Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11988. 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 16-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.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 -2.3839 0.51084 0. C -2.38378 -0.949 -0.00015 C -3.52936 -1.63282 0.58619 C -4.58059 -0.94337 1.09151 C -4.58068 0.50461 1.09174 C -3.52956 1.19434 0.58656 C -1.24273 1.19425 -0.34541 C -1.24246 -1.63215 -0.34569 H -3.51158 -2.72257 0.5858 H -5.44733 -1.45133 1.51321 H -5.44743 1.01233 1.51368 H -3.5119 2.28408 0.58653 H -0.5502 0.87344 -1.11783 H -0.55016 -1.31116 -1.11825 S 0.08317 -0.21928 1.01559 O -0.30552 -0.21946 2.38544 O 1.39805 -0.21915 0.46446 H -1.12645 2.24661 -0.11281 H -1.12598 -2.68452 -0.11324 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 -2.383901 0.510836 0.000000 2 6 0 -2.383782 -0.949003 -0.000146 3 6 0 -3.529356 -1.632819 0.586186 4 6 0 -4.580593 -0.943373 1.091512 5 6 0 -4.580678 0.504609 1.091737 6 6 0 -3.529557 1.194337 0.586557 7 6 0 -1.242732 1.194255 -0.345405 8 6 0 -1.242462 -1.632154 -0.345689 9 1 0 -3.511583 -2.722566 0.585795 10 1 0 -5.447332 -1.451327 1.513210 11 1 0 -5.447435 1.012329 1.513681 12 1 0 -3.511901 2.284085 0.586525 13 1 0 -0.550203 0.873445 -1.117828 14 1 0 -0.550161 -1.311158 -1.118253 15 16 0 0.083167 -0.219282 1.015587 16 8 0 -0.305521 -0.219460 2.385442 17 8 0 1.398053 -0.219151 0.464457 18 1 0 -1.126450 2.246606 -0.112811 19 1 0 -1.125985 -2.684519 -0.113242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500188 1.457302 0.000000 4 C 2.851592 2.453106 1.354913 0.000000 5 C 2.453112 2.851587 2.435048 1.447982 0.000000 6 C 1.457309 2.500185 2.827156 2.435048 1.354912 7 C 1.374275 2.452499 3.753513 4.216100 3.699037 8 C 2.452507 1.374302 2.469469 3.699065 4.216116 9 H 3.474149 2.181923 1.089892 2.136366 3.437092 10 H 3.940114 3.453681 2.137977 1.089533 2.180462 11 H 3.453689 3.940110 3.396481 2.180461 1.089534 12 H 2.181927 3.474146 3.916943 3.437092 2.136366 13 H 2.177952 2.816477 4.249750 4.942272 4.611176 14 H 2.816515 2.177954 3.447344 4.611151 4.942280 15 S 2.766029 2.765871 3.902921 4.720247 4.720304 16 O 3.247049 3.246911 3.953229 4.524881 4.524922 17 O 3.879662 3.879538 5.127634 6.054907 6.054959 18 H 2.146347 3.435912 4.616546 4.853603 4.051812 19 H 3.435909 2.146360 2.715044 4.051831 4.853598 6 7 8 9 10 6 C 0.000000 7 C 2.469438 0.000000 8 C 3.753523 2.826409 0.000000 9 H 3.916944 4.621288 2.684319 0.000000 10 H 3.396481 5.303981 4.600993 2.494649 0.000000 11 H 2.137976 4.600959 5.303993 4.307892 2.463656 12 H 1.089891 2.684278 4.621288 5.006651 4.307893 13 H 3.447383 1.085888 2.711724 4.960181 6.025678 14 H 4.249786 2.711834 1.085898 3.696738 5.561163 15 S 3.903096 2.368205 2.367820 4.401520 5.687880 16 O 3.953380 3.214729 3.214442 4.447820 5.358778 17 O 5.127787 3.102795 3.102456 5.512380 7.034020 18 H 2.715015 1.084004 3.887476 5.556040 5.915122 19 H 4.616536 3.887469 1.084007 2.486198 4.779137 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561206 3.696807 0.000000 14 H 6.025692 4.960236 2.184603 0.000000 15 S 5.687928 4.401756 2.479248 2.479228 0.000000 16 O 5.358783 4.448001 3.677936 3.677979 1.423932 17 O 7.034069 5.512598 2.737352 2.737332 1.425717 18 H 4.779103 2.486132 1.796578 3.741752 2.969353 19 H 5.915107 5.556014 3.741634 1.796591 2.968787 16 17 18 19 16 O 0.000000 17 O 2.567557 0.000000 18 H 3.605090 3.575795 0.000000 19 H 3.604594 3.575268 4.931125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0053296 0.7010738 0.6545917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7090951376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174419548E-02 A.U. after 22 cycles NFock= 21 Conv=0.34D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.04D-08 Max=7.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948767 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948811 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172167 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125517 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172176 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 4.412646 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412643 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844513 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824298 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824290 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659577 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643908 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672883 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834115 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834116 Mulliken charges: 1 1 C 0.051233 2 C 0.051189 3 C -0.172167 4 C -0.125517 5 C -0.125512 6 C -0.172176 7 C -0.412646 8 C -0.412643 9 H 0.155485 10 H 0.150227 11 H 0.150227 12 H 0.155487 13 H 0.175702 14 H 0.175710 15 S 1.340423 16 O -0.643908 17 O -0.672883 18 H 0.165885 19 H 0.165884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051233 2 C 0.051189 3 C -0.016682 4 C 0.024710 5 C 0.024716 6 C -0.016689 7 C -0.071060 8 C -0.071049 15 S 1.340423 16 O -0.643908 17 O -0.672883 APT charges: 1 1 C 0.051233 2 C 0.051189 3 C -0.172167 4 C -0.125517 5 C -0.125512 6 C -0.172176 7 C -0.412646 8 C -0.412643 9 H 0.155485 10 H 0.150227 11 H 0.150227 12 H 0.155487 13 H 0.175702 14 H 0.175710 15 S 1.340423 16 O -0.643908 17 O -0.672883 18 H 0.165885 19 H 0.165884 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051233 2 C 0.051189 3 C -0.016682 4 C 0.024710 5 C 0.024716 6 C -0.016689 7 C -0.071060 8 C -0.071049 15 S 1.340423 16 O -0.643908 17 O -0.672883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2229 Y= 0.0000 Z= -1.9526 Tot= 3.7682 N-N= 3.377090951376D+02 E-N=-6.035171089626D+02 KE=-3.434119211172D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.068 0.005 83.335 -27.277 -0.001 56.608 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010410 0.000001458 0.000007631 2 6 0.000011063 -0.000007382 -0.000001336 3 6 -0.000001826 -0.000000473 0.000000033 4 6 0.000000521 -0.000002431 -0.000001779 5 6 0.000001853 0.000003093 -0.000000771 6 6 -0.000003872 -0.000000577 0.000002991 7 6 0.000001724 -0.000000807 -0.000008715 8 6 -0.000011122 0.000000266 -0.000005713 9 1 0.000001144 0.000000183 0.000002092 10 1 0.000000182 -0.000000123 0.000000929 11 1 -0.000000726 0.000000104 -0.000001145 12 1 -0.000000086 0.000000256 -0.000000223 13 1 -0.000002764 0.000002201 -0.000002376 14 1 -0.000001247 0.000000015 0.000001157 15 16 -0.000005347 0.000008905 0.000006921 16 8 -0.000002427 -0.000002079 -0.000000721 17 8 0.000000646 -0.000001093 -0.000001270 18 1 0.000001844 -0.000001605 0.000002526 19 1 0.000000030 0.000000090 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011122 RMS 0.000003852 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 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701876 0.727249 -0.663379 2 6 0 -0.701759 -0.726993 -0.663525 3 6 0 -1.843982 -1.412928 -0.080452 4 6 0 -2.896827 -0.722975 0.425939 5 6 0 -2.896912 0.722635 0.426164 6 6 0 -1.844182 1.412870 -0.080080 7 6 0 0.453746 1.404776 -0.998061 8 6 0 0.454018 -1.404252 -0.998338 9 1 0 -1.826485 -2.502543 -0.080692 10 1 0 -3.762719 -1.232522 0.847382 11 1 0 -3.762822 1.231948 0.847851 12 1 0 -1.826803 2.502486 -0.079962 13 1 0 1.125711 1.095623 -1.794094 14 1 0 1.125751 -1.094918 -1.794512 15 16 0 1.759082 -0.000068 0.341410 16 8 0 1.379692 -0.000248 1.716096 17 8 0 3.080211 0.000061 -0.199118 18 1 0 0.571924 2.455481 -0.758177 19 1 0 0.572382 -2.454976 -0.758610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454241 0.000000 3 C 2.494908 1.454357 0.000000 4 C 2.847380 2.450566 1.356816 0.000000 5 C 2.450573 2.847374 2.434328 1.445610 0.000000 6 C 1.454365 2.494905 2.825798 2.434328 1.356815 7 C 1.380767 2.447763 3.749802 4.216805 3.704138 8 C 2.447771 1.380797 2.474549 3.704169 4.216822 9 H 3.469268 2.181119 1.089755 2.137561 3.435766 10 H 3.935969 3.450779 2.138919 1.089505 2.179377 11 H 3.450787 3.935965 3.396920 2.179376 1.089505 12 H 2.181124 3.469265 3.915452 3.435766 2.137561 13 H 2.180434 2.817758 4.248349 4.941322 4.609790 14 H 2.817796 2.180435 3.443610 4.609760 4.941328 15 S 2.755885 2.755730 3.893097 4.712454 4.712511 16 O 3.244084 3.243947 3.951622 4.524981 4.525022 17 O 3.879243 3.879121 5.124284 6.052971 6.053023 18 H 2.149033 3.429194 4.610911 4.851490 4.054410 19 H 3.429192 2.149046 2.717457 4.054429 4.851484 6 7 8 9 10 6 C 0.000000 7 C 2.474516 0.000000 8 C 3.749813 2.809028 0.000000 9 H 3.915453 4.616076 2.692399 0.000000 10 H 3.396920 5.304675 4.606196 2.494649 0.000000 11 H 2.138918 4.606160 5.304687 4.307901 2.464470 12 H 1.089754 2.692355 4.616076 5.005029 4.307902 13 H 3.443654 1.086638 2.708094 4.959637 6.024483 14 H 4.248386 2.708209 1.086649 3.692464 5.558388 15 S 3.893271 2.339161 2.338771 4.392817 5.680249 16 O 3.951774 3.193449 3.193158 4.446291 5.358876 17 O 5.124436 3.083805 3.083462 5.509330 7.031366 18 H 2.717429 1.084201 3.868995 5.549176 5.913401 19 H 4.610902 3.868992 1.084205 2.493271 4.781914 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 5.558437 3.692540 0.000000 14 H 6.024495 4.959695 2.190541 0.000000 15 S 5.680297 4.393051 2.482353 2.482331 0.000000 16 O 5.358881 4.446472 3.686038 3.686077 1.426078 17 O 7.031415 5.509548 2.750323 2.750304 1.427429 18 H 4.781881 2.493206 1.796947 3.739793 2.940775 19 H 5.913385 5.549151 3.739673 1.796961 2.940216 16 17 18 19 16 O 0.000000 17 O 2.561213 0.000000 18 H 3.578424 3.554313 0.000000 19 H 3.577933 3.553793 4.910457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207849 0.7029276 0.6560450 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9999992737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= 3.182753 0.414251 -1.257041 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369956330252E-02 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.02D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=2.97D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=6.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=9.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=3.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.63D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.61D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001037254 -0.000971297 0.000646170 2 6 -0.001036880 0.000964922 0.000637393 3 6 0.000521466 0.000139113 -0.000493249 4 6 -0.000230546 0.000524829 -0.000004643 5 6 -0.000229111 -0.000524243 -0.000003814 6 6 0.000519579 -0.000140029 -0.000490103 7 6 0.003556893 -0.002005427 0.002765142 8 6 0.003544357 0.002004700 0.002769569 9 1 0.000019396 0.000016832 -0.000013432 10 1 0.000015175 -0.000004760 -0.000003545 11 1 0.000014250 0.000004745 -0.000005652 12 1 0.000018178 -0.000016396 -0.000015757 13 1 -0.000366331 0.000214410 -0.000130501 14 1 -0.000364783 -0.000212337 -0.000126763 15 16 -0.005035634 0.000009989 -0.005388404 16 8 0.000312993 -0.000002088 -0.001239696 17 8 -0.000666405 -0.000001244 0.000506016 18 1 0.000223323 -0.000204478 0.000297040 19 1 0.000221332 0.000202758 0.000294229 ------------------------------------------------------------------- Cartesian Forces: Max 0.005388404 RMS 0.001405618 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 = 0.000004814 at pt 43 Maximum DWI gradient std dev = 0.055099272 at pt 41 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704819 0.723928 -0.661100 2 6 0 -0.704716 -0.723681 -0.661267 3 6 0 -1.842509 -1.412173 -0.082150 4 6 0 -2.897439 -0.721359 0.425769 5 6 0 -2.897526 0.721019 0.425985 6 6 0 -1.842705 1.412112 -0.081775 7 6 0 0.466880 1.395933 -0.985870 8 6 0 0.467123 -1.395429 -0.986152 9 1 0 -1.825480 -2.501622 -0.081589 10 1 0 -3.762049 -1.232969 0.847227 11 1 0 -3.762183 1.232396 0.847631 12 1 0 -1.825817 2.501563 -0.080912 13 1 0 1.114840 1.101079 -1.807238 14 1 0 1.114923 -1.100354 -1.807578 15 16 0 1.751127 -0.000050 0.332885 16 8 0 1.380708 -0.000254 1.712340 17 8 0 3.078202 0.000057 -0.197514 18 1 0 0.583872 2.445885 -0.741467 19 1 0 0.584250 -2.445427 -0.741992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447609 0.000000 3 C 2.488463 1.450507 0.000000 4 C 2.842134 2.447384 1.359442 0.000000 5 C 2.447392 2.842128 2.433469 1.442378 0.000000 6 C 1.450517 2.488462 2.824285 2.433468 1.359441 7 C 1.389225 2.443516 3.746391 4.218329 3.710536 8 C 2.443519 1.389245 2.480303 3.710549 4.218335 9 H 3.463508 2.180186 1.089582 2.139122 3.433996 10 H 3.930796 3.447059 2.140208 1.089460 2.177823 11 H 3.447069 3.930791 3.397556 2.177822 1.089460 12 H 2.180192 3.463507 3.913772 3.433996 2.139122 13 H 2.183354 2.820245 4.247149 4.940241 4.607691 14 H 2.820262 2.183345 3.438130 4.607659 4.940238 15 S 2.746602 2.746479 3.883371 4.705112 4.705166 16 O 3.241464 3.241350 3.950043 4.525241 4.525289 17 O 3.879453 3.879347 5.120655 6.051216 6.051270 18 H 2.152282 3.422431 4.605066 4.849062 4.056876 19 H 3.422434 2.152291 2.718854 4.056875 4.849053 6 7 8 9 10 6 C 0.000000 7 C 2.480289 0.000000 8 C 3.746398 2.791363 0.000000 9 H 3.913772 4.611244 2.701467 0.000000 10 H 3.397555 5.306149 4.612328 2.494490 0.000000 11 H 2.140207 4.612314 5.306153 4.307802 2.465366 12 H 1.089582 2.701449 4.611245 5.003185 4.307803 13 H 3.438174 1.086939 2.706709 4.960121 6.023123 14 H 4.247169 2.706771 1.086948 3.686266 5.554317 15 S 3.883526 2.310233 2.309894 4.384264 5.672720 16 O 3.950192 3.172501 3.172225 4.444622 5.358728 17 O 5.120803 3.064144 3.063832 5.506173 7.028576 18 H 2.718851 1.084351 3.850869 5.542403 5.911425 19 H 4.605063 3.850883 1.084356 2.499218 4.783930 11 12 13 14 15 11 H 0.000000 12 H 2.494491 0.000000 13 H 5.554361 3.686329 0.000000 14 H 6.023123 4.960154 2.201432 0.000000 15 S 5.672783 4.384498 2.489473 2.489379 0.000000 16 O 5.358776 4.444845 3.697439 3.697389 1.428323 17 O 7.028646 5.506408 2.767355 2.767251 1.429144 18 H 4.783929 2.499206 1.796190 3.740911 2.915358 19 H 5.911410 5.542397 3.740853 1.796193 2.914933 16 17 18 19 16 O 0.000000 17 O 2.555197 0.000000 18 H 3.555237 3.535483 0.000000 19 H 3.554851 3.535060 4.891312 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360514 0.7046377 0.6574596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2744550163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= 0.000057 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263480877811E-02 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002106415 -0.001978149 0.001452131 2 6 -0.002107841 0.001976152 0.001450122 3 6 0.001058896 0.000385662 -0.001118518 4 6 -0.000484170 0.001130006 -0.000036361 5 6 -0.000484451 -0.001130190 -0.000038694 6 6 0.001060190 -0.000386000 -0.001118337 7 6 0.008006234 -0.004967302 0.006701368 8 6 0.008000914 0.004962885 0.006702077 9 1 0.000046192 0.000042715 -0.000038753 10 1 0.000036087 -0.000017579 -0.000003965 11 1 0.000035833 0.000017623 -0.000004631 12 1 0.000046198 -0.000042747 -0.000039026 13 1 -0.000715278 0.000393138 -0.000447445 14 1 -0.000714015 -0.000392835 -0.000448122 15 16 -0.011926050 0.000009296 -0.012771548 16 8 0.000745898 -0.000001000 -0.002869850 17 8 -0.001572246 -0.000000740 0.001177579 18 1 0.000537526 -0.000454303 0.000726303 19 1 0.000536498 0.000453369 0.000725671 ------------------------------------------------------------------- Cartesian Forces: Max 0.012771548 RMS 0.003292757 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 = 0.000005567 at pt 69 Maximum DWI gradient std dev = 0.025440404 at pt 21 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48848 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708219 0.720567 -0.658602 2 6 0 -0.708118 -0.720322 -0.658771 3 6 0 -1.840862 -1.411441 -0.084051 4 6 0 -2.898199 -0.719481 0.425663 5 6 0 -2.898286 0.719140 0.425876 6 6 0 -1.841056 1.411380 -0.083675 7 6 0 0.480426 1.387166 -0.973909 8 6 0 0.480663 -1.386669 -0.974191 9 1 0 -1.824530 -2.500712 -0.082363 10 1 0 -3.761292 -1.233434 0.847234 11 1 0 -3.761429 1.232862 0.847628 12 1 0 -1.824867 2.500653 -0.081691 13 1 0 1.102750 1.107860 -1.820518 14 1 0 1.102838 -1.107137 -1.820852 15 16 0 1.743359 -0.000045 0.324562 16 8 0 1.381662 -0.000255 1.708659 17 8 0 3.076160 0.000056 -0.196005 18 1 0 0.594776 2.436846 -0.726375 19 1 0 0.595137 -2.436401 -0.726912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440889 0.000000 3 C 2.481622 1.446049 0.000000 4 C 2.836438 2.443861 1.362563 0.000000 5 C 2.443868 2.836433 2.432601 1.438621 0.000000 6 C 1.446059 2.481621 2.822821 2.432600 1.362562 7 C 1.398803 2.439970 3.743318 4.220411 3.717708 8 C 2.439975 1.398823 2.486452 3.717720 4.220417 9 H 3.457577 2.179085 1.089395 2.140944 3.432012 10 H 3.925165 3.442849 2.141735 1.089404 2.175975 11 H 3.442858 3.925160 3.398374 2.175974 1.089404 12 H 2.179091 3.457576 3.912127 3.432012 2.140944 13 H 2.186242 2.823323 4.245828 4.938836 4.604963 14 H 2.823340 2.186233 3.431391 4.604932 4.938833 15 S 2.737905 2.737788 3.873712 4.698071 4.698123 16 O 3.238998 3.238889 3.948407 4.525547 4.525596 17 O 3.880032 3.879930 5.116831 6.049559 6.049614 18 H 2.155923 3.416111 4.599372 4.846696 4.059517 19 H 3.416116 2.155932 2.719909 4.059512 4.846686 6 7 8 9 10 6 C 0.000000 7 C 2.486440 0.000000 8 C 3.743324 2.773835 0.000000 9 H 3.912128 4.606873 2.711156 0.000000 10 H 3.398373 5.308133 4.619010 2.494232 0.000000 11 H 2.141735 4.618998 5.308137 4.307673 2.466296 12 H 1.089395 2.711140 4.606875 5.001365 4.307673 13 H 3.431435 1.087220 2.706647 4.961043 6.021418 14 H 4.245848 2.706706 1.087232 3.678842 5.549270 15 S 3.873862 2.281530 2.281202 4.375929 5.665300 16 O 3.948555 3.151719 3.151448 4.442940 5.358429 17 O 5.116978 3.044182 3.043876 5.503047 7.025710 18 H 2.719912 1.084517 3.833236 5.535998 5.909529 19 H 4.599371 3.833254 1.084523 2.504868 4.785764 11 12 13 14 15 11 H 0.000000 12 H 2.494234 0.000000 13 H 5.549313 3.678904 0.000000 14 H 6.021418 4.961077 2.214998 0.000000 15 S 5.665364 4.376159 2.497840 2.497743 0.000000 16 O 5.358483 4.443165 3.709555 3.709498 1.430576 17 O 7.025782 5.503282 2.785789 2.785678 1.430856 18 H 4.785769 2.504867 1.794824 3.743772 2.891738 19 H 5.909513 5.535994 3.743720 1.794828 2.891340 16 17 18 19 16 O 0.000000 17 O 2.549327 0.000000 18 H 3.533842 3.518025 0.000000 19 H 3.533474 3.517622 4.873247 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511720 0.7062721 0.6588255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5388547420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= 0.000010 0.000000 0.000015 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.607752492385E-03 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.35D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-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 -0.003432215 -0.003030771 0.002542343 2 6 -0.003433935 0.003028338 0.002541314 3 6 0.001730520 0.000671645 -0.001963030 4 6 -0.000842692 0.001955492 -0.000063506 5 6 -0.000842770 -0.001955723 -0.000065996 6 6 0.001731852 -0.000671637 -0.001962925 7 6 0.013401977 -0.008532919 0.011344112 8 6 0.013398095 0.008527862 0.011345193 9 1 0.000077944 0.000073204 -0.000057096 10 1 0.000066631 -0.000036107 0.000006989 11 1 0.000066423 0.000036158 0.000006420 12 1 0.000078018 -0.000073243 -0.000057286 13 1 -0.001154548 0.000664692 -0.000859330 14 1 -0.001154195 -0.000664968 -0.000858889 15 16 -0.019864412 0.000009987 -0.021300742 16 8 0.001175613 -0.000000518 -0.004807317 17 8 -0.002722203 -0.000000607 0.001878808 18 1 0.000860512 -0.000736252 0.001165832 19 1 0.000859385 0.000735368 0.001165104 ------------------------------------------------------------------- Cartesian Forces: Max 0.021300742 RMS 0.005516616 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 = 0.000003319 at pt 70 Maximum DWI gradient std dev = 0.010985235 at pt 15 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73274 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711751 0.717459 -0.655907 2 6 0 -0.711651 -0.717217 -0.656076 3 6 0 -1.839115 -1.410744 -0.086104 4 6 0 -2.899065 -0.717440 0.425583 5 6 0 -2.899153 0.717099 0.425794 6 6 0 -1.839308 1.410683 -0.085728 7 6 0 0.494188 1.378361 -0.962051 8 6 0 0.494422 -1.377868 -0.962331 9 1 0 -1.823625 -2.499838 -0.083006 10 1 0 -3.760453 -1.233931 0.847389 11 1 0 -3.760592 1.233360 0.847777 12 1 0 -1.823960 2.499778 -0.082335 13 1 0 1.089937 1.115584 -1.833248 14 1 0 1.090027 -1.114864 -1.833575 15 16 0 1.735702 -0.000042 0.316341 16 8 0 1.382531 -0.000255 1.704932 17 8 0 3.074022 0.000056 -0.194596 18 1 0 0.605115 2.428095 -0.712267 19 1 0 0.605463 -2.427661 -0.712813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434676 0.000000 3 C 2.474848 1.441188 0.000000 4 C 2.830707 2.440239 1.366012 0.000000 5 C 2.440247 2.830701 2.431756 1.434539 0.000000 6 C 1.441197 2.474847 2.821427 2.431755 1.366010 7 C 1.408830 2.437030 3.740413 4.222804 3.725338 8 C 2.437036 1.408852 2.492840 3.725349 4.222811 9 H 3.451880 2.177758 1.089209 2.142937 3.429916 10 H 3.919490 3.438400 2.143411 1.089344 2.173959 11 H 3.438408 3.919485 3.399337 2.173959 1.089345 12 H 2.177764 3.451879 3.910553 3.429916 2.142937 13 H 2.188770 2.826767 4.244312 4.937047 4.601619 14 H 2.826785 2.188760 3.423605 4.601587 4.937043 15 S 2.729487 2.729372 3.864112 4.691232 4.691284 16 O 3.236463 3.236355 3.946681 4.525832 4.525882 17 O 3.880664 3.880563 5.112831 6.047908 6.047962 18 H 2.159534 3.410282 4.593803 4.844417 4.062337 19 H 3.410289 2.159543 2.720817 4.062330 4.844407 6 7 8 9 10 6 C 0.000000 7 C 2.492827 0.000000 8 C 3.740420 2.756229 0.000000 9 H 3.910553 4.602760 2.721281 0.000000 10 H 3.399336 5.310377 4.625988 2.493885 0.000000 11 H 2.143411 4.625976 5.310381 4.307548 2.467291 12 H 1.089208 2.721266 4.602763 4.999616 4.307548 13 H 3.423651 1.087636 2.707478 4.962203 6.019328 14 H 4.244333 2.707535 1.087650 3.670424 5.543366 15 S 3.864259 2.252917 2.252595 4.367753 5.657933 16 O 3.946829 3.130900 3.130631 4.441179 5.357949 17 O 5.112977 3.023947 3.023645 5.499896 7.022713 18 H 2.720824 1.084730 3.815775 5.529853 5.907719 19 H 4.593803 3.815796 1.084737 2.510445 4.787530 11 12 13 14 15 11 H 0.000000 12 H 2.493886 0.000000 13 H 5.543410 3.670488 0.000000 14 H 6.019328 4.962237 2.230448 0.000000 15 S 5.657999 4.367978 2.506464 2.506364 0.000000 16 O 5.358007 4.441405 3.721482 3.721417 1.432800 17 O 7.022786 5.500131 2.804670 2.804556 1.432535 18 H 4.787539 2.510450 1.792857 3.747670 2.869165 19 H 5.907703 5.529851 3.747622 1.792859 2.868785 16 17 18 19 16 O 0.000000 17 O 2.543491 0.000000 18 H 3.513419 3.501265 0.000000 19 H 3.513064 3.500876 4.855756 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662925 0.7078773 0.6601616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8006342720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246767713884E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.58D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.56D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=1.51D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.42D-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 -0.004652514 -0.003725419 0.003776031 2 6 -0.004654007 0.003722397 0.003775505 3 6 0.002410738 0.000908761 -0.002885031 4 6 -0.001249776 0.002831636 -0.000104896 5 6 -0.001249700 -0.002831913 -0.000107488 6 6 0.002412163 -0.000908511 -0.002885004 7 6 0.018863230 -0.012200685 0.016054652 8 6 0.018858872 0.012194361 0.016056858 9 1 0.000104660 0.000098903 -0.000068213 10 1 0.000101124 -0.000058318 0.000024792 11 1 0.000100941 0.000058364 0.000024258 12 1 0.000104758 -0.000098931 -0.000068392 13 1 -0.001601950 0.000976933 -0.001204193 14 1 -0.001601545 -0.000977264 -0.001203517 15 16 -0.027751804 0.000011271 -0.029886172 16 8 0.001497499 -0.000000040 -0.006940126 17 8 -0.004044251 -0.000000478 0.002483378 18 1 0.001176445 -0.001012815 0.001579193 19 1 0.001175116 0.001011747 0.001578366 ------------------------------------------------------------------- Cartesian Forces: