 2.163097 3.457276 17 C 3.686988 2.452368 1.360658 2.478810 3.775713 18 H 4.605363 3.449815 2.159346 2.796089 4.236726 19 H 4.049323 2.704836 2.145603 3.474213 4.653493 6 7 8 9 10 6 C 0.000000 7 H 2.181086 0.000000 8 H 3.440192 2.491657 0.000000 9 H 2.133172 4.304990 5.006830 0.000000 10 H 1.087876 2.461130 4.306686 2.495486 0.000000 11 O 4.598590 5.811825 4.808603 3.997901 5.501699 12 S 5.035193 5.719511 4.231930 4.988700 6.011622 13 O 6.354673 6.852166 5.010327 6.316448 7.363947 14 C 3.682486 5.300911 4.643503 2.645170 4.580044 15 H 4.044848 5.924950 5.590256 2.444774 4.766014 16 H 4.612264 6.009337 4.929251 3.717945 5.568814 17 C 4.226252 4.584713 2.653099 4.649006 5.312216 18 H 4.935517 5.559618 3.707319 4.942815 6.017670 19 H 4.878076 4.769047 2.447764 5.600148 5.937063 11 12 13 14 15 11 O 0.000000 12 S 1.438016 0.000000 13 O 2.585508 1.424100 0.000000 14 C 2.195917 3.181647 4.213711 0.000000 15 H 2.624791 3.888140 4.934043 1.082966 0.000000 16 H 2.241645 2.999791 3.702737 1.082933 1.805066 17 C 2.971455 2.430205 2.994115 2.910191 3.981732 18 H 2.900036 2.542651 2.813699 2.717187 3.743591 19 H 3.782379 2.880069 3.102641 3.990119 5.057701 16 17 18 19 16 H 0.000000 17 C 2.694245 0.000000 18 H 2.114634 1.084179 0.000000 19 H 3.721281 1.082070 1.794936 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9683939 0.6823010 0.5873667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1886640048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000414 0.000091 0.000381 Rot= 1.000000 -0.000053 -0.000043 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) = -0.470568884259E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-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 0.000030914 -0.000112376 -0.000253783 2 6 0.000058672 -0.000075293 -0.000106654 3 6 0.000396676 0.000034038 0.000456169 4 6 0.000627536 0.000191543 0.000556762 5 6 0.000471143 0.000048306 0.000109274 6 6 0.000153864 -0.000113371 -0.000239065 7 1 -0.000009074 -0.000008867 -0.000040581 8 1 -0.000003042 -0.000006198 -0.000027136 9 1 0.000051293 0.000000199 -0.000003943 10 1 -0.000001377 -0.000022800 -0.000050600 11 8 -0.002432244 0.000009677 -0.002719097 12 16 -0.003260612 0.000466546 -0.002993160 13 8 -0.000339118 -0.000962671 -0.000234137 14 6 0.002117037 0.000856638 0.002422101 15 1 0.000329500 0.000044337 0.000427803 16 1 0.000128763 0.000088712 -0.000041928 17 6 0.001455841 -0.000391298 0.002442640 18 1 0.000072199 -0.000012407 0.000022563 19 1 0.000152029 -0.000034715 0.000272773 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260612 RMS 0.000986787 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 = 0.000001379 at pt 14 Maximum DWI gradient std dev = 0.021749208 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.80762 # 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 2.765482 -1.143004 -0.437554 2 6 0 1.616476 -1.556876 0.138815 3 6 0 0.635622 -0.608094 0.677232 4 6 0 0.942390 0.826806 0.546165 5 6 0 2.190594 1.199421 -0.125277 6 6 0 3.060686 0.272680 -0.579880 7 1 0 3.503897 -1.850211 -0.815211 8 1 0 1.384241 -2.615796 0.247494 9 1 0 2.388802 2.266744 -0.232059 10 1 0 3.995601 0.547934 -1.063369 11 8 0 -1.459473 1.181726 -0.585659 12 16 0 -1.963953 -0.161036 -0.611899 13 8 0 -3.213070 -0.665980 -0.153882 14 6 0 0.065270 1.786838 0.929689 15 1 0 0.203436 2.834176 0.692177 16 1 0 -0.813979 1.606323 1.534924 17 6 0 -0.543073 -1.055238 1.182888 18 1 0 -1.197451 -0.457378 1.806530 19 1 0 -0.805081 -2.104584 1.210695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350447 0.000000 3 C 2.462759 1.467023 0.000000 4 C 2.858587 2.510432 1.473167 0.000000 5 C 2.432071 2.827814 2.515764 1.465500 0.000000 6 C 1.453122 2.439168 2.870022 2.462156 1.350027 7 H 1.089964 2.135080 3.463704 3.947288 3.391317 8 H 2.132189 1.089520 2.185400 3.483668 3.917275 9 H 3.436641 3.918432 3.487856 2.184299 1.090810 10 H 2.182684 3.396426 3.956710 3.462725 2.136001 11 O 4.824578 4.181659 3.031133 2.678794 3.679029 12 S 4.833447 3.915535 2.935900 3.280819 4.398626 13 O 6.004258 4.919744 3.937833 4.470606 5.716653 14 C 4.212419 3.769900 2.474820 1.355762 2.444384 15 H 4.863984 4.645883 3.469327 2.144040 2.699898 16 H 4.925649 4.226354 2.782197 2.161047 3.456775 17 C 3.685115 2.450588 1.358288 2.480746 3.777263 18 H 4.605522 3.450848 2.158283 2.795812 4.237417 19 H 4.048491 2.704228 2.144689 3.476823 4.655678 6 7 8 9 10 6 C 0.000000 7 H 2.181394 0.000000 8 H 3.440684 2.491667 0.000000 9 H 2.132768 4.304976 5.007825 0.000000 10 H 1.087931 2.460580 4.306593 2.495433 0.000000 11 O 4.610665 5.820685 4.816848 4.013916 5.512507 12 S 5.043424 5.726433 4.239671 4.998487 6.018533 13 O 6.357875 6.852548 5.009806 6.323603 7.366525 14 C 3.680216 5.300656 4.646317 2.641736 4.577626 15 H 4.042681 5.925263 5.594125 2.439675 4.763334 16 H 4.611293 6.009561 4.931120 3.717014 5.568067 17 C 4.225848 4.582832 2.650442 4.651185 5.311816 18 H 4.935551 5.560232 3.708705 4.943470 6.017869 19 H 4.878698 4.768259 2.445859 5.602761 5.937488 11 12 13 14 15 11 O 0.000000 12 S 1.434642 0.000000 13 O 2.583709 1.423040 0.000000 14 C 2.233222 3.207561 4.235322 0.000000 15 H 2.669967 3.920394 4.963811 1.082783 0.000000 16 H 2.256949 3.009128 3.710939 1.082577 1.803602 17 C 2.995255 2.457592 3.011206 2.917462 3.990691 18 H 2.911681 2.554240 2.819477 2.720260 3.746811 19 H 3.801967 2.905549 3.119305 3.997454 5.067279 16 17 18 19 16 H 0.000000 17 C 2.698375 0.000000 18 H 2.116526 1.083778 0.000000 19 H 3.725056 1.081919 1.795066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9540836 0.6791934 0.5857226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7931242601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 -0.000049 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) = -0.524179730087E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016783 -0.000134696 -0.000313651 2 6 0.000077942 -0.000057278 -0.000108037 3 6 0.000441748 0.000057035 0.000535223 4 6 0.000703718 0.000221231 0.000642917 5 6 0.000570896 0.000025415 0.000166458 6 6 0.000182232 -0.000132144 -0.000271555 7 1 -0.000014925 -0.000012118 -0.000051837 8 1 -0.000005817 -0.000003612 -0.000028510 9 1 0.000061442 -0.000001760 0.000004102 10 1 -0.000001327 -0.000025622 -0.000057914 11 8 -0.002579205 0.000054616 -0.002875955 12 16 -0.003613212 0.000538788 -0.003269081 13 8 -0.000383433 -0.001148406 -0.000264162 14 6 0.002243623 0.000824365 0.002523571 15 1 0.000341580 0.000033701 0.000445564 16 1 0.000127678 0.000085439 -0.000015261 17 6 0.001585303 -0.000300676 0.002594642 18 1 0.000079351 0.000001468 0.000045756 19 1 0.000165623 -0.000025745 0.000297729 ------------------------------------------------------------------- Cartesian Forces: Max 0.003613212 RMS 0.001063328 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 = 0.000000926 at pt 33 Maximum DWI gradient std dev = 0.015064829 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.07685 # 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 2.765339 -1.144044 -0.439415 2 6 0 1.617233 -1.557179 0.138047 3 6 0 0.637651 -0.608067 0.680687 4 6 0 0.946037 0.828734 0.550181 5 6 0 2.194367 1.199420 -0.124338 6 6 0 3.061712 0.272153 -0.581449 7 1 0 3.502706 -1.851203 -0.819074 8 1 0 1.383749 -2.615978 0.245617 9 1 0 2.393249 2.266611 -0.231402 10 1 0 3.995708 0.546183 -1.067510 11 8 0 -1.470809 1.181562 -0.598014 12 16 0 -1.971782 -0.159582 -0.619037 13 8 0 -3.214828 -0.671227 -0.155042 14 6 0 0.078958 1.790884 0.944098 15 1 0 0.226093 2.839864 0.720344 16 1 0 -0.809587 1.609973 1.534913 17 6 0 -0.533232 -1.056668 1.197792 18 1 0 -1.194073 -0.454747 1.809933 19 1 0 -0.794405 -2.105948 1.230123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349922 0.000000 3 C 2.463525 1.467942 0.000000 4 C 2.860247 2.512556 1.475306 0.000000 5 C 2.432510 2.828563 2.517626 1.466531 0.000000 6 C 1.453830 2.439395 2.871209 2.463016 1.349468 7 H 1.089920 2.134839 3.464565 3.948857 3.391270 8 H 2.131819 1.089560 2.185785 3.485741 3.918065 9 H 3.437191 3.919191 3.489671 2.184671 1.090831 10 H 2.182928 3.396268 3.957907 3.463705 2.135678 11 O 4.835137 4.192672 3.046876 2.698886 3.695701 12 S 4.841667 3.925237 2.949503 3.295073 4.410035 13 O 6.005565 4.921344 3.942592 4.478841 5.723605 14 C 4.212428 3.771675 2.477194 1.353783 2.442609 15 H 4.864600 4.648476 3.472633 2.142876 2.697896 16 H 4.925716 4.227475 2.782787 2.159224 3.456213 17 C 3.683565 2.449096 1.356321 2.482413 3.778592 18 H 4.605610 3.451667 2.157294 2.795419 4.237829 19 H 4.047764 2.703659 2.143901 3.479053 4.657550 6 7 8 9 10 6 C 0.000000 7 H 2.181646 0.000000 8 H 3.441061 2.491671 0.000000 9 H 2.132425 4.304955 5.008624 0.000000 10 H 1.087978 2.460128 4.306494 2.495360 0.000000 11 O 4.622883 5.829441 4.825094 4.030222 5.523309 12 S 5.052116 5.733378 4.247482 5.009009 6.025792 13 O 6.361347 6.852630 5.008941 6.331449 7.369295 14 C 3.678404 5.300530 4.648741 2.638950 4.575672 15 H 4.040859 5.925547 5.597477 2.435366 4.761028 16 H 4.610391 6.009731 4.932714 3.716074 5.567326 17 C 4.225528 4.581248 2.648189 4.653071 5.311499 18 H 4.935463 5.560711 3.709875 4.943857 6.017920 19 H 4.879220 4.767522 2.444123 5.605039 5.937852 11 12 13 14 15 11 O 0.000000 12 S 1.431811 0.000000 13 O 2.582761 1.422053 0.000000 14 C 2.269617 3.233148 4.256657 0.000000 15 H 2.714315 3.952375 4.993395 1.082623 0.000000 16 H 2.273791 3.020186 3.720888 1.082268 1.802439 17 C 3.018881 2.484966 3.028148 2.923643 3.998435 18 H 2.924431 2.567460 2.826913 2.722708 3.749471 19 H 3.821953 2.931544 3.136169 4.003732 5.075661 16 17 18 19 16 H 0.000000 17 C 2.702035 0.000000 18 H 2.118144 1.083391 0.000000 19 H 3.728430 1.081779 1.795099 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9399665 0.6759919 0.5840397 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3948826619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 -0.000055 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) = -0.579740890970E-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=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.74D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000706 -0.000146620 -0.000364980 2 6 0.000086125 -0.000035658 -0.000097017 3 6 0.000483199 0.000084660 0.000587767 4 6 0.000762793 0.000226677 0.000694914 5 6 0.000641174 0.000004033 0.000223170 6 6 0.000203512 -0.000150461 -0.000289271 7 1 -0.000021133 -0.000014641 -0.000061582 8 1 -0.000008384 -0.000000863 -0.000027800 9 1 0.000069557 -0.000003586 0.000013281 10 1 -0.000000897 -0.000027423 -0.000061548 11 8 -0.002586136 0.000102371 -0.002864982 12 16 -0.003774627 0.000573545 -0.003354228 13 8 -0.000397254 -0.001276886 -0.000284092 14 6 0.002223926 0.000747883 0.002479354 15 1 0.000331928 0.000022010 0.000434581 16 1 0.000126723 0.000078777 0.000011088 17 6 0.001606395 -0.000182991 0.002592806 18 1 0.000085379 0.000013415 0.000064426 19 1 0.000168428 -0.000014245 0.000304113 ------------------------------------------------------------------- Cartesian Forces: Max 0.003774627 RMS 0.001080492 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 = 0.000000610 at pt 67 Maximum DWI gradient std dev = 0.011750711 at pt 71 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.34610 # 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 2.765122 -1.145099 -0.441587 2 6 0 1.617971 -1.557361 0.137388 3 6 0 0.640077 -0.607796 0.684373 4 6 0 0.950154 0.830529 0.554431 5 6 0 2.198461 1.199334 -0.123039 6 6 0 3.062876 0.271457 -0.583114 7 1 0 3.501095 -1.852365 -0.823620 8 1 0 1.383097 -2.616004 0.243800 9 1 0 2.398253 2.266368 -0.230119 10 1 0 3.995865 0.544298 -1.071862 11 8 0 -1.482076 1.181696 -0.610223 12 16 0 -1.979914 -0.158111 -0.626300 13 8 0 -3.216623 -0.676993 -0.156283 14 6 0 0.092215 1.794542 0.958170 15 1 0 0.248084 2.844872 0.747777 16 1 0 -0.804278 1.613504 1.536318 17 6 0 -0.523527 -1.057415 1.212596 18 1 0 -1.189877 -0.451749 1.814335 19 1 0 -0.783635 -2.106657 1.249930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349492 0.000000 3 C 2.464204 1.468722 0.000000 4 C 2.861689 2.514344 1.477096 0.000000 5 C 2.432888 2.829163 2.519166 1.467396 0.000000 6 C 1.454413 2.439560 2.872206 2.463771 1.349014 7 H 1.089877 2.134648 3.465317 3.950221 3.391244 8 H 2.131505 1.089594 2.186112 3.487481 3.918699 9 H 3.437647 3.919797 3.491174 2.184981 1.090845 10 H 2.183126 3.396121 3.958914 3.464551 2.135416 11 O 4.845730 4.203766 3.062971 2.719463 3.712682 12 S 4.850117 3.935213 2.963855 3.310111 4.422075 13 O 6.006812 4.922864 3.947863 4.487735 5.731042 14 C 4.212510 3.773178 2.479182 1.352178 2.441220 15 H 4.865176 4.650680 3.475428 2.141930 2.696310 16 H 4.925710 4.228319 2.783190 2.157588 3.455639 17 C 3.682285 2.447863 1.354677 2.483797 3.779690 18 H 4.605641 3.452324 2.156361 2.794875 4.237962 19 H 4.047160 2.703181 2.143221 3.480920 4.659133 6 7 8 9 10 6 C 0.000000 7 H 2.181856 0.000000 8 H 3.441349 2.491676 0.000000 9 H 2.132135 4.304934 5.009262 0.000000 10 H 1.088019 2.459759 4.306395 2.495280 0.000000 11 O 4.635284 5.838070 4.833332 4.046968 5.534187 12 S 5.061238 5.740288 4.255368 5.020299 6.033395 13 O 6.365049 6.852341 5.007719 6.340005 7.372233 14 C 3.676979 5.300488 4.650765 2.636753 4.574126 15 H 4.039405 5.925826 5.600306 2.431908 4.759159 16 H 4.609552 6.009808 4.933959 3.715204 5.566613 17 C 4.225253 4.579924 2.646314 4.654649 5.311228 18 H 4.935250 5.561092 3.710899 4.943948 6.017820 19 H 4.879665 4.766885 2.442633 5.606987 5.938174 11 12 13 14 15 11 O 0.000000 12 S 1.429399 0.000000 13 O 2.582525 1.421127 0.000000 14 C 2.305175 3.258392 4.277721 0.000000 15 H 2.757494 3.983713 5.022455 1.082477 0.000000 16 H 2.292053 3.032763 3.732383 1.082002 1.801536 17 C 3.042220 2.512240 3.044884 2.928742 4.004908 18 H 2.938027 2.582069 2.835801 2.724444 3.751398 19 H 3.842038 2.957728 3.152904 4.008939 5.082740 16 17 18 19 16 H 0.000000 17 C 2.705074 0.000000 18 H 2.119256 1.083025 0.000000 19 H 3.731225 1.081647 1.795079 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9260956 0.6727085 0.5823224 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9960123038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 -0.000059 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) = -0.634734894402E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-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=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021402 -0.000152250 -0.000406518 2 6 0.000087774 -0.000015507 -0.000079375 3 6 0.000516503 0.000110260 0.000621915 4 6 0.000804020 0.000220079 0.000722584 5 6 0.000689034 -0.000013864 0.000273345 6 6 0.000217613 -0.000165053 -0.000294895 7 1 -0.000027242 -0.000016352 -0.000069630 8 1 -0.000010497 0.000001618 -0.000025658 9 1 0.000075912 -0.000005135 0.000022465 10 1 -0.000000156 -0.000028489 -0.000062243 11 8 -0.002515150 0.000141622 -0.002750073 12 16 -0.003796590 0.000582877 -0.003308499 13 8 -0.000388006 -0.001354878 -0.000297090 14 6 0.002122746 0.000654336 0.002348617 15 1 0.000309066 0.000012127 0.000404969 16 1 0.000124497 0.000070062 0.000034107 17 6 0.001559680 -0.000062641 0.002491782 18 1 0.000089115 0.000023590 0.000077701 19 1 0.000163083 -0.000002404 0.000296496 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796590 RMS 0.001059660 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= -0.0000084142 Current lowest Hessian eigenvalue = 0.0000445122 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009889449 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.61535 # 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 2.764799 -1.146180 -0.444081 2 6 0 1.618692 -1.557440 0.136845 3 6 0 0.642886 -0.607302 0.688325 4 6 0 0.954738 0.832225 0.558933 5 6 0 2.202901 1.199174 -0.121380 6 6 0 3.064174 0.270604 -0.584863 7 1 0 3.499028 -1.853690 -0.828890 8 1 0 1.382293 -2.615890 0.242083 9 1 0 2.403860 2.266026 -0.228164 10 1 0 3.996097 0.542267 -1.076373 11 8 0 -1.493341 1.182072 -0.622260 12 16 0 -1.988320 -0.156616 -0.633655 13 8 0 -3.218423 -0.683257 -0.157614 14 6 0 0.105089 1.797840 0.971880 15 1 0 0.269209 2.849232 0.774142 16 1 0 -0.798139 1.616848 1.539031 17 6 0 -0.513969 -1.057494 1.227224 18 1 0 -1.184964 -0.448322 1.819578 19 1 0 -0.772958 -2.106685 1.269808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349137 0.000000 3 C 2.464801 1.469384 0.000000 4 C 2.862943 2.515848 1.478591 0.000000 5 C 2.433218 2.829646 2.520441 1.468124 0.000000 6 C 1.454896 2.439677 2.873040 2.464428 1.348647 7 H 1.089835 2.134495 3.465973 3.951405 3.391237 8 H 2.131241 1.089622 2.186384 3.488938 3.919210 9 H 3.438030 3.920283 3.492420 2.185238 1.090854 10 H 2.183287 3.395986 3.959759 3.465281 2.135203 11 O 4.856363 4.214964 3.079442 2.740566 3.730064 12 S 4.858736 3.945442 2.978925 3.325908 4.434740 13 O 6.007937 4.924285 3.953617 4.497265 5.738955 14 C 4.212631 3.774412 2.480794 1.350867 2.440171 15 H 4.865733 4.652527 3.477733 2.141164 2.695147 16 H 4.925606 4.228866 2.783362 2.156109 3.455092 17 C 3.681229 2.446859 1.353292 2.484904 3.780564 18 H 4.605626 3.452857 2.155469 2.794164 4.237829 19 H 4.046691 2.702826 2.142635 3.482451 4.660455 6 7 8 9 10 6 C 0.000000 7 H 2.182034 0.000000 8 H 3.441571 2.491686 0.000000 9 H 2.131891 4.304919 5.009774 0.000000 10 H 1.088055 2.459458 4.306304 2.495201 0.000000 11 O 4.647915 5.846563 4.841577 4.064290 5.545224 12 S 5.070758 5.747100 4.263328 5.032382 6.041331 13 O 6.368941 6.851618 5.006137 6.349276 7.375319 14 C 3.675878 5.300497 4.652404 2.635081 4.572937 15 H 4.038322 5.926122 5.602642 2.429296 4.757751 16 H 4.608770 6.009770 4.934818 3.714460 5.565947 17 C 4.224998 4.578830 2.644789 4.655928 5.310979 18 H 4.934913 5.561405 3.711825 4.943743 6.017574 19 H 4.880050 4.766383 2.441437 5.608627 5.938468 11 12 13 14 15 11 O 0.000000 12 S 1.427312 0.000000 13 O 2.582876 1.420253 0.000000 14 C 2.339964 3.283291 4.298526 0.000000 15 H 2.799276 4.014157 5.050764 1.082340 0.000000 16 H 2.311605 3.046682 3.745245 1.081776 1.800849 17 C 3.065194 2.539323 3.061356 2.932809 4.010132 18 H 2.952263 2.597850 2.845951 2.725450 3.752522 19 H 3.861968 2.983797 3.169224 4.013109 5.088508 16 17 18 19 16 H 0.000000 17 C 2.707413 0.000000 18 H 2.119734 1.082685 0.000000 19 H 3.733339 1.081522 1.795039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125030 0.6693554 0.5805728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5979623057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 -0.000062 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) = -0.687635679174E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043697 -0.000153835 -0.000437547 2 6 0.000085697 0.000001133 -0.000058869 3 6 0.000539988 0.000130964 0.000641630 4 6 0.000828364 0.000207951 0.000732402 5 6 0.000719054 -0.000027951 0.000314356 6 6 0.000225177 -0.000175020 -0.000291115 7 1 -0.000032907 -0.000017255 -0.000075817 8 1 -0.000012078 0.000003663 -0.000022658 9 1 0.000080649 -0.000006419 0.000030857 10 1 0.000000742 -0.000029000 -0.000060785 11 8 -0.002404779 0.000170625 -0.002575099 12 16 -0.003719513 0.000572454 -0.003177567 13 8 -0.000363165 -0.001390219 -0.000304741 14 6 0.001980804 0.000560940 0.002170994 15 1 0.000279773 0.000005338 0.000365170 16 1 0.000120797 0.000060768 0.000052362 17 6 0.001472457 0.000045786 0.002331224 18 1 0.000090396 0.000031825 0.000085962 19 1 0.000152242 0.000008251 0.000279244 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719513 RMS 0.001015524 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008547496 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.88460 # 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 2.764342 -1.147296 -0.446901 2 6 0 1.619399 -1.557431 0.136425 3 6 0 0.646067 -0.606606 0.692565 4 6 0 0.959780 0.833849 0.563699 5 6 0 2.207703 1.198946 -0.119365 6 6 0 3.065598 0.269605 -0.586680 7 1 0 3.496478 -1.855170 -0.834902 8 1 0 1.381347 -2.615649 0.240495 9 1 0 2.410103 2.265594 -0.225510 10 1 0 3.996421 0.540078 -1.080995 11 8 0 -1.504676 1.182653 -0.634096 12 16 0 -1.996962 -0.155105 -0.641072 13 8 0 -3.220200 -0.689988 -0.159045 14 6 0 0.117631 1.800829 0.985200 15 1 0 0.289367 2.853013 0.799198 16 1 0 -0.791256 1.619989 1.542920 17 6 0 -0.504576 -1.056938 1.241605 18 1 0 -1.179434 -0.444450 1.825524 19 1 0 -0.762529 -2.106036 1.289478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348842 0.000000 3 C 2.465323 1.469944 0.000000 4 C 2.864035 2.517118 1.479842 0.000000 5 C 2.433511 2.830043 2.521499 1.468736 0.000000 6 C 1.455301 2.439761 2.873733 2.464998 1.348348 7 H 1.089795 2.134374 3.466542 3.952436 3.391247 8 H 2.131021 1.089645 2.186609 3.490161 3.919631 9 H 3.438360 3.920680 3.493454 2.185448 1.090858 10 H 2.183419 3.395863 3.960463 3.465907 2.135029 11 O 4.867055 4.226299 3.096317 2.762231 3.747929 12 S 4.867460 3.955893 2.994670 3.342429 4.448016 13 O 6.008888 4.925594 3.959825 4.507401 5.747328 14 C 4.212770 3.775399 2.482060 1.349788 2.439412 15 H 4.866286 4.654060 3.479594 2.140546 2.694385 16 H 4.925396 4.229123 2.783294 2.154765 3.454595 17 C 3.680360 2.446056 1.352118 2.485754 3.781232 18 H 4.605571 3.453295 2.154610 2.793293 4.237458 19 H 4.046359 2.702606 2.142134 3.483680 4.661548 6 7 8 9 10 6 C 0.000000 7 H 2.182187 0.000000 8 H 3.441745 2.491704 0.000000 9 H 2.131688 4.304912 5.010194 0.000000 10 H 1.088087 2.459210 4.306223 2.495128 0.000000 11 O 4.660827 5.854932 4.849860 4.082303 5.556499 12 S 5.080636 5.753753 4.271349 5.045266 6.049583 13 O 6.372986 6.850415 5.004202 6.359261 7.378527 14 C 3.675046 5.300539 4.653692 2.633867 4.572053 15 H 4.037588 5.926452 5.604538 2.427470 4.756790 16 H 4.608042 6.009611 4.935296 3.713873 5.565338 17 C 4.224747 4.577936 2.643579 4.656931 5.310735 18 H 4.934461 5.561668 3.712684 4.943265 6.017194 19 H 4.880389 4.766033 2.440549 5.609986 5.938742 11 12 13 14 15 11 O 0.000000 12 S 1.425480 0.000000 13 O 2.583695 1.419422 0.000000 14 C 2.374056 3.307861 4.319095 0.000000 15 H 2.839546 4.043569 5.078203 1.082211 0.000000 16 H 2.332301 3.061782 3.759314 1.081586 1.800338 17 C 3.087754 2.566124 3.077512 2.935936 4.014198 18 H 2.966982 2.614607 2.857188 2.725766 3.752864 19 H 3.881546 3.009481 3.184894 4.016324 5.093037 16 17 18 19 16 H 0.000000 17 C 2.709043 0.000000 18 H 2.119542 1.082375 0.000000 19 H 3.734745 1.081406 1.794999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992053 0.6659446 0.5787918 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2016970933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 -0.000065 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737589257187E-02 A.U. after 14 cycles NFock= 13 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=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-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 -0.000065621 -0.000152607 -0.000457635 2 6 0.000081574 0.000013944 -0.000038197 3 6 0.000553080 0.000146049 0.000648790 4 6 0.000837433 0.000193797 0.000728685 5 6 0.000734552 -0.000038755 0.000345446 6 6 0.000227213 -0.000180558 -0.000280397 7 1 -0.000037869 -0.000017425 -0.000080014 8 1 -0.000013151 0.000005251 -0.000019271 9 1 0.000083871 -0.000007521 0.000037969 10 1 0.000001654 -0.000029067 -0.000057892 11 8 -0.002278453 0.000190700 -0.002369897 12 16 -0.003574798 0.000546192 -0.002995413 13 8 -0.000328991 -0.001390962 -0.000307891 14 6 0.001823630 0.000477511 0.001973026 15 1 0.000248879 0.000001639 0.000321579 16 1 0.000115876 0.000052104 0.000065435 17 6 0.001363356 0.000134880 0.002139471 18 1 0.000089520 0.000037951 0.000090039 19 1 0.000138243 0.000016875 0.000256167 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574798 RMS 0.000958151 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007520626 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.15385 # 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 2.763734 -1.148449 -0.450038 2 6 0 1.620090 -1.557347 0.136130 3 6 0 0.649598 -0.605725 0.697098 4 6 0 0.965263 0.835425 0.568731 5 6 0 2.212876 1.198659 -0.117000 6 6 0 3.067144 0.268467 -0.588547 7 1 0 3.493434 -1.856793 -0.841647 8 1 0 1.380270 -2.615298 0.239061 9 1 0 2.417001 2.265076 -0.222152 10 1 0 3.996846 0.537724 -1.085688 11 8 0 -1.516148 1.183417 -0.645705 12 16 0 -2.005803 -0.153589 -0.648524 13 8 0 -3.221931 -0.697150 -0.160577 14 6 0 0.129894 1.803571 0.998112 15 1 0 0.308549 2.856313 0.822802 16 1 0 -0.783711 1.622953 1.547832 17 6 0 -0.495367 -1.055799 1.255676 18 1 0 -1.173380 -0.440151 1.832050 19 1 0 -0.752471 -2.104744 1.308701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348597 0.000000 3 C 2.465774 1.470416 0.000000 4 C 2.864986 2.518193 1.480890 0.000000 5 C 2.433778 2.830378 2.522379 1.469253 0.000000 6 C 1.455642 2.439820 2.874304 2.465489 1.348105 7 H 1.089757 2.134276 3.467032 3.953334 3.391272 8 H 2.130839 1.089664 2.186792 3.491188 3.919984 9 H 3.438649 3.921014 3.494314 2.185621 1.090857 10 H 2.183529 3.395753 3.961045 3.466443 2.134887 11 O 4.877835 4.237811 3.113616 2.784484 3.766349 12 S 4.876231 3.966524 3.011026 3.359627 4.461877 13 O 6.009630 4.926778 3.966447 4.518105 5.756138 14 C 4.212917 3.776170 2.483024 1.348894 2.438894 15 H 4.866845 4.655325 3.481067 2.140051 2.693976 16 H 4.925091 4.229121 2.783007 2.153544 3.454161 17 C 3.679645 2.445423 1.351118 2.486375 3.781720 18 H 4.605483 3.453656 2.153782 2.792286 4.236888 19 H 4.046154 2.702520 2.141708 3.484646 4.662444 6 7 8 9 10 6 C 0.000000 7 H 2.182319 0.000000 8 H 3.441886 2.491731 0.000000 9 H 2.131520 4.304914 5.010546 0.000000 10 H 1.088115 2.459003 4.306156 2.495065 0.000000 11 O 4.674074 5.863206 4.858218 4.101103 5.568089 12 S 5.090827 5.760192 4.279405 5.058946 6.058121 13 O 6.377150 6.848705 5.001925 6.369939 7.381835 14 C 3.674434 5.300602 4.654675 2.633038 4.571423 15 H 4.037165 5.926825 5.606056 2.426327 4.756231 16 H 4.607367 6.009344 4.935429 3.713451 5.564789 17 C 4.224491 4.577215 2.642642 4.657690 5.310488 18 H 4.933910 5.561895 3.713489 4.942553 6.016699 19 H 4.880691 4.765836 2.439955 5.611095 5.939003 11 12 13 14 15 11 O 0.000000 12 S 1.423853 0.000000 13 O 2.584874 1.418632 0.000000 14 C 2.407525 3.332130 4.339458 0.000000 15 H 2.878301 4.071921 5.104746 1.082090 0.000000 16 H 2.353988 3.077920 3.774448 1.081429 1.799966 17 C 3.109876 2.592562 3.093308 2.938245 4.017248 18 H 2.982068 2.632165 2.869351 2.725484 3.752515 19 H 3.900629 3.034563 3.199739 4.018701 5.096465 16 17 18 19 16 H 0.000000 17 C 2.710020 0.000000 18 H 2.118730 1.082095 0.000000 19 H 3.735490 1.081296 1.794973 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862088 0.6624886 0.5769797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8078254512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 -0.000066 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784189637767E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-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=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085380 -0.000149344 -0.000466833 2 6 0.000076243 0.000023437 -0.000019314 3 6 0.000555901 0.000155893 0.000644456 4 6 0.000833179 0.000179477 0.000714401 5 6 0.000738153 -0.000047046 0.000366798 6 6 0.000224948 -0.000182287 -0.000264780 7 1 -0.000041930 -0.000016979 -0.000082141 8 1 -0.000013799 0.000006438 -0.000015867 9 1 0.000085691 -0.000008531 0.000043553 10 1 0.000002482 -0.000028779 -0.000054127 11 8 -0.002149749 0.000203830 -0.002154471 12 16 -0.003386884 0.000507710 -0.002786684 13 8 -0.000290239 -0.001364911 -0.000307116 14 6 0.001666790 0.000408443 0.001772298 15 1 0.000219444 0.000000375 0.000278599 16 1 0.000110175 0.000044801 0.000073636 17 6 0.001245141 0.000202304 0.001936350 18 1 0.000086891 0.000041984 0.000090903 19 1 0.000122946 0.000023185 0.000230340 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386884 RMS 0.000894394 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006716845 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.42311 # 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 2.762966 -1.149642 -0.453468 2 6 0 1.620762 -1.557198 0.135959 3 6 0 0.653446 -0.604677 0.701908 4 6 0 0.971163 0.836970 0.574017 5 6 0 2.218417 1.198314 -0.114297 6 6 0 3.068805 0.267200 -0.590447 7 1 0 3.489903 -1.858548 -0.849079 8 1 0 1.379067 -2.614845 0.237791 9 1 0 2.424555 2.264471 -0.218105 10 1 0 3.997382 0.535204 -1.090417 11 8 0 -1.527823 1.184346 -0.657060 12 16 0 -2.014799 -0.152088 -0.655986 13 8 0 -3.223599 -0.704699 -0.162212 14 6 0 0.141935 1.806135 1.010601 15 1 0 0.326825 2.859239 0.844903 16 1 0 -0.775582 1.625802 1.553606 17 6 0 -0.486361 -1.054140 1.269383 18 1 0 -1.166888 -0.435468 1.839048 19 1 0 -0.742868 -2.102867 1.327290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348391 0.000000 3 C 2.466162 1.470814 0.000000 4 C 2.865818 2.519110 1.481771 0.000000 5 C 2.434023 2.830665 2.523113 1.469690 0.000000 6 C 1.455933 2.439861 2.874770 2.465910 1.347906 7 H 1.089721 2.134198 3.467455 3.954121 3.391310 8 H 2.130690 1.089680 2.186940 3.492057 3.920288 9 H 3.438907 3.921301 3.495033 2.185764 1.090853 10 H 2.183619 3.395654 3.961522 3.466901 2.134769 11 O 4.888745 4.249534 3.131347 2.807340 3.785380 12 S 4.884995 3.977288 3.027912 3.377443 4.476286 13 O 6.010139 4.927828 3.973435 4.529327 5.765352 14 C 4.213066 3.776763 2.483737 1.348149 2.438569 15 H 4.867410 4.656372 3.482218 2.139655 2.693856 16 H 4.924710 4.228910 2.782544 2.152434 3.453792 17 C 3.679058 2.444931 1.350262 2.486806 3.782055 18 H 4.605370 3.453952 2.152984 2.791177 4.236165 19 H 4.046061 2.702549 2.141348 3.485393 4.663172 6 7 8 9 10 6 C 0.000000 7 H 2.182434 0.000000 8 H 3.442002 2.491767 0.000000 9 H 2.131382 4.304925 5.010850 0.000000 10 H 1.088141 2.458826 4.306103 2.495010 0.000000 11 O 4.687706 5.871427 4.866686 4.120758 5.580061 12 S 5.101287 5.766372 4.287463 5.073398 6.066912 13 O 6.381404 6.846478 4.999319 6.381280 7.385221 14 C 3.673995 5.300679 4.655405 2.632517 4.570997 15 H 4.036998 5.927239 5.607263 2.425738 4.756006 16 H 4.606742 6.008990 4.935278 3.713184 5.564301 17 C 4.224229 4.576640 2.641932 4.658243 5.310237 18 H 4.933284 5.562095 3.714242 4.941662 6.016117 19 H 4.880961 4.765777 2.439618 5.611992 5.939250 11 12 13 14 15 11 O 0.000000 12 S 1.422394 0.000000 13 O 2.586314 1.417881 0.000000 14 C 2.440452 3.356137 4.359655 0.000000 15 H 2.915627 4.099264 5.130443 1.081975 0.000000 16 H 2.376509 3.094972 3.790521 1.081301 1.799702 17 C 3.131557 2.618563 3.108705 2.939880 4.019452 18 H 2.997437 2.650369 2.882288 2.724726 3.751614 19 H 3.919129 3.058878 3.213645 4.020381 5.098964 16 17 18 19 16 H 0.000000 17 C 2.710446 0.000000 18 H 2.117412 1.081846 0.000000 19 H 3.735674 1.081193 1.794967 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8735127 0.6589993 0.5751361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4166997717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 -0.000067 0.000049 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) = -0.827321543261E-02 A.U. after 14 cycles NFock= 13 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=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-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 -0.000101664 -0.000144591 -0.000465638 2 6 0.000070030 0.000030372 -0.000003591 3 6 0.000549149 0.000161360 0.000629686 4 6 0.000817787 0.000165955 0.000691751 5 6 0.000732071 -0.000053513 0.000379000 6 6 0.000219672 -0.000180982 -0.000245826 7 1 -0.000044968 -0.000016063 -0.000082240 8 1 -0.000014147 0.000007303 -0.000012736 9 1 0.000086236 -0.000009507 0.000047528 10 1 0.000003192 -0.000028214 -0.000049893 11 8 -0.002025864 0.000211775 -0.001941874 12 16 -0.003174637 0.000460751 -0.002568711 13 8 -0.000250279 -0.001319338 -0.000302914 14 6 0.001519133 0.000354336 0.001580090 15 1 0.000193093 0.000000693 0.000238920 16 1 0.000104128 0.000039135 0.000077724 17 6 0.001126324 0.000249111 0.001735221 18 1 0.000083036 0.000044117 0.000089451 19 1 0.000107705 0.000027300 0.000204052 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174637 RMS 0.000828847 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006100945 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.69236 # 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 2.762040 -1.150874 -0.457156 2 6 0 1.621409 -1.556992 0.135901 3 6 0 0.657574 -0.603475 0.706962 4 6 0 0.977448 0.838499 0.579538 5 6 0 2.224316 1.197912 -0.111276 6 6 0 3.070577 0.265810 -0.592358 7 1 0 3.485913 -1.860421 -0.857119 8 1 0 1.377740 -2.614301 0.236681 9 1 0 2.432751 2.263777 -0.213407 10 1 0 3.998034 0.532517 -1.095144 11 8 0 -1.539761 1.185431 -0.668142 12 16 0 -2.023910 -0.150622 -0.663438 13 8 0 -3.225187 -0.712591 -0.163944 14 6 0 0.153813 1.808591 1.022669 15 1 0 0.344316 2.861896 0.865528 16 1 0 -0.766937 1.628616 1.560087 17 6 0 -0.477571 -1.052029 1.282687 18 1 0 -1.160041 -0.430464 1.846430 19 1 0 -0.733767 -2.100474 1.345112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348217 0.000000 3 C 2.466494 1.471150 0.000000 4 C 2.866550 2.519896 1.482513 0.000000 5 C 2.434250 2.830916 2.523725 1.470062 0.000000 6 C 1.456183 2.439889 2.875148 2.466273 1.347743 7 H 1.089688 2.134135 3.467818 3.954813 3.391358 8 H 2.130567 1.089694 2.187059 3.492794 3.920552 9 H 3.439141 3.921552 3.495635 2.185883 1.090846 10 H 2.183693 3.395566 3.961911 3.467294 2.134671 11 O 4.899830 4.261498 3.149504 2.830796 3.805066 12 S 4.893708 3.988129 3.045231 3.395806 4.491197 13 O 6.010404 4.928733 3.980730 4.541011 5.774935 14 C 4.213213 3.777214 2.484252 1.347523 2.438390 15 H 4.867977 4.657240 3.483111 2.139341 2.693954 16 H 4.924278 4.228545 2.781956 2.151427 3.453484 17 C 3.678574 2.444550 1.349524 2.487086 3.782269 18 H 4.605238 3.454191 2.152218 2.790008 4.235339 19 H 4.046057 2.702669 2.141045 3.485961 4.663762 6 7 8 9 10 6 C 0.000000 7 H 2.182535 0.000000 8 H 3.442099 2.491812 0.000000 9 H 2.131268 4.304942 5.011115 0.000000 10 H 1.088165 2.458674 4.306062 2.494961 0.000000 11 O 4.701773 5.879654 4.875293 4.141312 5.592477 12 S 5.111973 5.772268 4.295481 5.088583 6.075925 13 O 6.385722 6.843746 4.996392 6.393237 7.388664 14 C 3.673691 5.300768 4.655937 2.632231 4.570726 15 H 4.037028 5.927682 5.608221 2.425573 4.756037 16 H 4.606167 6.008576 4.934915 3.713046 5.563868 17 C 4.223962 4.576185 2.641402 4.658631 5.309982 18 H 4.932608 5.562269 3.714938 4.940650 6.015474 19 H 4.881202 4.765831 2.439488 5.612710 5.939481 11 12 13 14 15 11 O 0.000000 12 S 1.421077 0.000000 13 O 2.587927 1.417169 0.000000 14 C 2.472926 3.379933 4.379731 0.000000 15 H 2.951681 4.125712 5.155397 1.081867 0.000000 16 H 2.399723 3.112833 3.807430 1.081197 1.799521 17 C 3.152809 2.644069 3.123675 2.940986 4.020986 18 H 3.013035 2.669086 2.895864 2.723630 3.750319 19 H 3.937003 3.082315 3.226552 4.021511 5.100723 16 17 18 19 16 H 0.000000 17 C 2.710450 0.000000 18 H 2.115735 1.081625 0.000000 19 H 3.735428 1.081097 1.794982 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611128 0.6554877 0.5732609 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0285012691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 -0.000068 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867050542070E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113719 -0.000138771 -0.000455066 2 6 0.000062991 0.000035445 0.000008165 3 6 0.000534073 0.000163418 0.000605879 4 6 0.000793575 0.000153661 0.000662564 5 6 0.000718207 -0.000058617 0.000382823 6 6 0.000212626 -0.000177425 -0.000224667 7 1 -0.000046932 -0.000014836 -0.000080482 8 1 -0.000014322 0.000007928 -0.000010083 9 1 0.000085652 -0.000010469 0.000049927 10 1 0.000003803 -0.000027449 -0.000045443 11 8 -0.001909991 0.000215854 -0.001740212 12 16 -0.002952329 0.000409056 -0.002353122 13 8 -0.000211299 -0.001260701 -0.000295796 14 6 0.001384974 0.000313467 0.001403100 15 1 0.000170422 0.000001821 0.000203892 16 1 0.000098089 0.000035019 0.000078678 17 6 0.001012360 0.000278324 0.001544536 18 1 0.000078432 0.000044686 0.000086453 19 1 0.000093389 0.000029588 0.000178854 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952329 RMS 0.000764499 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005659216 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.96163 # 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 2.760966 -1.152143 -0.461051 2 6 0 1.622020 -1.556732 0.135938 3 6 0 0.661934 -0.602131 0.712215 4 6 0 0.984080 0.840024 0.585262 5 6 0 2.230555 1.197453 -0.107967 6 6 0 3.072460 0.264304 -0.594259 7 1 0 3.481505 -1.862401 -0.865657 8 1 0 1.376284 -2.613670 0.235711 9 1 0 2.441557 2.262992 -0.208120 10 1 0 3.998812 0.529666 -1.099832 11 8 0 -1.552011 1.186665 -0.678936 12 16 0 -2.033097 -0.149210 -0.670862 13 8 0 -3.226682 -0.720782 -0.165766 14 6 0 0.165585 1.811001 1.034332 15 1 0 0.361173 2.864374 0.884765 16 1 0 -0.757830 1.631475 1.567140 17 6 0 -0.469009 -1.049533 1.295561 18 1 0 -1.152907 -0.425202 1.854121 19 1 0 -0.725190 -2.097638 1.362086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.466780 1.471435 0.000000 4 C 2.867198 2.520575 1.483141 0.000000 5 C 2.434462 2.831137 2.524237 1.470381 0.000000 6 C 1.456398 2.439905 2.875451 2.466587 1.347609 7 H 1.089655 2.134084 3.468132 3.955427 3.391412 8 H 2.130466 1.089707 2.187153 3.493425 3.920785 9 H 3.439352 3.921773 3.496141 2.185985 1.090838 10 H 2.183755 3.395486 3.962226 3.467632 2.134589 11 O 4.911138 4.273724 3.168067 2.854841 3.825432 12 S 4.902340 3.998990 3.062880 3.414643 4.506560 13 O 6.010425 4.929478 3.988266 4.553096 5.784843 14 C 4.213360 3.777557 2.484619 1.346995 2.438317 15 H 4.868536 4.657967 3.483804 2.139091 2.694204 16 H 4.923821 4.228082 2.781299 2.150518 3.453230 17 C 3.678173 2.444254 1.348886 2.487251 3.782391 18 H 4.605091 3.454378 2.151488 2.788819 4.234455 19 H 4.046118 2.702852 2.140791 3.486391 4.664237 6 7 8 9 10 6 C 0.000000 7 H 2.182625 0.000000 8 H 3.442180 2.491862 0.000000 9 H 2.131172 4.304964 5.011350 0.000000 10 H 1.088187 2.458543 4.306031 2.494917 0.000000 11 O 4.716318 5.887950 4.884060 4.162780 5.605394 12 S 5.122848 5.777872 4.303408 5.104447 6.085131 13 O 6.390085 6.840535 4.993146 6.405750 7.392149 14 C 3.673486 5.300865 4.656319 2.632116 4.570570 15 H 4.037196 5.928141 5.608983 2.425708 4.756249 16 H 4.605640 6.008130 4.934409 3.713010 5.563485 17 C 4.223693 4.575825 2.641006 4.658892 5.309727 18 H 4.931907 5.562419 3.715568 4.939574 6.014800 19 H 4.881413 4.765969 2.439508 5.613281 5.939694 11 12 13 14 15 11 O 0.000000 12 S 1.419884 0.000000 13 O 2.589637 1.416496 0.000000 14 C 2.505039 3.403574 4.399732 0.000000 15 H 2.986660 4.151408 5.179736 1.081767 0.000000 16 H 2.423517 3.131421 3.825089 1.081115 1.799401 17 C 3.173659 2.669039 3.138203 2.941701 4.022017 18 H 3.028824 2.688205 2.909958 2.722329 3.748786 19 H 3.954245 3.104814 3.238446 4.022234 5.101920 16 17 18 19 16 H 0.000000 17 C 2.710161 0.000000 18 H 2.113850 1.081432 0.000000 19 H 3.734889 1.081008 1.795017 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490036 0.6519640 0.5713540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6433115371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000474 0.000104 0.000458 Rot= 1.000000 -0.000046 -0.000068 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) = -0.903547683947E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-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=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-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 -0.000121308 -0.000132244 -0.000436586 2 6 0.000055121 0.000039167 0.000015697 3 6 0.000512318 0.000162947 0.000574837 4 6 0.000762815 0.000142722 0.000628487 5 6 0.000698199 -0.000062613 0.000379171 6 6 0.000204871 -0.000172331 -0.000202125 7 1 -0.000047843 -0.000013444 -0.000077159 8 1 -0.000014438 0.000008381 -0.000008030 9 1 0.000084090 -0.000011400 0.000050855 10 1 0.000004360 -0.000026553 -0.000040931 11 8 -0.001802977 0.000216954 -0.001554082 12 16 -0.002730415 0.000356075 -0.002147216 13 8 -0.000174524 -0.001194403 -0.000286327 14 6 0.001265668 0.000283022 0.001244697 15 1 0.000151376 0.000003195 0.000173934 16 1 0.000092303 0.000032149 0.000077492 17 6 0.000906444 0.000293775 0.001369086 18 1 0.000073479 0.000044095 0.000082517 19 1 0.000080462 0.000030505 0.000155683 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730415 RMS 0.000703196 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005380388 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 3.23089 # 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 2.759763 -1.153447 -0.465098 2 6 0 1.622581 -1.556420 0.136045 3 6 0 0.666478 -0.600657 0.717611 4 6 0 0.991020 0.841555 0.591150 5 6 0 2.237109 1.196936 -0.104407 6 6 0 3.074455 0.262689 -0.596121 7 1 0 3.476738 -1.864477 -0.874567 8 1 0 1.374684 -2.612957 0.234845 9 1 0 2.450927 2.262111 -0.202328 10 1 0 3.999729 0.526654 -1.104438 11 8 0 -1.564614 1.188041 -0.689434 12 16 0 -2.042326 -0.147868 -0.678244 13 8 0 -3.228074 -0.729231 -0.167669 14 6 0 0.177308 1.813417 1.045618 15 1 0 0.377548 2.866750 0.902744 16 1 0 -0.748300 1.634448 1.574661 17 6 0 -0.460678 -1.046711 1.307993 18 1 0 -1.145543 -0.419737 1.862063 19 1 0 -0.717133 -2.094428 1.378175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467026 1.471677 0.000000 4 C 2.867777 2.521165 1.483676 0.000000 5 C 2.434659 2.831330 2.524665 1.470658 0.000000 6 C 1.456585 2.439911 2.875693 2.466861 1.347497 7 H 1.089625 2.134042 3.468404 3.955974 3.391471 8 H 2.130383 1.089718 2.187229 3.493967 3.920988 9 H 3.439544 3.921968 3.496568 2.186074 1.090828 10 H 2.183807 3.395413 3.962480 3.467926 2.134518 11 O 4.922715 4.286221 3.187003 2.879447 3.846484 12 S 4.910873 4.009817 3.080755 3.433876 4.522317 13 O 6.010209 4.930044 3.995972 4.565515 5.795028 14 C 4.213504 3.777822 2.484880 1.346545 2.438316 15 H 4.869078 4.658579 3.484345 2.138890 2.694549 16 H 4.923361 4.227568 2.780617 2.149699 3.453021 17 C 3.677836 2.444020 1.348331 2.487336 3.782444 18 H 4.604934 3.454518 2.150796 2.787646 4.233552 19 H 4.046221 2.703072 2.140578 3.486716 4.664619 6 7 8 9 10 6 C 0.000000 7 H 2.182704 0.000000 8 H 3.442247 2.491916 0.000000 9 H 2.131091 4.304988 5.011557 0.000000 10 H 1.088207 2.458428 4.306007 2.494874 0.000000 11 O 4.731379 5.896386 4.892990 4.185149 5.618859 12 S 5.133883 5.783196 4.311189 5.120920 6.094510 13 O 6.394478 6.836885 4.989571 6.418753 7.395669 14 C 3.673354 5.300967 4.656592 2.632117 4.570493 15 H 4.037454 5.928601 5.609595 2.426040 4.756576 16 H 4.605158 6.007673 4.933824 3.713045 5.563143 17 C 4.223428 4.575538 2.640706 4.659058 5.309476 18 H 4.931202 5.562544 3.716127 4.938483 6.014117 19 H 4.881597 4.766160 2.439626 5.613735 5.939884 11 12 13 14 15 11 O 0.000000 12 S 1.418797 0.000000 13 O 2.591384 1.415863 0.000000 14 C 2.536887 3.427115 4.419701 0.000000 15 H 3.020777 4.176510 5.203593 1.081674 0.000000 16 H 2.447811 3.150673 3.843433 1.081048 1.799326 17 C 3.194137 2.693449 3.152278 2.942142 4.022689 18 H 3.044784 2.707636 2.924472 2.720935 3.747144 19 H 3.970873 3.126354 3.249342 4.022669 5.102709 16 17 18 19 16 H 0.000000 17 C 2.709697 0.000000 18 H 2.111890 1.081263 0.000000 19 H 3.734179 1.080927 1.795069 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8371800 0.6484366 0.5694160 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2611709511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 -0.000067 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.937039131537E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-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=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124629 -0.000125317 -0.000411972 2 6 0.000046469 0.000041880 0.000019245 3 6 0.000485708 0.000160647 0.000538592 4 6 0.000727597 0.000133106 0.000591118 5 6 0.000673443 -0.000065614 0.000369106 6 6 0.000197190 -0.000166309 -0.000178880 7 1 -0.000047779 -0.000012018 -0.000072641 8 1 -0.000014567 0.000008716 -0.000006604 9 1 0.000081711 -0.000012259 0.000050484 10 1 0.000004916 -0.000025586 -0.000036455 11 8 -0.001704406 0.000215753 -0.001385634 12 16 -0.002516116 0.000304653 -0.001955165 13 8 -0.000140560 -0.001124733 -0.000275067 14 6 0.001160828 0.000260006 0.001105870 15 1 0.000135545 0.000004464 0.000148858 16 1 0.000086912 0.000030155 0.000075017 17 6 0.000810146 0.000299244 0.001211064 18 1 0.000068497 0.000042721 0.000078075 19 1 0.000069096 0.000030491 0.000134989 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516116 RMS 0.000645982 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005245674 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 3.50016 # 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 2.758452 -1.154783 -0.469236 2 6 0 1.623077 -1.556058 0.136194 3 6 0 0.671157 -0.599061 0.723091 4 6 0 0.998225 0.843097 0.597160 5 6 0 2.243947 1.196361 -0.100642 6 6 0 3.076568 0.260971 -0.597919 7 1 0 3.471676 -1.866639 -0.883711 8 1 0 1.372923 -2.612163 0.234033 9 1 0 2.460802 2.261132 -0.196129 10 1 0 4.000799 0.523485 -1.108917 11 8 0 -1.577598 1.189553 -0.699637 12 16 0 -2.051570 -0.146609 -0.685575 13 8 0 -3.229351 -0.737906 -0.169642 14 6 0 0.189031 1.815875 1.056568 15 1 0 0.393588 2.869077 0.919617 16 1 0 -0.738374 1.637588 1.582580 17 6 0 -0.452578 -1.043614 1.319984 18 1 0 -1.137994 -0.414114 1.870210 19 1 0 -0.709581 -2.090899 1.393383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.467239 1.471884 0.000000 4 C 2.868296 2.521681 1.484133 0.000000 5 C 2.434842 2.831498 2.525023 1.470900 0.000000 6 C 1.456749 2.439908 2.875886 2.467101 1.347403 7 H 1.089595 2.134007 3.468642 3.956464 3.391531 8 H 2.130313 1.089728 2.187289 3.494436 3.921166 9 H 3.439718 3.922137 3.496927 2.186152 1.090817 10 H 2.183850 3.395344 3.962685 3.468184 2.134458 11 O 4.934605 4.298990 3.206275 2.904579 3.868210 12 S 4.919302 4.020557 3.098758 3.453431 4.538412 13 O 6.009770 4.930413 4.003776 4.578205 5.805441 14 C 4.213646 3.778029 2.485069 1.346161 2.438363 15 H 4.869594 4.659100 3.484774 2.138729 2.694947 16 H 4.922913 4.227038 2.779945 2.148963 3.452847 17 C 3.677551 2.443830 1.347847 2.487365 3.782448 18 H 4.604767 3.454614 2.150143 