Max 0.029886172 RMS 0.007756574 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 = 0.000002985 at pt 13 Maximum DWI gradient std dev = 0.007488573 at pt 12 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97701 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715128 0.714824 -0.653050 2 6 0 -0.715030 -0.714584 -0.653220 3 6 0 -1.837357 -1.410100 -0.088253 4 6 0 -2.899995 -0.715343 0.425492 5 6 0 -2.900082 0.715002 0.425700 6 6 0 -1.837549 1.410040 -0.087877 7 6 0 0.507985 1.369416 -0.950155 8 6 0 0.508216 -1.368928 -0.950434 9 1 0 -1.822781 -2.499025 -0.083552 10 1 0 -3.759553 -1.234472 0.847650 11 1 0 -3.759693 1.233901 0.848034 12 1 0 -1.823115 2.498965 -0.082882 13 1 0 1.076895 1.123896 -1.844796 14 1 0 1.076989 -1.123178 -1.845117 15 16 0 1.728086 -0.000039 0.308118 16 8 0 1.383305 -0.000255 1.701046 17 8 0 3.071735 0.000056 -0.193277 18 1 0 0.615309 2.419410 -0.698588 19 1 0 0.615646 -2.418985 -0.699141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429408 0.000000 3 C 2.468541 1.436157 0.000000 4 C 2.825291 2.436738 1.369606 0.000000 5 C 2.436745 2.825286 2.430966 1.430345 0.000000 6 C 1.436166 2.468539 2.820140 2.430965 1.369605 7 C 1.418721 2.434541 3.737541 4.225275 3.733117 8 C 2.434549 1.418743 2.499352 3.733128 4.225282 9 H 3.446744 2.176204 1.089033 2.145003 3.427811 10 H 3.914125 3.433950 2.145133 1.089290 2.171907 11 H 3.433959 3.914120 3.400405 2.171906 1.089290 12 H 2.176209 3.446743 3.909095 3.427811 2.145003 13 H 2.190650 2.830346 4.242575 4.934841 4.597684 14 H 2.830363 2.190639 3.415011 4.597650 4.934836 15 S 2.721060 2.720948 3.854577 4.684503 4.684554 16 O 3.233656 3.233550 3.944860 4.526041 4.526092 17 O 3.881059 3.880959 5.108694 6.046175 6.046229 18 H 2.162811 3.404964 4.588380 4.842272 4.065343 19 H 3.404973 2.162820 2.721811 4.065332 4.842261 6 7 8 9 10 6 C 0.000000 7 C 2.499340 0.000000 8 C 3.737550 2.738344 0.000000 9 H 3.909095 4.598729 2.731693 0.000000 10 H 3.400405 5.312647 4.633037 2.493455 0.000000 11 H 2.145133 4.633026 5.312651 4.307461 2.468373 12 H 1.089032 2.731679 4.598733 4.997990 4.307462 13 H 3.415059 1.088265 2.708773 4.963432 6.016842 14 H 4.242595 2.708827 1.088280 3.661247 5.536742 15 S 3.854722 2.224254 2.223936 4.359701 5.650584 16 O 3.945007 3.109832 3.109565 4.439327 5.357291 17 O 5.108838 3.003469 3.003170 5.496701 7.019550 18 H 2.721821 1.085031 3.798210 5.523908 5.906024 19 H 4.588381 3.798234 1.085039 2.516204 4.789363 11 12 13 14 15 11 H 0.000000 12 H 2.493457 0.000000 13 H 5.536788 3.661313 0.000000 14 H 6.016841 4.963466 2.247074 0.000000 15 S 5.650649 4.359923 2.514422 2.514317 0.000000 16 O 5.357351 4.439553 3.732372 3.732299 1.434964 17 O 7.019624 5.496935 2.823104 2.822985 1.434152 18 H 4.789376 2.516215 1.790311 3.752014 2.847009 19 H 5.906007 5.523908 3.751970 1.790311 2.846646 16 17 18 19 16 O 0.000000 17 O 2.537569 0.000000 18 H 3.493257 3.484629 0.000000 19 H 3.492914 3.484254 4.838395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815691 0.7094962 0.6614847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0666129831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.651767187281E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.11D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.81D-08 Max=8.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005335364 -0.003811824 0.004957239 2 6 -0.005336523 0.003808341 0.004957008 3 6 0.002926224 0.001034404 -0.003701794 4 6 -0.001613348 0.003530191 -0.000191170 5 6 -0.001613129 -0.003530523 -0.000193835 6 6 0.002927740 -0.001033964 -0.003701879 7 6 0.023437134 -0.015514476 0.020254280 8 6 0.023431603 0.015506403 0.020257010 9 1 0.000119391 0.000112739 -0.000073832 10 1 0.000132744 -0.000081130 0.000043278 11 1 0.000132563 0.000081179 0.000042780 12 1 0.000119507 -0.000112780 -0.000074012 13 1 -0.001952004 0.001255691 -0.001365705 14 1 -0.001951411 -0.001255991 -0.001364848 15 16 -0.034592069 0.000012793 -0.037528810 16 8 0.001645828 0.000000503 -0.009116922 17 8 -0.005420978 -0.000000271 0.002906973 18 1 0.001471813 -0.001260556 0.001947569 19 1 0.001470279 0.001259271 0.001946670 ------------------------------------------------------------------- Cartesian Forces: Max 0.037528810 RMS 0.009706636 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 = 0.000005114 at pt 27 Maximum DWI gradient std dev = 0.005918533 at pt 24 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22129 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718144 0.712747 -0.650056 2 6 0 -0.718046 -0.712510 -0.650226 3 6 0 -1.835659 -1.409530 -0.090447 4 6 0 -2.900950 -0.713280 0.425354 5 6 0 -2.901038 0.712938 0.425562 6 6 0 -1.835851 1.409469 -0.090071 7 6 0 0.521678 1.360282 -0.938131 8 6 0 0.521906 -1.359799 -0.938408 9 1 0 -1.822021 -2.498299 -0.084036 10 1 0 -3.758615 -1.235062 0.847975 11 1 0 -3.758757 1.234491 0.848356 12 1 0 -1.822355 2.498238 -0.083368 13 1 0 1.064077 1.132491 -1.854700 14 1 0 1.064175 -1.131776 -1.855014 15 16 0 1.720465 -0.000036 0.299818 16 8 0 1.383975 -0.000255 1.696914 17 8 0 3.069263 0.000056 -0.192043 18 1 0 0.625658 2.410643 -0.684929 19 1 0 0.625985 -2.410227 -0.685488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425257 0.000000 3 C 2.462938 1.431170 0.000000 4 C 2.820408 2.433504 1.373193 0.000000 5 C 2.433511 2.820403 2.430261 1.426218 0.000000 6 C 1.431178 2.462936 2.818999 2.430260 1.373192 7 C 1.428092 2.432339 3.734630 4.227663 3.740814 8 C 2.432348 1.428115 2.505918 3.740826 4.227670 9 H 3.442345 2.174482 1.088874 2.147059 3.425787 10 H 3.909286 3.429683 2.146819 1.089244 2.169925 11 H 3.429691 3.909281 3.401544 2.169925 1.089245 12 H 2.174487 3.442343 3.907797 3.425787 2.147059 13 H 2.191727 2.833858 4.240629 4.932237 4.593229 14 H 2.833875 2.191714 3.405860 4.593195 4.932231 15 S 2.712405 2.712295 3.845127 4.677816 4.677866 16 O 3.230410 3.230305 3.942938 4.526131 4.526181 17 O 3.881000 3.880901 5.104461 6.044293 6.044347 18 H 2.165611 3.400122 4.583145 4.840309 4.068534 19 H 3.400133 2.165619 2.723079 4.068522 4.840297 6 7 8 9 10 6 C 0.000000 7 C 2.505906 0.000000 8 C 3.734640 2.720081 0.000000 9 H 3.907798 4.594676 2.742284 0.000000 10 H 3.401543 5.314780 4.639998 2.492953 0.000000 11 H 2.146819 4.639987 5.314785 4.307438 2.469552 12 H 1.088873 2.742271 4.594682 4.996538 4.307439 13 H 3.405908 1.089121 2.710176 4.964620 6.013994 14 H 4.240648 2.710227 1.089136 3.651557 5.529568 15 S 3.845270 2.195467 2.195155 4.351766 5.643233 16 O 3.943085 3.088378 3.088114 4.437389 5.356461 17 O 5.104604 2.982793 2.982499 5.493460 7.016201 18 H 2.723092 1.085441 3.780377 5.518144 5.904473 19 H 4.583146 3.780403 1.085449 2.522346 4.791371 11 12 13 14 15 11 H 0.000000 12 H 2.492954 0.000000 13 H 5.529615 3.651626 0.000000 14 H 6.013992 4.964653 2.264267 0.000000 15 S 5.643299 4.351986 2.520994 2.520883 0.000000 16 O 5.356523 4.437615 3.741578 3.741497 1.437046 17 O 7.016275 5.493692 2.840354 2.840228 1.435682 18 H 4.791387 2.522363 1.787246 3.756345 2.824837 19 H 5.904456 5.518147 3.756306 1.787243 2.824488 16 17 18 19 16 O 0.000000 17 O 2.531472 0.000000 18 H 3.472844 3.467719 0.000000 19 H 3.472514 3.467356 4.820870 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0971210 0.7111592 0.6628064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3417057307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113562099911E-01 A.U. after 15 cycles NFock= 14 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=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=8.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005333972 -0.003365637 0.005970172 2 6 -0.005334801 0.003361833 0.005970043 3 6 0.003195386 0.001030377 -0.004304746 4 6 -0.001874958 0.003932373 -0.000337077 5 6 -0.001874638 -0.003932738 -0.000339755 6 6 0.003196969 -0.001029826 -0.004304967 7 6 0.026668242 -0.018202667 0.023646151 8 6 0.026661089 0.018192515 0.023648762 9 1 0.000120253 0.000113007 -0.000077224 10 1 0.000156727 -0.000101696 0.000057277 11 1 0.000156550 0.000101749 0.000056816 12 1 0.000120386 -0.000113064 -0.000077403 13 1 -0.002147791 0.001457140 -0.001320194 14 1 -0.002146989 -0.001457395 -0.001319234 15 16 -0.039894664 0.000014402 -0.043713028 16 8 0.001608247 0.000001104 -0.011206286 17 8 -0.006743212 0.000000019 0.003125381 18 1 0.001734446 -0.001466384 0.002263133 19 1 0.001732729 0.001464886 0.002262177 ------------------------------------------------------------------- Cartesian Forces: Max 0.043713028 RMS 0.011219352 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 = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004698628 at pt 24 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46556 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720684 0.711214 -0.646934 2 6 0 -0.720586 -0.710978 -0.647103 3 6 0 -1.834067 -1.409050 -0.092647 4 6 0 -2.901906 -0.711312 0.425146 5 6 0 -2.901992 0.710971 0.425353 6 6 0 -1.834257 1.408990 -0.092271 7 6 0 0.535170 1.350964 -0.925933 8 6 0 0.535394 -1.350486 -0.926209 9 1 0 -1.821366 -2.497680 -0.084492 10 1 0 -3.757662 -1.235695 0.848327 11 1 0 -3.757805 1.235125 0.848705 12 1 0 -1.821699 2.497619 -0.083825 13 1 0 1.051855 1.141146 -1.862681 14 1 0 1.051957 -1.140431 -1.862989 15 16 0 1.712823 -0.000033 0.291402 16 8 0 1.384531 -0.000254 1.692479 17 8 0 3.066588 0.000056 -0.190894 18 1 0 0.636326 2.401726 -0.671035 19 1 0 0.636642 -2.401318 -0.671600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422192 0.000000 3 C 2.458124 1.426382 0.000000 4 C 2.816144 2.430612 1.376672 0.000000 5 C 2.430618 2.816138 2.429666 1.422283 0.000000 6 C 1.426390 2.458123 2.818039 2.429665 1.376671 7 C 1.436764 2.430283 3.731665 4.229881 3.748287 8 C 2.430295 1.436787 2.512489 3.748297 4.229888 9 H 3.438727 2.172683 1.088735 2.149048 3.423906 10 H 3.905061 3.425708 2.148419 1.089210 2.168083 11 H 3.425715 3.905056 3.402730 2.168083 1.089211 12 H 2.172687 3.438725 3.906698 3.423906 2.149048 13 H 2.191980 2.837171 4.238522 4.929298 4.588361 14 H 2.837189 2.191967 3.396381 4.588327 4.929292 15 S 2.703387 2.703279 3.835786 4.671138 4.671188 16 O 3.226603 3.226498 3.940907 4.526066 4.526117 17 O 3.880354 3.880256 5.100162 6.042224 6.042277 18 H 2.167922 3.395690 4.578142 4.838564 4.071905 19 H 3.395703 2.167929 2.724736 4.071890 4.838552 6 7 8 9 10 6 C 0.000000 7 C 2.512478 0.000000 8 C 3.731676 2.701450 0.000000 9 H 3.906698 4.590571 2.752972 0.000000 10 H 3.402729 5.316692 4.646772 2.492389 0.000000 11 H 2.148418 4.646762 5.316697 4.307491 2.470820 12 H 1.088734 2.752961 4.590579 4.995298 4.307492 13 H 3.396430 1.090176 2.711447 4.965723 6.010856 14 H 4.238541 2.711493 1.090192 3.641588 5.522024 15 S 3.835926 2.166556 2.166250 4.343964 5.635888 16 O 3.941053 3.066478 3.066217 4.435373 5.355469 17 O 5.100305 2.961978 2.961688 5.490182 7.012664 18 H 2.724752 1.085959 3.762233 5.512572 5.903086 19 H 4.578145 3.762261 1.085967 2.528988 4.793617 11 12 13 14 15 11 H 0.000000 12 H 2.492390 0.000000 13 H 5.522072 3.641657 0.000000 14 H 6.010854 4.965756 2.281577 0.000000 15 S 5.635954 4.344181 2.525716 2.525600 0.000000 16 O 5.355533 4.435598 3.748684 3.748595 1.439025 17 O 7.012739 5.490413 2.855890 2.855758 1.437112 18 H 4.793637 2.529011 1.783746 3.760370 2.802424 19 H 5.903068 5.512577 3.760336 1.783741 2.802090 16 17 18 19 16 O 0.000000 17 O 2.525156 0.000000 18 H 3.451886 3.450324 0.000000 19 H 3.451567 3.449973 4.803045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130164 0.7128840 0.6641325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6287194304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167647075853E-01 A.U. after 17 cycles NFock= 16 Conv=0.66D-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=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004756635 -0.002627236 0.006793234 2 6 -0.004757244 0.002623192 0.006793095 3 6 0.003236034 0.000913492 -0.004673958 4 6 -0.002021753 0.004040250 -0.000539739 5 6 -0.002021417 -0.004040576 -0.000542354 6 6 0.003237658 -0.000912953 -0.004674283 7 6 0.028559878 -0.020162067 0.026175952 8 6 0.028550857 0.020149646 0.026177874 9 1 0.000109323 0.000101916 -0.000081357 10 1 0.000171548 -0.000118003 0.000063831 11 1 0.000171402 0.000118047 0.000063392 12 1 0.000109468 -0.000101963 -0.000081532 13 1 -0.002184916 0.001573409 -0.001110439 14 1 -0.002183958 -0.001573662 -0.001109453 15 16 -0.043596279 0.000016142 -0.048332647 16 8 0.001402771 0.000001703 -0.013117461 17 8 -0.007933822 0.000000344 0.003147630 18 1 0.001954481 -0.001623472 0.002524622 19 1 0.001952604 0.001621790 0.002523592 ------------------------------------------------------------------- Cartesian Forces: Max 0.048332647 RMS 0.012282622 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 = 0.000004986 at pt 29 Maximum DWI gradient std dev = 0.003791672 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70984 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722693 0.710156 -0.643675 2 6 0 -0.722596 -0.709922 -0.643845 3 6 0 -1.832600 -1.408673 -0.094826 4 6 0 -2.902842 -0.709479 0.424848 5 6 0 -2.902929 0.709138 0.425053 6 6 0 -1.832790 1.408613 -0.094451 7 6 0 0.548399 1.341503 -0.913545 8 6 0 0.548618 -1.341032 -0.913820 9 1 0 -1.820831 -2.497180 -0.084949 10 1 0 -3.756714 -1.236362 0.848669 11 1 0 -3.756858 1.235792 0.849045 12 1 0 -1.821164 2.497118 -0.084283 13 1 0 1.040519 1.149710 -1.868619 14 1 0 1.040626 -1.148997 -1.868921 15 16 0 1.705160 -0.000030 0.282858 16 8 0 1.384955 -0.000254 1.687710 17 8 0 3.063704 0.000056 -0.189841 18 1 0 0.647380 2.392648 -0.656749 19 1 0 0.647686 -2.392250 -0.657319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420078 0.000000 3 C 2.454091 1.421895 0.000000 4 C 2.812500 2.428082 1.379982 0.000000 5 C 2.428088 2.812495 2.429197 1.418617 0.000000 6 C 1.421902 2.454090 2.817286 2.429197 1.379981 7 C 1.444681 2.428273 3.728663 4.231890 3.755449 8 C 2.428288 1.444705 2.519033 3.755459 4.231898 9 H 3.435853 2.170893 1.088615 2.150933 3.422208 10 H 3.901450 3.422077 2.149905 1.089187 2.166419 11 H 3.422085 3.901445 3.403947 2.166418 1.089187 12 H 2.170897 3.435851 3.905822 3.422209 2.150934 13 H 2.191486 2.840224 4.236328 4.926122 4.583210 14 H 2.840242 2.191472 3.386780 4.583176 4.926115 15 S 2.693938 2.693831 3.826574 4.664458 4.664507 16 O 3.222146 3.222041 3.938749 4.525818 4.525869 17 O 3.879048 3.878951 5.095816 6.039947 6.040001 18 H 2.169804 3.391598 4.573412 4.837057 4.075438 19 H 3.391614 2.169811 2.726837 4.075421 4.837045 6 7 8 9 10 6 C 0.000000 7 C 2.519023 0.000000 8 C 3.728675 2.682535 0.000000 9 H 3.905823 4.586427 2.763692 0.000000 10 H 3.403947 5.318345 4.653301 2.491776 0.000000 11 H 2.149904 4.653293 5.318350 4.307624 2.472155 12 H 1.088615 2.763684 4.586436 4.994298 4.307625 13 H 3.386828 1.091390 2.712453 4.966750 6.007532 14 H 4.236347 2.712494 1.091406 3.631542 5.514291 15 S 3.826713 2.137566 2.137268 4.336318 5.628564 16 O 3.938894 3.044120 3.043864 4.433287 5.354318 17 O 5.095958 2.941087 2.940803 5.486882 7.008947 18 H 2.726856 1.086575 3.743822 5.507217 5.901868 19 H 4.573417 3.743851 1.086585 2.536177 4.796125 11 12 13 14 15 11 H 0.000000 12 H 2.491778 0.000000 13 H 5.514339 3.631610 0.000000 14 H 6.007530 4.966783 2.298707 0.000000 15 S 5.628629 4.336532 2.528339 2.528217 0.000000 16 O 5.354382 4.433512 3.753468 3.753372 1.440882 17 O 7.009023 5.487112 2.869369 2.869229 1.438432 18 H 4.796148 2.536206 1.779910 3.763941 2.779688 19 H 5.901850 5.507224 3.763913 1.779905 2.779370 16 17 18 19 16 O 0.000000 17 O 2.518610 0.000000 18 H 3.430231 3.432364 0.000000 19 H 3.429923 3.432027 4.784898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292872 0.7146800 0.6654650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9289914296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= 0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225405339142E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003803713 -0.001822066 0.007451743 2 6 -0.003804275 0.001817871 0.007451479 3 6 0.003110910 0.000716270 -0.004837459 4 6 -0.002065370 0.003914767 -0.000788143 5 6 -0.002064997 -0.003915045 -0.000790670 6 6 0.003112571 -0.000715762 -0.004837894 7 6 0.029315774 -0.021381141 0.027900979 8 6 0.029304836 0.021366387 0.027901724 9 1 0.000090350 0.000083003 -0.000088261 10 1 0.000177375 -0.000129033 0.000061825 11 1 0.000177234 0.000129086 0.000061421 12 1 0.000090507 -0.000083068 -0.000088431 13 1 -0.002088435 0.001617147 -0.000799114 14 1 -0.002087376 -0.001617401 -0.000798227 15 16 -0.045824425 0.000017795 -0.051466663 16 8 0.001055775 0.000002321 -0.014791380 17 8 -0.008944133 0.000000730 0.002991290 18 1 0.002124694 -0.001729508 0.002733421 19 1 0.002122698 0.001727646 0.002732360 ------------------------------------------------------------------- Cartesian Forces: Max 0.051466663 RMS 0.012941114 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 = 0.000004354 at pt 67 Maximum DWI gradient std dev = 0.003170558 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95411 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724161 0.709487 -0.640265 2 6 0 -0.724064 -0.709255 -0.640435 3 6 0 -1.831263 -1.408407 -0.096968 4 6 0 -2.903748 -0.707802 0.424442 5 6 0 -2.903835 0.707460 0.424646 6 6 0 -1.831452 1.408347 -0.096593 7 6 0 0.561322 1.331963 -0.900964 8 6 0 0.561536 -1.331499 -0.901240 9 1 0 -1.820423 -2.496806 -0.085439 10 1 0 -3.755787 -1.237052 0.848967 11 1 0 -3.755932 1.236482 0.849341 12 1 0 -1.820755 2.496744 -0.084773 13 1 0 1.030280 1.158103 -1.872505 14 1 0 1.030392 -1.157391 -1.872804 15 16 0 1.697487 -0.000027 0.274185 16 8 0 1.385232 -0.000253 1.682586 17 8 0 3.060613 0.000056 -0.188901 18 1 0 0.658829 2.383433 -0.641967 19 1 0 0.659124 -2.383045 -0.642543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418742 0.000000 3 C 2.450780 1.417766 0.000000 4 C 2.809432 2.425900 1.383091 0.000000 5 C 2.425906 2.809427 2.428865 1.415262 0.000000 6 C 1.417773 2.450778 2.816754 2.428864 1.383090 7 C 1.451863 2.426245 3.725654 4.233681 3.762254 8 C 2.426262 1.451886 2.525521 3.762263 4.233689 9 H 3.433648 2.169185 1.088514 2.152698 3.420715 10 H 3.898408 3.418806 2.151267 1.089173 2.164948 11 H 3.418813 3.898403 3.405185 2.164947 1.089174 12 H 2.169189 3.433646 3.905184 3.420715 2.152698 13 H 2.190373 2.843017 4.234139 4.922819 4.577908 14 H 2.843034 2.190360 3.377229 4.577874 4.922813 15 S 2.684028 2.683923 3.817508 4.657777 4.657826 16 O 3.216971 3.216868 3.936439 4.525362 4.525413 17 O 3.877052 3.876955 5.091431 6.037454 6.037507 18 H 2.171349 3.387789 4.568986 4.835795 4.079108 19 H 3.387807 2.171356 2.729395 4.079087 4.835782 6 7 8 9 10 6 C 0.000000 7 C 2.525513 0.000000 8 C 3.725668 2.663463 0.000000 9 H 3.905185 4.582278 2.774383 0.000000 10 H 3.405185 5.319730 4.659552 2.491130 0.000000 11 H 2.151267 4.659545 5.319735 4.307835 2.473534 12 H 1.088514 2.774378 4.582289 4.993551 4.307837 13 H 3.377277 1.092722 2.713152 4.967744 6.004133 14 H 4.234158 2.713187 1.092738 3.621582 5.506533 15 S 3.817644 2.108565 2.108276 4.328849 5.621282 16 O 3.936583 3.021317 3.021067 4.431130 5.353006 17 O 5.091572 2.920183 2.919906 5.483570 7.005064 18 H 2.729418 1.087279 3.725239 5.502104 5.900816 19 H 4.568992 3.725270 1.087289 2.543907 4.798890 11 12 13 14 15 11 H 0.000000 12 H 2.491132 0.000000 13 H 5.506579 3.621650 0.000000 14 H 6.004132 4.967776 2.315494 0.000000 15 S 5.621347 4.329059 2.528777 2.528649 0.000000 16 O 5.353071 4.431355 3.755856 3.755752 1.442601 17 O 7.005139 5.483799 2.880599 2.880453 1.439639 18 H 4.798917 2.543942 1.775848 3.767022 2.756634 19 H 5.900797 5.502114 3.767001 1.775841 2.756332 16 17 18 19 16 O 0.000000 17 O 2.511845 0.000000 18 H 3.407809 3.413843 0.000000 19 H 3.407515 3.413519 4.766479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459406 0.7165519 0.6668035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2429337169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= 0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285108685057E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=8.27D-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 -0.002662104 -0.001092811 0.007980175 2 6 -0.002662800 0.001088468 0.007979725 3 6 0.002886089 0.000473118 -0.004836842 4 6 -0.002024749 0.003628210 -0.001069915 5 6 -0.002024374 -0.003628385 -0.001072324 6 6 0.002887796 -0.000472714 -0.004837363 7 6 0.029167224 -0.021888069 0.028905562 8 6 0.029154415 0.021871032 0.028904748 9 1 0.000067153 0.000059743 -0.000099080 10 1 0.000175330 -0.000134456 0.000051064 11 1 0.000175214 0.000134511 0.000050681 12 1 0.000067321 -0.000059805 -0.000099241 13 1 -0.001893476 0.001608120 -0.000442852 14 1 -0.001892411 -0.001608424 -0.000442141 15 16 -0.046748208 0.000019413 -0.053240712 16 8 0.000592994 0.000002919 -0.016188106 17 8 -0.009744751 0.000001144 0.002673560 18 1 0.002240708 -0.001784822 0.002892077 19 1 0.002238628 0.001782809 0.002890983 ------------------------------------------------------------------- Cartesian Forces: Max 0.053240712 RMS 0.013248152 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 = 0.000003761 at pt 67 Maximum DWI gradient std dev = 0.002670299 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19838 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725095 0.709122 -0.636676 2 6 0 -0.724998 -0.708891 -0.636846 3 6 0 -1.830050 -1.408254 -0.099062 4 6 0 -2.904613 -0.706289 0.423911 5 6 0 -2.904700 0.705947 0.424114 6 6 0 -1.830238 1.408194 -0.098687 7 6 0 0.573913 1.322421 -0.888192 8 6 0 0.574121 -1.321965 -0.888468 9 1 0 -1.820141 -2.496560 -0.085992 10 1 0 -3.754896 -1.237750 0.849184 11 1 0 -3.755041 1.237180 0.849556 12 1 0 -1.820472 2.496498 -0.085327 13 1 0 1.021275 1.166307 -1.874412 14 1 0 1.021393 -1.165597 -1.874707 15 16 0 1.689821 -0.000024 0.265394 16 8 0 1.385339 -0.000252 1.677094 17 8 0 3.057320 0.000057 -0.188097 18 1 0 0.670643 2.374127 -0.626606 19 1 0 0.670927 -2.373750 -0.627188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418013 0.000000 3 C 2.448108 1.414022 0.000000 4 C 2.806872 2.424033 1.385981 0.000000 5 C 2.424038 2.806867 2.428669 1.412236 0.000000 6 C 1.414028 2.448106 2.816448 2.428669 1.385980 7 C 1.458361 2.424165 3.722680 4.235259 3.768678 8 C 2.424185 1.458384 2.531925 3.768685 4.235268 9 H 3.432022 2.167611 1.088430 2.154333 3.419434 10 H 3.895867 3.415883 2.152505 1.089169 2.163672 11 H 3.415890 3.895863 3.406434 2.163671 1.089169 12 H 2.167614 3.432019 3.904788 3.419434 2.154333 13 H 2.188794 2.845595 4.232054 4.919503 4.572574 14 H 2.845612 2.188781 3.367866 4.572541 4.919498 15 S 2.673656 2.673552 3.808599 4.651104 4.651151 16 O 3.211023 3.210921 3.933945 4.524671 4.524722 17 O 3.874359 3.874263 5.087008 6.034743 6.034796 18 H 2.172655 3.384217 4.564885 4.834771 4.082881 19 H 3.384238 2.172661 2.732396 4.082858 4.834758 6 7 8 9 10 6 C 0.000000 7 C 2.531919 0.000000 8 C 3.722696 2.644386 0.000000 9 H 3.904788 4.578170 2.784984 0.000000 10 H 3.406434 5.320859 4.665503 2.490469 0.000000 11 H 2.152505 4.665498 5.320864 4.308121 2.474930 12 H 1.088430 2.784982 4.578184 4.993058 4.308122 13 H 3.367913 1.094137 2.713582 4.968771 6.000773 14 H 4.232073 2.713611 1.094153 3.611826 5.498884 15 S 3.808733 2.079633 2.079354 4.321574 5.614064 16 O 3.934088 2.998094 2.997851 4.428897 5.351528 17 O 5.087147 2.899327 2.899059 5.480251 7.001029 18 H 2.732422 1.088058 3.706614 5.497260 5.899916 19 H 4.564893 3.706646 1.088068 2.552136 4.801884 11 12 13 14 15 11 H 0.000000 12 H 2.490471 0.000000 13 H 5.498930 3.611892 0.000000 14 H 6.000773 4.968804 2.331903 0.000000 15 S 5.614129 4.321780 2.527063 2.526932 0.000000 16 O 5.351594 4.429121 3.755875 3.755765 1.444163 17 O 7.001104 5.480478 2.889511 2.889360 1.440732 18 H 4.801915 2.552178 1.771664 3.769672 2.733309 19 H 5.899897 5.497272 3.769657 1.771656 2.733025 16 17 18 19 16 O 0.000000 17 O 2.504887 0.000000 18 H 3.384597 3.394809 0.000000 19 H 3.384316 3.394500 4.747878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629680 0.7185023 0.6681463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5703951829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= 0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345302776973E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-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=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.03D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.93D-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 -0.001471354 -0.000504529 0.008406243 2 6 -0.001472343 0.000500025 0.008405541 3 6 0.002614117 0.000213758 -0.004710963 4 6 -0.001918462 0.003243502 -0.001373876 5 6 -0.001918078 -0.003243549 -0.001376175 6 6 0.002615903 -0.000213485 -0.004711555 7 6 0.028308228 -0.021724842 0.029267086 8 6 0.028293690 0.021705669 0.029264419 9 1 0.000042905 0.000034963 -0.000114246 10 1 0.000166766 -0.000134429 0.000031737 11 1 0.000166669 0.000134494 0.000031372 12 1 0.000043087 -0.000035029 -0.000114400 13 1 -0.001635196 0.001566241 -0.000084528 14 1 -0.001634208 -0.001566627 -0.000084064 15 16 -0.046520342 0.000020904 -0.053774090 16 8 0.000037688 0.000003492 -0.017278463 17 8 -0.010318160 0.000001585 0.002209991 18 1 0.002300610 -0.001791259 0.003003543 19 1 0.002298481 0.001789117 0.003002428 ------------------------------------------------------------------- Cartesian Forces: Max 0.053774090 RMS 0.013249007 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002284191 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.44265 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725515 0.708984 -0.632874 2 6 0 -0.725419 -0.708756 -0.633044 3 6 0 -1.828947 -1.408213 -0.101105 4 6 0 -2.905431 -0.704941 0.423235 5 6 0 -2.905517 0.704600 0.423437 6 6 0 -1.829134 1.408154 -0.100730 7 6 0 0.586153 1.312966 -0.875231 8 6 0 0.586355 -1.312518 -0.875509 9 1 0 -1.819980 -2.496439 -0.086644 10 1 0 -3.754053 -1.238443 0.849280 11 1 0 -3.754198 1.237874 0.849650 12 1 0 -1.820309 2.496377 -0.085980 13 1 0 1.013581 1.174361 -1.874451 14 1 0 1.013704 -1.173653 -1.874744 15 16 0 1.682181 -0.000020 0.256498 16 8 0 1.385250 -0.000250 1.671224 17 8 0 3.053834 0.000057 -0.187458 18 1 0 0.682775 2.364788 -0.610583 19 1 0 0.683048 -2.364423 -0.611171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417739 0.000000 3 C 2.445989 1.410664 0.000000 4 C 2.804742 2.422435 1.388647 0.000000 5 C 2.422441 2.804737 2.428606 1.409541 0.000000 6 C 1.410670 2.445987 2.816367 2.428606 1.388647 7 C 1.464243 2.422031 3.719784 4.236641 3.774707 8 C 2.422054 1.464264 2.538216 3.774712 4.236649 9 H 3.430883 2.166202 1.088359 2.155840 3.418366 10 H 3.893750 3.413280 2.153622 1.089173 2.162584 11 H 3.413286 3.893746 3.407684 2.162584 1.089174 12 H 2.166205 3.430880 3.904629 3.418366 2.155840 13 H 2.186904 2.848042 4.230179 4.916279 4.567307 14 H 2.848060 2.186892 3.358791 4.567276 4.916275 15 S 2.662831 2.662730 3.799856 4.644448 4.644495 16 O 3.204248 3.204146 3.931229 4.523716 4.523767 17 O 3.870976 3.870880 5.082541 6.031816 6.031868 18 H 2.173815 3.380856 4.561125 4.833968 4.086718 19 H 3.380880 2.173820 2.735804 4.086693 4.833954 6 7 8 9 10 6 C 0.000000 7 C 2.538213 0.000000 8 C 3.719802 2.625484 0.000000 9 H 3.904630 4.574157 2.795429 0.000000 10 H 3.407684 5.321750 4.671138 2.489809 0.000000 11 H 2.153623 4.671136 5.321755 4.308474 2.476317 12 H 1.088359 2.795433 4.574174 4.992817 4.308475 13 H 3.358836 1.095603 2.713849 4.969920 5.997556 14 H 4.230199 2.713872 1.095618 3.602336 5.491449 15 S 3.799987 2.050858 2.050592 4.314509 5.606936 16 O 3.931372 2.974479 2.974244 4.426574 5.349873 17 O 5.082680 2.878577 2.878319 5.476926 6.996859 18 H 2.735834 1.088901 3.688098 5.492707 5.899146 19 H 4.561134 3.688130 1.088912 2.560802 4.805062 11 12 13 14 15 11 H 0.000000 12 H 2.489812 0.000000 13 H 5.491492 3.602401 0.000000 14 H 5.997556 4.969953 2.348015 0.000000 15 S 5.606999 4.314711 2.523319 2.523186 0.000000 16 O 5.349940 4.426796 3.753619 3.753506 1.445551 17 O 6.996934 5.477151 2.896129 2.895973 1.441710 18 H 4.805097 2.560851 1.767459 3.772027 2.709790 19 H 5.899127 5.492723 3.772018 1.767450 2.709523 16 17 18 19 16 O 0.000000 17 O 2.497773 0.000000 18 H 3.360583 3.375338 0.000000 19 H 3.360316 3.375044 4.729212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803492 0.7205331 0.6694909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9108837587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= 0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404743295090E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-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=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 46 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-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 -0.000325111 -0.000070783 0.008747350 2 6 -0.000326512 0.000066084 0.008746330 3 6 0.002331968 -0.000038835 -0.004491197 4 6 -0.001762992 0.002809750 -0.001690296 5 6 -0.001762574 -0.002809650 -0.001692500 6 6 0.002333889 0.000038964 -0.004491855 7 6 0.026885114 -0.020936241 0.029047105 8 6 0.026869062 0.020915177 0.029042382 9 1 0.000019906 0.000010758 -0.000133642 10 1 0.000152874 -0.000129439 0.000004164 11 1 0.000152793 0.000129521 0.000003813 12 1 0.000020104 -0.000010831 -0.000133786 13 1 -0.001344751 0.001508823 0.000246420 14 1 -0.001343919 -0.001509321 0.000246591 15 16 -0.045263699 0.000022182 -0.053167119 16 8 -0.000588878 0.000004033 -0.018039190 17 8 -0.010653751 0.000002052 0.001615072 18 1 0.002304308 -0.001751421 0.003070740 19 1 0.002302168 0.001749178 0.003069618 ------------------------------------------------------------------- Cartesian Forces: Max 0.053167119 RMS 0.012978613 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= -0.0000946436 Current lowest Hessian eigenvalue = 0.0004007385 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994258 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.68692 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725443 0.709011 -0.628813 2 6 0 -0.725347 -0.708785 -0.628984 3 6 0 -1.827937 -1.408283 -0.103095 4 6 0 -2.906195 -0.703754 0.422391 5 6 0 -2.906281 0.703412 0.422592 6 6 0 -1.828123 1.408223 -0.102720 7 6 0 0.598028 1.303698 -0.862082 8 6 0 0.598222 -1.303260 -0.862363 9 1 0 -1.819930 -2.496441 -0.087433 10 1 0 -3.753271 -1.239119 0.849208 11 1 0 -3.753416 1.238551 0.849576 12 1 0 -1.820259 2.496378 -0.086770 13 1 0 1.007220 1.182364 -1.872754 14 1 0 1.007347 -1.181659 -1.873046 15 16 0 1.674593 -0.000016 0.247511 16 8 0 1.384933 -0.000249 1.664964 17 8 0 3.050162 0.000058 -0.187024 18 1 0 0.695165 2.355484 -0.593799 19 1 0 0.695427 -2.355131 -0.594393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417795 0.000000 3 C 2.444341 1.407679 0.000000 4 C 2.802965 2.421056 1.391092 0.000000 5 C 2.421061 2.802960 2.428668 1.407167 0.000000 6 C 1.407684 2.444339 2.816506 2.428668 1.391091 7 C 1.469572 2.419864 3.717016 4.237843 3.780332 8 C 2.419890 1.469592 2.544359 3.780335 4.237851 9 H 3.430148 2.164972 1.088300 2.157224 3.417505 10 H 3.891978 3.410957 2.154625 1.089186 2.161671 11 H 3.410963 3.891974 3.408927 2.161671 1.089186 12 H 2.164975 3.430145 3.904702 3.417506 2.157225 13 H 2.184851 2.850473 4.228623 4.913242 4.562181 14 H 2.850492 2.184840 3.350062 4.562152 4.913240 15 S 2.651572 2.651473 3.791286 4.637828 4.637874 16 O 3.196584 3.196483 3.928247 4.522465 4.522515 17 O 3.866909 3.866815 5.078023 6.028675 6.028727 18 H 2.174909 3.377697 4.557716 4.833361 4.090575 19 H 3.377724 2.174914 2.739573 4.090547 4.833347 6 7 8 9 10 6 C 0.000000 7 C 2.544360 0.000000 8 C 3.717035 2.606958 0.000000 9 H 3.904702 4.570302 2.805647 0.000000 10 H 3.408927 5.322427 4.676438 2.489168 0.000000 11 H 2.154625 4.676439 5.322433 4.308888 2.477670 12 H 1.088300 2.805656 4.570322 4.992819 4.308890 13 H 3.350105 1.097095 2.714129 4.971293 5.994575 14 H 4.228644 2.714146 1.097110 3.593127 5.484290 15 S 3.791414 2.022340 2.022088 4.307670 5.599921 16 O 3.928388 2.950501 2.950276 4.424140 5.348027 17 O 5.078159 2.857996 2.857749 5.473594 6.992570 18 H 2.739607 1.089800 3.669868 5.488468 5.898476 19 H 4.557727 3.669901 1.089811 2.569824 4.808365 11 12 13 14 15 11 H 0.000000 12 H 2.489171 0.000000 13 H 5.484332 3.593189 0.000000 14 H 5.994576 4.971327 2.364023 0.000000 15 S 5.599984 4.307867 2.517724 2.517590 0.000000 16 O 5.348095 4.424361 3.749224 3.749108 1.446746 17 O 6.992645 5.473816 2.900542 2.900383 1.442571 18 H 4.808404 2.569881 1.763325 3.774296 2.686161 19 H 5.898457 5.488487 3.774293 1.763316 2.685914 16 17 18 19 16 O 0.000000 17 O 2.490551 0.000000 18 H 3.335756 3.355519 0.000000 19 H 3.335503 3.355241 4.710615 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980539 0.7226467 0.6708335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2636704128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= 0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462339321130E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.28D-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 0.000717742 0.000222330 0.009011340 2 6 0.000715845 -0.000227270 0.009009941 3 6 0.002063401 -0.000268255 -0.004201086 4 6 -0.001572937 0.002363290 -0.002010528 5 6 -0.001572456 -0.002363025 -0.002012664 6 6 0.002065520 0.000268226 -0.004201797 7 6 0.025004783 -0.019566798 0.028292731 8 6 0.024987504 0.019544189 0.028285846 9 1 -0.000000398 -0.000011463 -0.000156693 10 1 0.000134597 -0.000120126 -0.000031327 11 1 0.000134535 0.000120232 -0.000031670 12 1 -0.000000180 0.000011382 -0.000156828 13 1 -0.001048177 0.001449810 0.000531257 14 1 -0.001047563 -0.001450444 0.000531114 15 16 -0.043074752 0.000023161 -0.051503841 16 8 -0.001266399 0.000004531 -0.018449965 17 8 -0.010744660 0.000002540 0.000903011 18 1 0.002252855 -0.001668357 0.003096138 19 1 0.002250740 0.001666049 0.003095022 ------------------------------------------------------------------- Cartesian Forces: Max 0.051503841 RMS 0.012463988 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 = 0.000002659 at pt 67 Maximum DWI gradient std dev = 0.001786172 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.93119 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724893 0.709154 -0.624435 2 6 0 -0.724799 -0.708931 -0.624607 3 6 0 -1.826999 -1.408458 -0.105033 4 6 0 -2.906901 -0.702719 0.421350 5 6 0 -2.906987 0.702378 0.421550 6 6 0 -1.827184 1.408399 -0.104659 7 6 0 0.609518 1.294738 -0.848741 8 6 0 0.609703 -1.294311 -0.849026 9 1 0 -1.819984 -2.496560 -0.088403 10 1 0 -3.752563 -1.239767 0.848906 11 1 0 -3.752709 1.239199 0.849272 12 1 0 -1.820311 2.496497 -0.087740 13 1 0 1.002171 1.190472 -1.869450 14 1 0 1.002300 -1.189771 -1.869744 15 16 0 1.667087 -0.000012 0.238451 16 8 0 1.384350 -0.000247 1.658299 17 8 0 3.046314 0.000059 -0.186843 18 1 0 0.707744 2.346291 -0.576124 19 1 0 0.707994 -2.345952 -0.576724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418085 0.000000 3 C 2.443092 1.405041 0.000000 4 C 2.801466 2.419842 1.393318 0.000000 5 C 2.419848 2.801460 2.428846 1.405097 0.000000 6 C 1.405046 2.443089 2.816857 2.428846 1.393318 7 C 1.474406 2.417711 3.714429 4.238887 3.785542 8 C 2.417739 1.474425 2.550308 3.785543 4.238895 9 H 3.429746 2.163924 1.088252 2.158495 3.416845 10 H 3.890477 3.408869 2.155517 1.089206 2.160916 11 H 3.408875 3.890472 3.410154 2.160916 1.089206 12 H 2.163926 3.429744 3.904999 3.416846 2.158496 13 H 2.182769 2.853032 4.227506 4.910477 4.557240 14 H 2.853052 2.182761 3.341700 4.557212 4.910476 15 S 2.639898 2.639802 3.782901 4.631265 4.631309 16 O 3.187952 3.187853 3.924941 4.520879 4.520929 17 O 3.862163 3.862071 5.073439 6.025326 6.025378 18 H 2.176006 3.374746 4.554667 4.832916 4.094397 19 H 3.374776 2.176011 2.743642 4.094365 4.832902 6 7 8 9 10 6 C 0.000000 7 C 2.550312 0.000000 8 C 3.714450 2.589050 0.000000 9 H 3.905000 4.566677 2.815551 0.000000 10 H 3.410154 5.322919 4.681379 2.488562 0.000000 11 H 2.155519 4.681384 