2.786515 4.232660 19 H 4.046346 2.703308 2.140401 3.486963 4.664925 6 7 8 9 10 6 C 0.000000 7 H 2.182776 0.000000 8 H 3.442303 2.491972 0.000000 9 H 2.131020 4.305012 5.011738 0.000000 10 H 1.088226 2.458328 4.305988 2.494833 0.000000 11 O 4.746985 5.905029 4.902077 4.208382 5.632910 12 S 5.145056 5.788265 4.318772 5.137926 6.104049 13 O 6.398890 6.832840 4.985652 6.432167 7.399217 14 C 3.673271 5.301071 4.656789 2.632195 4.570468 15 H 4.037761 5.929049 5.610090 2.426492 4.756966 16 H 4.604717 6.007222 4.933207 3.713130 5.562835 17 C 4.223170 4.575305 2.640472 4.659156 5.309231 18 H 4.930510 5.562640 3.716611 4.937411 6.013442 19 H 4.881752 4.766379 2.439802 5.614095 5.940050 11 12 13 14 15 11 O 0.000000 12 S 1.417808 0.000000 13 O 2.593122 1.415269 0.000000 14 C 2.568563 3.450609 4.439676 0.000000 15 H 3.054237 4.201168 5.227093 1.081589 0.000000 16 H 2.472559 3.170548 3.862411 1.080996 1.799284 17 C 3.214277 2.717289 3.165898 2.942401 4.023114 18 H 3.060901 2.727310 2.939322 2.719532 3.745493 19 H 3.986923 3.146946 3.259276 4.022913 5.103215 16 17 18 19 16 H 0.000000 17 C 2.709147 0.000000 18 H 2.109955 1.081116 0.000000 19 H 3.733395 1.080854 1.795135 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8256374 0.6449126 0.5674479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8821162699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 -0.000067 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) = -0.967773552287E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-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=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124177 -0.000118243 -0.000383105 2 6 0.000037243 0.000043783 0.000019451 3 6 0.000456020 0.000157061 0.000499232 4 6 0.000689721 0.000124657 0.000551934 5 6 0.000645162 -0.000067669 0.000353854 6 6 0.000190038 -0.000159844 -0.000155585 7 1 -0.000046872 -0.000010652 -0.000067324 8 1 -0.000014747 0.000008971 -0.000005763 9 1 0.000078675 -0.000012995 0.000049028 10 1 0.000005498 -0.000024593 -0.000032098 11 8 -0.001613362 0.000212674 -0.001235347 12 16 -0.002314073 0.000256928 -0.001778943 13 8 -0.000109501 -0.001054788 -0.000262589 14 6 0.001069092 0.000241848 0.000985990 15 1 0.000122408 0.000005454 0.000128168 16 1 0.000081980 0.000028690 0.000071903 17 6 0.000723938 0.000297919 0.001070832 18 1 0.000063688 0.000040891 0.000073474 19 1 0.000059270 0.000029906 0.000116887 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314073 RMS 0.000593339 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005231995 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 3.76943 # 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 2.757060 -1.156148 -0.473404 2 6 0 1.623493 -1.555646 0.136354 3 6 0 0.675927 -0.597351 0.728599 4 6 0 1.005658 0.844655 0.603248 5 6 0 2.251035 1.195729 -0.096723 6 6 0 3.078804 0.259155 -0.599623 7 1 0 3.466389 -1.868878 -0.892958 8 1 0 1.370979 -2.611289 0.233225 9 1 0 2.471113 2.260054 -0.189632 10 1 0 4.002042 0.520162 -1.113221 11 8 0 -1.590978 1.191197 -0.709550 12 16 0 -2.060808 -0.145440 -0.692849 13 8 0 -3.230504 -0.746775 -0.171672 14 6 0 0.200794 1.818398 1.067229 15 1 0 0.409415 2.871394 0.935545 16 1 0 -0.728066 1.640922 1.590855 17 6 0 -0.444707 -1.040280 1.331542 18 1 0 -1.130292 -0.408367 1.878530 19 1 0 -0.702512 -2.087100 1.407738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467425 1.472062 0.000000 4 C 2.868764 2.522134 1.484526 0.000000 5 C 2.435010 2.831642 2.525323 1.471113 0.000000 6 C 1.456892 2.439897 2.876038 2.467314 1.347323 7 H 1.089567 2.133978 3.468849 3.956905 3.391591 8 H 2.130254 1.089738 2.187337 3.494843 3.921320 9 H 3.439874 3.922283 3.497229 2.186223 1.090805 10 H 2.183886 3.395278 3.962850 3.468411 2.134405 11 O 4.946841 4.312021 3.225839 2.930196 3.890584 12 S 4.927631 4.031170 3.116802 3.473236 4.554787 13 O 6.009122 4.930561 4.011610 4.591102 5.816029 14 C 4.213784 3.778197 2.485208 1.345830 2.438440 15 H 4.870080 4.659547 3.485118 2.138597 2.695366 16 H 4.922487 4.226518 2.779306 2.148304 3.452703 17 C 3.677305 2.443671 1.347422 2.487359 3.782420 18 H 4.604593 3.454672 2.149530 2.785443 4.231798 19 H 4.046481 2.703546 2.140251 3.487154 4.665170 6 7 8 9 10 6 C 0.000000 7 H 2.182841 0.000000 8 H 3.442347 2.492028 0.000000 9 H 2.130957 4.305035 5.011895 0.000000 10 H 1.088244 2.458242 4.305972 2.494792 0.000000 11 O 4.763155 5.913938 4.911305 4.232418 5.647576 12 S 5.156355 5.793116 4.326106 5.155380 6.113746 13 O 6.403311 6.828451 4.981365 6.445912 7.402794 14 C 3.673223 5.301174 4.656933 2.632320 4.570477 15 H 4.038090 5.929477 5.610497 2.427007 4.757384 16 H 4.604317 6.006786 4.932591 3.713248 5.562558 17 C 4.222920 4.575112 2.640281 4.659205 5.308994 18 H 4.929839 5.562708 3.717022 4.936384 6.012786 19 H 4.881881 4.766609 2.440004 5.614378 5.940192 11 12 13 14 15 11 O 0.000000 12 S 1.416904 0.000000 13 O 2.594820 1.414715 0.000000 14 C 2.600149 3.474101 4.459685 0.000000 15 H 3.087227 4.225512 5.250341 1.081511 0.000000 16 H 2.497746 3.191018 3.881983 1.080955 1.799266 17 C 3.234113 2.740562 3.179066 2.942545 4.023374 18 H 3.077173 2.747176 2.954443 2.718176 3.743895 19 H 4.002439 3.166620 3.268295 4.023036 5.103530 16 17 18 19 16 H 0.000000 17 C 2.708575 0.000000 18 H 2.108110 1.080989 0.000000 19 H 3.732604 1.080788 1.795212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8143719 0.6413981 0.5654511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5062021754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 -0.000066 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996001788224E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -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=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120651 -0.000111209 -0.000351811 2 6 0.000027737 0.000045017 0.000017191 3 6 0.000424857 0.000152559 0.000458684 4 6 0.000650666 0.000117181 0.000512304 5 6 0.000614415 -0.000068824 0.000334733 6 6 0.000183560 -0.000153293 -0.000132897 7 1 -0.000045285 -0.000009407 -0.000061580 8 1 -0.000014970 0.000009175 -0.000005394 9 1 0.000075148 -0.000013561 0.000046733 10 1 0.000006104 -0.000023603 -0.000027941 11 8 -0.001528819 0.000208075 -0.001102610 12 16 -0.002126832 0.000214263 -0.001619100 13 8 -0.000081220 -0.000986646 -0.000249407 14 6 0.000988729 0.000226615 0.000883434 15 1 0.000111433 0.000006107 0.000111224 16 1 0.000077515 0.000027495 0.000068582 17 6 0.000647553 0.000292219 0.000947682 18 1 0.000059188 0.000038832 0.000068895 19 1 0.000050872 0.000029006 0.000101276 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126832 RMS 0.000545374 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005310207 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 4.03871 # 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 2.755614 -1.157541 -0.477549 2 6 0 1.623814 -1.555187 0.136497 3 6 0 0.680746 -0.595535 0.734086 4 6 0 1.013281 0.846232 0.609373 5 6 0 2.258334 1.195040 -0.092702 6 6 0 3.081168 0.257247 -0.601211 7 1 0 3.460943 -1.871189 -0.902185 8 1 0 1.368832 -2.610338 0.232368 9 1 0 2.481787 2.258880 -0.182949 10 1 0 4.003472 0.516690 -1.117309 11 8 0 -1.604760 1.192966 -0.719183 12 16 0 -2.070024 -0.144360 -0.700061 13 8 0 -3.231520 -0.755814 -0.173746 14 6 0 0.212631 1.820996 1.077651 15 1 0 0.425127 2.873723 0.950679 16 1 0 -0.717386 1.644460 1.599471 17 6 0 -0.437056 -1.036742 1.342684 18 1 0 -1.122463 -0.402517 1.886995 19 1 0 -0.695897 -2.083067 1.421286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467588 1.472216 0.000000 4 C 2.869187 2.522534 1.484865 0.000000 5 C 2.435166 2.831766 2.525573 1.471304 0.000000 6 C 1.457018 2.439879 2.876157 2.467504 1.347254 7 H 1.089540 2.133954 3.469030 3.957302 3.391651 8 H 2.130203 1.089748 2.187376 3.495200 3.921452 9 H 3.440015 3.922406 3.497483 2.186289 1.090793 10 H 2.183917 3.395214 3.962981 3.468613 2.134359 11 O 4.959449 4.325301 3.245653 2.956252 3.913564 12 S 4.935872 4.041621 3.134816 3.493231 4.571385 13 O 6.008283 4.930468 4.019412 4.604146 5.826740 14 C 4.213917 3.778336 2.485315 1.345544 2.438534 15 H 4.870534 4.659935 3.485399 2.138489 2.695787 16 H 4.922089 4.226021 2.778713 2.147713 3.452585 17 C 3.677089 2.443534 1.347047 2.487330 3.782368 18 H 4.604413 3.454697 2.148958 2.784438 4.230978 19 H 4.046616 2.703775 2.140127 3.487303 4.665365 6 7 8 9 10 6 C 0.000000 7 H 2.182900 0.000000 8 H 3.442382 2.492084 0.000000 9 H 2.130900 4.305057 5.012029 0.000000 10 H 1.088262 2.458167 4.305957 2.494751 0.000000 11 O 4.779897 5.923166 4.920652 4.257181 5.662873 12 S 5.167769 5.797792 4.333151 5.173195 6.123597 13 O 6.407734 6.823764 4.976688 6.459903 7.406396 14 C 3.673200 5.301275 4.657040 2.632474 4.570508 15 H 4.038424 5.929880 5.610835 2.427549 4.757808 16 H 4.603953 6.006373 4.931996 3.713387 5.562308 17 C 4.222681 4.574947 2.640120 4.659219 5.308767 18 H 4.929196 5.562745 3.717366 4.935415 6.012154 19 H 4.881986 4.766837 2.440214 5.614601 5.940309 11 12 13 14 15 11 O 0.000000 12 S 1.416078 0.000000 13 O 2.596458 1.414198 0.000000 14 C 2.631719 3.497628 4.479746 0.000000 15 H 3.119908 4.249652 5.273418 1.081439 0.000000 16 H 2.523378 3.212064 3.902113 1.080923 1.799265 17 C 3.253679 2.763284 3.191788 2.942618 4.023526 18 H 3.093597 2.767197 2.969781 2.716896 3.742388 19 H 4.017465 3.185423 3.276448 4.023085 5.103717 16 17 18 19 16 H 0.000000 17 C 2.708019 0.000000 18 H 2.106388 1.080879 0.000000 19 H 3.731845 1.080728 1.795297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8033788 0.6378977 0.5634279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1335082603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 -0.000065 0.000061 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) = -0.102196472887E-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=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114868 -0.000104381 -0.000319700 2 6 0.000018378 0.000045670 0.000013438 3 6 0.000393489 0.000147419 0.000418582 4 6 0.000611560 0.000110483 0.000473375 5 6 0.000582151 -0.000069156 0.000313096 6 6 0.000177651 -0.000146853 -0.000111499 7 1 -0.000043191 -0.000008314 -0.000055722 8 1 -0.000015200 0.000009341 -0.000005356 9 1 0.000071290 -0.000013931 0.000043854 10 1 0.000006713 -0.000022636 -0.000024052 11 8 -0.001449812 0.000202258 -0.000986139 12 16 -0.001955440 0.000177316 -0.001475316 13 8 -0.000055442 -0.000921513 -0.000235963 14 6 0.000917950 0.000213008 0.000796071 15 1 0.000102167 0.000006441 0.000097375 16 1 0.000073476 0.000026395 0.000065283 17 6 0.000580338 0.000283815 0.000840286 18 1 0.000055055 0.000036680 0.000064452 19 1 0.000043737 0.000027958 0.000087934 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955440 RMS 0.000501951 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005450277 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 4.30798 # 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 2.754139 -1.158960 -0.481624 2 6 0 1.624033 -1.554682 0.136603 3 6 0 0.685584 -0.593623 0.739509 4 6 0 1.021059 0.847826 0.615501 5 6 0 2.265807 1.194298 -0.088627 6 6 0 3.083664 0.255250 -0.602664 7 1 0 3.455400 -1.873565 -0.911291 8 1 0 1.366468 -2.609310 0.231423 9 1 0 2.492749 2.257611 -0.176182 10 1 0 4.005102 0.513076 -1.121150 11 8 0 -1.618939 1.194853 -0.728550 12 16 0 -2.079207 -0.143368 -0.707212 13 8 0 -3.232389 -0.765004 -0.175855 14 6 0 0.224564 1.823671 1.087882 15 1 0 0.440798 2.876073 0.965160 16 1 0 -0.706342 1.648197 1.608423 17 6 0 -0.429616 -1.033025 1.353430 18 1 0 -1.114523 -0.396580 1.895587 19 1 0 -0.689707 -2.078829 1.434082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347568 0.000000 3 C 2.467730 1.472351 0.000000 4 C 2.869571 2.522889 1.485159 0.000000 5 C 2.435310 2.831871 2.525782 1.471474 0.000000 6 C 1.457130 2.439856 2.876248 2.467673 1.347195 7 H 1.089514 2.133934 3.469189 3.957661 3.391708 8 H 2.130160 1.089757 2.187407 3.495514 3.921565 9 H 3.440142 3.922510 3.497695 2.186350 1.090781 10 H 2.183943 3.395152 3.963084 3.468793 2.134318 11 O 4.972446 4.338813 3.265680 2.982698 3.937100 12 S 4.944042 4.051891 3.152745 3.513358 4.588153 13 O 6.007263 4.930116 4.027129 4.617281 5.837519 14 C 4.214046 3.778454 2.485400 1.345296 2.438639 15 H 4.870957 4.660272 3.485631 2.138398 2.696200 16 H 4.921723 4.225557 2.778170 2.147185 3.452488 17 C 3.676897 2.443412 1.346716 2.487287 3.782301 18 H 4.604226 3.454694 2.148424 2.783501 4.230205 19 H 4.046747 2.703992 2.140022 3.487422 4.665519 6 7 8 9 10 6 C 0.000000 7 H 2.182954 0.000000 8 H 3.442408 2.492139 0.000000 9 H 2.130849 4.305078 5.012143 0.000000 10 H 1.088278 2.458102 4.305943 2.494710 0.000000 11 O 4.797205 5.932748 4.930097 4.282586 5.678802 12 S 5.179292 5.802337 4.339883 5.191289 6.133603 13 O 6.412145 6.818819 4.971601 6.474056 7.410016 14 C 3.673193 5.301372 4.657122 2.632646 4.570552 15 H 4.038753 5.930257 5.611119 2.428098 4.758225 16 H 4.603624 6.005985 4.931433 3.713540 5.562083 17 C 4.222451 4.574802 2.639979 4.659207 5.308549 18 H 4.928582 5.562755 3.717651 4.934508 6.011550 19 H 4.882068 4.767056 2.440421 5.614774 5.940405 11 12 13 14 15 11 O 0.000000 12 S 1.415322 0.000000 13 O 2.598024 1.413718 0.000000 14 C 2.663332 3.521216 4.499865 0.000000 15 H 3.152406 4.273672 5.296381 1.081372 0.000000 16 H 2.549470 3.233672 3.922767 1.080897 1.799276 17 C 3.273006 2.785478 3.204073 2.942648 4.023607 18 H 3.110175 2.787345 2.985291 2.715706 3.740986 19 H 4.032052 3.203414 3.283788 4.023090 5.103820 16 17 18 19 16 H 0.000000 17 C 2.707499 0.000000 18 H 2.104802 1.080784 0.000000 19 H 3.731139 1.080675 1.795388 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7926520 0.6344156 0.5613807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7641375969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 -0.000063 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) = -0.104588645938E-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=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107600 -0.000097842 -0.000288080 2 6 0.000009549 0.000045827 0.000009084 3 6 0.000362953 0.000141816 0.000380248 4 6 0.000573241 0.000104380 0.000436086 5 6 0.000549180 -0.000068776 0.000290154 6 6 0.000172051 -0.000140634 -0.000091940 7 1 -0.000040770 -0.000007373 -0.000050004 8 1 -0.000015390 0.000009478 -0.000005503 9 1 0.000067241 -0.000014101 0.000040624 10 1 0.000007269 -0.000021695 -0.000020515 11 8 -0.001375558 0.000195490 -0.000884277 12 16 -0.001799810 0.000146213 -0.001346782 13 8 -0.000031893 -0.000859955 -0.000222624 14 6 0.000855095 0.000200237 0.000721589 15 1 0.000094216 0.000006500 0.000086007 16 1 0.000069816 0.000025299 0.000062114 17 6 0.000521408 0.000273766 0.000747018 18 1 0.000051300 0.000034518 0.000060207 19 1 0.000037702 0.000026852 0.000076595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799810 RMS 0.000462785 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005634708 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 4.57726 # 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 2.752655 -1.160403 -0.485590 2 6 0 1.624143 -1.554133 0.136659 3 6 0 0.690414 -0.591623 0.744841 4 6 0 1.028962 0.849437 0.621603 5 6 0 2.273418 1.193504 -0.084541 6 6 0 3.086288 0.253171 -0.603975 7 1 0 3.449812 -1.875999 -0.920195 8 1 0 1.363881 -2.608208 0.230364 9 1 0 2.503928 2.256254 -0.169421 10 1 0 4.006933 0.509327 -1.124726 11 8 0 -1.633501 1.196852 -0.737666 12 16 0 -2.088352 -0.142455 -0.714304 13 8 0 -3.233097 -0.774324 -0.177986 14 6 0 0.236605 1.826417 1.097963 15 1 0 0.456478 2.878445 0.979106 16 1 0 -0.694940 1.652117 1.617713 17 6 0 -0.422375 -1.029152 1.363806 18 1 0 -1.106488 -0.390569 1.904288 19 1 0 -0.683911 -2.074412 1.446187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467855 1.472468 0.000000 4 C 2.869921 2.523204 1.485415 0.000000 5 C 2.435443 2.831960 2.525956 1.471628 0.000000 6 C 1.457229 2.439827 2.876316 2.467826 1.347143 7 H 1.089489 2.133918 3.469329 3.957986 3.391764 8 H 2.130123 1.089766 2.187432 3.495790 3.921662 9 H 3.440257 3.922595 3.497873 2.186407 1.090769 10 H 2.183965 3.395092 3.963164 3.468955 2.134282 11 O 4.985835 4.352540 3.285886 3.009488 3.961136 12 S 4.952158 4.061968 3.170551 3.533574 4.605043 13 O 6.006072 4.929491 4.034716 4.630453 5.848315 14 C 4.214171 3.778556 2.485469 1.345080 2.438750 15 H 4.871350 4.660569 3.485825 2.138321 2.696598 16 H 4.921389 4.225128 2.777676 2.146712 3.452412 17 C 3.676725 2.443303 1.346421 2.487236 3.782223 18 H 4.604036 3.454669 2.147928 2.782633 4.229479 19 H 4.046871 2.704195 2.139934 3.487516 4.665640 6 7 8 9 10 6 C 0.000000 7 H 2.183004 0.000000 8 H 3.442426 2.492193 0.000000 9 H 2.130802 4.305097 5.012237 0.000000 10 H 1.088294 2.458047 4.305928 2.494671 0.000000 11 O 4.815062 5.942710 4.939621 4.308545 5.695349 12 S 5.190914 5.806791 4.346291 5.209581 6.143758 13 O 6.416529 6.813651 4.966094 6.488293 7.413644 14 C 3.673199 5.301466 4.657185 2.632827 4.570607 15 H 4.039073 5.930609 5.611359 2.428640 4.758630 16 H 4.603329 6.005627 4.930908 3.713703 5.561884 17 C 4.222231 4.574674 2.639852 4.659177 5.308341 18 H 4.927997 5.562740 3.717884 4.933665 6.010974 19 H 4.882132 4.767263 2.440618 5.614907 5.940482 11 12 13 14 15 11 O 0.000000 12 S 1.414630 0.000000 13 O 2.599516 1.413272 0.000000 14 C 2.695029 3.544882 4.520037 0.000000 15 H 3.184819 4.297631 5.319262 1.081311 0.000000 16 H 2.576038 3.255824 3.943906 1.080878 1.799295 17 C 3.292127 2.807178 3.215932 2.942652 4.023641 18 H 3.126911 2.807604 3.000934 2.714606 3.739690 19 H 4.046245 3.220657 3.290367 4.023068 5.103866 16 17 18 19 16 H 0.000000 17 C 2.707022 0.000000 18 H 2.103346 1.080703 0.000000 19 H 3.730491 1.080628 1.795482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7821832 0.6309551 0.5593128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3982065416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 -0.000062 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) = -0.106797073571E-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=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-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 -0.000099584 -0.000091647 -0.000257941 2 6 0.000001624 0.000045552 0.000004889 3 6 0.000333946 0.000135866 0.000344573 4 6 0.000536286 0.000098703 0.000401107 5 6 0.000516177 -0.000067815 0.000266919 6 6 0.000166444 -0.000134650 -0.000074649 7 1 -0.000038176 -0.000006574 -0.000044597 8 1 -0.000015487 0.000009590 -0.000005701 9 1 0.000063124 -0.000014084 0.000037246 10 1 0.000007725 -0.000020778 -0.000017379 11 8 -0.001305393 0.000188032 -0.000795203 12 16 -0.001659199 0.000120682 -0.001232418 13 8 -0.000010297 -0.000802092 -0.000209682 14 6 0.000798690 0.000187885 0.000657733 15 1 0.000087281 0.000006341 0.000076601 16 1 0.000066464 0.000024157 0.000059081 17 6 0.000469863 0.000262708 0.000666249 18 1 0.000047905 0.000032389 0.000056190 19 1 0.000032608 0.000025734 0.000066983 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659199 RMS 0.000427509 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005851060 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 4.84654 # 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 2.751178 -1.161867 -0.489423 2 6 0 1.624146 -1.553543 0.136660 3 6 0 0.695219 -0.589546 0.750065 4 6 0 1.036965 0.851061 0.627660 5 6 0 2.281130 1.192661 -0.080480 6 6 0 3.089034 0.251016 -0.605140 7 1 0 3.444220 -1.878485 -0.928840 8 1 0 1.361076 -2.607035 0.229183 9 1 0 2.515260 2.254813 -0.162742 10 1 0 4.008958 0.505451 -1.128036 11 8 0 -1.648428 1.198956 -0.746545 12 16 0 -2.097453 -0.141612 -0.721343 13 8 0 -3.233633 -0.783758 -0.180131 14 6 0 0.248759 1.829223 1.107932 15 1 0 0.472198 2.880835 0.992613 16 1 0 -0.683196 1.656197 1.627340 17 6 0 -0.415322 -1.025144 1.373839 18 1 0 -1.098369 -0.384497 1.913086 19 1 0 -0.678478 -2.069839 1.457663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467965 1.472570 0.000000 4 C 2.870241 2.523486 1.485638 0.000000 5 C 2.435567 2.832034 2.526100 1.471768 0.000000 6 C 1.457318 2.439795 2.876365 2.467963 1.347098 7 H 1.089465 2.133904 3.469451 3.958281 3.391818 8 H 2.130091 1.089776 2.187452 3.496035 3.921745 9 H 3.440361 3.922665 3.498020 2.186461 1.090756 10 H 2.183984 3.395032 3.963225 3.469101 2.134250 11 O 4.999613 4.366468 3.306246 3.036578 3.985613 12 S 4.960235 4.071857 3.188213 3.553841 4.622011 13 O 6.004715 4.928585 4.042136 4.643616 5.859077 14 C 4.214293 3.778646 2.485525 1.344890 2.438866 15 H 4.871717 4.660832 3.485988 2.138255 2.696979 16 H 4.921087 4.224735 2.777229 2.146289 3.452354 17 C 3.676569 2.443204 1.346157 2.487179 3.782136 18 H 4.603842 3.454626 2.147468 2.781829 4.228800 19 H 4.046986 2.704383 2.139861 3.487593 4.665734 6 7 8 9 10 6 C 0.000000 7 H 2.183051 0.000000 8 H 3.442439 2.492246 0.000000 9 H 2.130760 4.305116 5.012316 0.000000 10 H 1.088310 2.457999 4.305914 2.494633 0.000000 11 O 4.833439 5.953061 4.949215 4.334969 5.712486 12 S 5.202626 5.811190 4.352383 5.228003 6.154051 13 O 6.420866 6.808283 4.960164 6.502537 7.417258 14 C 3.673216 5.301557 4.657234 2.633015 4.570670 15 H 4.039381 5.930938 5.611564 2.429167 4.759021 16 H 4.603067 6.005297 4.930420 3.713874 5.561711 17 C 4.222020 4.574558 2.639736 4.659132 5.308140 18 H 4.927442 5.562702 3.718074 4.932883 6.010426 19 H 4.882179 4.767457 2.440804 5.615006 5.940540 11 12 13 14 15 11 O 0.000000 12 S 1.413995 0.000000 13 O 2.600934 1.412858 0.000000 14 C 2.726837 3.568634 4.540246 0.000000 15 H 3.217210 4.321566 5.342074 1.081255 0.000000 16 H 2.603089 3.278498 3.965484 1.080862 1.799320 17 C 3.311072 2.828424 3.227379 2.942638 4.023642 18 H 3.143807 2.827963 3.016674 2.713592 3.738495 19 H 4.060094 3.237224 3.296240 4.023029 5.103871 16 17 18 19 16 H 0.000000 17 C 2.706586 0.000000 18 H 2.102011 1.080633 0.000000 19 H 3.729901 1.080586 1.795577 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7719611 0.6275193 0.5572275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0358358859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 -0.000061 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) = -0.108839955287E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-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 -0.000091410 -0.000085824 -0.000229933 2 6 -0.000005111 0.000044897 0.000001397 3 6 0.000306943 0.000129648 0.000312145 4 6 0.000501041 0.000093319 0.000368805 5 6 0.000483692 -0.000066421 0.000244174 6 6 0.000160532 -0.000128848 -0.000059877 7 1 -0.000035547 -0.000005891 -0.000039610 8 1 -0.000015455 0.000009666 -0.000005851 9 1 0.000059035 -0.000013910 0.000033875 10 1 0.000008034 -0.000019879 -0.000014676 11 8 -0.001238773 0.000180118 -0.000717085 12 16 -0.001532451 0.000100241 -0.001131025 13 8 0.000009563 -0.000747790 -0.000197359 14 6 0.000747467 0.000175755 0.000602468 15 1 0.000081127 0.000006023 0.000068716 16 1 0.000063351 0.000022957 0.000056148 17 6 0.000424804 0.000251018 0.000596427 18 1 0.000044837 0.000030305 0.000052413 19 1 0.000028320 0.000024619 0.000058847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532451 