5.322925 4.309357 2.478966 12 H 1.088252 2.815567 4.566701 4.993058 4.309359 13 H 3.341741 1.098588 2.714672 4.973017 5.991913 14 H 4.227528 2.714684 1.098602 3.584155 5.477434 15 S 3.783025 1.994196 1.993960 4.301076 5.593054 16 O 3.925081 2.926193 2.925980 4.421573 5.345971 17 O 5.073574 2.837654 2.837420 5.470252 6.988181 18 H 2.743681 1.090749 3.652133 5.484569 5.897870 19 H 4.554681 3.652165 1.090760 2.579111 4.811718 11 12 13 14 15 11 H 0.000000 12 H 2.488564 0.000000 13 H 5.477474 3.584216 0.000000 14 H 5.991916 4.973052 2.380242 0.000000 15 S 5.593115 4.301268 2.510501 2.510369 0.000000 16 O 5.346039 4.421792 3.742845 3.742728 1.447725 17 O 6.988256 5.470472 2.902889 2.902730 1.443309 18 H 4.811762 2.579175 1.759347 3.776765 2.662520 19 H 5.897851 5.484591 3.776767 1.759338 2.662293 16 17 18 19 16 O 0.000000 17 O 2.483279 0.000000 18 H 3.310088 3.335454 0.000000 19 H 3.309852 3.335193 4.692243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160395 0.7248467 0.6721693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6277904201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= 0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517116355422E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-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=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.93D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001621786 0.000400367 0.009198108 2 6 0.001619341 -0.000405602 0.009196287 3 6 0.001822270 -0.000463747 -0.003857574 4 6 -0.001361758 0.001930196 -0.002326552 5 6 -0.001361195 -0.001929736 -0.002328648 6 6 0.001824653 0.000463531 -0.003858318 7 6 0.022747114 -0.017662706 0.027041661 8 6 0.022728963 0.017638997 0.027032633 9 1 -0.000017264 -0.000030597 -0.000182437 10 1 0.000112460 -0.000107286 -0.000074334 11 1 0.000112423 0.000107419 -0.000074680 12 1 -0.000017019 0.000030516 -0.000182564 13 1 -0.000766496 0.001399695 0.000759135 14 1 -0.000766139 -0.001400478 0.000758686 15 16 -0.040032826 0.000023763 -0.048860152 16 8 -0.001974272 0.000004968 -0.018491571 17 8 -0.010585847 0.000003033 0.000088525 18 1 0.002147929 -0.001545470 0.003081450 19 1 0.002145875 0.001543139 0.003080346 ------------------------------------------------------------------- Cartesian Forces: Max 0.048860152 RMS 0.011727868 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 = 0.000002475 at pt 29 Maximum DWI gradient std dev = 0.001652150 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.17546 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723876 0.709378 -0.619667 2 6 0 -0.723782 -0.709158 -0.619840 3 6 0 -1.826110 -1.408737 -0.106923 4 6 0 -2.907546 -0.701826 0.420074 5 6 0 -2.907632 0.701485 0.420273 6 6 0 -1.826294 1.408678 -0.106549 7 6 0 0.620591 1.286235 -0.835203 8 6 0 0.620767 -1.285821 -0.835493 9 1 0 -1.820134 -2.496795 -0.089606 10 1 0 -3.751951 -1.240374 0.848296 11 1 0 -3.752098 1.239807 0.848660 12 1 0 -1.820459 2.496731 -0.088944 13 1 0 0.998377 1.198913 -1.864660 14 1 0 0.998507 -1.198217 -1.864957 15 16 0 1.659703 -0.000008 0.229335 16 8 0 1.383449 -0.000245 1.651211 17 8 0 3.042297 0.000060 -0.186982 18 1 0 0.720428 2.337304 -0.557384 19 1 0 0.720665 -2.336979 -0.557991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418536 0.000000 3 C 2.442180 1.402720 0.000000 4 C 2.800175 2.418740 1.395333 0.000000 5 C 2.418746 2.800169 2.429128 1.403311 0.000000 6 C 1.402725 2.442177 2.817415 2.429128 1.395333 7 C 1.478787 2.415639 3.712091 4.239795 3.790318 8 C 2.415671 1.478803 2.555999 3.790316 4.239803 9 H 3.429620 2.163049 1.088212 2.159665 3.416375 10 H 3.889176 3.406967 2.156306 1.089233 2.160299 11 H 3.406974 3.889171 3.411356 2.160299 1.089233 12 H 2.163052 3.429617 3.905514 3.416376 2.159666 13 H 2.180781 2.855896 4.226962 4.908060 4.552500 14 H 2.855918 2.180774 3.333687 4.552475 4.908061 15 S 2.627828 2.627736 3.774716 4.624791 4.624834 16 O 3.178250 3.178153 3.921244 4.518910 4.518961 17 O 3.856735 3.856645 5.068778 6.021777 6.021828 18 H 2.177162 3.372029 4.551989 4.832591 4.098114 19 H 3.372061 2.177167 2.747938 4.098080 4.832577 6 7 8 9 10 6 C 0.000000 7 C 2.556008 0.000000 8 C 3.712114 2.572056 0.000000 9 H 3.905514 4.563372 2.825031 0.000000 10 H 3.411357 5.323256 4.685923 2.488006 0.000000 11 H 2.156307 4.685932 5.323261 4.309875 2.480181 12 H 1.088211 2.825054 4.563400 4.993526 4.309876 13 H 3.333725 1.100059 2.715820 4.975246 5.989647 14 H 4.226985 2.715827 1.100072 3.575320 5.470866 15 S 3.774836 1.966575 1.966358 4.294756 5.586378 16 O 3.921382 2.901592 2.901394 4.418840 5.343681 17 O 5.068911 2.817640 2.817422 5.466901 6.983716 18 H 2.747980 1.091740 3.635150 5.481039 5.897279 19 H 4.552005 3.635181 1.091751 2.588549 4.815027 11 12 13 14 15 11 H 0.000000 12 H 2.488009 0.000000 13 H 5.470904 3.575379 0.000000 14 H 5.989651 4.975282 2.397130 0.000000 15 S 5.586438 4.294943 2.501915 2.501788 0.000000 16 O 5.343749 4.419056 3.734650 3.734535 1.448464 17 O 6.983790 5.467118 2.903353 2.903196 1.443914 18 H 4.815075 2.588622 1.755609 3.779813 2.638975 19 H 5.897260 5.481065 3.779820 1.755601 2.638771 16 17 18 19 16 O 0.000000 17 O 2.476031 0.000000 18 H 3.283539 3.315265 0.000000 19 H 3.283319 3.315023 4.674283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342456 0.7271378 0.6734909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0019351947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= 0.000195 0.000000 0.000464 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568202295868E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.10D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002366194 0.000491225 0.009300780 2 6 0.002363177 -0.000496800 0.009298514 3 6 0.001614949 -0.000618533 -0.003472400 4 6 -0.001142699 0.001528584 -0.002630322 5 6 -0.001142041 -0.001527902 -0.002632405 6 6 0.001617668 0.000618094 -0.003473138 7 6 0.020177517 -0.015277502 0.025328952 8 6 0.020158934 0.015253280 0.025317962 9 1 -0.000030460 -0.000046064 -0.000209516 10 1 0.000086742 -0.000091712 -0.000124482 11 1 0.000086738 0.000091874 -0.000124842 12 1 -0.000030180 0.000045990 -0.000209633 13 1 -0.000516258 0.001365576 0.000924840 14 1 -0.000516171 -0.001366507 0.000924110 15 16 -0.036212184 0.000023859 -0.045314735 16 8 -0.002689953 0.000005327 -0.018145203 17 8 -0.010173239 0.000003521 -0.000812125 18 1 0.001991610 -0.001386717 0.003027365 19 1 0.001989656 0.001384409 0.003026277 ------------------------------------------------------------------- Cartesian Forces: Max 0.045314735 RMS 0.010792800 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 = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592358 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.41972 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722385 0.709658 -0.614413 2 6 0 -0.722294 -0.709441 -0.614588 3 6 0 -1.825245 -1.409119 -0.108765 4 6 0 -2.908131 -0.701063 0.418510 5 6 0 -2.908216 0.700722 0.418708 6 6 0 -1.825428 1.409059 -0.108392 7 6 0 0.631198 1.278384 -0.821461 8 6 0 0.631364 -1.277983 -0.821757 9 1 0 -1.820374 -2.497142 -0.091106 10 1 0 -3.751466 -1.240927 0.847267 11 1 0 -3.751612 1.240361 0.847629 12 1 0 -1.820698 2.497078 -0.090445 13 1 0 0.995744 1.208003 -1.858480 14 1 0 0.995874 -1.207314 -1.858782 15 16 0 1.652498 -0.000003 0.220187 16 8 0 1.382160 -0.000243 1.643678 17 8 0 3.038126 0.000062 -0.187530 18 1 0 0.733106 2.328642 -0.537351 19 1 0 0.733330 -2.328332 -0.537966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419099 0.000000 3 C 2.441556 1.400681 0.000000 4 C 2.799027 2.417694 1.397141 0.000000 5 C 2.417700 2.799020 2.429502 1.401785 0.000000 6 C 1.400686 2.441553 2.818177 2.429503 1.397142 7 C 1.482736 2.413749 3.710083 4.240588 3.794623 8 C 2.413782 1.482750 2.561344 3.794617 4.240596 9 H 3.429723 2.162335 1.088178 2.160746 3.416086 10 H 3.888010 3.405199 2.156991 1.089266 2.159799 11 H 3.405206 3.888004 3.412524 2.159799 1.089266 12 H 2.162338 3.429720 3.906242 3.416087 2.160747 13 H 2.178995 2.859286 4.227152 4.906063 4.547947 14 H 2.859310 2.178990 3.325958 4.547923 4.906066 15 S 2.615386 2.615298 3.766764 4.618457 4.618499 16 O 3.167341 3.167247 3.917070 4.516501 4.516551 17 O 3.850611 3.850524 5.064028 6.018042 6.018092 18 H 2.178417 3.369585 4.549692 4.832327 4.101633 19 H 3.369619 2.178421 2.752358 4.101596 4.832313 6 7 8 9 10 6 C 0.000000 7 C 2.561358 0.000000 8 C 3.710109 2.556367 0.000000 9 H 3.906242 4.560507 2.833940 0.000000 10 H 3.412525 5.323469 4.690012 2.487516 0.000000 11 H 2.156993 4.690025 5.323475 4.310433 2.481288 12 H 1.088178 2.833972 4.560538 4.994221 4.310435 13 H 3.325995 1.101479 2.718032 4.978176 5.987848 14 H 4.227176 2.718036 1.101491 3.566453 5.464528 15 S 3.766880 1.939679 1.939483 4.288758 5.579959 16 O 3.917206 2.876758 2.876575 4.415904 5.341131 17 O 5.064158 2.798084 2.797883 5.463548 6.979213 18 H 2.752405 1.092770 3.619252 5.477918 5.896641 19 H 4.549710 3.619281 1.092779 2.597996 4.818165 11 12 13 14 15 11 H 0.000000 12 H 2.487519 0.000000 13 H 5.464564 3.566512 0.000000 14 H 5.987854 4.978214 2.415318 0.000000 15 S 5.580017 4.288938 2.492280 2.492162 0.000000 16 O 5.341199 4.416117 3.724821 3.724710 1.448934 17 O 6.979287 5.463761 2.902158 2.902006 1.444368 18 H 4.818217 2.598078 1.752196 3.783942 2.615670 19 H 5.896621 5.477948 3.783951 1.752189 2.615489 16 17 18 19 16 O 0.000000 17 O 2.468916 0.000000 18 H 3.256051 3.295115 0.000000 19 H 3.255848 3.294892 4.656974 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525813 0.7295256 0.6747875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3841602218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= 0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614835484146E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002938342 0.000520613 0.009306378 2 6 0.002934816 -0.000526546 0.009303636 3 6 0.001442024 -0.000728533 -0.003053498 4 6 -0.000929701 0.001170369 -0.002913283 5 6 -0.000928878 -0.001169471 -0.002915391 6 6 0.001445153 0.000727895 -0.003054214 7 6 0.017359643 -0.012482345 0.023195749 8 6 0.017341220 0.012458339 0.023183141 9 1 -0.000040087 -0.000057459 -0.000236127 10 1 0.000057444 -0.000074221 -0.000181267 11 1 0.000057459 0.000074431 -0.000181638 12 1 -0.000039767 0.000057370 -0.000236236 13 1 -0.000310103 0.001351055 0.001027281 14 1 -0.000310276 -0.001352104 0.001026306 15 16 -0.031697664 0.000023228 -0.040963479 16 8 -0.003386477 0.000005602 -0.017393717 17 8 -0.009504388 0.000004007 -0.001779355 18 1 0.001786527 -0.001197126 0.002933379 19 1 0.001784713 0.001194895 0.002932335 ------------------------------------------------------------------- Cartesian Forces: Max 0.040963479 RMS 0.009686079 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 = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001615916 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66395 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720404 0.709978 -0.608551 2 6 0 -0.720315 -0.709765 -0.608727 3 6 0 -1.824376 -1.409602 -0.110557 4 6 0 -2.908658 -0.700418 0.416585 5 6 0 -2.908742 0.700078 0.416781 6 6 0 -1.824556 1.409541 -0.110184 7 6 0 0.641255 1.271446 -0.807512 8 6 0 0.641409 -1.271060 -0.807817 9 1 0 -1.820704 -2.497603 -0.092980 10 1 0 -3.751156 -1.241411 0.845660 11 1 0 -3.751302 1.240847 0.846019 12 1 0 -1.821025 2.497538 -0.092320 13 1 0 0.994135 1.218175 -1.850988 14 1 0 0.994263 -1.217494 -1.851297 15 16 0 1.645558 0.000003 0.211040 16 8 0 1.380394 -0.000240 1.635681 17 8 0 3.033825 0.000064 -0.188617 18 1 0 0.745608 2.320466 -0.515736 19 1 0 0.745819 -2.320173 -0.516359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419743 0.000000 3 C 2.441182 1.398891 0.000000 4 C 2.797959 2.416650 1.398745 0.000000 5 C 2.416657 2.797953 2.429955 1.400496 0.000000 6 C 1.398896 2.441178 2.819143 2.429957 1.398746 7 C 1.486253 2.412174 3.708517 4.241290 3.798400 8 C 2.412210 1.486264 2.566215 3.798390 4.241297 9 H 3.430022 2.161762 1.088149 2.161752 3.415969 10 H 3.886915 3.403511 2.157573 1.089304 2.159393 11 H 3.403519 3.886908 3.413643 2.159392 1.089304 12 H 2.161766 3.430019 3.907184 3.415970 2.161753 13 H 2.177512 2.863477 4.228276 4.904557 4.543529 14 H 2.863503 2.177509 3.318404 4.543506 4.904560 15 S 2.602608 2.602526 3.759102 4.612345 4.612384 16 O 3.155050 3.154960 3.912314 4.513581 4.513630 17 O 3.843769 3.843686 5.059187 6.014154 6.014203 18 H 2.179788 3.367473 4.547790 4.832041 4.104817 19 H 3.367510 2.179792 2.756759 4.104777 4.832027 6 7 8 9 10 6 C 0.000000 7 C 2.566235 0.000000 8 C 3.708544 2.542506 0.000000 9 H 3.907184 4.558237 2.842077 0.000000 10 H 3.413645 5.323599 4.693559 2.487109 0.000000 11 H 2.157575 4.693577 5.323604 4.311025 2.482258 12 H 1.088149 2.842117 4.558273 4.995141 4.311027 13 H 3.318440 1.102816 2.721932 4.982060 5.986591 14 H 4.228301 2.721934 1.102827 3.557302 5.458311 15 S 3.759212 1.913802 1.913631 4.283157 5.573901 16 O 3.912446 2.851790 2.851625 4.412723 5.338300 17 O 5.059313 2.779178 2.778996 5.460215 6.974738 18 H 2.756810 1.093831 3.604890 5.475260 5.895868 19 H 4.547810 3.604917 1.093840 2.607254 4.820955 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 H 5.458346 3.557360 0.000000 14 H 5.986597 4.982099 2.435669 0.000000 15 S 5.573957 4.283329 2.481986 2.481878 0.000000 16 O 5.338368 4.412932 3.713569 3.713466 1.449109 17 O 6.974810 5.460423 2.899587 2.899443 1.444650 18 H 4.821012 2.607344 1.749202 3.789817 2.592810 19 H 5.895849 5.475293 3.789828 1.749196 2.592653 16 17 18 19 16 O 0.000000 17 O 2.462093 0.000000 18 H 3.227574 3.275242 0.000000 19 H 3.227390 3.275040 4.640639 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2709013 0.7320145 0.6760415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7713075785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= 0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656401016442E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-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 0.003329258 0.000509557 0.009196015 2 6 0.003325293 -0.000515848 0.009192844 3 6 0.001299130 -0.000791345 -0.002606559 4 6 -0.000738219 0.000862894 -0.003165831 5 6 -0.000737227 -0.000861746 -0.003167976 6 6 0.001302701 0.000790463 -0.002607192 7 6 0.014370202 -0.009381847 0.020701101 8 6 0.014352621 0.009358935 0.020687448 9 1 -0.000046418 -0.000064419 -0.000259826 10 1 0.000024318 -0.000055720 -0.000243790 11 1 0.000024369 0.000055975 -0.000244187 12 1 -0.000046045 0.000064334 -0.000259923 13 1 -0.000157076 0.001355616 0.001068719 14 1 -0.000157470 -0.001356739 0.001067568 15 16 -0.026606874 0.000021765 -0.035939976 16 8 -0.004028763 0.000005760 -0.016226179 17 8 -0.008581425 0.000004456 -0.002787164 18 1 0.001536628 -0.000983963 0.002797953 19 1 0.001534996 0.000981872 0.002796956 ------------------------------------------------------------------- Cartesian Forces: Max 0.035939976 RMS 0.008446261 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 = 0.000001966 at pt 33 Maximum DWI gradient std dev = 0.001738261 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.90816 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717902 0.710329 -0.601930 2 6 0 -0.717816 -0.710120 -0.602109 3 6 0 -1.823472 -1.410187 -0.112285 4 6 0 -2.909139 -0.699880 0.414197 5 6 0 -2.909223 0.699541 0.414391 6 6 0 -1.823649 1.410126 -0.111912 7 6 0 0.650623 1.265780 -0.793374 8 6 0 0.650765 -1.265411 -0.793689 9 1 0 -1.821127 -2.498176 -0.095320 10 1 0 -3.751106 -1.241807 0.843245 11 1 0 -3.751251 1.241245 0.843600 12 1 0 -1.821444 2.498110 -0.094660 13 1 0 0.993352 1.230001 -1.842243 14 1 0 0.993475 -1.229330 -1.842563 15 16 0 1.639020 0.000008 0.201953 16 8 0 1.378034 -0.000237 1.627225 17 8 0 3.029445 0.000067 -0.190425 18 1 0 0.757663 2.313005 -0.492201 19 1 0 0.757861 -2.312729 -0.492832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420450 0.000000 3 C 2.441030 1.397318 0.000000 4 C 2.796914 2.415550 1.400140 0.000000 5 C 2.415557 2.796906 2.430472 1.399421 0.000000 6 C 1.397323 2.441025 2.820313 2.430474 1.400142 7 C 1.489308 2.411097 3.707537 4.241928 3.801556 8 C 2.411134 1.489316 2.570432 3.801543 4.241934 9 H 3.430490 2.161313 1.088124 2.162694 3.416014 10 H 3.885832 3.401850 2.158046 1.089346 2.159054 11 H 3.401858 3.885825 3.414695 2.159052 1.089346 12 H 2.161317 3.430487 3.908338 3.416015 2.162695 13 H 2.176425 2.868815 4.230585 4.903611 4.539150 14 H 2.868843 2.176424 3.310856 4.539128 4.903615 15 S 2.589569 2.589493 3.751833 4.606588 4.606625 16 O 3.141175 3.141090 3.906852 4.510077 4.510125 17 O 3.836199 3.836120 5.054278 6.010182 6.010229 18 H 2.181261 3.365770 4.546290 4.831612 4.107460 19 H 3.365807 2.181265 2.760920 4.107417 4.831597 6 7 8 9 10 6 C 0.000000 7 C 2.570457 0.000000 8 C 3.707565 2.531191 0.000000 9 H 3.908338 4.556774 2.849154 0.000000 10 H 3.414698 5.323695 4.696443 2.486802 0.000000 11 H 2.158048 4.696465 5.323700 4.311638 2.483052 12 H 1.088124 2.849202 4.556813 4.996286 4.311640 13 H 3.310889 1.104025 2.728353 4.987217 5.985947 14 H 4.230611 2.728355 1.104033 3.547508 5.452043 15 S 3.751936 1.889387 1.889243 4.278074 5.568377 16 O 3.906980 2.826875 2.826731 4.409250 5.335184 17 O 5.054400 2.761227 2.761065 5.456951 6.970409 18 H 2.760975 1.094917 3.592685 5.473128 5.894837 19 H 4.546311 3.592708 1.094925 2.616024 4.823148 11 12 13 14 15 11 H 0.000000 12 H 2.486805 0.000000 13 H 5.452077 3.547566 0.000000 14 H 5.985954 4.987258 2.459331 0.000000 15 S 5.568429 4.278236 2.471539 2.471446 0.000000 16 O 5.335251 4.409454 3.701172 3.701079 1.448970 17 O 6.970479 5.457153 2.896017 2.895885 1.444729 18 H 4.823208 2.616122 1.746729 3.798318 2.570719 19 H 5.894818 5.473165 3.798329 1.746724 2.570588 16 17 18 19 16 O 0.000000 17 O 2.455812 0.000000 18 H 3.198111 3.256033 0.000000 19 H 3.197948 3.255851 4.625734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889653 0.7346027 0.6772236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1579461720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= 0.000226 0.000000 0.000593 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692500518807E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-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=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003531051 0.000473726 0.008945912 2 6 0.003526806 -0.000480318 0.008942388 3 6 0.001177390 -0.000805442 -0.002137275 4 6 -0.000586780 0.000609905 -0.003376495 5 6 -0.000585587 -0.000608508 -0.003378678 6 6 0.001181413 0.000804330 -0.002137777 7 6 0.011316750 -0.006137772 0.017939025 8 6 0.011300807 0.006116941 0.017925114 9 1 -0.000049739 -0.000066656 -0.000277271 10 1 -0.000012861 -0.000037223 -0.000310433 11 1 -0.000012780 0.000037533 -0.000310852 12 1 -0.000049305 0.000066566 -0.000277351 13 1 -0.000062175 0.001373523 0.001054903 14 1 -0.000062725 -0.001374648 0.001053651 15 16 -0.021122290 0.000019308 -0.030444381 16 8 -0.004568086 0.000005778 -0.014649994 17 8 -0.007419056 0.000004846 -0.003797708 18 1 0.001249285 -0.000758221 0.002619077 19 1 0.001247881 0.000756334 0.002618146 ------------------------------------------------------------------- Cartesian Forces: Max 0.030444381 RMS 0.007131743 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 = 0.000001711 at pt 33 Maximum DWI gradient std dev = 0.001978791 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 = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 4.15229 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714850 0.710706 -0.594392 2 6 0 -0.714768 -0.710503 -0.594574 3 6 0 -1.822506 -1.410871 -0.113914 4 6 0 -2.909604 -0.699438 0.411216 5 6 0 -2.909687 0.699100 0.411409 6 6 0 -1.822680 1.410809 -0.113542 7 6 0 0.659084 1.261856 -0.779113 8 6 0 0.659212 -1.261503 -0.779440 9 1 0 -1.821647 -2.498857 -0.098211 10 1 0 -3.751449 -1.242091 0.839696 11 1 0 -3.751594 1.241533 0.840047 12 1 0 -1.821960 2.498790 -0.097553 13 1 0 0.993099 1.244185 -1.832319 14 1 0 0.993216 -1.243525 -1.832652 15 16 0 1.633098 0.000014 0.193032 16 8 0 1.374946 -0.000233 1.618372 17 8 0 3.025090 0.000070 -0.193203 18 1 0 0.768824 2.306574 -0.466433 19 1 0 0.769009 -2.306316 -0.467073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421208 0.000000 3 C 2.441075 1.395934 0.000000 4 C 2.795836 2.414341 1.401314 0.000000 5 C 2.414348 2.795827 2.431029 1.398538 0.000000 6 C 1.395940 2.441070 2.821679 2.431032 1.401316 7 C 1.491839 2.410751 3.707323 4.242533 3.803966 8 C 2.410788 1.491844 2.573745 3.803949 4.242538 9 H 3.431106 2.160964 1.088100 2.163579 3.416207 10 H 3.884708 3.400169 2.158398 1.089390 2.158753 11 H 3.400177 3.884700 3.415650 2.158752 1.089390 12 H 2.160969 3.431102 3.909695 3.416208 2.163579 13 H 2.175811 2.875696 4.234368 4.903286 4.534663 14 H 2.875725 2.175812 3.303083 4.534642 4.903290 15 S 2.576428 2.576360 3.745131 4.601411 4.601446 16 O 3.125542 3.125463 3.900566 4.505939 4.505986 17 O 3.827938 3.827865 5.049379 6.006266 6.006311 18 H 2.182764 3.364553 4.545179 4.830860 4.109260 19 H 3.364590 2.182767 2.764506 4.109214 4.830844 6 7 8 9 10 6 C 0.000000 7 C 2.573776 0.000000 8 C 3.707352 2.523359 0.000000 9 H 3.909695 4.556381 2.854782 0.000000 10 H 3.415654 5.323823 4.698501 2.486618 0.000000 11 H 2.158401 4.698528 5.323827 4.312254 2.483624 12 H 1.088099 2.854839 4.556423 4.997647 4.312256 13 H 3.303115 1.105044 2.738340 4.994025 5.985982 14 H 4.234395 2.738343 1.105051 3.536608 5.445484 15 S 3.745227 1.867087 1.866971 4.273692 5.563663 16 O 3.900689 2.802367 2.802245 4.405450 5.331836 17 O 5.049495 2.744700 2.744561 5.453853 6.966443 18 H 2.764565 1.096014 3.583456 5.471589 5.893375 19 H 4.545201 3.583476 1.096021 2.623858 4.824393 11 12 13 14 15 11 H 0.000000 12 H 2.486619 0.000000 13 H 5.445517 3.536666 0.000000 14 H 5.985988 4.994067 2.487710 0.000000 15 S 5.563713 4.273844 2.461627 2.461551 0.000000 16 O 5.331903 4.405647 3.688042 3.687961 1.448529 17 O 6.966511 5.454048 2.891974 2.891856 1.444583 18 H 4.824456 2.623963 1.744882 3.810526 2.549918 19 H 5.893356 5.471627 3.810534 1.744878 2.549813 16 17 18 19 16 O 0.000000 17 O 2.450464 0.000000 18 H 3.167831 3.238109 0.000000 19 H 3.167689 3.237950 4.612889 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063802 0.7372692 0.6782860 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5346972229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= 0.000207 0.000000 0.000631 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723055733880E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-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=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003537802 0.000423134 0.008531332 2 6 0.003533498 -0.000429904 0.008527625 3 6 0.001063374 -0.000770583 -0.001654828 4 6 -0.000497504 0.000412041 -0.003531875 5 6 -0.000496111 -0.000410395 -0.003534069 6 6 0.001067794 0.000769257 -0.001655134 7 6 0.008357423 -0.002995600 0.015059886 8 6 0.008343920 0.002977813 0.015046666 9 1 -0.000050210 -0.000063961 -0.000283972 10 1 -0.000053896 -0.000019970 -0.000378106 11 1 -0.000053783 0.000020335 -0.000378543 12 1 -0.000049711 0.000063867 -0.000284028 13 1 -0.000024642 0.001392111 0.000995929 14 1 -0.000025257 -0.001393147 0.000994670 15 16 -0.015533098 0.000015870 -0.024778295 16 8 -0.004935931 0.000005622 -0.012715515 17 8 -0.006060441 0.000005135 -0.004753516 18 1 0.000938955 -0.000536698 0.002396314 19 1 0.000937819 0.000535071 0.002395460 ------------------------------------------------------------------- Cartesian Forces: Max 0.024778295 RMS 0.005829250 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 = 0.000001355 at pt 33 Maximum DWI gradient std dev = 0.002349973 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 = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 4.39631 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711261 0.711100 -0.585833 2 6 0 -0.711183 -0.710904 -0.586019 3 6 0 -1.821466 -1.411636 -0.115375 4 6 0 -2.910116 -0.699082 0.407496 5 6 0 -2.910198 0.698746 0.407686 6 