RMS 0.000395723 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006099062 at pt 95 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 5.11582 # 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 2.749720 -1.163353 -0.493106 2 6 0 1.624047 -1.552917 0.136611 3 6 0 0.699988 -0.587402 0.755176 4 6 0 1.045043 0.852692 0.633662 5 6 0 2.288913 1.191773 -0.076472 6 6 0 3.091889 0.248789 -0.606169 7 1 0 3.438654 -1.881017 -0.937191 8 1 0 1.358067 -2.605796 0.227886 9 1 0 2.526687 2.253295 -0.156200 10 1 0 4.011160 0.501459 -1.131096 11 8 0 -1.663696 1.201160 -0.755201 12 16 0 -2.106512 -0.140825 -0.728340 13 8 0 -3.233984 -0.793287 -0.182284 14 6 0 0.261022 1.832075 1.117813 15 1 0 0.487969 2.883234 1.005755 16 1 0 -0.671130 1.660409 1.637295 17 6 0 -0.408439 -1.021021 1.383562 18 1 0 -1.090176 -0.378376 1.921969 19 1 0 -0.673372 -2.065133 1.468576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468062 1.472660 0.000000 4 C 2.870534 2.523739 1.485833 0.000000 5 C 2.435681 2.832097 2.526219 1.471896 0.000000 6 C 1.457397 2.439759 2.876398 2.468087 1.347059 7 H 1.089442 2.133893 3.469559 3.958550 3.391870 8 H 2.130064 1.089785 2.187469 3.496252 3.921816 9 H 3.440455 3.922722 3.498142 2.186513 1.090744 10 H 2.184000 3.394974 3.963269 3.469234 2.134222 11 O 5.013767 4.380585 3.326739 3.063925 4.010471 12 S 4.968288 4.081570 3.205728 3.574132 4.639020 13 O 6.003189 4.927393 4.049365 4.656725 5.869757 14 C 4.214412 3.778726 2.485571 1.344724 2.438984 15 H 4.872060 4.661065 3.486124 2.138198 2.697342 16 H 4.920818 4.224376 2.776824 2.145912 3.452313 17 C 3.676426 2.443113 1.345921 2.487119 3.782044 18 H 4.603649 3.454571 2.147041 2.781084 4.228165 19 H 4.047093 2.704557 2.139800 3.487654 4.665805 6 7 8 9 10 6 C 0.000000 7 H 2.183094 0.000000 8 H 3.442447 2.492298 0.000000 9 H 2.130720 4.305133 5.012381 0.000000 10 H 1.088324 2.457957 4.305899 2.494597 0.000000 11 O 4.852299 5.963800 4.958873 4.361777 5.730172 12 S 5.214412 5.815561 4.358183 5.246493 6.164466 13 O 6.425128 6.802731 4.953824 6.516723 7.420830 14 C 3.673243 5.301645 4.657272 2.633206 4.570740 15 H 4.039678 5.931246 5.611739 2.429678 4.759397 16 H 4.602837 6.004998 4.929968 3.714050 5.561564 17 C 4.221817 4.574452 2.639630 4.659075 5.307947 18 H 4.926914 5.562646 3.718227 4.932158 6.009904 19 H 4.882211 4.767638 2.440978 5.615077 5.940583 11 12 13 14 15 11 O 0.000000 12 S 1.413411 0.000000 13 O 2.602279 1.412473 0.000000 14 C 2.758763 3.592469 4.560466 0.000000 15 H 3.249616 4.345497 5.364810 1.081202 0.000000 16 H 2.630614 3.301665 3.987445 1.080850 1.799348 17 C 3.329874 2.849267 3.238432 2.942611 4.023617 18 H 3.160870 2.848422 3.032482 2.712655 3.737391 19 H 4.073646 3.253196 3.301464 4.022978 5.103847 16 17 18 19 16 H 0.000000 17 C 2.706188 0.000000 18 H 2.100782 1.080574 0.000000 19 H 3.729361 1.080549 1.795672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7619717 0.6241105 0.5551284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6771354707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 -0.000060 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) = -0.110733314173E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=2.27D-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 -0.000083510 -0.000080369 -0.000204420 2 6 -0.000010510 0.000043912 -0.000001063 3 6 0.000282191 0.000123205 0.000283212 4 6 0.000467690 0.000088102 0.000339322 5 6 0.000452102 -0.000064732 0.000222439 6 6 0.000154111 -0.000123172 -0.000047680 7 1 -0.000032984 -0.000005299 -0.000035099 8 1 -0.000015269 0.000009699 -0.000005884 9 1 0.000055047 -0.000013614 0.000030628 10 1 0.000008167 -0.000018992 -0.000012408 11 8 -0.001175247 0.000171955 -0.000648165 12 16 -0.001418259 0.000084290 -0.001041364 13 8 0.000027887 -0.000696769 -0.000185828 14 6 0.000700374 0.000163793 0.000554016 15 1 0.000075568 0.000005595 0.000062007 16 1 0.000060412 0.000021703 0.000053269 17 6 0.000385447 0.000238906 0.000536167 18 1 0.000042063 0.000028273 0.000048888 19 1 0.000024721 0.000023511 0.000051963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418259 RMS 0.000367019 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006380813 at pt 95 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 5.38510 # 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 2.748288 -1.164856 -0.496632 2 6 0 1.623857 -1.552259 0.136523 3 6 0 0.704717 -0.585204 0.760180 4 6 0 1.053180 0.854324 0.639602 5 6 0 2.296736 1.190841 -0.072537 6 6 0 3.094835 0.246498 -0.607075 7 1 0 3.433133 -1.883590 -0.945235 8 1 0 1.354879 -2.604498 0.226496 9 1 0 2.538160 2.251706 -0.149835 10 1 0 4.013512 0.497362 -1.133934 11 8 0 -1.679280 1.203457 -0.763641 12 16 0 -2.115528 -0.140081 -0.735307 13 8 0 -3.234137 -0.802896 -0.184438 14 6 0 0.273384 1.834959 1.127624 15 1 0 0.503791 2.885632 1.018584 16 1 0 -0.658767 1.664726 1.647557 17 6 0 -0.401709 -1.016805 1.393008 18 1 0 -1.081916 -0.372222 1.930935 19 1 0 -0.668558 -2.060315 1.478990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468148 1.472740 0.000000 4 C 2.870802 2.523966 1.486003 0.000000 5 C 2.435788 2.832150 2.526317 1.472012 0.000000 6 C 1.457468 2.439722 2.876417 2.468200 1.347025 7 H 1.089420 2.133884 3.469654 3.958795 3.391920 8 H 2.130040 1.089794 2.187482 3.496445 3.921876 9 H 3.440541 3.922768 3.498242 2.186562 1.090732 10 H 2.184014 3.394917 3.963299 3.469354 2.134197 11 O 5.028276 4.394882 3.347355 3.091492 4.035652 12 S 4.976327 4.091129 3.223104 3.594430 4.656038 13 O 6.001491 4.925919 4.056386 4.669744 5.880312 14 C 4.214528 3.778797 2.485609 1.344578 2.439104 15 H 4.872382 4.661273 3.486237 2.138146 2.697687 16 H 4.920580 4.224049 2.776457 2.145574 3.452288 17 C 3.676294 2.443028 1.345708 2.487056 3.781948 18 H 4.603456 3.454506 2.146645 2.780394 4.227571 19 H 4.047192 2.704719 2.139749 3.487703 4.665857 6 7 8 9 10 6 C 0.000000 7 H 2.183134 0.000000 8 H 3.442451 2.492349 0.000000 9 H 2.130684 4.305150 5.012434 0.000000 10 H 1.088339 2.457922 4.305884 2.494562 0.000000 11 O 4.871597 5.974915 4.968603 4.388893 5.748354 12 S 5.226258 5.819925 4.363730 5.265001 6.174980 13 O 6.429288 6.797000 4.947091 6.530789 7.424327 14 C 3.673278 5.301732 4.657299 2.633398 4.570817 15 H 4.039964 5.931535 5.611888 2.430169 4.759760 16 H 4.602637 6.004728 4.929549 3.714230 5.561441 17 C 4.221622 4.574354 2.639531 4.659008 5.307760 18 H 4.926414 5.562576 3.718351 4.931485 6.009408 19 H 4.882231 4.767805 2.441141 5.615126 5.940612 11 12 13 14 15 11 O 0.000000 12 S 1.412873 0.000000 13 O 2.603557 1.412114 0.000000 14 C 2.790802 3.616379 4.580665 0.000000 15 H 3.282047 4.369429 5.387449 1.081153 0.000000 16 H 2.658588 3.325285 4.009725 1.080841 1.799378 17 C 3.348565 2.869764 3.249114 2.942573 4.023573 18 H 3.178104 2.868987 3.048334 2.711788 3.736371 19 H 4.086950 3.268659 3.306100 4.022918 5.103800 16 17 18 19 16 H 0.000000 17 C 2.705823 0.000000 18 H 2.099646 1.080524 0.000000 19 H 3.728866 1.080516 1.795766 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7521985 0.6207307 0.5530192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3221946792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 -0.000059 0.000069 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) = -0.112491100025E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-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 -0.000076170 -0.000075275 -0.000181521 2 6 -0.000014516 0.000042629 -0.000002371 3 6 0.000259748 0.000116563 0.000257801 4 6 0.000436284 0.000082980 0.000312595 5 6 0.000421689 -0.000062868 0.000202039 6 6 0.000147062 -0.000117556 -0.000037963 7 1 -0.000030556 -0.000004774 -0.000031073 8 1 -0.000014924 0.000009679 -0.000005768 9 1 0.000051204 -0.000013231 0.000027571 10 1 0.000008116 -0.000018107 -0.000010553 11 8 -0.001114440 0.000163704 -0.000586832 12 16 -0.001315299 0.000072244 -0.000962210 13 8 0.000044832 -0.000648716 -0.000175215 14 6 0.000656547 0.000152009 0.000510882 15 1 0.000070462 0.000005104 0.000056192 16 1 0.000057585 0.000020406 0.000050398 17 6 0.000351109 0.000226507 0.000484254 18 1 0.000039552 0.000026291 0.000045618 19 1 0.000021714 0.000022410 0.000046155 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315299 RMS 0.000341015 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006706982 at pt 95 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 5.65438 # 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 2.746882 -1.166377 -0.500002 2 6 0 1.623590 -1.551576 0.136414 3 6 0 0.709409 -0.582964 0.765090 4 6 0 1.061358 0.855950 0.645480 5 6 0 2.304576 1.189868 -0.068690 6 6 0 3.097852 0.244150 -0.607879 7 1 0 3.427668 -1.886195 -0.952973 8 1 0 1.351540 -2.603148 0.225046 9 1 0 2.549637 2.250052 -0.143672 10 1 0 4.015984 0.493174 -1.136586 11 8 0 -1.695154 1.205846 -0.771870 12 16 0 -2.124507 -0.139364 -0.742262 13 8 0 -3.234080 -0.812567 -0.186593 14 6 0 0.285829 1.837858 1.137371 15 1 0 0.519649 2.888017 1.031133 16 1 0 -0.646143 1.669117 1.658097 17 6 0 -0.395112 -1.012516 1.402219 18 1 0 -1.073591 -0.366051 1.939982 19 1 0 -0.663996 -2.055410 1.488975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468223 1.472810 0.000000 4 C 2.871050 2.524170 1.486153 0.000000 5 C 2.435888 2.832194 2.526397 1.472118 0.000000 6 C 1.457533 2.439683 2.876425 2.468303 1.346994 7 H 1.089399 2.133876 3.469738 3.959019 3.391969 8 H 2.130020 1.089803 2.187492 3.496617 3.921929 9 H 3.440620 3.922804 3.498324 2.186608 1.090719 10 H 2.184025 3.394861 3.963318 3.469465 2.134175 11 O 5.043118 4.409356 3.368086 3.119241 4.061103 12 S 4.984363 4.100567 3.240365 3.614721 4.673043 13 O 5.999609 4.924168 4.063191 4.682636 5.890701 14 C 4.214641 3.778860 2.485638 1.344450 2.439225 15 H 4.872684 4.661459 3.486331 2.138100 2.698016 16 H 4.920370 4.223751 2.776122 2.145272 3.452277 17 C 3.676173 2.442950 1.345516 2.486991 3.781849 18 H 4.603267 3.454434 2.146279 2.779754 4.227016 19 H 4.047283 2.704869 2.139707 3.487742 4.665894 6 7 8 9 10 6 C 0.000000 7 H 2.183171 0.000000 8 H 3.442451 2.492399 0.000000 9 H 2.130651 4.305165 5.012478 0.000000 10 H 1.088352 2.457891 4.305869 2.494529 0.000000 11 O 4.891284 5.986386 4.978415 4.416248 5.766976 12 S 5.238146 5.824299 4.369075 5.283487 6.185566 13 O 6.433311 6.791089 4.939993 6.544682 7.427710 14 C 3.673320 5.301817 4.657318 2.633591 4.570899 15 H 4.040239 5.931808 5.612015 2.430641 4.760110 16 H 4.602464 6.004487 4.929160 3.714413 5.561342 17 C 4.221433 4.574263 2.639439 4.658935 5.307580 18 H 4.925940 5.562495 3.718450 4.930861 6.008937 19 H 4.882240 4.767961 2.441294 5.615156 5.940628 11 12 13 14 15 11 O 0.000000 12 S 1.412377 0.000000 13 O 2.604771 1.411780 0.000000 14 C 2.822930 3.640350 4.600804 0.000000 15 H 3.314494 4.393350 5.409960 1.081107 0.000000 16 H 2.686965 3.349311 4.032252 1.080833 1.799409 17 C 3.367180 2.889983 3.259455 2.942526 4.023513 18 H 3.195519 2.889679 3.064215 2.710982 3.735423 19 H 4.100060 3.283708 3.310214 4.022851 5.103735 16 17 18 19 16 H 0.000000 17 C 2.705485 0.000000 18 H 2.098591 1.080482 0.000000 19 H 3.728408 1.080487 1.795859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426228 0.6173815 0.5509034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9710744468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 -0.000058 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114125370656E-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-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 -0.000069544 -0.000070530 -0.000161204 2 6 -0.000017178 0.000041078 -0.000002534 3 6 0.000239579 0.000109749 0.000235746 4 6 0.000406776 0.000077872 0.000288424 5 6 0.000392597 -0.000060928 0.000183112 6 6 0.000139395 -0.000111950 -0.000030491 7 1 -0.000028307 -0.000004293 -0.000027512 8 1 -0.000014428 0.000009597 -0.000005498 9 1 0.000047534 -0.000012793 0.000024745 10 1 0.000007887 -0.000017221 -0.000009071 11 8 -0.001056038 0.000155550 -0.000531681 12 16 -0.001222356 0.000063485 -0.000892347 13 8 0.000060544 -0.000603320 -0.000165625 14 6 0.000615300 0.000140463 0.000471861 15 1 0.000065709 0.000004582 0.000051059 16 1 0.000054821 0.000019088 0.000047497 17 6 0.000321213 0.000213901 0.000439646 18 1 0.000037276 0.000024365 0.000042609 19 1 0.000019221 0.000021306 0.000041264 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222356 RMS 0.000317361 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 = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007087895 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 5.92366 # 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 2.745504 -1.167912 -0.503222 2 6 0 1.623262 -1.550873 0.136305 3 6 0 0.714068 -0.580697 0.769926 4 6 0 1.069564 0.857563 0.651299 5 6 0 2.312410 1.188854 -0.064940 6 6 0 3.100919 0.241749 -0.608603 7 1 0 3.422261 -1.888827 -0.960416 8 1 0 1.348086 -2.601755 0.223575 9 1 0 2.561084 2.248338 -0.137726 10 1 0 4.018541 0.488906 -1.139097 11 8 0 -1.711290 1.208322 -0.779886 12 16 0 -2.133453 -0.138657 -0.749224 13 8 0 -3.233799 -0.822288 -0.188750 14 6 0 0.298335 1.840758 1.147053 15 1 0 0.535522 2.890378 1.043417 16 1 0 -0.633297 1.673556 1.668870 17 6 0 -0.388621 -1.008177 1.411239 18 1 0 -1.065199 -0.359882 1.949122 19 1 0 -0.659642 -2.050440 1.498603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468291 1.472872 0.000000 4 C 2.871279 2.524354 1.486284 0.000000 5 C 2.435982 2.832231 2.526462 1.472216 0.000000 6 C 1.457591 2.439642 2.876424 2.468397 1.346968 7 H 1.089378 2.133871 3.469812 3.959225 3.392015 8 H 2.130003 1.089811 2.187499 3.496770 3.921973 9 H 3.440692 3.922832 3.498390 2.186652 1.090707 10 H 2.184035 3.394806 3.963327 3.469566 2.134156 11 O 5.058265 4.424003 3.388933 3.147137 4.086771 12 S 4.992405 4.109918 3.257544 3.635002 4.690014 13 O 5.997533 4.922147 4.069776 4.695371 5.900886 14 C 4.214753 3.778916 2.485659 1.344336 2.439346 15 H 4.872969 4.661625 3.486407 2.138059 2.698328 16 H 4.920185 4.223477 2.775815 2.145001 3.452278 17 C 3.676059 2.442877 1.345341 2.486925 3.781748 18 H 4.603082 3.454358 2.145939 2.779160 4.226497 19 H 4.047366 2.705009 2.139671 3.487772 4.665917 6 7 8 9 10 6 C 0.000000 7 H 2.183206 0.000000 8 H 3.442449 2.492449 0.000000 9 H 2.130621 4.305180 5.012514 0.000000 10 H 1.088366 2.457864 4.305855 2.494498 0.000000 11 O 4.911310 5.998189 4.988326 4.443780 5.785979 12 S 5.250061 5.828692 4.374277 5.301920 6.196198 13 O 6.437165 6.784991 4.932563 6.558354 7.430936 14 C 3.673368 5.301900 4.657328 2.633783 4.570986 15 H 4.040503 5.932066 5.612123 2.431094 4.760447 16 H 4.602317 6.004271 4.928797 3.714597 5.561264 17 C 4.221251 4.574178 2.639353 4.658856 5.307404 18 H 4.925490 5.562408 3.718528 4.930281 6.008490 19 H 4.882239 4.768104 2.441437 5.615170 5.940634 11 12 13 14 15 11 O 0.000000 12 S 1.411919 0.000000 13 O 2.605926 1.411468 0.000000 14 C 2.855111 3.664361 4.620838 0.000000 15 H 3.346926 4.417244 5.432302 1.081065 0.000000 16 H 2.715680 3.373688 4.054948 1.080826 1.799440 17 C 3.385757 2.910001 3.269489 2.942470 4.023439 18 H 3.213126 2.910529 3.080120 2.710231 3.734541 19 H 4.113029 3.298448 3.313880 4.022776 5.103655 16 17 18 19 16 H 0.000000 17 C 2.705168 0.000000 18 H 2.097606 1.080446 0.000000 19 H 3.727980 1.080462 1.795949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332244 0.6140637 0.5487842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6238022081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 -0.000057 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115646528365E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-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 -0.000063668 -0.000066100 -0.000143310 2 6 -0.000018621 0.000039281 -0.000001674 3 6 0.000221541 0.000102777 0.000216766 4 6 0.000379074 0.000072749 0.000266532 5 6 0.000364905 -0.000058975 0.000165679 6 6 0.000131185 -0.000106360 -0.000024960 7 1 -0.000026252 -0.000003842 -0.000024381 8 1 -0.000013802 0.000009446 -0.000005086 9 1 0.000044049 -0.000012327 0.000022160 10 1 0.000007505 -0.000016333 -0.000007909 11 8 -0.000999827 0.000147598 -0.000481523 12 16 -0.001138295 0.000057531 -0.000830654 13 8 0.000075120 -0.000560336 -0.000157114 14 6 0.000576100 0.000129221 0.000435982 15 1 0.000061227 0.000004056 0.000046450 16 1 0.000052082 0.000017767 0.000044556 17 6 0.000295284 0.000201156 0.000401444 18 1 0.000035219 0.000022496 0.000039872 19 1 0.000017174 0.000020193 0.000037168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138295 RMS 0.000295753 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 = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007542275 at pt 95 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 6.19295 # 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 2.744149 -1.169462 -0.506300 2 6 0 1.622890 -1.550159 0.136217 3 6 0 0.718705 -0.578415 0.774713 4 6 0 1.077786 0.859153 0.657063 5 6 0 2.320220 1.187801 -0.061291 6 6 0 3.104013 0.239303 -0.609269 7 1 0 3.416910 -1.891480 -0.967585 8 1 0 1.344551 -2.600329 0.222123 9 1 0 2.572473 2.246566 -0.132003 10 1 0 4.021146 0.484573 -1.141508 11 8 0 -1.727665 1.210887 -0.787680 12 16 0 -2.142376 -0.137943 -0.756215 13 8 0 -3.233281 -0.832043 -0.190912 14 6 0 0.310876 1.843643 1.156659 15 1 0 0.551379 2.892702 1.055437 16 1 0 -0.620274 1.678017 1.679825 17 6 0 -0.382207 -1.003809 1.420118 18 1 0 -1.056732 -0.353733 1.958370 19 1 0 -0.655447 -2.045430 1.507953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468351 1.472927 0.000000 4 C 2.871490 2.524520 1.486399 0.000000 5 C 2.436070 2.832262 2.526514 1.472306 0.000000 6 C 1.457643 2.439601 2.876416 2.468483 1.346945 7 H 1.089358 2.133867 3.469878 3.959414 3.392060 8 H 2.129989 1.089820 2.187504 3.496905 3.922012 9 H 3.440758 3.922853 3.498444 2.186694 1.090695 10 H 2.184042 3.394753 3.963327 3.469659 2.134139 11 O 5.073692 4.438826 3.409897 3.175147 4.112608 12 S 5.000461 4.119225 3.274681 3.655270 4.706940 13 O 5.995247 4.919868 4.076144 4.707920 5.910833 14 C 4.214861 3.778965 2.485673 1.344235 2.439466 15 H 4.873237 4.661772 3.486468 2.138021 2.698624 16 H 4.920022 4.223225 2.775532 2.144758 3.452289 17 C 3.675953 2.442809 1.345182 2.486858 3.781646 18 H 4.602902 3.454280 2.145624 2.778608 4.226010 19 H 4.047442 2.705138 2.139642 3.487794 4.665930 6 7 8 9 10 6 C 0.000000 7 H 2.183239 0.000000 8 H 3.442445 2.492497 0.000000 9 H 2.130592 4.305194 5.012543 0.000000 10 H 1.088379 2.457840 4.305841 2.494469 0.000000 11 O 4.931624 6.010299 4.998358 4.471435 5.805304 12 S 5.261987 5.833115 4.379401 5.320275 6.206849 13 O 6.440815 6.778692 4.924833 6.571764 7.433964 14 C 3.673421 5.301981 4.657331 2.633974 4.571077 15 H 4.040757 5.932309 5.612212 2.431528 4.760771 16 H 4.602191 6.004077 4.928456 3.714781 5.561205 17 C 4.221075 4.574099 2.639273 4.658772 5.307234 18 H 4.925065 5.562315 3.718590 4.929741 6.008065 19 H 4.882231 4.768237 2.441570 5.615172 5.940630 11 12 13 14 15 11 O 0.000000 12 S 1.411495 0.000000 13 O 2.607024 1.411176 0.000000 14 C 2.887297 3.688389 4.640721 0.000000 15 H 3.379293 4.441082 5.454426 1.081024 0.000000 16 H 2.744650 3.398352 4.077728 1.080821 1.799469 17 C 3.404337 2.929905 3.279260 2.942407 4.023354 18 H 3.230941 2.931580 3.096056 2.709530 3.733718 19 H 4.125916 3.312993 3.317180 4.022695 5.103562 16 17 18 19 16 H 0.000000 17 C 2.704869 0.000000 18 H 2.096686 1.080416 0.000000 19 H 3.727578 1.080439 1.796035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7239822 0.6107781 0.5466647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2803719895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117063587757E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-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 -0.000058506 -0.000061981 -0.000127595 2 6 -0.000019018 0.000037267 0.000000017 3 6 0.000205466 0.000095664 0.000200552 4 6 0.000353056 0.000067579 0.000246575 5 6 0.000338644 -0.000057067 0.000149706 6 6 0.000122571 -0.000100777 -0.000021030 7 1 -0.000024394 -0.000003409 -0.000021637 8 1 -0.000013072 0.000009227 -0.000004562 9 1 0.000040754 -0.000011847 0.000019812 10 1 0.000006998 -0.000015445 -0.000007014 11 8 -0.000945646 0.000139990 -0.000435407 12 16 -0.001062208 0.000053884 -0.000776052 13 8 0.000088689 -0.000519549 -0.000149745 14 6 0.000538559 0.000118369 0.000402515 15 1 0.000056962 0.000003552 0.000042240 16 1 0.000049340 0.000016458 0.000041578 17 6 0.000272914 0.000188336 0.000368885 18 1 0.000033366 0.000020680 0.000037402 19 1 0.000015524 0.000019069 0.000033760 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062208 RMS 0.000275939 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008075769 at pt 95 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 6.46223 # 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 2.742814 -1.171025 -0.509248 2 6 0 1.622491 -1.549442 0.136173 3 6 0 0.723331 -0.576134 0.779478 4 6 0 1.086013 0.860711 0.662775 5 6 0 2.327988 1.186709 -0.057747 6 6 0 3.107113 0.236816 -0.609902 7 1 0 3.411610 -1.894148 -0.974506 8 1 0 1.340973 -2.598882 0.220731 9 1 0 2.583780 2.244741 -0.126504 10 1 0 4.023765 0.480185 -1.143863 11 8 0 -1.744253 1.213542 -0.795239 12 16 0 -2.151284 -0.137202 -0.763259 13 8 0 -3.232514 -0.841821 -0.193087 14 6 0 0.323424 1.846500 1.166170 15 1 0 0.567182 2.894981 1.067178 16 1 0 -0.607124 1.682476 1.690899 17 6 0 -0.375839 -0.999437 1.428911 18 1 0 -1.048173 -0.347626 1.967755 19 1 0 -0.651359 -2.040405 1.517108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468405 1.472976 0.000000 4 C 2.871685 2.524669 1.486500 0.000000 5 C 2.436153 2.832287 2.526556 1.472388 0.000000 6 C 1.457691 2.439559 2.876401 2.468561 1.346924 7 H 1.089339 2.133864 3.469937 3.959588 3.392103 8 H 2.129977 1.089828 2.187508 3.497026 3.922046 9 H 3.440820 3.922869 3.498486 2.186733 1.090683 10 H 2.184048 3.394701 3.963322 3.469744 2.134124 11 O 5.089373 4.453826 3.430983 3.203232 4.138570 12 S 5.008544 4.128532 3.291825 3.675527 4.723809 13 O 5.992736 4.917338 4.082302 4.720254 5.920510 14 C 4.214965 3.779007 2.485681 1.344146 2.439585 15 H 4.873489 4.661903 3.486515 2.137985 2.698905 16 H 4.919878 4.222990 2.775268 2.144540 3.452308 17 C 3.675854 2.442744 1.345036 2.486790 3.781543 18 H 4.602729 3.454201 2.145331 2.778094 4.225555 19 H 4.047511 2.705258 2.139617 3.487810 4.665934 6 7 8 9 10 6 C 0.000000 7 H 2.183269 0.000000 8 H 3.442439 2.492544 0.000000 9 H 2.130566 4.305208 5.012566 0.000000 10 H 1.088391 2.457819 4.305827 2.494441 0.000000 11 O 4.952181 6.022690 5.008531 4.499160 5.824893 12 S 5.273912 5.837574 4.384514 5.338533 6.217496 13 O 6.444228 6.772178 4.916838 6.584875 7.436752 14 C 3.673478 5.302060 4.657325 2.634162 4.571170 15 H 4.041000 5.932537 5.612286 2.431944 4.761083 16 H 4.602083 6.003902 4.928133 3.714964 5.561161 17 C 4.220904 4.574023 2.639198 4.658685 5.307068 18 H 4.924662 5.562221 3.718638 4.929236 6.007662 19 H 4.882214 4.768359 2.441695 5.615163 5.940617 11 12 13 14 15 11 O 0.000000 12 S 1.411101 0.000000 13 O 2.608069 1.410901 0.000000 14 C 2.919426 3.712404 4.660402 0.000000 15 H 3.411534 4.464828 5.476280 1.080986 0.000000 16 H 2.773777 3.423236 4.100506 1.080816 1.799497 17 C 3.422963 2.949790 3.288817 2.942338 4.023261 18 H 3.248986 2.952891 3.112043 2.708876 3.732950 19 H 4.138784 3.327466 3.320201 4.022609 5.103460 16 17 18 19 16 H 0.000000 17 C 2.704586 0.000000 18 H 2.095827 1.080390 0.000000 19 H 3.727197 1.080418 1.796119 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7148752 0.6075250 0.5445474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9407493477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118384453290E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-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 -0.000053984 -0.000058161 -0.000113820 2 6 -0.000018551 0.000035066 0.000002333 3 6 0.000191156 0.000088426 0.000186747 4 6 0.000328599 0.000062367 0.000228250 5 6 0.000313802 -0.000055230 0.000135098 6 6 0.000113733 -0.000095242 -0.000018349 7 1 -0.000022723 -0.000002990 -0.000019233 8 1 -0.000012265 0.000008942 -0.000003955 9 1 0.000037648 -0.000011367 0.000017690 10 1 0.000006401 -0.000014563 -0.000006326 11 8 -0.000893447 0.000132823 -0.000392596 12 16 -0.000993263 0.000052135 -0.000727599 13 8 0.000101324 -0.000480808 -0.000143524 14 6 0.000502414 0.000107980 0.000370923 15 1 0.000052876 0.000003086 0.000038343 16 1 0.000046582 0.000015179 0.000038574 17 6 0.000253760 0.000175502 0.000341285 18 1 0.000031716 0.000018922 0.000035205 19 1 0.000014222 0.000017930 0.000030952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993263 RMS 0.000257715 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008699576 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 6.73152 # 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 2.741496 -1.172601 -0.512075 2 6 0 1.622083 -1.548730 0.136192 3 6 0 0.727961 -0.573868 0.784249 4 6 0 1.094233 0.862229 0.668435 5 6 0 2.335700 1.185576 -0.054308 6 6 0 3.110200 0.234294 -0.610519 7 1 0 3.406354 -1.896826 -0.981204 8 1 0 1.337385 -2.597426 0.219436 9 1 0 2.594982 2.242864 -0.121225 10 1 0 4.026369 0.475756 -1.146197 11 8 0 -1.761031 1.216291 -0.802542 12 16 0 -2.160189 -0.136415 -0.770378 13 8 0 -3.231485 -0.851611 -0.195285 14 6 0 0.335944 1.849315 1.175560 15 1 0 0.582887 2.897204 1.078613 16 1 0 -0.593902 1.686910 1.702023 17 6 0 -0.369478 -0.995083 1.437678 18 1 0 -1.039501 -0.341585 1.977313 19 1 0 -0.647318 -2.035391 1.526155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468454 1.473020 0.000000 4 C 2.871866 2.524804 1.486588 0.000000 5 C 2.436231 2.832309 2.526588 1.472464 0.000000 6 C 1.457734 2.439518 2.876381 2.468633 1.346907 7 H 1.089321 2.133862 3.469990 3.959747 3.392144 8 H 2.129967 1.089837 2.187509 3.497132 3.922075 9 H 3.440877 3.922880 3.498519 2.186770 1.090671 10 H 2.184053 3.394651 3.963310 3.469823 2.134110 11 O 5.105284 4.469007 3.452195 3.231357 4.164613 12 S 5.016664 4.137884 3.309024 3.695773 4.740615 13 O 5.989983 4.914568 4.088256 4.732346 5.929887 14 C 4.215065 3.779041 2.485682 1.344067 2.439703 15 H 4.873725 4.662018 3.486551 2.137953 2.699172 16 H 4.919748 4.222770 2.775022 2.144342 3.452333 17 C 3.675760 2.442684 1.344902 2.486723 3.781439 18 H 4.602563 3.454122 2.145059 2.777616 4.225126 19 H 4.047574 2.705369 2.139595 3.487820 4.665929 6 7 8 9 10 6 C 0.000000 7 H 2.183298 0.000000 8 H 3.442431 2.492591 0.000000 9 H 2.130542 4.305220 5.012585 0.000000 10 H 1.088402 2.457801 4.305813 2.494415 0.000000 11 O 4.972935 6.035336 5.018869 4.526908 5.844697 12 S 5.285828 5.842080 4.389684 5.356680 6.228120 13 O 6.447370 6.765431 4.908608 6.597650 7.439259 14 C 3.673536 5.302134 4.657312 2.634348 4.571264 15 H 4.041233 5.932751 5.612344 2.432344 4.761381 16 H 4.601990 6.003742 4.927826 3.715145 5.561129 17 C 4.220739 4.573952 2.639128 4.658595 5.306905 18 H 4.924280 5.562125 3.718674 4.928764 6.007279 19 H 4.882191 4.768471 2.441812 5.615144 5.940596 11 12 13 14 15 11 O 0.000000 12 S 1.410735 0.000000 13 O 2.609064 1.410643 0.000000 14 C 2.951425 3.736371 4.679825 0.000000 15 H 3.443569 4.488438 5.497805 1.080949 0.000000 16 H 2.802948 3.448266 4.123192 1.080811 1.799523 17 C 3.441682 2.969759 3.298217 2.942265 4.023161 18 H 3.267289 2.974532 3.128114 2.708265 3.732232 19 H 4.151701 3.341998 3.323042 4.022519 5.103351 16 17 18 19 16 H 0.000000 17 C 2.704317 0.000000 18 H 2.095026 1.080369 0.000000 19 H 3.726836 1.080400 1.796199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7058828 0.6043045 0.5424347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6048779721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119616185515E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-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 -0.000050012 -0.000054631 -0.000101738 2 6 -0.000017400 0.000032702 0.000005074 3 6 0.000178411 0.000081102 0.000175020 4 6 0.000305600 0.000057115 0.000211298 5 6 0.000290364 -0.000053486 0.000121754 6 6 0.000104856 -0.000089796 -0.000016605 7 1 -0.000021221 -0.000002583 -0.000017119 8 1 -0.000011409 0.000008602 -0.000003295 9 1 0.000034727 -0.000010893 0.000015781 10 1 0.000005748 -0.000013690 -0.000005797 11 8 -0.000843244 0.000126156 -0.000352586 12 16 -0.000930805 0.000051956 -0.000684410 13 8 0.000113119 -0.000444014 -0.000138467 14 6 0.000467493 0.000098122 0.000340829 15 1 0.000048949 0.000002671 0.000034701 16 1 0.000043803 0.000013945 0.000035570 17 6 0.000237532 0.000162726 0.000318050 18 1 0.000030257 0.000017221 0.000033270 19 1 0.000013230 0.000016775 0.000028670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930805 RMS 0.000240927 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009423848 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 7.00080 # 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 2.740191 -1.174191 -0.514794 2 6 0 1.621684 -1.548034 0.136295 3 6 0 0.732608 -0.571634 0.789053 4 6 0 1.102433 0.863697 0.674043 5 6 0 2.343340 1.184403 -0.050977 6 6 0 3.113256 0.231741 -0.611138 7 1 0 3.401137 -1.899509 -0.987704 8 1 0 1.333820 -2.595973 0.218270 9 1 0 2.606062 2.240937 -0.116165 10 1 0 4.028929 0.471295 -1.148540 11 8 0 -1.777978 1.219139 -0.809565 12 16 0 -2.169102 -0.135561 -0.777598 13 8 0 -3.230179 -0.861404 -0.197517 14 6 0 0.348399 1.852076 1.184793 15 1 0 0.598446 2.899362 1.089705 16 1 0 -0.580666 1.691299 1.713124 17 6 0 -0.363084 -0.990774 1.446480 18 1 0 -1.030687 -0.335634 1.987088 19 1 0 -0.643263 -2.030418 1.535186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468498 1.473060 0.000000 4 C 2.872033 2.524924 1.486665 0.000000 5 C 2.436305 2.832326 2.526613 1.472534 0.000000 6 C 1.457774 2.439476 2.876357 2.468697 1.346891 7 H 1.089302 2.133861 3.470038 3.959893 3.392183 8 H 2.129959 1.089845 2.187509 3.497226 3.922100 9 H 3.440929 3.922886 3.498543 2.186805 1.090659 10 H 2.184057 3.394602 3.963294 3.469894 2.134099 11 O 5.121403 4.484373 3.473542 3.259478 4.190695 12 S 5.024836 4.147329 3.326330 3.716008 4.757353 13 O 5.986971 4.911565 4.094016 4.744167 5.938932 14 C 4.215158 3.779068 2.485678 1.343997 2.439817 15 H 4.873944 4.662118 3.486576 2.137923 2.699426 16 H 4.919628 4.222560 2.774791 2.144163 3.452362 17 C 3.675670 2.442627 1.344779 2.486657 3.781336 18 H 4.602403 3.454044 2.144806 2.777172 4.224722 19 H 4.047630 2.705472 2.139577 3.487825 4.665918 6 7 8 9 10 6 C 0.000000 7 H 2.183324 0.000000 8 H 3.442423 2.492636 0.000000 9 H 2.130520 4.305231 5.012599 0.000000 10 H 1.088413 2.457784 4.305800 2.494390 0.000000 11 O 4.993846 6.048218 5.029396 4.554632 5.864669 12 S 5.297728 5.846642 4.394980 5.374702 6.238706 13 O 6.450211 6.758433 4.900174 6.610056 7.441450 14 C 3.673594 5.302202 4.657291 2.634530 4.571357 15 H 4.041453 5.932948 5.612387 2.432728 4.761666 16 H 4.601908 6.003593 4.927530 3.715323 5.561105 17 C 4.220577 4.573884 2.639062 4.658502 5.306746 18 H 4.923917 5.562028 3.718702 4.928319 6.006914 19 H 4.882162 4.768573 2.441921 5.615118 5.940567 11 12 13 14 15 11 O 0.000000 12 S 1.410394 0.000000 13 O 2.610010 1.410400 0.000000 14 C 2.983211 3.760251 4.698933 0.000000 15 H 3.475308 4.511862 5.518937 1.080914 0.000000 16 H 2.832039 3.473361 4.145692 1.080806 1.799547 17 C 3.460546 2.989918 3.307521 2.942190 4.023057 18 H 3.285884 2.996583 3.144312 2.707698 3.731565 19 H 4.164740 3.356730 3.325807 4.022428 5.103237 16 17 18 19 16 H 0.000000 17 C 2.704064 0.000000 18 H 2.094287 1.080352 0.000000 19 H 3.726495 1.080384 1.796275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6969854 0.6011166 0.5403285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2726903152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000486 0.000121 0.000392 Rot= 1.000000 -0.000019 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120765240240E-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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.49D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046494 -0.000051387 -0.000091111 2 6 -0.000015735 0.000030213 0.000008061 3 6 0.000167045 0.000073722 0.000165069 4 6 0.000283975 0.000051844 0.000195485 5 6 0.000268311 -0.000051842 0.000109581 6 6 0.000096118 -0.000084494 -0.000015520 7 1 -0.000019872 -0.000002190 -0.000015261 8 1 -0.000010531 0.000008213 -0.000002618 9 1 0.000031986 -0.000010429 0.000014060 10 1 0.000005068 -0.000012838 -0.000005381 11 8 -0.000795126 0.000120036 -0.000315039 12 16 -0.000874272 0.000053026 -0.000645735 13 8 0.000124157 -0.000409084 -0.000134550 14 6 0.000433719 0.000088855 0.000312019 15 1 0.000045166 0.000002319 0.000031268 16 1 0.000041011 0.000012766 0.000032595 17 6 0.000223969 0.000150086 0.000298649 18 1 0.000028992 0.000015580 0.000031587 19 1 0.000012511 0.000015605 0.000026843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874272 RMS 0.000225458 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010259211 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 7.27009 # 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 2.738897 -1.175795 -0.517413 2 6 0 1.621309 -1.547364 0.136497 3 6 0 0.737289 -0.569448 0.793916 4 6 0 1.110599 0.865105 0.679594 5 6 0 2.350895 1.183187 -0.047754 6 6 0 3.116266 0.229160 -0.611773 7 1 0 3.395953 -1.902193 -0.994031 8 1 0 1.330309 -2.594538 0.217263 9 1 0 2.616998 2.238961 -0.111319 10 1 0 4.031423 0.466813 -1.150915 11 8 0 -1.795073 1.222096 -0.816278 12 16 0 -2.178035 -0.134617 -0.784939 13 8 0 -3.228583 -0.871189 -0.199799 14 6 0 0.360747 1.854771 1.193832 15 1 0 0.613801 2.901450 1.100405 16 1 0 -0.567476 1.695626 1.724121 17 6 0 -0.356613 -0.986536 1.455383 18 1 0 -1.021694 -0.329801 1.997134 19 1 0 -0.639126 -2.025515 1.544296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468538 1.473095 0.000000 4 C 2.872186 2.525031 1.486732 0.000000 5 C 2.436375 2.832340 2.526631 1.472598 0.000000 6 C 1.457810 2.439434 2.876330 2.468756 1.346877 7 H 1.089284 2.133860 3.470081 3.960025 3.392219 8 H 2.129953 1.089853 2.187508 3.497307 3.922121 9 H 3.440978 3.922890 3.498560 2.186838 1.090647 10 H 2.184059 3.394553 3.963273 3.469959 2.134088 11 O 5.137713 4.499928 3.495027 3.287553 4.216775 12 S 5.033075 4.156911 3.343796 3.736230 4.774019 13 O 5.983685 4.908335 4.099592 4.755686 5.947617 14 C 4.215245 3.779086 2.485670 1.343934 2.439928 15 H 4.874146 4.662203 3.486592 2.137895 2.699666 16 H 4.919516 4.222359 2.774573 2.144000 3.452394 17 C 3.675585 2.442573 1.344664 2.486591 3.781233 18 H 4.602249 3.453968 2.144571 2.776758 4.224341 19 H 4.047679 2.705566 2.139560 3.487826 4.665899 6 7 8 9 10 6 C 0.000000 7 H 2.183348 0.000000 8 H 3.442414 2.492681 0.000000 9 H 2.130499 4.305242 5.012609 0.000000 10 H 1.088424 2.457768 4.305787 2.494367 0.000000 11 O 5.014878 6.061314 5.040131 4.582286 5.884768 12 S 5.309608 5.851272 4.400466 5.392585 6.249242 13 O 6.452720 6.751167 4.891561 6.622060 7.443290 14 C 3.673651 5.302263 4.657262 2.634708 4.571447 15 H 4.041661 5.933129 5.612416 2.433098 4.761937 16 H 4.601835 6.003451 4.927243 3.715498 5.561087 17 C 4.220420 4.573818 2.639000 4.658406 5.306589 18 H 4.923571 5.561932 3.718722 4.927899 6.006564 19 H 4.882127 4.768665 2.442023 5.615083 5.940530 11 12 13 14 15 11 O 0.000000 12 S 1.410076 0.000000 13 O 2.610908 1.410170 0.000000 14 C 3.014694 3.783995 4.717664 0.000000 15 H 3.506647 4.535039 5.539607 1.080880 0.000000 16 H 2.860918 3.498439 4.167913 1.080801 1.799569 17 C 3.479608 3.010380 3.316797 2.942115 4.022953 18 H 3.304812 3.019131 3.160691 2.707174 3.730945 19 H 4.177978 3.371806 3.328607 4.022337 5.103122 16 17 18 19 16 H 0.000000 17 C 2.703827 0.000000 18 H 2.093611 1.080337 0.000000 19 H 3.726173 1.080369 1.796349 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881653 0.5979615 0.5382306 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9441209989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 -0.000055 0.000069 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) = -0.121837666638E-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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.45D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043353 -0.000048428 -0.000081747 2 6 -0.000013700 0.000027628 0.000011143 3 6 0.000156883 0.000066329 0.000156648 4 6 0.000263665 0.000046583 0.000180661 5 6 0.000247625 -0.000050298 0.000098492 6 6 0.000087670 -0.000079392 -0.000014883 7 1 -0.000018658 -0.000001813 -0.000013620 8 1 -0.000009650 0.000007786 -0.000001946 9 1 0.000029422 -0.000009975 0.000012514 10 1 0.000004392 -0.000012012 -0.000005043 11 8 -0.000749227 0.000114478 -0.000279783 12 16 -0.000823188 0.000055089 -0.000610893 13 8 0.000134513 -0.000375976 -0.000131747 14 6 0.000401079 0.000080217 0.000284366 15 1 0.000041528 0.000002034 0.000028023 16 1 0.000038222 0.000011655 0.000029681 17 6 0.000212828 0.000137674 0.000282584 18 1 0.000027914 0.000013997 0.000030139 19 1 0.000012035 0.000014424 0.000025411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823188 RMS 0.000211227 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011215909 at pt 95 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 7.53937 # 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 2.737613 -1.177415 -0.519939 2 6 0 1.620973 -1.546729 0.136813 3 6 0 0.742016 -0.567328 0.798864 4 6 0 1.118715 0.866443 0.685080 5 6 0 2.358350 1.181926 -0.044641 6 6 0 3.119218 0.226553 -0.612434 7 1 0 3.390799 -1.904874 -1.000204 8 1 0 1.326879 -2.593135 0.216435 9 1 0 2.627771 2.236936 -0.106684 10 1 0 4.033835 0.462320 -1.153338 11 8 0 -1.812295 1.225171 -0.822651 12 16 0 -2.186999 -0.133563 -0.792423 13 8 0 -3.226681 -0.880959 -0.202146 14 6 0 0.372944 1.857390 1.202629 15 1 0 0.628891 2.903461 1.110656 16 1 0 -0.554397 1.699873 1.734934 17 6 0 -0.350020 -0.982398 1.464453 18 1 0 -1.012485 -0.324115 2.007506 19 1 0 -0.634836 -2.020715 1.553579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468574 1.473128 0.000000 4 C 2.872327 2.525126 1.486791 0.000000 5 C 2.436441 2.832351 2.526643 1.472657 0.000000 6 C 1.457843 2.439393 2.876299 2.468809 1.346865 7 H 1.089267 2.133860 3.470119 3.960145 3.392254 8 H 2.129949 1.089860 2.187506 3.497377 3.922140 9 H 3.441024 3.922889 3.498569 2.186869 1.090634 10 H 2.184060 3.394506 3.963248 3.470018 2.134078 11 O 5.154195 4.515676 3.516656 3.315533 4.242812 12 S 5.041397 4.166674 3.361470 3.756431 4.790605 13 O 5.980108 4.904885 4.104991 4.766870 5.955912 14 C 4.215323 3.779097 2.485658 1.343877 2.440035 15 H 4.874331 4.662273 3.486601 2.137869 2.699893 16 H 4.919408 4.222162 2.774367 2.143852 3.452427 17 C 3.675503 2.442522 1.344558 2.486527 3.781129 18 H 4.602101 3.453893 2.144351 2.776373 4.223978 19 H 4.047721 2.705653 2.139544 3.487823 4.665874 6 7 8 9 10 6 C 0.000000 7 H 2.183370 0.000000 8 H 3.442404 2.492725 0.000000 9 H 2.130479 4.305251 5.012616 0.000000 10 H 1.088433 2.457754 4.305775 2.494346 0.000000 11 O 5.035995 6.074610 5.051096 4.609823 5.904958 12 S 5.321468 5.855984 4.406203 5.410316 6.259722 13 O 6.454871 6.743615 4.882793 6.633627 7.444747 14 C 3.673704 5.302316 4.657225 2.634882 4.571534 15 H 4.041856 5.933292 5.612431 2.433454 4.762193 16 H 4.601766 6.003311 4.926962 3.715668 5.561072 17 C 4.220265 4.573754 2.638942 4.658307 5.306433 18 H 4.923239 5.561836 3.718737 4.927499 6.006226 19 H 4.882084 4.768748 2.442118 5.615040 5.940484 11 12 13 14 15 11 O 0.000000 12 S 1.409779 0.000000 13 O 2.611761 1.409952 0.000000 14 C 3.045772 3.807550 4.735953 0.000000 15 H 3.537474 4.557901 5.559741 1.080848 0.000000 16 H 2.889444 3.523408 4.189758 1.080797 1.799588 17 C 3.498921 3.031254 3.326112 2.942044 4.022851 18 H 3.324119 3.042268 3.177311 2.706696 3.730375 19 H 4.191498 3.387370 3.331558 4.022249 5.103008 16 17 18 19 16 H 0.000000 17 C 2.703609 0.000000 18 H 2.093004 1.080325 0.000000 19 H 3.725873 1.080355 1.796419 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794066 0.5948396 0.5361428 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6191201184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000484 0.000110 0.000391 Rot= 1.000000 -0.000011 -0.000055 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) = -0.122839256173E-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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-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 -0.000040517 -0.000045756 -0.000073458 2 6 -0.000011415 0.000024979 0.000014194 3 6 0.000147760 0.000058972 0.000149543 4 6 0.000244620 0.000041373 0.000166707 5 6 0.000228293 -0.000048850 0.000088409 6 6 0.000079631 -0.000074535 -0.000014520 7 1 -0.000017566 -0.000001454 -0.000012173 8 1 -0.000008788 0.000007332 -0.000001305 9 1 0.000027033 -0.000009534 0.000011132 10 1 0.000003743 -0.000011219 -0.000004752 11 8 -0.000705706 0.000109466 -0.000246759 12 16 -0.000777121 0.000057908 -0.000579291 13 8 0.000144254 -0.000344648 -0.000130000 14 6 0.000369620 0.000072235 0.000257852 15 1 0.000038034 0.000001819 0.000024947 16 1 0.000035456 0.000010616 0.000026861 17 6 0.000203886 0.000125577 0.000269397 18 1 0.000027019 0.000012478 0.000028897 19 1 0.000011765 0.000013240 0.000024318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777121 RMS 0.000198171 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 = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012307498 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 7.80865 # 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 2.736339 -1.179053 -0.522380 2 6 0 1.620691 -1.546143 0.137255 3 6 0 0.746805 -0.565290 0.803919 4 6 0 1.126762 0.867702 0.690493 5 6 0 2.365692 1.180619 -0.041638 6 6 0 3.122101 0.223925 -0.613126 7 1 0 3.385672 -1.907549 -1.006243 8 1 0 1.323554 -2.591777 0.215806 9 1 0 2.638362 2.234864 -0.102258 10 1 0 4.036149 0.457825 -1.155817 11 8 0 -1.829623 1.228373 -0.828653 12 16 0 -2.196005 -0.132377 -0.800063 13 8 0 -3.224462 -0.890702 -0.204578 14 6 0 0.384940 1.859922 1.211136 15 1 0 0.643648 2.905388 1.120396 16 1 0 -0.541496 1.704023 1.745479 17 6 0 -0.343260 -0.978387 1.473753 18 1 0 -1.003016 -0.318607 2.018264 19 1 0 -0.630323 -2.016050 1.563128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468607 1.473157 0.000000 4 C 2.872456 2.525210 1.486842 0.000000 5 C 2.436503 2.832359 2.526650 1.472711 0.000000 6 C 1.457873 2.439353 2.876266 2.468855 1.346855 7 H 1.089249 2.133860 3.470153 3.960253 3.392287 8 H 2.129946 1.089868 2.187503 3.497435 3.922156 9 H 3.441066 3.922886 3.498572 2.186898 1.090622 10 H 2.184060 3.394460 3.963220 3.470071 2.134070 11 O 5.170833 4.531620 3.538432 3.343367 4.268764 12 S 5.049818 4.176658 3.379395 3.776599 4.807104 13 O 5.976227 4.901220 4.110222 4.777686 5.963785 14 C 4.215392 3.779098 2.485644 1.343827 2.440138 15 H 4.874498 4.662328 3.486603 2.137845 2.700109 16 H 4.919300 4.221968 2.774173 2.143715 3.452460 17 C 3.675424 2.442474 1.344459 2.486465 3.781023 18 H 4.601958 3.453821 2.144146 2.776015 4.223632 19 H 4.047755 2.705733 2.139529 3.487817 4.665841 6 7 8 9 10 6 C 0.000000 7 H 2.183390 0.000000 8 H 3.442394 2.492769 0.000000 9 H 2.130462 4.305259 5.012620 0.000000 10 H 1.088442 2.457741 4.305763 2.494326 0.000000 11 O 5.057167 6.088091 5.062309 4.637195 5.925206 12 S 5.333306 5.860791 4.412249 5.427879 6.270139 13 O 6.456637 6.735763 4.873893 6.644723 7.445794 14 C 3.673754 5.302358 4.657178 2.635052 4.571616 15 H 4.042038 5.933435 5.612431 2.433798 4.762434 16 H 4.601701 6.003172 4.926684 3.715834 5.561058 17 C 4.220112 4.573691 2.638888 4.658204 5.306276 18 H 4.922920 5.561741 3.718748 4.927115 6.005899 19 H 4.882034 4.768820 2.442207 5.614988 5.940427 11 12 13 14 15 11 O 0.000000 12 S 1.409501 0.000000 13 O 2.612570 1.409745 0.000000 14 C 3.076343 3.830855 4.753731 0.000000 15 H 3.567667 4.580373 5.579259 1.080816 0.000000 16 H 2.917477 3.548176 4.211131 1.080792 1.799604 17 C 3.518542 3.052645 3.335537 2.941979 4.022755 18 H 3.343854 3.066084 3.194235 2.706264 3.729854 19 H 4.205380 3.403566 3.334779 4.022166 5.102898 16 17 18 19 16 H 0.000000 17 C 2.703415 0.000000 18 H 2.092473 1.080315 0.000000 19 H 3.725599 1.080342 1.796486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6706961 0.5917516 0.5340669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2976695617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 -0.000056 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) = -0.123775635238E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037939 -0.000043361 -0.000066106 2 6 -0.000009013 0.000022312 0.000017120 3 6 0.000139549 0.000051702 0.000143566 4 6 0.000226815 0.000036235 0.000153580 5 6 0.000210291 -0.000047494 0.000079255 6 6 0.000072111 -0.000069968 -0.000014292 7 1 -0.000016579 -0.000001117 -0.000010890 8 1 -0.000007952 0.000006862 -0.000000695 9 1 0.000024811 -0.000009102 0.000009893 10 1 0.000003132 -0.000010466 -0.000004499 11 8 -0.000664744 0.000104959 -0.000215978 12 16 -0.000735616 0.000061296 -0.000550393 13 8 0.000153410 -0.000315091 -0.000129249 14 6 0.000339418 0.000064924 0.000232503 15 1 0.000034696 0.000001669 0.000022041 16 1 0.000032735 0.000009656 0.000024158 17 6 0.000196897 0.000113900 0.000258636 18 1 0.000026299 0.000011025 0.000027838 19 1 0.000011678 0.000012060 0.000023510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735616 RMS 0.000186238 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 = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013533391 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 8.07792 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.735077 -1.180710 -0.524738 2 6 0 1.620475 -1.545614 0.137832 3 6 0 0.751668 -0.563351 0.809100 4 6 0 1.134723 0.868872 0.695818 5 6 0 2.372904 1.179265 -0.038749 6 6 0 3.124906 0.221277 -0.613854 7 1 0 3.380573 -1.910215 -1.012160 8 1 0 1.320359 -2.590480 0.215387 9 1 0 2.648750 2.232746 -0.098039 10 1 0 4.038357 0.453336 -1.158354 11 8 0 -1.847038 1.231712 -0.834256 12 16 0 -2.205059 -0.131036 -0.807871 13 8 0 -3.221910 -0.900408 -0.207112 14 6 0 0.396684 1.862358 1.219300 15 1 0 0.658004 2.907228 1.129559 16 1 0 -0.528839 1.708062 1.755676 17 6 0 -0.336287 -0.974532 1.483344 18 1 0 -0.993247 -0.313308 2.029465 19 1 0 -0.625516 -2.011554 1.573033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468637 1.473183 0.000000 4 C 2.872574 2.525282 1.486885 0.000000 5 C 2.436562 2.832365 2.526651 1.472761 0.000000 6 C 1.457901 2.439313 2.876230 2.468897 1.346845 7 H 1.089231 2.133860 3.470184 3.960349 3.392317 8 H 2.129944 1.089875 2.187499 3.497483 3.922169 9 H 3.441105 3.922880 3.498568 2.186924 1.090610 10 H 2.184059 3.394414 3.963187 3.470118 2.134062 11 O 5.187616 4.547762 3.560357 3.371005 4.294589 12 S 5.058352 4.186896 3.397606 3.796715 4.823504 13 O 5.972030 4.897343 4.115291 4.788098 5.971208 14 C 4.215449 3.779089 2.485627 1.343781 2.440236 15 H 4.874646 4.662369 3.486601 2.137823 2.700312 16 H 4.919191 4.221775 2.773990 2.143589 3.452492 17 C 3.675347 2.442428 1.344366 2.486404 3.780916 18 H 4.601818 3.453751 2.143954 2.775683 4.223299 19 H 4.047781 2.705805 2.139514 3.487808 4.665800 6 7 8 9 10 6 C 0.000000 7 H 2.183409 0.000000 8 H 3.442384 2.492813 0.000000 9 H 2.130445 4.305266 5.012620 0.000000 10 H 1.088450 2.457728 4.305751 2.494309 0.000000 11 O 5.078364 6.101743 5.073786 4.664353 5.945484 12 S 5.345119 5.865706 4.418653 5.445254 6.280492 13 O 6.457994 6.727599 4.864880 6.655313 7.446406 14 C 3.673799 5.302388 4.657121 2.635218 4.571692 15 H 4.042206 5.933558 5.612416 2.434131 4.762659 16 H 4.601636 6.003029 4.926406 3.715996 5.561042 17 C 4.219959 4.573630 2.638840 4.658095 5.306117 18 H 4.922611 5.561645 3.718758 4.926743 6.005578 19 H 4.881974 4.768883 2.442291 5.614925 5.940359 11 12 13 14 15 11 O 0.000000 12 S 1.409240 0.000000 13 O 2.613335 1.409549 0.000000 14 C 3.106299 3.853843 4.770927 0.000000 15 H 3.597104 4.602371 5.598082 1.080785 0.000000 16 H 2.944878 3.572642 4.231936 1.080786 1.799617 17 C 3.538524 3.074648 3.345139 2.941923 4.022666 18 H 3.364067 3.090661 3.211527 2.705881 3.729385 19 H 4.219707 3.420527 3.338386 4.022091 5.102795 16 17 18 19 16 H 0.000000 17 C 2.703248 0.000000 18 H 2.092025 1.080306 0.000000 19 H 3.725352 1.080330 1.796551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620241 0.5886989 0.5320049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9797939524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000479 0.000096 0.000390 Rot= 1.000000 -0.000002 -0.000056 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) = -0.124652299472E-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-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 -0.000035583 -0.000041241 -0.000059565 2 6 -0.000006560 0.000019653 0.000019874 3 6 0.000132091 0.000044587 0.000138561 4 6 0.000210212 0.000031225 0.000141232 5 6 0.000193601 -0.000046218 0.000070980 6 6 0.000065156 -0.000065725 -0.000014133 7 1 -0.000015685 -0.000000807 -0.000009750 8 1 -0.000007157 0.000006383 -0.000000134 9 1 0.000022757 -0.000008680 0.000008788 10 1 0.000002575 -0.000009759 -0.000004265 11 8 -0.000626480 0.000100884 -0.000187488 12 16 -0.000698236 0.000065072 -0.000523720 13 8 0.000162018 -0.000287281 -0.000129404 14 6 0.000310581 0.000058272 0.000208396 15 1 0.000031520 0.000001576 0.000019301 16 1 0.000030083 0.000008774 0.000021599 17 6 0.000191627 0.000102742 0.000249870 18 1 0.000025740 0.000009643 0.000026926 19 1 0.000011739 0.000010901 0.000022929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698236 RMS 0.000175379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014900191 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.34720 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.733828 -1.182388 -0.527017 2 6 0 1.620338 -1.545155 0.138551 3 6 0 0.756614 -0.561529 0.814423 4 6 0 1.142575 0.869945 0.701043 5 6 0 2.379973 1.177860 -0.035976 6 6 0 3.127626 0.218612 -0.614618 7 1 0 3.375505 -1.912869 -1.017968 8 1 0 1.317312 -2.589255 0.215189 9 1 0 2.658913 2.230582 -0.094025 10 1 0 4.040452 0.448861 -1.160946 11 8 0 -1.864517 1.235199 -0.839436 12 16 0 -2.214165 -0.129522 -0.815849 13 8 0 -3.219014 -0.910064 -0.209769 14 6 0 0.408124 1.864688 1.227072 15 1 0 0.671888 2.908977 1.138080 16 1 0 -0.516493 1.711975 1.765448 17 6 0 -0.329062 -0.970862 1.493276 18 1 0 -0.983138 -0.308249 2.041159 19 1 0 -0.620352 -2.007260 1.583370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468663 1.473207 0.000000 4 C 2.872679 2.525344 1.486923 0.000000 5 C 2.436618 2.832369 2.526647 1.472807 0.000000 6 C 1.457928 2.439274 2.876191 2.468932 1.346837 7 H 1.089213 2.133861 3.470211 3.960433 3.392345 8 H 2.129944 1.089883 2.187495 3.497521 3.922179 9 H 3.441142 3.922872 3.498558 2.186950 1.090597 10 H 2.184057 3.394370 3.963150 3.470159 2.134054 11 O 5.204527 4.564103 3.582431 3.398394 4.320246 12 S 5.067009 4.197416 3.416130 3.816752 4.839788 13 O 5.967507 4.893260 4.120203 4.798069 5.978151 14 C 4.215495 3.779070 2.485610 1.343740 2.440330 15 H 4.874773 4.662393 3.486595 2.137803 2.700505 16 H 4.919077 4.221580 2.773819 2.143474 3.452524 17 C 3.675271 2.442386 1.344279 2.486346 3.780805 18 H 4.601682 3.453685 2.143775 2.775375 4.222975 19 H 4.047798 2.705870 2.139498 3.487796 4.665749 6 7 8 9 10 6 C 0.000000 7 H 2.183426 0.000000 8 H 3.442374 2.492856 0.000000 9 H 2.130430 4.305272 5.012618 0.000000 10 H 1.088458 2.457716 4.305739 2.494293 0.000000 11 O 5.099557 6.115557 5.085540 4.691252 5.965765 12 S 5.356904 5.870740 4.425456 5.462418 6.290775 13 O 6.458921 6.719114 4.855773 6.665365 7.446561 14 C 3.673837 5.302404 4.657053 2.635380 4.571761 15 H 4.042359 5.933658 5.612385 2.434456 4.762868 16 H 4.601570 6.002878 4.926127 3.716154 5.561024 17 C 4.219805 4.573569 2.638797 4.657979 5.305955 18 H 4.922307 5.561549 3.718767 4.926379 6.005260 19 H 4.881905 4.768935 2.442371 5.614850 5.940277 11 12 13 14 15 11 O 0.000000 12 S 1.408997 0.000000 13 O 2.614058 1.409363 0.000000 14 C 3.135539 3.876441 4.787472 0.000000 15 H 3.625666 4.623809 5.616128 1.080755 0.000000 16 H 2.971515 3.596706 4.252081 1.080781 1.799626 17 C 3.558914 3.097341 3.354979 2.941879 4.022588 18 H 3.384802 3.116066 3.229242 2.705550 3.728968 19 H 4.234557 3.438370 3.342489 4.022026 5.102701 16 17 18 19 16 H 0.000000 17 C 2.703113 0.000000 18 H 2.091669 1.080300 0.000000 19 H 3.725137 1.080318 1.796615 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6533846 0.5856834 0.5299590 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6655748167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 -0.000056 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) = -0.125474591931E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033424 -0.000039383 -0.000053723 2 6 -0.000004131 0.000017037 0.000022421 3 6 0.000125247 0.000037693 0.000134374 4 6 0.000194780 0.000026390 0.000129665 5 6 0.000178184 -0.000045014 0.000063521 6 6 0.000058802 -0.000061829 -0.000013979 7 1 -0.000014879 -0.000000525 -0.000008740 8 1 -0.000006413 0.000005904 0.000000371 9 1 0.000020865 -0.000008270 0.000007806 10 1 0.000002079 -0.000009102 -0.000004044 11 8 -0.000591015 0.000097182 -0.000161340 12 16 -0.000664477 0.000069056 -0.000498818 13 8 0.000170064 -0.000261205 -0.000130348 14 6 0.000283219 0.000052252 0.000185597 15 1 0.000028519 0.000001525 0.000016735 16 1 0.000027520 0.000007970 0.000019197 17 6 0.000187819 0.000092199 0.000242651 18 1 0.000025325 0.000008339 0.000026133 19 1 0.000011914 0.000009780 0.000022521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664477 RMS 0.000165530 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016406235 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.61646 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.732595 -1.184089 -0.529218 2 6 0 1.620287 -1.544774 0.139417 3 6 0 0.761651 -0.559839 0.819897 4 6 0 1.150298 0.870912 0.706151 5 6 0 2.386883 1.176405 -0.033320 6 6 0 3.130256 0.215932 -0.615416 7 1 0 3.370471 -1.915509 -1.023673 8 1 0 1.314430 -2.588118 0.215216 9 1 0 2.668833 2.228375 -0.090215 10 1 0 4.042430 0.444409 -1.163586 11 8 0 -1.882042 1.238840 -0.844174 12 16 0 -2.223320 -0.127818 -0.823993 13 8 0 -3.215766 -0.919658 -0.212566 14 6 0 0.419210 1.866904 1.234402 15 1 0 0.685232 2.910632 1.145899 16 1 0 -0.504521 1.715750 1.774723 17 6 0 -0.321551 -0.967401 1.503589 18 1 0 -0.972656 -0.303457 2.053386 19 1 0 -0.614773 -2.003198 1.594203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468687 1.473230 0.000000 4 C 2.872774 2.525395 1.486955 0.000000 5 C 2.436671 2.832371 2.526638 1.472850 0.000000 6 C 1.457952 2.439235 2.876149 2.468962 1.346829 7 H 1.089195 2.133862 3.470234 3.960505 3.392370 8 H 2.129946 1.089889 2.187491 3.497548 3.922188 9 H 3.441177 3.922861 3.498540 2.186973 1.090584 10 H 2.184055 3.394325 3.963109 3.470195 2.134048 11 O 5.221557 4.580641 3.604649 3.425487 4.345700 12 S 5.075795 4.208235 3.434978 3.836678 4.855938 13 O 5.962649 4.888974 4.124960 4.807566 5.984587 14 C 4.215526 3.779038 2.485592 1.343703 2.440418 15 H 4.874880 4.662401 3.486587 2.137784 2.700688 16 H 4.918956 4.221381 2.773660 2.143367 3.452554 17 C 3.675196 2.442347 1.344199 2.486291 3.780689 18 H 4.601548 3.453622 2.143607 2.775089 4.222658 19 H 4.047805 2.705928 2.139481 3.487781 4.665688 6 7 8 9 10 6 C 0.000000 7 H 2.183441 0.000000 8 H 3.442364 2.492900 0.000000 9 H 2.130416 4.305277 5.012614 0.000000 10 H 1.088464 2.457705 4.305728 2.494280 0.000000 11 O 5.120723 6.129521 5.097582 4.717849 5.986027 12 S 5.368654 5.875901 4.432686 5.479346 6.300984 13 O 6.459399 6.710300 4.846589 6.674847 7.446243 14 C 3.673868 5.302404 4.656971 2.635540 4.571823 15 H 4.042497 5.933733 5.612335 2.434774 4.763062 16 H 4.601502 6.002718 4.925842 3.716309 5.561002 17 C 4.219648 4.573509 2.638761 4.657853 5.305786 18 H 4.922008 5.561453 3.718778 4.926017 6.004940 19 H 4.881823 4.768976 2.442450 5.614761 5.940179 11 12 13 14 15 11 O 0.000000 12 S 1.408769 0.000000 13 O 2.614739 1.409185 0.000000 14 C 3.163970 3.898573 4.803300 0.000000 15 H 3.653242 4.644602 5.633323 1.080725 0.000000 16 H 2.997271 3.620268 4.271480 1.080775 1.799632 17 C 3.579752 3.120780 3.365107 2.941849 4.022523 18 H 3.406100 3.142343 3.247427 2.705272 3.728605 19 H 4.249995 3.457187 3.347183 4.021973 5.102618 16 17 18 19 16 H 0.000000 17 C 2.703015 0.000000 18 H 2.091411 1.080294 0.000000 19 H 3.724958 1.080308 1.796677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447762 0.5827074 0.5279316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3551523497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 -0.000057 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) = -0.126247629829E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031452 -0.000037770 -0.000048492 2 6 -0.000001811 0.000014502 0.000024731 3 6 0.000118897 0.000031081 0.000130865 4 6 0.000180453 0.000021778 0.000118866 5 6 0.000164016 -0.000043872 0.000056831 6 6 0.000053057 -0.000058294 -0.000013799 7 1 -0.000014144 -0.000000275 -0.000007840 8 1 -0.000005721 0.000005433 0.000000825 9 1 0.000019132 -0.000007869 0.000006936 10 1 0.000001645 -0.000008497 -0.000003833 11 8 -0.000558412 0.000093677 -0.000137563 12 16 -0.000633811 0.000073140 -0.000475201 13 8 0.000177572 -0.000236809 -0.000131993 14 6 0.000257435 0.000046832 0.000164187 15 1 0.000025700 0.000001503 0.000014343 16 1 0.000025073 0.000007238 0.000016963 17 6 0.000185158 0.000082377 0.000236544 18 1 0.000025031 0.000007113 0.000025394 19 1 0.000012184 0.000008713 0.000022235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633811 RMS 0.000156614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018054739 at pt 191 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.88573 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.731380 -1.185815 -0.531341 2 6 0 1.620330 -1.544482 0.140431 3 6 0 0.766783 -0.558293 0.825526 4 6 0 1.157872 0.871768 0.711129 5 6 0 2.393623 1.174899 -0.030782 6 6 0 3.132792 0.213238 -0.616246 7 1 0 3.365475 -1.918132 -1.029278 8 1 0 1.311724 -2.587077 0.215469 9 1 0 2.678492 2.226125 -0.086607 10 1 0 4.044292 0.439983 -1.166265 11 8 0 -1.899599 1.242642 -0.848460 12 16 0 -2.232519 -0.125910 -0.832289 13 8 0 -3.212156 -0.929177 -0.215522 14 6 0 0.429898 1.869002 1.241248 15 1 0 0.697977 2.912192 1.152964 16 1 0 -0.492978 1.719377 1.783441 17 6 0 -0.313731 -0.964169 1.514310 18 1 0 -0.961781 -0.298954 2.066167 19 1 0 -0.608738 -1.999391 1.605576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468708 1.473250 0.000000 4 C 2.872858 2.525436 1.486981 0.000000 5 C 2.436721 2.832371 2.526624 1.472889 0.000000 6 C 1.457974 2.439197 2.876103 2.468987 1.346822 7 H 1.089177 2.133863 3.470255 3.960565 3.392394 8 H 2.129950 1.089896 2.187486 3.497565 3.922194 9 H 3.441209 3.922847 3.498514 2.186996 1.090570 10 H 2.184052 3.394282 3.963061 3.470226 2.134041 11 O 5.238696 4.597376 3.627008 3.452245 4.370920 12 S 5.084708 4.219357 3.454145 3.856456 4.871930 13 O 5.957451 4.884488 4.129563 4.816558 5.990494 14 C 4.215543 3.778994 2.485574 1.343669 2.440503 15 H 4.874964 4.662391 3.486576 2.137767 2.700862 16 H 4.918825 4.221175 2.773513 2.143268 3.452583 17 C 3.675121 2.442313 1.344123 2.486238 3.780566 18 H 4.601414 3.453562 2.143450 2.774824 4.222342 19 H 4.047803 2.705981 2.139462 3.487764 4.665614 6 7 8 9 10 6 C 0.000000 7 H 2.183455 0.000000 8 H 3.442354 2.492945 0.000000 9 H 2.130404 4.305282 5.012606 0.000000 10 H 1.088470 2.457695 4.305718 2.494269 0.000000 11 O 5.141844 6.143631 5.109921 4.744110 6.006256 12 S 5.380358 5.881191 4.440360 5.496011 6.311112 13 O 6.459416 6.701154 4.837342 6.683733 7.445438 14 C 3.673891 5.302385 4.656875 2.635699 4.571877 15 H 4.042620 5.933781 5.612267 2.435089 4.763241 16 H 4.601430 6.002543 4.925549 3.716462 5.560974 17 C 4.219487 4.573450 2.638735 4.657715 5.305609 18 H 4.921708 5.561355 3.718793 4.925652 6.004616 19 H 4.881728 4.769007 2.442529 5.614655 5.940062 11 12 13 14 15 11 O 0.000000 12 S 1.408557 0.000000 13 O 2.615380 1.409016 0.000000 14 C 3.191515 3.920165 4.818355 0.000000 15 H 3.679742 4.664665 5.649603 1.080697 0.000000 16 H 3.022046 3.643231 4.290061 1.080769 1.799634 17 C 3.601066 3.144988 3.375561 2.941837 4.022474 18 H 3.427984 3.169506 3.266110 2.705050 3.728296 19 H 4.266074 3.477036 3.352543 4.021935 5.102548 16 17 18 19 16 H 0.000000 17 C 2.702957 0.000000 18 H 2.091260 1.080290 0.000000 19 H 3.724818 1.080298 1.796738 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362021 0.5797740 0.5259251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0487223828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000470 0.000067 0.000388 Rot= 1.000000 0.000015 -0.000057 0.000058 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) = -0.126976194723E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-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 -0.000029651 -0.000036384 -0.000043772 2 6 0.000000361 0.000012075 0.000026788 3 6 0.000112898 0.000024836 0.000127864 4 6 0.000167168 0.000017448 0.000108840 5 6 0.000151037 -0.000042781 0.000050843 6 6 0.000047904 -0.000055126 -0.000013565 7 1 -0.000013472 -0.000000059 -0.000007033 8 1 -0.000005087 0.000004976 0.000001227 9 1 0.000017549 -0.000007482 0.000006165 10 1 0.000001272 -0.000007945 -0.000003631 11 8 -0.000528652 0.000090284 -0.000116134 12 16 -0.000605617 0.000077154 -0.000452419 13 8 0.000184487 -0.000214060 -0.000134202 14 6 0.000233318 0.000041956 0.000144210 15 1 0.000023070 0.000001488 0.000012130 16 1 0.000022756 0.000006574 0.000014901 17 6 0.000183325 0.000073349 0.000231093 18 1 0.000024825 0.000005974 0.000024679 19 1 0.000012507 0.000007721 0.000022015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605617 RMS 0.000148531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019828164 at pt 191 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.15499 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.730186 -1.187568 -0.533386 2 6 0 1.620469 -1.544283 0.141595 3 6 0 0.772008 -0.556899 0.831310 4 6 0 1.165280 0.872510 0.715963 5 6 0 2.400183 1.173341 -0.028363 6 6 0 3.135233 0.210531 -0.617102 7 1 0 3.360523 -1.920741 -1.034784 8 1 0 1.309201 -2.586143 0.215947 9 1 0 2.687878 2.223836 -0.083196 10 1 0 4.046041 0.435587 -1.168968 11 8 0 -1.917178 1.246608 -0.852292 12 16 0 -2.241749 -0.123792 -0.840715 13 8 0 -3.208180 -0.938611 -0.218656 14 6 0 0.440151 1.870976 1.247579 15 1 0 0.710077 2.913656 1.159240 16 1 0 -0.481910 1.722849 1.791555 17 6 0 -0.305588 -0.961178 1.525445 18 1 0 -0.950502 -0.294753 2.079505 19 1 0 -0.602218 -1.995856 1.617512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468725 1.473269 0.000000 4 C 2.872930 2.525467 1.487003 0.000000 5 C 2.436769 2.832370 2.526603 1.472925 0.000000 6 C 1.457996 2.439160 2.876052 2.469006 1.346816 7 H 1.089159 2.133864 3.470271 3.960613 3.392415 8 H 2.129955 1.089903 2.187482 3.497572 3.922199 9 H 3.441241 3.922832 3.498481 2.187017 1.090557 10 H 2.184049 3.394239 3.963008 3.470252 2.134036 11 O 5.255941 4.614307 3.649503 3.478638 4.395889 12 S 5.093742 4.230774 3.473611 3.876043 4.887740 13 O 5.951910 4.879803 4.134009 4.825021 5.995856 14 C 4.215542 3.778935 2.485556 1.343638 2.440584 15 H 4.875024 4.662364 3.486564 2.137751 2.701029 16 H 4.918682 4.220961 2.773379 2.143177 3.452611 17 C 3.675046 2.442283 1.344053 2.486187 3.780435 18 H 4.601281 3.453508 2.143304 2.774578 4.222026 19 H 4.047791 2.706028 2.139441 3.487745 4.665526 6 7 8 9 10 6 C 0.000000 7 H 2.183468 0.000000 8 H 3.442346 2.492992 0.000000 9 H 2.130394 4.305286 5.012597 0.000000 10 H 1.088475 2.457686 4.305709 2.494262 0.000000 11 O 5.162909 6.157884 5.122562 4.770013 6.026443 12 S 5.392003 5.886607 4.448477 5.512387 6.321151 13 O 6.458960 6.691674 4.828041 6.692004 7.444141 14 C 3.673905 5.302346 4.656761 2.635859 4.571924 15 H 4.042729 5.933801 5.612178 2.435405 4.763406 16 H 4.601353 6.002352 4.925244 3.716616 5.560942 17 C 4.219319 4.573391 2.638719 4.657562 5.305420 18 H 4.921405 5.561257 3.718814 4.925279 6.004283 19 H 4.881617 4.769029 2.442611 5.614529 5.939924 11 12 13 14 15 11 O 0.000000 12 S 1.408359 0.000000 13 O 2.615982 1.408856 0.000000 14 C 3.218120 3.941149 4.832592 0.000000 15 H 3.705102 4.683928 5.664918 1.080669 0.000000 16 H 3.045772 3.665509 4.307768 1.080762 1.799632 17 C 3.622868 3.169959 3.386361 2.941842 4.022440 18 H 3.450462 3.197535 3.285302 2.704884 3.728042 19 H 4.282829 3.497937 3.358619 4.021912 5.102493 16 17 18 19 16 H 0.000000 17 C 2.702944 0.000000 18 H 2.091222 1.080287 0.000000 19 H 3.724719 1.080288 1.796800 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276702 0.5768863 0.5239418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7465223591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 -0.000057 0.000056 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) = -0.127664605080E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.51D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-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 -0.000028005 -0.000035204 -0.000039476 2 6 0.000002329 0.000009780 0.000028591 3 6 0.000107132 0.000019027 0.000125192 4 6 0.000154845 0.000013453 0.000099563 5 6 0.000139171 -0.000041735 0.000045491 6 6 0.000043321 -0.000052303 -0.000013263 7 1 -0.000012852 0.000000120 -0.000006304 8 1 -0.000004511 0.000004539 0.000001578 9 1 0.000016109 -0.000007110 0.000005483 10 1 0.000000960 -0.000007447 -0.000003431 11 8 -0.000501641 0.000086894 -0.000096985 12 16 -0.000579247 0.000080957 -0.000430001 13 8 0.000190755 -0.000192915 -0.000136848 14 6 0.000210935 0.000037572 0.000125689 15 1 0.000020637 0.000001460 0.000010101 16 1 0.000020585 0.000005975 0.000013006 17 6 0.000181958 0.000065185 0.000225861 18 1 0.000024670 0.000004929 0.000023946 19 1 0.000012850 0.000006823 0.000021808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579247 RMS 0.000141157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 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 107 Maximum DWI gradient std dev = 0.021711105 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.42425 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.729015 -1.189352 -0.535348 2 6 0 1.620706 -1.544183 0.142905 3 6 0 0.777321 -0.555662 0.837239 4 6 0 1.172510 0.873136 0.720642 5 6 0 2.406559 1.171732 -0.026063 6 6 0 3.137579 0.207809 -0.617978 7 1 0 3.355619 -1.923337 -1.040185 8 1 0 1.306863 -2.585320 0.216647 9 1 0 2.696986 2.221507 -0.079980 10 1 0 4.047681 0.431220 -1.171683 11 8 0 -1.934780 1.250740 -0.855676 12 16 0 -2.250992 -0.121458 -0.849239 13 8 0 -3.203835 -0.947952 -0.221986 14 6 0 0.449943 1.872827 1.253372 15 1 0 0.721501 2.915027 1.164704 16 1 0 -0.471350 1.726164 1.799029 17 6 0 -0.297125 -0.958434 1.536983 18 1 0 -0.938825 -0.290856 2.093379 19 1 0 -0.595206 -1.992600 1.630009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468738 1.473286 0.000000 4 C 2.872991 2.525488 1.487021 0.000000 5 C 2.436815 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439124 2.875997 2.469020 1.346811 7 H 1.089140 2.133866 3.470284 3.960649 3.392434 8 H 2.129963 1.089909 2.187478 3.497567 3.922203 9 H 3.441271 3.922815 3.498439 2.187037 1.090543 10 H 2.184045 3.394196 3.962948 3.470273 2.134030 11 O 5.273295 4.631440 3.672130 3.504656 4.420602 12 S 5.102881 4.242468 3.493339 3.895395 4.903339 13 O 5.946022 4.874919 4.138291 4.832939 6.000664 14 C 4.215523 3.778860 2.485539 1.343610 2.440663 15 H 4.875061 4.662317 3.486550 2.137737 2.701189 16 H 4.918524 4.220736 2.773256 2.143093 3.452638 17 C 3.674970 2.442259 1.343987 2.486139 3.780294 18 H 4.601147 3.453458 2.143167 2.774350 4.221704 19 H 4.047768 2.706071 2.139417 3.487722 4.665422 6 7 8 9 10 6 C 0.000000 7 H 2.183480 0.000000 8 H 3.442338 2.493040 0.000000 9 H 2.130385 4.305290 5.012586 0.000000 10 H 1.088479 2.457678 4.305700 2.494257 0.000000 11 O 5.183920 6.172287 5.135512 4.795555 6.046595 12 S 5.403572 5.892140 4.457024 5.528447 6.331090 13 O 6.458028 6.681861 4.818690 6.699651 7.442347 14 C 3.673911 5.302285 4.656628 2.636021 4.571963 15 H 4.042823 5.933792 5.612066 2.435724 4.763557 16 H 4.601270 6.002140 4.924923 3.716772 5.560903 17 C 4.219143 4.573332 2.638716 4.657391 5.305219 18 H 4.921096 5.561156 3.718844 4.924894 6.003937 19 H 4.881488 4.769041 2.442698 5.614382 5.939763 11 12 13 14 15 11 O 0.000000 12 S 1.408176 0.000000 13 O 2.616546 1.408705 0.000000 14 C 3.243759 3.961463 4.845985 0.000000 15 H 3.729292 4.702332 5.679242 1.080642 0.000000 16 H 3.068406 3.687025 4.324567 1.080755 1.799627 17 C 3.645158 3.195649 3.397505 2.941868 4.022424 18 H 3.473524 3.226372 3.304990 2.704776 3.727842 19 H 4.300272 3.519867 3.365429 4.021905 5.102453 16 17 18 19 16 H 0.000000 17 C 2.702977 0.000000 18 H 2.091302 1.080285 0.000000 19 H 3.724662 1.080280 1.796863 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191931 0.5740477 0.5219837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4488103663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 -0.000058 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) = -0.128316595791E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026488 -0.000034210 -0.000035512 2 6 0.000004053 0.000007639 0.000030126 3 6 0.000101496 0.000013733 0.000122660 4 6 0.000143385 0.000009844 0.000090990 5 6 0.000128350 -0.000040725 0.000040706 6 6 0.000039261 -0.000049810 -0.000012878 7 1 -0.000012274 0.000000264 -0.000005636 8 1 -0.000003994 0.000004127 0.000001882 9 1 0.000014802 -0.000006757 0.000004880 10 1 0.000000705 -0.000007002 -0.000003234 11 8 -0.000477243 0.000083372 -0.000079977 12 16 -0.000554032 0.000084402 -0.000407501 13 8 0.000196325 -0.000173280 -0.000139810 14 6 0.000190314 0.000033623 0.000108624 15 1 0.000018403 0.000001405 0.000008251 16 1 0.000018568 0.000005435 0.000011275 17 6 0.000180673 0.000057923 0.000220433 18 1 0.000024520 0.000003983 0.000023157 19 1 0.000013176 0.000006033 0.000021565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554032 RMS 0.000134358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 115 Maximum DWI gradient std dev = 0.023691088 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.69351 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727868 -1.191170 -0.537224 2 6 0 1.621036 -1.544185 0.144358 3 6 0 0.782714 -0.554581 0.843299 4 6 0 1.179552 0.873648 0.725156 5 6 0 2.412750 1.170070 -0.023879 6 6 0 3.139835 0.205070 -0.618865 7 1 0 3.350767 -1.925928 -1.045472 8 1 0 1.304704 -2.584612 0.217565 9 1 0 2.705818 2.219139 -0.076953 10 1 0 4.049223 0.426877 -1.174394 11 8 0 -1.952415 1.255037 -0.858624 12 16 0 -2.260226 -0.118910 -0.857823 13 8 0 -3.199119 -0.957201 -0.225530 14 6 0 0.459261 1.874558 1.258614 15 1 0 0.732239 2.916309 1.169354 16 1 0 -0.461314 1.729325 1.805847 17 6 0 -0.288356 -0.955930 1.548894 18 1 0 -0.926769 -0.287255 2.107745 19 1 0 -0.587715 -1.989618 1.643039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468747 1.473301 0.000000 4 C 2.873040 2.525500 1.487036 0.000000 5 C 2.436858 2.832365 2.526546 1.472989 0.000000 6 C 1.458036 2.439089 2.875937 2.469028 1.346806 7 H 1.089122 2.133868 3.470294 3.960672 3.392452 8 H 2.129973 1.089915 2.187474 3.497553 3.922206 9 H 3.441300 3.922797 3.498387 2.187056 1.090528 10 H 2.184042 3.394154 3.962880 3.470289 2.134026 11 O 5.290773 4.648781 3.694888 3.530302 4.445074 12 S 5.112104 4.254406 3.513276 3.914469 4.918702 13 O 5.939787 4.869831 4.142402 4.840306 6.004915 14 C 4.215483 3.778768 2.485523 1.343583 2.440739 15 H 4.875072 4.662250 3.486536 2.137724 2.701346 16 H 4.918349 4.220497 2.773145 2.143016 3.452666 17 C 3.674893 2.442241 1.343926 2.486092 3.780140 18 H 4.601010 3.453414 2.143040 2.774136 4.221374 19 H 4.047735 2.706111 2.139391 3.487698 4.665301 6 7 8 9 10 6 C 0.000000 7 H 2.183492 0.000000 8 H 3.442332 2.493091 0.000000 9 H 2.130379 4.305295 5.012573 0.000000 10 H 1.088483 2.457672 4.305694 2.494257 0.000000 11 O 5.204895 6.186856 5.148778 4.820751 6.066730 12 S 5.415046 5.897776 4.465968 5.544170 6.340918 13 O 6.456618 6.671712 4.809284 6.706675 7.440058 14 C 3.673907 5.302198 4.656474 2.636189 4.571994 15 H 4.042903 5.933751 5.611929 2.436050 4.763697 16 H 4.601180 6.001904 4.924582 3.716932 5.560859 17 C 4.218957 4.573275 2.638727 4.657201 5.305001 18 H 4.920778 5.561055 3.718884 4.924490 6.003574 19 H 4.881342 4.769045 2.442794 5.614212 5.939576 11 12 13 14 15 11 O 0.000000 12 S 1.408006 0.000000 13 O 2.617074 1.408561 0.000000 14 C 3.268438 3.981059 4.858527 0.000000 15 H 3.752318 4.719836 5.692570 1.080616 0.000000 16 H 3.089941 3.707720 4.340447 1.080748 1.799618 17 C 3.667917 3.221981 3.408977 2.941914 4.022425 18 H 3.497136 3.255924 3.325142 2.704725 3.727694 19 H 4.318393 3.542761 3.372961 4.021915 5.102429 16 17 18 19 16 H 0.000000 17 C 2.703060 0.000000 18 H 2.091503 1.080283 0.000000 19 H 3.724650 1.080273 1.796928 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107868 0.5712614 0.5200521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1558440459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 -0.000058 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128935233179E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-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 -0.000025083 -0.000033374 -0.000031796 2 6 0.000005514 0.000005667 0.000031379 3 6 0.000095895 0.000009017 0.000120070 4 6 0.000132699 0.000006662 0.000083061 5 6 0.000118475 -0.000039737 0.000036408 6 6 0.000035696 -0.000047630 -0.000012385 7 1 -0.000011724 0.000000371 -0.000005015 8 1 -0.000003535 0.000003743 0.000002143 9 1 0.000013614 -0.000006426 0.000004341 10 1 0.000000501 -0.000006609 -0.000003034 11 8 -0.000455254 0.000079611 -0.000064930 12 16 -0.000529344 0.000087354 -0.000384514 13 8 0.000201140 -0.000155062 -0.000142970 14 6 0.000171452 0.000030067 0.000092988 15 1 0.000016368 0.000001313 0.000006584 16 1 0.000016714 0.000004949 0.000009697 17 6 0.000179091 0.000051581 0.000214444 18 1 0.000024336 0.000003142 0.000022287 19 1 0.000013445 0.000005361 0.000021243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529344 RMS 0.000127991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025758878 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.96277 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.726747 -1.193029 -0.539008 2 6 0 1.621453 -1.544288 0.145948 3 6 0 0.788175 -0.553650 0.849470 4 6 0 1.186404 0.874051 0.729497 5 6 0 2.418761 1.168355 -0.021809 6 6 0 3.142008 0.202307 -0.619757 7 1 0 3.345972 -1.928521 -1.050631 8 1 0 1.302713 -2.584019 0.218693 9 1 0 2.714383 2.216731 -0.074111 10 1 0 4.050678 0.422547 -1.177085 11 8 0 -1.970111 1.259501 -0.861151 12 16 0 -2.269424 -0.116153 -0.866424 13 8 0 -3.194029 -0.966361 -0.229308 14 6 0 0.468108 1.876173 1.263307 15 1 0 0.742300 2.917507 1.173202 16 1 0 -0.451807 1.732340 1.812003 17 6 0 -0.279308 -0.953653 1.561132 18 1 0 -0.914368 -0.283930 2.122539 19 1 0 -0.579775 -1.986896 1.656556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468753 1.473316 0.000000 4 C 2.873079 2.525502 1.487047 0.000000 5 C 2.436901 2.832362 2.526507 1.473017 0.000000 6 C 1.458055 2.439055 2.875870 2.469031 1.346802 7 H 1.089104 2.133870 3.470300 3.960682 3.392468 8 H 2.129986 1.089921 2.187471 3.497527 3.922208 9 H 3.441329 3.922778 3.498327 2.187075 1.090514 10 H 2.184038 3.394112 3.962804 3.470300 2.134021 11 O 5.308403 4.666348 3.717778 3.555603 4.469339 12 S 5.121385 4.266543 3.533356 3.933219 4.933803 13 O 5.933201 4.864533 4.146328 4.847124 6.008617 14 C 4.215423 3.778657 2.485507 1.343559 2.440814 15 H 4.875058 4.662164 3.486522 2.137712 2.701500 16 H 4.918154 4.220241 2.773044 2.142945 3.452696 17 C 3.674814 2.442230 1.343869 2.486047 3.779973 18 H 4.600871 3.453376 2.142920 2.773937 4.221032 19 H 4.047693 2.706149 2.139362 3.487670 4.665162 6 7 8 9 10 6 C 0.000000 7 H 2.183503 0.000000 8 H 3.442328 2.493144 0.000000 9 H 2.130375 4.305301 5.012559 0.000000 10 H 1.088486 2.457667 4.305688 2.494260 0.000000 11 O 5.225867 6.201622 5.162371 4.845638 6.086888 12 S 5.426404 5.903497 4.475266 5.559536 6.350622 13 O 6.454734 6.661226 4.799813 6.713084 7.437280 14 C 3.673894 5.302085 4.656297 2.636364 4.572018 15 H 4.042970 5.933677 5.611767 2.436388 4.763826 16 H 4.601083 6.001642 4.924219 3.717098 5.560808 17 C 4.218758 4.573218 2.638755 4.656988 5.304766 18 H 4.920447 5.560952 3.718937 4.924064 6.003192 19 H 4.881176 4.769041 2.442901 5.614015 5.939363 11 12 13 14 15 11 O 0.000000 12 S 1.407849 0.000000 13 O 2.617568 1.408426 0.000000 14 C 3.292190 3.999900 4.870230 0.000000 15 H 3.774221 4.736417 5.704923 1.080590 0.000000 16 H 3.110398 3.727551 4.355424 1.080740 1.799605 17 C 3.691114 3.248846 3.420736 2.941980 4.022443 18 H 3.521246 3.286066 3.345706 2.704730 3.727598 19 H 4.337162 3.566514 3.381168 4.021941 5.102419 16 17 18 19 16 H 0.000000 17 C 2.703193 0.000000 18 H 2.091826 1.080282 0.000000 19 H 3.724682 1.080267 1.796994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024706 0.5685304 0.5181479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8678632499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000450 0.000023 0.000377 Rot= 1.000000 0.000038 -0.000058 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129522884790E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023751 -0.000032670 -0.000028256 2 6 0.000006680 0.000003873 0.000032348 3 6 0.000090270 0.000004926 0.000117228 4 6 0.000122696 0.000003933 0.000075701 5 6 0.000109460 -0.000038766 0.000032530 6 6 0.000032577 -0.000045733 -0.000011779 7 1 -0.000011192 0.000000439 -0.000004426 8 1 -0.000003131 0.000003393 0.000002361 9 1 0.000012536 -0.000006117 0.000003855 10 1 0.000000342 -0.000006266 -0.000002829 11 8 -0.000435442 0.000075464 -0.000051615 12 16 -0.000504641 0.000089709 -0.000360705 13 8 0.000205176 -0.000138118 -0.000146235 14 6 0.000154306 0.000026867 0.000078732 15 1 0.000014529 0.000001181 0.000005094 16 1 0.000015023 0.000004514 0.000008262 17 6 0.000176863 0.000046150 0.000207611 18 1 0.000024074 0.000002411 0.000021313 19 1 0.000013626 0.000004811 0.000020810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504641 RMS 0.000121924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027921521 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.23204 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.725652 -1.194934 -0.540692 2 6 0 1.621947 -1.544492 0.147671 3 6 0 0.793686 -0.552859 0.855728 4 6 0 1.193067 0.874352 0.733659 5 6 0 2.424601 1.166586 -0.019852 6 6 0 3.144106 0.199513 -0.620643 7 1 0 3.341237 -1.931132 -1.055644 8 1 0 1.300874 -2.583538 0.220025 9 1 0 2.722697 2.214281 -0.071448 10 1 0 4.052064 0.418217 -1.179740 11 8 0 -1.987905 1.264128 -0.863272 12 16 0 -2.278556 -0.113195 -0.874996 13 8 0 -3.188563 -0.975444 -0.233341 14 6 0 0.476496 1.877683 1.267458 15 1 0 0.751711 2.918628 1.176273 16 1 0 -0.442816 1.735223 1.817507 17 6 0 -0.270020 -0.951579 1.573638 18 1 0 -0.901670 -0.280849 2.137681 19 1 0 -0.571435 -1.984409 1.670492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468753 1.473329 0.000000 4 C 2.873105 2.525495 1.487056 0.000000 5 C 2.436941 2.832359 2.526463 1.473044 0.000000 6 C 1.458074 2.439022 2.875797 2.469028 1.346799 7 H 1.089085 2.133873 3.470302 3.960679 3.392483 8 H 2.130001 1.089927 2.187468 3.497491 3.922211 9 H 3.441358 3.922759 3.498257 2.187094 1.090499 10 H 2.184035 3.394070 3.962720 3.470306 2.134018 11 O 5.326224 4.684163 3.740808 3.580599 4.493449 12 S 5.130694 4.278829 3.553502 3.951605 4.948616 13 O 5.926262 4.859011 4.150055 4.853402 6.011779 14 C 4.215340 3.778526 2.485491 1.343536 2.440890 15 H 4.875018 4.662056 3.486507 2.137701 2.701653 16 H 4.917938 4.219968 2.772954 2.142880 3.452726 17 C 3.674733 2.442226 1.343817 2.486003 3.779791 18 H 4.600728 3.453343 2.142808 2.773750 4.220675 19 H 4.047640 2.706185 2.139330 3.487640 4.665005 6 7 8 9 10 6 C 0.000000 7 H 2.183514 0.000000 8 H 3.442325 2.493200 0.000000 9 H 2.130373 4.305308 5.012545 0.000000 10 H 1.088489 2.457664 4.305685 2.494268 0.000000 11 O 5.246886 6.216626 5.176305 4.870272 6.107122 12 S 5.437624 5.909281 4.484862 5.574529 6.360190 13 O 6.452382 6.650399 4.790256 6.718895 7.434019 14 C 3.673871 5.301944 4.656094 2.636549 4.572036 15 H 4.043024 5.933571 5.611579 2.436739 4.763946 16 H 4.600977 6.001350 4.923830 3.717273 5.560750 17 C 4.218547 4.573163 2.638800 4.656752 5.304512 18 H 4.920102 5.560847 3.719003 4.923613 6.002788 19 H 4.880990 4.769031 2.443021 5.613792 5.939123 11 12 13 14 15 11 O 0.000000 12 S 1.407706 0.000000 13 O 2.618029 1.408299 0.000000 14 C 3.315076 4.017962 4.881126 0.000000 15 H 3.795076 4.752070 5.716342 1.080566 0.000000 16 H 3.129825 3.746486 4.369533 1.080732 1.799589 17 C 3.714703 3.276113 3.432731 2.942067 4.022479 18 H 3.545783 3.316646 3.366613 2.704790 3.727549 19 H 4.356528 3.590990 3.389977 4.021983 5.102424 16 17 18 19 16 H 0.000000 17 C 2.703375 0.000000 18 H 2.092273 1.080281 0.000000 19 H 3.724757 1.080263 1.797063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942656 0.5658573 0.5162710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5850848194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 -0.000058 0.000046 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) = -0.130081255572E-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=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.10D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-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 -0.000022467 -0.000032075 -0.000024835 2 6 0.000007543 0.000002266 0.000033025 3 6 0.000084582 0.000001491 0.000113975 4 6 0.000113301 0.000001665 0.000068831 5 6 0.000101210 -0.000037797 0.000028993 6 6 0.000029868 -0.000044092 -0.000011045 7 1 -0.000010664 0.000000471 -0.000003858 8 1 -0.000002779 0.000003076 0.000002542 9 1 0.000011554 -0.000005832 0.000003414 10 1 0.000000226 -0.000005968 -0.000002613 11 8 -0.000417553 0.000070795 -0.000039783 12 16 -0.000479491 0.000091402 -0.000335868 13 8 0.000208409 -0.000122306 -0.000149513 14 6 0.000138805 0.000024001 0.000065791 15 1 0.000012881 0.000001012 0.000003774 16 1 0.000013493 0.000004127 0.000006961 17 6 0.000173697 0.000041594 0.000199738 18 1 0.000023698 0.000001791 0.000020229 19 1 0.000013689 0.000004378 0.000020242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479491 RMS 0.000116048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 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 21 Maximum DWI gradient std dev = 0.030193905 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.50130 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.724586 -1.196896 -0.542265 2 6 0 1.622506 -1.544793 0.149519 3 6 0 0.799229 -0.552193 0.862043 4 6 0 1.199546 0.874560 0.737636 5 6 0 2.430286 1.164759 -0.018006 6 6 0 3.146143 0.196676 -0.621514 7 1 0 3.336568 -1.933775 -1.060487 8 1 0 1.299167 -2.583165 0.221556 9 1 0 2.730783 2.211784 -0.068964 10 1 0 4.053399 0.413865 -1.182343 11 8 0 -2.005849 1.268920 -0.864999 12 16 0 -2.287589 -0.110047 -0.883488 13 8 0 -3.182717 -0.984468 -0.237653 14 6 0 0.484448 1.879100 1.271082 15 1 0 0.760514 2.919681 1.178600 16 1 0 -0.434319 1.737993 1.822371 17 6 0 -0.260540 -0.949679 1.586341 18 1 0 -0.888732 -0.277972 2.153076 19 1 0 -0.562759 -1.982122 1.684769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468749 1.473340 0.000000 4 C 2.873121 2.525480 1.487062 0.000000 5 C 2.436981 2.832357 2.526413 1.473069 0.000000 6 C 1.458093 2.438990 2.875718 2.469019 1.346796 7 H 1.089067 2.133876 3.470300 3.960663 3.392496 8 H 2.130019 1.089933 2.187466 3.497445 3.922213 9 H 3.441388 3.922739 3.498177 2.187112 1.090484 10 H 2.184032 3.394029 3.962626 3.470308 2.134015 11 O 5.344288 4.702254 3.763985 3.605345 4.517470 12 S 5.139997 4.291206 3.573628 3.969585 4.963117 13 O 5.918964 4.853250 4.153563 4.859156 6.014418 14 C 4.215234 3.778376 2.485475 1.343514 2.440966 15 H 4.874953 4.661928 3.486491 2.137690 2.701806 16 H 4.917699 4.219675 2.772873 2.142821 3.452760 17 C 3.674650 2.442229 1.343768 2.485960 3.779593 18 H 4.600582 3.453317 2.142703 2.773573 4.220303 19 H 4.047579 2.706221 2.139295 3.487607 4.664828 6 7 8 9 10 6 C 0.000000 7 H 2.183525 0.000000 8 H 3.442325 2.493260 0.000000 9 H 2.130374 4.305316 5.012530 0.000000 10 H 1.088492 2.457663 4.305684 2.494281 0.000000 11 O 5.268017 6.231924 5.190596 4.894726 6.127504 12 S 5.448683 5.915104 4.494692 5.589132 6.369609 13 O 6.449567 6.639225 4.780584 6.724133 7.430285 14 C 3.673838 5.301775 4.655865 2.636745 4.572047 15 H 4.043067 5.933431 5.611363 2.437108 4.764059 16 H 4.600863 6.001029 4.923413 3.717459 5.560687 17 C 4.218322 4.573109 2.638864 4.656489 5.304237 18 H 4.919741 5.560740 3.719084 4.923133 6.002359 19 H 4.880784 4.769016 2.443156 5.613541 5.938855 11 12 13 14 15 11 O 0.000000 12 S 1.407575 0.000000 13 O 2.618461 1.408180 0.000000 14 C 3.337176 4.035228 4.891258 0.000000 15 H 3.814980 4.766801 5.726886 1.080544 0.000000 16 H 3.148284 3.764510 4.382829 1.080724 1.799570 17 C 3.738630 3.303630 3.444893 2.942173 4.022530 18 H 3.570658 3.347495 3.387785 2.704903 3.727547 19 H 4.376425 3.616027 3.399294 4.022041 5.102443 16 17 18 19 16 H 0.000000 17 C 2.703607 0.000000 18 H 2.092839 1.080280 0.000000 19 H 3.724874 1.080260 1.797135 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861950 0.5632448 0.5144208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3077081026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000437 0.000004 0.000366 Rot= 1.000000 0.000048 -0.000057 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) = -0.130611486513E-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=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.72D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021198 -0.000031570 -0.000021480 2 6 0.000008099 0.000000841 0.000033402 3 6 0.000078815 -0.000001276 0.000110195 4 6 0.000104446 -0.000000141 0.000062370 5 6 0.000093646 -0.000036822 0.000025741 6 6 0.000027531 -0.000042672 -0.000010182 7 1 -0.000010133 0.000000466 -0.000003305 8 1 -0.000002479 0.000002795 0.000002683 9 1 0.000010657 -0.000005570 0.000003007 10 1 0.000000148 -0.000005713 -0.000002388 11 8 -0.000401323 0.000065437 -0.000029175 12 16 -0.000453625 0.000092435 -0.000309930 13 8 0.000210846 -0.000107463 -0.000152735 14 6 0.000124859 0.000021454 0.000054093 15 1 0.000011416 0.000000814 0.000002619 16 1 0.000012116 0.000003786 0.000005780 17 6 0.000169383 0.000037861 0.000190739 18 1 0.000023183 0.000001284 0.000019035 19 1 0.000013613 0.000004054 0.000019531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453625 RMS 0.000110282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032609414 at pt 286 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 10.77057 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723549 -1.198925 -0.543717 2 6 0 1.623117 -1.545189 0.151486 3 6 0 0.804782 -0.551637 0.868385 4 6 0 1.205850 0.874685 0.741423 5 6 0 2.435830 1.162873 -0.016269 6 6 0 3.148131 0.193783 -0.622358 7 1 0 3.331969 -1.936471 -1.065134 8 1 0 1.297567 -2.582893 0.223279 9 1 0 2.738666 2.209234 -0.066658 10 1 0 4.054703 0.409469 -1.184876 11 8 0 -2.024003 1.273874 -0.866338 12 16 0 -2.296486 -0.106718 -0.891853 13 8 0 -3.176484 -0.993456 -0.242271 14 6 0 0.491996 1.880439 1.274195 15 1 0 0.768762 2.920678 1.180225 16 1 0 -0.426287 1.740673 1.826617 17 6 0 -0.250924 -0.947916 1.599164 18 1 0 -0.875621 -0.275254 2.168621 19 1 0 -0.553820 -1.979995 1.699298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468741 1.473351 0.000000 4 C 2.873126 2.525456 1.487067 0.000000 5 C 2.437020 2.832356 2.526356 1.473092 0.000000 6 C 1.458111 2.438960 2.875631 2.469004 1.346793 7 H 1.089049 2.133880 3.470294 3.960635 3.392509 8 H 2.130041 1.089939 2.187465 3.497389 3.922217 9 H 3.441418 3.922720 3.498088 2.187131 1.090468 10 H 2.184030 3.393989 3.962524 3.470305 2.134012 11 O 5.362655 4.720653 3.787318 3.629903 4.541481 12 S 5.149259 4.303608 3.593641 3.987117 4.977281 13 O 5.911300 4.847228 4.156830 4.864406 6.016552 14 C 4.215105 3.778205 2.485459 1.343493 2.441043 15 H 4.874863 4.661780 3.486475 2.137680 2.701961 16 H 4.917437 4.219362 2.772801 2.142767 3.452796 17 C 3.674565 2.442240 1.343722 2.485917 3.779378 18 H 4.600431 3.453297 2.142604 2.773405 4.219912 19 H 4.047509 2.706258 2.139257 3.487572 4.664632 6 7 8 9 10 6 C 0.000000 7 H 2.183536 0.000000 8 H 3.442327 2.493323 0.000000 9 H 2.130377 4.305327 5.012516 0.000000 10 H 1.088494 2.457665 4.305685 2.494298 0.000000 11 O 5.289338 6.247582 5.205262 4.919086 6.148117 12 S 5.459559 5.920941 4.504685 5.603333 6.378865 13 O 6.446298 6.627695 4.770763 6.728823 7.426087 14 C 3.673796 5.301576 4.655610 2.636953 4.572053 15 H 4.043100 5.933259 5.611120 2.437497 4.764166 16 H 4.600740 6.000676 4.922966 3.717656 5.560618 17 C 4.218081 4.573057 2.638946 4.656201 5.303941 18 H 4.919364 5.560632 3.719180 4.922624 6.001906 19 H 4.880557 4.768997 2.443308 5.613261 5.938558 11 12 13 14 15 11 O 0.000000 12 S 1.407456 0.000000 13 O 2.618865 1.408068 0.000000 14 C 3.358579 4.051690 4.900681 0.000000 15 H 3.834048 4.780626 5.736628 1.080522 0.000000 16 H 3.165850 3.781611 4.395377 1.080716 1.799548 17 C 3.762827 3.331232 3.457146 2.942299 4.022597 18 H 3.595769 3.378426 3.409132 2.705066 3.727587 19 H 4.396771 3.641445 3.409006 4.022113 5.102475 16 17 18 19 16 H 0.000000 17 C 2.703886 0.000000 18 H 2.093521 1.080278 0.000000 19 H 3.725030 1.080259 1.797210 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782828 0.5606955 0.5125964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0359338884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000431 -0.000004 0.000359 Rot= 1.000000 0.000054 -0.000056 0.000043 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) = -0.131114299532E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019920 -0.000031122 -0.000018184 2 6 0.000008342 -0.000000398 0.000033491 3 6 0.000072987 -0.000003390 0.000105817 4 6 0.000096087 -0.000001510 0.000056243 5 6 0.000086683 -0.000035830 0.000022729 6 6 0.000025536 -0.000041454 -0.000009189 7 1 -0.000009590 0.000000424 -0.000002765 8 1 -0.000002224 0.000002549 0.000002788 9 1 0.000009835 -0.000005330 0.000002629 10 1 0.000000105 -0.000005497 -0.000002152 11 8 -0.000386491 0.000059220 -0.000019537 12 16 -0.000426934 0.000092862 -0.000282976 13 8 0.000212508 -0.000093429 -0.000155834 14 6 0.000112358 0.000019223 0.000043555 15 1 0.000010123 0.000000601 0.000001616 16 1 0.000010886 0.000003489 0.000004714 17 6 0.000163808 0.000034879 0.000180635 18 1 0.000022513 0.000000884 0.000017742 19 1 0.000013388 0.000003830 0.000018678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426934 RMS 0.000104586 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035210338 at pt 286 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.03983 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722543 -1.201031 -0.545033 2 6 0 1.623763 -1.545675 0.153566 3 6 0 0.810320 -0.551170 0.874720 4 6 0 1.211987 0.874740 0.745011 5 6 0 2.441252 1.160921 -0.014642 6 6 0 3.150087 0.190819 -0.623165 7 1 0 3.327449 -1.939243 -1.069552 8 1 0 1.296048 -2.582715 0.225187 9 1 0 2.746374 2.206626 -0.064531 10 1 0 4.056002 0.405000 -1.187318 11 8 0 -2.042434 1.278989 -0.867285 12 16 0 -2.305211 -0.103222 -0.900042 13 8 0 -3.169855 -1.002432 -0.247223 14 6 0 0.499173 1.881716 1.276814 15 1 0 0.776516 2.921629 1.181186 16 1 0 -0.418684 1.743291 1.830264 17 6 0 -0.241234 -0.946251 1.612026 18 1 0 -0.862409 -0.272643 2.184206 19 1 0 -0.544702 -1.977985 1.713983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468727 1.473361 0.000000 4 C 2.873120 2.525425 1.487070 0.000000 5 C 2.437059 2.832357 2.526293 1.473114 0.000000 6 C 1.458130 2.438931 2.875537 2.468984 1.346790 7 H 1.089031 2.133884 3.470285 3.960596 3.392521 8 H 2.130065 1.089945 2.187465 3.497324 3.922222 9 H 3.441450 3.922701 3.497990 2.187150 1.090453 10 H 2.184028 3.393949 3.962412 3.470298 2.134011 11 O 5.381390 4.739394 3.810810 3.654335 4.565565 12 S 5.158443 4.315969 3.613444 4.004159 4.991083 13 O 5.903261 4.840920 4.159830 4.869172 6.018198 14 C 4.214953 3.778015 2.485442 1.343473 2.441122 15 H 4.874749 4.661612 3.486458 2.137671 2.702118 16 H 4.917151 4.219028 2.772736 2.142719 3.452835 17 C 3.674478 2.442258 1.343680 2.485875 3.779147 18 H 4.600276 3.453283 2.142511 2.773245 4.219504 19 H 4.047431 2.706294 2.139217 3.487535 4.664418 6 7 8 9 10 6 C 0.000000 7 H 2.183548 0.000000 8 H 3.442332 2.493390 0.000000 9 H 2.130383 4.305339 5.012502 0.000000 10 H 1.088496 2.457669 4.305689 2.494319 0.000000 11 O 5.310930 6.263671 5.220318 4.943441 6.169052 12 S 5.470228 5.926767 4.514764 5.617116 6.387945 13 O 6.442580 6.615799 4.760752 6.732993 7.421432 14 C 3.673744 5.301350 4.655328 2.637175 4.572053 15 H 4.043123 5.933056 5.610851 2.437905 4.764269 16 H 4.600609 6.000292 4.922490 3.717866 5.560543 17 C 4.217826 4.573006 2.639047 4.655887 5.303625 18 H 4.918969 5.560523 3.719292 4.922084 6.001428 19 H 4.880310 4.768974 2.443475 5.612955 5.938235 11 12 13 14 15 11 O 0.000000 12 S 1.407349 0.000000 13 O 2.619243 1.407963 0.000000 14 C 3.379380 4.067340 4.909456 0.000000 15 H 3.852399 4.793566 5.745646 1.080501 0.000000 16 H 3.182594 3.797784 4.407253 1.080708 1.799524 17 C 3.787215 3.358748 3.469406 2.942442 4.022677 18 H 3.620996 3.409248 3.430560 2.705277 3.727666 19 H 4.417468 3.667050 3.418985 4.022198 5.102519 16 17 18 19 16 H 0.000000 17 C 2.704210 0.000000 18 H 2.094315 1.080277 0.000000 19 H 3.725224 1.080260 1.797287 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705550 0.5582122 0.5107967 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7699913789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000424 -0.000012 0.000351 Rot= 1.000000 0.000059 -0.000055 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) = -0.131590165516E-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=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-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 -0.000018620 -0.000030715 -0.000014938 2 6 0.000008292 -0.000001464 0.000033287 3 6 0.000067120 -0.000004872 0.000100828 4 6 0.000088189 -0.000002463 0.000050414 5 6 0.000080266 -0.000034816 0.000019922 6 6 0.000023848 -0.000040407 -0.000008086 7 1 -0.000009031 0.000000348 -0.000002236 8 1 -0.000002013 0.000002337 0.000002860 9 1 0.000009081 -0.000005112 0.000002276 10 1 0.000000092 -0.000005315 -0.000001903 11 8 -0.000372806 0.000051932 -0.000010639 12 16 -0.000399486 0.000092831 -0.000255220 13 8 0.000213444 -0.000080046 -0.000158765 14 6 0.000101184 0.000017300 0.000034085 15 1 0.000008993 0.000000380 0.000000755 16 1 0.000009792 0.000003235 0.000003749 17 6 0.000156962 0.000032569 0.000169545 18 1 0.000021684 0.000000590 0.000016373 19 1 0.000013009 0.000003686 0.000017693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399486 RMS 0.000098957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038061495 at pt 286 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.30910 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.721572 -1.203228 -0.546198 2 6 0 1.624426 -1.546245 0.155751 3 6 0 0.815819 -0.550772 0.881012 4 6 0 1.217966 0.874736 0.748391 5 6 0 2.446571 1.158901 -0.013125 6 6 0 3.152026 0.187768 -0.623922 7 1 0 3.323014 -1.942114 -1.073706 8 1 0 1.294580 -2.582623 0.227275 9 1 0 2.753938 2.203952 -0.062588 10 1 0 4.057320 0.400431 -1.189649 11 8 0 -2.061208 1.284259 -0.867823 12 16 0 -2.313722 -0.099570 -0.908009 13 8 0 -3.162819 -1.011424 -0.252537 14 6 0 0.506016 1.882950 1.278956 15 1 0 0.783840 2.922547 1.181522 16 1 0 -0.411476 1.745875 1.833329 17 6 0 -0.231537 -0.944643 1.624840 18 1 0 -0.849176 -0.270083 2.199720 19 1 0 -0.535496 -1.976043 1.728724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.468709 1.473369 0.000000 4 C 2.873104 2.525388 1.487072 0.000000 5 C 2.437097 2.832358 2.526225 1.473135 0.000000 6 C 1.458150 2.438904 2.875436 2.468959 1.346788 7 H 1.089014 2.133888 3.470272 3.960544 3.392533 8 H 2.130093 1.089951 2.187466 3.497251 3.922228 9 H 3.441482 3.922683 3.497883 2.187169 1.090437 10 H 2.184027 3.393910 3.962292 3.470288 2.134010 11 O 5.400557 4.758504 3.834455 3.678700 4.589803 12 S 5.167510 4.328218 3.632934 4.020666 5.004494 13 O 5.894835 4.834299 4.162534 4.873473 6.019376 14 C 4.214780 3.777805 2.485425 1.343453 2.441203 15 H 4.874612 4.661426 3.486441 2.137662 2.702278 16 H 4.916843 4.218675 2.772678 2.142674 3.452878 17 C 3.674388 2.442283 1.343640 2.485833 3.778901 18 H 4.600116 3.453274 2.142424 2.773093 4.219079 19 H 4.047345 2.706332 2.139174 3.487496 4.664186 6 7 8 9 10 6 C 0.000000 7 H 2.183561 0.000000 8 H 3.442340 2.493461 0.000000 9 H 2.130392 4.305354 5.012489 0.000000 10 H 1.088499 2.457675 4.305696 2.494346 0.000000 11 O 5.332878 6.280264 5.235774 4.967883 6.190405 12 S 5.480664 5.932556 4.524850 5.630464 6.396836 13 O 6.438420 6.603524 4.750504 6.736671 7.416328 14 C 3.673684 5.301095 4.655020 2.637410 4.572049 15 H 4.043137 5.932823 5.610557 2.438335 4.764368 16 H 4.600471 5.999878 4.921984 3.718088 5.560464 17 C 4.217557 4.572957 2.639167 4.655547 5.303289 18 H 4.918557 5.560411 3.719418 4.921515 6.000926 19 H 4.880045 4.768948 2.443659 5.612622 5.937886 11 12 13 14 15 11 O 0.000000 12 S 1.407253 0.000000 13 O 2.619597 1.407866 0.000000 14 C 3.399666 4.082172 4.917645 0.000000 15 H 3.870155 4.805645 5.754022 1.080482 0.000000 16 H 3.198582 3.813022 4.418532 1.080700 1.799497 17 C 3.811702 3.385996 3.481583 2.942602 4.022771 18 H 3.646207 3.439760 3.451969 2.705533 3.727782 19 H 4.438404 3.692642 3.429098 4.022297 5.102574 16 17 18 19 16 H 0.000000 17 C 2.704576 0.000000 18 H 2.095212 1.080275 0.000000 19 H 3.725452 1.080263 1.797368 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5630386 0.5557984 0.5090211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5101672192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000416 -0.000018 0.000342 Rot= 1.000000 0.000064 -0.000054 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) = -0.132039471195E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.36D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-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 -0.000017294 -0.000030327 -0.000011767 2 6 0.000007965 -0.000002363 0.000032810 3 6 0.000061266 -0.000005758 0.000095274 4 6 0.000080734 -0.000003035 0.000044836 5 6 0.000074345 -0.000033776 0.000017304 6 6 0.000022436 -0.000039504 -0.000006880 7 1 -0.000008457 0.000000239 -0.000001725 8 1 -0.000001842 0.000002159 0.000002894 9 1 0.000008385 -0.000004914 0.000001945 10 1 0.000000108 -0.000005164 -0.000001644 11 8 -0.000360022 0.000043398 -0.000002282 12 16 -0.000371505 0.000092511 -0.000226985 13 8 0.000213716 -0.000067177 -0.000161496 14 6 0.000091224 0.000015682 0.000025598 15 1 0.000008012 0.000000166 0.000000024 16 1 0.000008823 0.000003022 0.000002874 17 6 0.000148915 0.000030838 0.000157668 18 1 0.000020703 0.000000394 0.000014951 19 1 0.000012488 0.000003611 0.000016603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371505 RMS 0.000093427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041231468 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.57836 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720637 -1.205528 -0.547197 2 6 0 1.625088 -1.546894 0.158033 3 6 0 0.821247 -0.550421 0.887224 4 6 0 1.223795 0.874688 0.751552 5 6 0 2.451804 1.156807 -0.011721 6 6 0 3.153967 0.184612 -0.624615 7 1 0 3.318673 -1.945109 -1.077561 8 1 0 1.293131 -2.582607 0.229533 9 1 0 2.761385 2.201204 -0.060831 10 1 0 4.058685 0.395731 -1.191845 11 8 0 -2.080386 1.289677 -0.867927 12 16 0 -2.321980 -0.095773 -0.915709 13 8 0 -3.155364 -1.020460 -0.258246 14 6 0 0.512561 1.884163 1.280629 15 1 0 0.790796 2.923448 1.181267 16 1 0 -0.404629 1.748459 1.835824 17 6 0 -0.221905 -0.943048 1.637523 18 1 0 -0.836006 -0.267521 2.215047 19 1 0 -0.526298 -1.974120 1.743423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468686 1.473377 0.000000 4 C 2.873079 2.525344 1.487074 0.000000 5 C 2.437135 2.832362 2.526152 1.473154 0.000000 6 C 1.458169 2.438878 2.875329 2.468928 1.346787 7 H 1.088997 2.133893 3.470256 3.960483 3.392544 8 H 2.130124 1.089958 2.187467 3.497170 3.922236 9 H 3.441516 3.922666 3.497768 2.187189 1.090421 10 H 2.184027 3.393871 3.962164 3.470273 2.134009 11 O 5.420215 4.777998 3.858236 3.703044 4.614270 12 S 5.176421 4.340279 3.652006 4.036591 5.017486 13 O 5.886012 4.827333 4.164910 4.877327 6.020100 14 C 4.214586 3.777577 2.485408 1.343434 2.441287 15 H 4.874456 4.661224 3.486424 2.137653 2.702442 16 H 4.916514 4.218304 2.772627 2.142635 3.452924 17 C 3.674295 2.442315 1.343603 2.485791 3.778639 18 H 4.599951 3.453271 2.142342 2.772948 4.218637 19 H 4.047253 2.706371 2.139129 3.487455 4.663939 6 7 8 9 10 6 C 0.000000 7 H 2.183575 0.000000 8 H 3.442351 2.493535 0.000000 9 H 2.130402 4.305370 5.012477 0.000000 10 H 1.088501 2.457683 4.305705 2.494376 0.000000 11 O 5.355261 6.297430 5.251630 4.992497 6.212266 12 S 5.490842 5.938283 4.534860 5.643361 6.405522 13 O 6.433824 6.590859 4.739973 6.739883 7.410784 14 C 3.673616 5.300816 4.654688 2.637658 4.572041 15 H 4.043144 5.932564 5.610239 2.438784 4.764464 16 H 4.600325 5.999436 4.921452 3.718323 5.560380 17 C 4.217274 4.572909 2.639303 4.655185 5.302933 18 H 4.918129 5.560299 3.719558 4.920919 6.000401 19 H 4.879762 4.768920 2.443858 5.612265 5.937513 11 12 13 14 15 11 O 0.000000 12 S 1.407168 0.000000 13 O 2.619928 1.407776 0.000000 14 C 3.419515 4.096177 4.925307 0.000000 15 H 3.887427 4.816884 5.761839 1.080463 0.000000 16 H 3.213862 3.827317 4.429287 1.080692 1.799468 17 C 3.836182 3.412796 3.493582 2.942777 4.022875 18 H 3.671250 3.469762 3.473258 2.705830 3.727931 19 H 4.459451 3.718016 3.439206 4.022406 5.102639 16 17 18 19 16 H 0.000000 17 C 2.704981 0.000000 18 H 2.096204 1.080273 0.000000 19 H 3.725713 1.080268 1.797450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557625 0.5534583 0.5072692 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2568328852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 -0.000052 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) = -0.132462663287E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.87D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.66D-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 -0.000015959 -0.000029936 -0.000008697 2 6 0.000007383 -0.000003103 0.000032077 3 6 0.000055487 -0.000006102 0.000089213 4 6 0.000073711 -0.000003261 0.000039509 5 6 0.000068884 -0.000032705 0.000014870 6 6 0.000021275 -0.000038723 -0.000005595 7 1 -0.000007867 0.000000102 -0.000001239 8 1 -0.000001707 0.000002012 0.000002898 9 1 0.000007745 -0.000004735 0.000001634 10 1 0.000000145 -0.000005042 -0.000001377 11 8 -0.000347900 0.000033430 0.000005694 12 16 -0.000343307 0.000092170 -0.000198708 13 8 0.000213365 -0.000054747 -0.000163970 14 6 0.000082366 0.000014351 0.000018000 15 1 0.000007165 -0.000000036 -0.000000596 16 1 0.000007969 0.000002849 0.000002082 17 6 0.000139818 0.000029604 0.000145258 18 1 0.000019588 0.000000285 0.000013511 19 1 0.000011840 0.000003588 0.000015436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347900 RMS 0.000088056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044793250 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.84762 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719739 -1.207943 -0.548013 2 6 0 1.625728 -1.547616 0.160404 3 6 0 0.826573 -0.550094 0.893317 4 6 0 1.229479 0.874610 0.754480 5 6 0 2.456969 1.154635 -0.010432 6 6 0 3.155926 0.181335 -0.625232 7 1 0 3.314436 -1.948252 -1.081078 8 1 0 1.291668 -2.582656 0.231953 9 1 0 2.768746 2.198375 -0.059268 10 1 0 4.060124 0.390869 -1.193881 11 8 0 -2.100017 1.295227 -0.867553 12 16 0 -2.329943 -0.091843 -0.923100 13 8 0 -3.147479 -1.029564 -0.264380 14 6 0 0.518840 1.885375 1.281842 15 1 0 0.797447 2.924347 1.180449 16 1 0 -0.398113 1.751078 1.837754 17 6 0 -0.212411 -0.941421 1.649987 18 1 0 -0.822985 -0.264899 2.230076 19 1 0 -0.517207 -1.972165 1.757978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468659 1.473384 0.000000 4 C 2.873046 2.525296 1.487074 0.000000 5 C 2.437174 2.832367 2.526075 1.473172 0.000000 6 C 1.458189 2.438853 2.875216 2.468893 1.346785 7 H 1.088980 2.133898 3.470236 3.960412 3.392556 8 H 2.130157 1.089965 2.187470 3.497083 3.922247 9 H 3.441551 3.922651 3.497647 2.187209 1.090405 10 H 2.184028 3.393832 3.962028 3.470255 2.134010 11 O 5.440406 4.797877 3.882113 3.727392 4.639024 12 S 5.185138 4.352078 3.670553 4.051887 5.030029 13 O 5.876778 4.819992 4.166923 4.880750 6.020387 14 C 4.214374 3.777334 2.485389 1.343415 2.441372 15 H 4.874281 4.661008 3.486407 2.137644 2.702609 16 H 4.916167 4.217916 2.772582 2.142600 3.452975 17 C 3.674200 2.442352 1.343568 2.485750 3.778364 18 H 4.599783 3.453274 2.142265 2.772809 4.218181 19 H 4.047154 2.706410 2.139082 3.487413 4.663676 6 7 8 9 10 6 C 0.000000 7 H 2.183589 0.000000 8 H 3.442364 2.493613 0.000000 9 H 2.130415 4.305390 5.012467 0.000000 10 H 1.088504 2.457694 4.305718 2.494410 0.000000 11 O 5.378142 6.315223 5.267866 5.017355 6.234717 12 S 5.500737 5.943923 4.544707 5.655787 6.413992 13 O 6.428796 6.577791 4.729109 6.742654 7.404806 14 C 3.673541 5.300513 4.654335 2.637920 4.572029 15 H 4.043145 5.932281 5.609900 2.439253 4.764559 16 H 4.600173 5.998970 4.920895 3.718570 5.560294 17 C 4.216978 4.572862 2.639456 4.654801 5.302560 18 H 4.917686 5.560185 3.719711 4.920299 5.999856 19 H 4.879463 4.768889 2.444071 5.611887 5.937118 11 12 13 14 15 11 O 0.000000 12 S 1.407094 0.000000 13 O 2.620238 1.407692 0.000000 14 C 3.438981 4.109346 4.932502 0.000000 15 H 3.904311 4.827306 5.769175 1.080446 0.000000 16 H 3.228461 3.840655 4.439589 1.080684 1.799437 17 C 3.860526 3.438968 3.505310 2.942965 4.022990 18 H 3.695958 3.499055 3.494323 2.706164 3.728110 19 H 4.480463 3.742967 3.449169 4.022526 5.102713 16 17 18 19 16 H 0.000000 17 C 2.705420 0.000000 18 H 2.097283 1.080271 0.000000 19 H 3.726001 1.080275 1.797535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487573 0.5511967 0.5055414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0104712915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\Exo Xyl\IRC TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 -0.000050 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) = -0.132860355006E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014631 -0.000029525 -0.000005773 2 6 0.000006568 -0.000003687 0.000031116 3 6 0.000049853 -0.000005977 0.000082787 4 6 0.000067119 -0.000003186 0.000034427 5 6 0.000063860 -0.000031614 0.000012625 6 6 0.000020326 -0.000038041 -0.000004259 7 1 -0.000007268 -0.000000057 -0.000000785 8 1 -0.000001606 0.000001901 0.000002870 9 1 0.000007160 -0.000004575 0.000001351 10 1 0.000000201 -0.000004943 -0.000001103 11 8 -0.000336224 0.000021891 0.000013414 12 16 -0.000315362 0.000091984 -0.000170798 13 8 0.000212509 -0.000042618 -0.000166208 14 6 0.000074503 0.000013301 0.000011195 15 1 0.000006440 -0.000000214 -0.000001117 16 1 0.000007217 0.000002711 0.000001364 17 6 0.000129895 0.000028790 0.000132603 18 1 0.000018360 0.000000250 0.000012075 19 1 0.000011080 0.000003610 0.000014214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336224 RMS 0.000082924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048866364 at pt 381 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 12.11688 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.11688 2 -0.00952 -11.84762 3 -0.00948 -11.57836 4 -0.00943 -11.30910 5 -0.00938 -11.03983 6 -0.00933 -10.77057 7 -0.00928 -10.50130 8 -0.00922 -10.23204 9 -0.00917 -9.96277 10 -0.00910 -9.69351 11 -0.00904 -9.42425 12 -0.00897 -9.15499 13 -0.00890 -8.88573 14 -0.00882 -8.61646 15 -0.00874 -8.34720 16 -0.00865 -8.07792 17 -0.00856 -7.80865 18 -0.00846 -7.53937 19 -0.00835 -7.27009 20 -0.00823 -7.00080 21 -0.00811 -6.73152 22 -0.00798 -6.46223 23 -0.00784 -6.19295 24 -0.00768 -5.92366 25 -0.00752 -5.65438 26 -0.00735 -5.38510 27 -0.00716 -5.11582 28 -0.00695 -4.84654 29 -0.00673 -4.57726 30 -0.00649 -4.30798 31 -0.00623 -4.03871 32 -0.00595 -3.76943 33 -0.00564 -3.50016 34 -0.00531 -3.23089 35 -0.00494 -2.96163 36 -0.00455 -2.69236 37 -0.00411 -2.42311 38 -0.00365 -2.15385 39 -0.00315 -1.88460 40 -0.00262 -1.61535 41 -0.00207 -1.34610 42 -0.00151 -1.07685 43 -0.00098 -0.80762 44 -0.00050 -0.53839 45 -0.00015 -0.26920 46 0.00000 0.00000 47 -0.00020 0.26921 48 -0.00092 0.53835 49 -0.00238 0.80755 50 -0.00480 1.07678 51 -0.00830 1.34603 52 -0.01288 1.61529 53 -0.01836 1.88455 54 -0.02448 2.15381 55 -0.03092 2.42307 56 -0.03736 2.69233 57 -0.04349 2.96155 58 -0.04900 3.23069 59 -0.05368 3.49962 60 -0.05742 3.76810 61 -0.06031 4.03617 62 -0.06254 4.30436 63 -0.06426 4.57259 64 -0.06563 4.84085 65 -0.06674 5.10942 66 -0.06767 5.37825 67 -0.06845 5.64718 68 -0.06911 5.91610 69 -0.06967 6.18497 70 -0.07014 6.45380 71 -0.07056 6.72265 72 -0.07092 6.99157 73 -0.07125 7.26060 74 -0.07155 7.52969 75 -0.07183 7.79884 76 -0.07209 8.06802 77 -0.07234 8.33722 78 -0.07256 8.60644 79 -0.07278 8.87566 80 -0.07298 9.14489 81 -0.07318 9.41413 82 -0.07336 9.68338 83 -0.07353 9.95264 84 -0.07369 10.22190 85 -0.07385 10.49117 86 -0.07400 10.76045 87 -0.07413 11.02973 88 -0.07426 11.29901 89 -0.07438 11.56829 90 -0.07450 11.83757 91 -0.07460 12.10686 92 -0.07470 12.37614 93 -0.07479 12.64543 94 -0.07486 12.91471 95 -0.07494 13.18399 96 -0.07500 13.45328 97 -0.07506 13.72256 98 -0.07510 13.99185 99 -0.07514 14.26113 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719739 -1.207943 -0.548013 2 6 0 1.625728 -1.547616 0.160404 3 6 0 0.826573 -0.550094 0.893317 4 6 0 1.229479 0.874610 0.754480 5 6 0 2.456969 1.154635 -0.010432 6 6 0 3.155926 0.181335 -0.625232 7 1 0 3.314436 -1.948252 -1.081078 8 1 0 1.291668 -2.582656 0.231953 9 1 0 2.768746 2.198375 -0.059268 10 1 0 4.060124 0.390869 -1.193881 11 8 0 -2.100017 1.295227 -0.867553 12 16 0 -2.329943 -0.091843 -0.923100 13 8 0 -3.147479 -1.029564 -0.264380 14 6 0 0.518840 1.885375 1.281842 15 1 0 0.797447 2.924347 1.180449 16 1 0 -0.398113 1.751078 1.837754 17 6 0 -0.212411 -0.941421 1.649987 18 1 0 -0.822985 -0.264899 2.230076 19 1 0 -0.517207 -1.972165 1.757978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468659 1.473384 0.000000 4 C 2.873046 2.525296 1.487074 0.000000 5 C 2.437174 2.832367 2.526075 1.473172 0.000000 6 C 1.458189 2.438853 2.875216 2.468893 1.346785 7 H 1.088980 2.133898 3.470236 3.960412 3.392556 8 H 2.130157 1.089965 2.187470 3.497083 3.922247 9 H 3.441551 3.922651 3.497647 2.187209 1.090405 10 H 2.184028 3.393832 3.962028 3.470255 2.134010 11 O 5.440406 4.797877 3.882113 3.727392 4.639024 12 S 5.185138 4.352078 3.670553 4.051887 5.030029 13 O 5.876778 4.819992 4.166923 4.880750 6.020387 14 C 4.214374 3.777334 2.485389 1.343415 2.441372 15 H 4.874281 4.661008 3.486407 2.137644 2.702609 16 H 4.916167 4.217916 2.772582 2.142600 3.452975 17 C 3.674200 2.442352 1.343568 2.485750 3.778364 18 H 4.599783 3.453274 2.142265 2.772809 4.218181 19 H 4.047154 2.706410 2.139082 3.487413 4.663676 6 7 8 9 10 6 C 0.000000 7 H 2.183589 0.000000 8 H 3.442364 2.493613 0.000000 9 H 2.130415 4.305390 5.012467 0.000000 10 H 1.088504 2.457694 4.305718 2.494410 0.000000 11 O 5.378142 6.315223 5.267866 5.017355 6.234717 12 S 5.500737 5.943923 4.544707 5.655787 6.413992 13 O 6.428796 6.577791 4.729109 6.742654 7.404806 14 C 3.673541 5.300513 4.654335 2.637920 4.572029 15 H 4.043145 5.932281 5.609900 2.439253 4.764559 16 H 4.600173 5.998970 4.920895 3.718570 5.560294 17 C 4.216978 4.572862 2.639456 4.654801 5.302560 18 H 4.917686 5.560185 3.719711 4.920299 5.999856 19 H 4.879463 4.768889 2.444071 5.611887 5.937118 11 12 13 14 15 11 O 0.000000 12 S 1.407094 0.000000 13 O 2.620238 1.407692 0.000000 14 C 3.438981 4.109346 4.932502 0.000000 15 H 3.904311 4.827306 5.769175 1.080446 0.000000 16 H 3.228461 3.840655 4.439589 1.080684 1.799437 17 C 3.860526 3.438968 3.505310 2.942965 4.022990 18 H 3.695958 3.499055 3.494323 2.706164 3.728110 19 H 4.480463 3.742967 3.449169 4.022526 5.102713 16 17 18 19 16 H 0.000000 17 C 2.705420 0.000000 18 H 2.097283 1.080271 0.000000 19 H 3.726001 1.080275 1.797535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487573 0.5511967 0.5055414 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01228 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54388 -0.52774 -0.52335 -0.50565 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31869 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09440 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21171 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30076 0.30884 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.123515 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.188135 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930880 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.968053 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155894 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 0.854834 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847518 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849364 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851858 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.570565 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.854287 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 6.576600 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.330051 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842799 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840991 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.389947 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838012 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 0.837124 Mulliken charges: 1 1 C -0.123515 2 C -0.188135 3 C 0.069120 4 C 0.031947 5 C -0.149572 6 C -0.155894 7 H 0.145166 8 H 0.152482 9 H 0.150636 10 H 0.148142 11 O -0.570565 12 S 1.145713 13 O -0.576600 14 C -0.330051 15 H 0.157201 16 H 0.159009 17 C -0.389947 18 H 0.161988 19 H 0.162876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021651 2 C -0.035653 3 C 0.069120 4 C 0.031947 5 C 0.001064 6 C -0.007752 11 O -0.570565 12 S 1.145713 13 O -0.576600 14 C -0.013841 17 C -0.065083 APT charges: 1 1 C -0.123515 2 C -0.188135 3 C 0.069120 4 C 0.031947 5 C -0.149572 6 C -0.155894 7 H 0.145166 8 H 0.152482 9 H 0.150636 10 H 0.148142 11 O -0.570565 12 S 1.145713 13 O -0.576600 14 C -0.330051 15 H 0.157201 16 H 0.159009 17 C -0.389947 18 H 0.161988 19 H 0.162876 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021651 2 C -0.035653 3 C 0.069120 4 C 0.031947 5 C 0.001064 6 C -0.007752 11 O -0.570565 12 S 1.145713 13 O -0.576600 14 C -0.013841 17 C -0.065083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1787 Y= 0.1591 Z= -1.4939 Tot= 1.9095 N-N= 3.220104712915D+02 E-N=-5.727569206069D+02 KE=-3.406296956322D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.254 13.836 114.537 -39.654 -1.423 43.574 This type of calculation cannot be archived. I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 5 minutes 34.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 13:19:48 2017.