6 0 -1.821635 1.411573 -0.115003 7 6 0 0.666339 1.260188 -0.764887 8 6 0 0.666455 -1.259852 -0.765227 9 1 0 -1.822265 -2.499624 -0.101683 10 1 0 -3.752394 -1.242237 0.834601 11 1 0 -3.752536 1.241684 0.834947 12 1 0 -1.822572 2.499557 -0.101024 13 1 0 0.992957 1.261418 -1.821353 14 1 0 0.993066 -1.260769 -1.821701 15 16 0 1.628096 0.000020 0.184460 16 8 0 1.371035 -0.000229 1.609311 17 8 0 3.020949 0.000074 -0.197249 18 1 0 0.778432 2.301548 -0.438341 19 1 0 0.778604 -2.301309 -0.438991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422004 0.000000 3 C 2.441290 1.394725 0.000000 4 C 2.794688 2.412989 1.402244 0.000000 5 C 2.412997 2.794678 2.431593 1.397828 0.000000 6 C 1.394730 2.441284 2.823209 2.431596 1.402246 7 C 1.493767 2.411383 3.708057 4.243142 3.805491 8 C 2.411418 1.493770 2.575868 3.805471 4.243145 9 H 3.431834 2.160695 1.088075 2.164402 3.416522 10 H 3.883509 3.398446 2.158618 1.089434 2.158464 11 H 3.398454 3.883500 3.416468 2.158462 1.089435 12 H 2.160700 3.431831 3.911219 3.416524 2.164402 13 H 2.175711 2.884476 4.239877 4.903602 4.529882 14 H 2.884505 2.175713 3.294829 4.529861 4.903604 15 S 2.563509 2.563451 3.739271 4.597158 4.597190 16 O 3.108151 3.108080 3.893414 4.501223 4.501269 17 O 3.819156 3.819090 5.044662 6.002672 6.002715 18 H 2.184139 3.363872 4.544394 4.829556 4.109833 19 H 3.363907 2.184141 2.767058 4.109785 4.829540 6 7 8 9 10 6 C 0.000000 7 C 2.575904 0.000000 8 C 3.708085 2.520040 0.000000 9 H 3.911220 4.557322 2.858506 0.000000 10 H 3.416472 5.324067 4.699573 2.486573 0.000000 11 H 2.158621 4.699603 5.324070 4.312842 2.483921 12 H 1.088074 2.858570 4.557365 4.999181 4.312845 13 H 3.294860 1.105803 2.752964 5.002818 5.986713 14 H 4.239902 2.752968 1.105808 3.524105 5.438352 15 S 3.739359 1.847772 1.847684 4.270257 5.560176 16 O 3.893531 2.778860 2.778761 4.401323 5.328441 17 O 5.044771 2.730255 2.730138 5.451087 6.963205 18 H 2.767120 1.097100 3.578123 5.470670 5.891280 19 H 4.544415 3.578139 1.097106 2.630139 4.824273 11 12 13 14 15 11 H 0.000000 12 H 2.486574 0.000000 13 H 5.438384 3.524162 0.000000 14 H 5.986718 5.002859 2.522188 0.000000 15 S 5.560222 4.270397 2.453124 2.453066 0.000000 16 O 5.328506 4.401511 3.674800 3.674733 1.447853 17 O 6.963270 5.451272 2.888158 2.888058 1.444210 18 H 4.824339 2.630249 1.743736 3.827514 2.531175 19 H 5.891261 5.470709 3.827519 1.743733 2.531095 16 17 18 19 16 O 0.000000 17 O 2.446605 0.000000 18 H 3.137234 3.222390 0.000000 19 H 3.137114 3.222253 4.602858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225652 0.7399525 0.6791563 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8866867643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= 0.000161 0.000000 0.000660 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748411820043E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-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=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-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 0.003352501 0.000363213 0.007938720 2 6 0.003348413 -0.000369949 0.007935093 3 6 0.000940252 -0.000689861 -0.001176880 4 6 -0.000493533 0.000266720 -0.003618690 5 6 -0.000491978 -0.000264846 -0.003620811 6 6 0.000944914 0.000688379 -0.001176935 7 6 0.005706442 -0.000287234 0.012282211 8 6 0.005695989 0.000273157 0.012270618 9 1 -0.000047808 -0.000056490 -0.000274664 10 1 -0.000097347 -0.000005418 -0.000441466 11 1 -0.000097206 0.000005832 -0.000441906 12 1 -0.000047249 0.000056394 -0.000274689 13 1 -0.000034837 0.001391191 0.000907147 14 1 -0.000035416 -0.001392043 0.000905968 15 16 -0.010260887 0.000011752 -0.019358603 16 8 -0.005044163 0.000005269 -0.010552543 17 8 -0.004600466 0.000005268 -0.005571914 18 1 0.000631609 -0.000342344 0.002135055 19 1 0.000630769 0.000341010 0.002134290 ------------------------------------------------------------------- Cartesian Forces: Max 0.019358603 RMS 0.004650806 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 = 0.000000902 at pt 33 Maximum DWI gradient std dev = 0.002842029 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 = 0.24387 NET REACTION COORDINATE UP TO THIS POINT = 4.64018 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707249 0.711496 -0.576313 2 6 0 -0.707176 -0.711308 -0.576503 3 6 0 -1.820378 -1.412441 -0.116561 4 6 0 -2.910798 -0.698801 0.402927 5 6 0 -2.910877 0.698468 0.403115 6 6 0 -1.820541 1.412376 -0.116189 7 6 0 0.672100 1.261106 -0.750950 8 6 0 0.672205 -1.260786 -0.751303 9 1 0 -1.822962 -2.500431 -0.105597 10 1 0 -3.754199 -1.242233 0.827562 11 1 0 -3.754339 1.241686 0.827901 12 1 0 -1.823259 2.500362 -0.104938 13 1 0 0.992423 1.281996 -1.809599 14 1 0 0.992525 -1.281358 -1.809962 15 16 0 1.624356 0.000024 0.176487 16 8 0 1.366354 -0.000224 1.600393 17 8 0 3.017299 0.000079 -0.202821 18 1 0 0.785748 2.298217 -0.408328 19 1 0 0.785910 -2.297996 -0.408988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422804 0.000000 3 C 2.441626 1.393683 0.000000 4 C 2.793471 2.411512 1.402913 0.000000 5 C 2.411519 2.793460 2.432116 1.397269 0.000000 6 C 1.393688 2.441620 2.824817 2.432120 1.402916 7 C 1.495049 2.413142 3.709818 4.243798 3.806067 8 C 2.413174 1.495049 2.576600 3.806045 4.243799 9 H 3.432618 2.160484 1.088048 2.165145 3.416914 10 H 3.882245 3.396708 2.158704 1.089476 2.158162 11 H 3.396716 3.882234 3.417105 2.158160 1.089476 12 H 2.160489 3.432614 3.912821 3.416916 2.165145 13 H 2.176086 2.895242 4.247143 4.904484 4.524639 14 H 2.895270 2.176088 3.285911 4.524619 4.904484 15 S 2.551329 2.551279 3.734585 4.594263 4.594292 16 O 3.089405 3.089343 3.885556 4.496217 4.496260 17 O 3.810231 3.810173 5.040414 5.999808 5.999848 18 H 2.185163 3.363680 4.543787 4.827494 4.108852 19 H 3.363713 2.185164 2.768115 4.108805 4.827478 6 7 8 9 10 6 C 0.000000 7 C 2.576638 0.000000 8 C 3.709844 2.521892 0.000000 9 H 3.912822 4.559712 2.859985 0.000000 10 H 3.417110 5.324521 4.699596 2.486669 0.000000 11 H 2.158707 4.699628 5.324522 4.313360 2.483919 12 H 1.088048 2.860052 4.559754 5.000793 4.313363 13 H 3.285940 1.106246 2.772773 5.013659 5.988052 14 H 4.247165 2.772780 1.106249 3.509696 5.430419 15 S 3.734663 1.832283 1.832219 4.268002 5.558412 16 O 3.885665 2.757128 2.757051 4.396950 5.325403 17 O 5.040514 2.718565 2.718470 5.448864 6.961193 18 H 2.768177 1.098136 3.577293 5.470286 5.888405 19 H 4.543807 3.577304 1.098141 2.634244 4.822477 11 12 13 14 15 11 H 0.000000 12 H 2.486669 0.000000 13 H 5.430449 3.509750 0.000000 14 H 5.988054 5.013696 2.563355 0.000000 15 S 5.558455 4.268130 2.446902 2.446862 0.000000 16 O 5.325466 4.397126 3.662234 3.662182 1.447091 17 O 6.961254 5.449036 2.885337 2.885255 1.443664 18 H 4.822541 2.634354 1.743267 3.849766 2.515345 19 H 5.888387 5.470324 3.849767 1.743264 2.515287 16 17 18 19 16 O 0.000000 17 O 2.444831 0.000000 18 H 3.107233 3.209905 0.000000 19 H 3.107134 3.209789 4.596213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368769 0.7425327 0.6797459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1952889734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= 0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769330288410E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-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 0.003001536 0.000297637 0.007187281 2 6 0.002997942 -0.000304073 0.007184039 3 6 0.000792191 -0.000573478 -0.000732102 4 6 -0.000588855 0.000167476 -0.003630326 5 6 -0.000587225 -0.000165423 -0.003632251 6 6 0.000796846 0.000571937 -0.000731882 7 6 0.003584321 0.001653742 0.009853038 8 6 0.003577061 -0.001664050 0.009843708 9 1 -0.000042593 -0.000045375 -0.000245447 10 1 -0.000139767 0.000005092 -0.000493140 11 1 -0.000139606 -0.000004645 -0.000493559 12 1 -0.000041994 0.000045281 -0.000245432 13 1 -0.000072304 0.001348098 0.000807396 14 1 -0.000072766 -0.001348706 0.000806364 15 16 -0.005789283 0.000007615 -0.014638007 16 8 -0.004807951 0.000004728 -0.008384395 17 8 -0.003194573 0.000005200 -0.006157587 18 1 0.000363784 -0.000197904 0.001851488 19 1 0.000363234 0.000196849 0.001850816 ------------------------------------------------------------------- Cartesian Forces: Max 0.014638007 RMS 0.003696381 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 = 0.000000441 at pt 33 Maximum DWI gradient std dev = 0.003448487 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 = 0.24377 NET REACTION COORDINATE UP TO THIS POINT = 4.88395 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703049 0.711868 -0.566107 2 6 0 -0.702981 -0.711690 -0.566301 3 6 0 -1.819322 -1.413219 -0.117360 4 6 0 -2.911833 -0.698584 0.397479 5 6 0 -2.911909 0.698253 0.397665 6 6 0 -1.819479 1.413151 -0.116987 7 6 0 0.676280 1.264424 -0.737520 8 6 0 0.676376 -1.264116 -0.737886 9 1 0 -1.823687 -2.501203 -0.109585 10 1 0 -3.757108 -1.242095 0.818362 11 1 0 -3.757246 1.241557 0.818693 12 1 0 -1.823973 2.501132 -0.108926 13 1 0 0.991099 1.305428 -1.797366 14 1 0 0.991193 -1.304798 -1.797747 15 16 0 1.622091 0.000027 0.169323 16 8 0 1.361225 -0.000219 1.592028 17 8 0 3.014397 0.000085 -0.210002 18 1 0 0.790372 2.296517 -0.377309 19 1 0 0.790527 -2.296313 -0.377981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423558 0.000000 3 C 2.442015 1.392806 0.000000 4 C 2.792239 2.409994 1.403333 0.000000 5 C 2.410001 2.792227 2.432553 1.396837 0.000000 6 C 1.392810 2.442007 2.826371 2.432558 1.403336 7 C 1.495744 2.415927 3.712466 4.244547 3.805824 8 C 2.415955 1.495742 2.576004 3.805802 4.244545 9 H 3.433375 2.160307 1.088020 2.165782 3.417316 10 H 3.880979 3.395042 2.158674 1.089512 2.157846 11 H 3.395049 3.880968 3.417540 2.157844 1.089512 12 H 2.160312 3.433371 3.914363 3.417319 2.165782 13 H 2.176799 2.907610 4.255812 4.905740 4.518882 14 H 2.907635 2.176801 3.276347 4.518864 4.905737 15 S 2.540443 2.540402 3.731324 4.593101 4.593127 16 O 3.070154 3.070102 3.877429 4.491512 4.491553 17 O 3.801691 3.801641 5.036948 5.998114 5.998150 18 H 2.185649 3.363797 4.543151 4.824650 4.106326 19 H 3.363825 2.185649 2.767506 4.106281 4.824634 6 7 8 9 10 6 C 0.000000 7 C 2.576042 0.000000 8 C 3.712488 2.528540 0.000000 9 H 3.914364 4.563341 2.859276 0.000000 10 H 3.417546 5.325255 4.698742 2.486877 0.000000 11 H 2.158677 4.698774 5.325255 4.313769 2.483652 12 H 1.088020 2.859343 4.563380 5.002335 4.313771 13 H 3.276374 1.106375 2.797161 5.026138 5.989773 14 H 4.255829 2.797169 1.106377 3.493540 5.421653 15 S 3.731393 1.820885 1.820841 4.267004 5.558768 16 O 3.877529 2.737749 2.737691 4.392502 5.323359 17 O 5.037039 2.709911 2.709835 5.447346 6.960878 18 H 2.767566 1.099084 3.580659 5.470201 5.884809 19 H 4.543168 3.580666 1.099087 2.635930 4.819086 11 12 13 14 15 11 H 0.000000 12 H 2.486876 0.000000 13 H 5.421681 3.493590 0.000000 14 H 5.989771 5.026170 2.610226 0.000000 15 S 5.558807 4.267119 2.443377 2.443351 0.000000 16 O 5.323420 4.392664 3.650987 3.650948 1.446423 17 O 6.960934 5.447502 2.883987 2.883922 1.443054 18 H 4.819148 2.636038 1.743305 3.876525 2.502884 19 H 5.884793 5.470236 3.876522 1.743303 2.502843 16 17 18 19 16 O 0.000000 17 O 2.445463 0.000000 18 H 3.078825 3.201231 0.000000 19 H 3.078747 3.201134 4.592830 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489895 0.7448534 0.6799824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4463392835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000015 0.000000 0.000655 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786754410983E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-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 0.002542361 0.000232013 0.006341503 2 6 0.002539443 -0.000237895 0.006338909 3 6 0.000612643 -0.000439684 -0.000352496 4 6 -0.000773456 0.000104202 -0.003574773 5 6 -0.000771864 -0.000102048 -0.003576366 6 6 0.000617003 0.000438209 -0.000352029 7 6 0.002100092 0.002678962 0.007931373 8 6 0.002095611 -0.002686126 0.007924414 9 1 -0.000035361 -0.000032966 -0.000197443 10 1 -0.000176457 0.000011054 -0.000526608 11 1 -0.000176284 -0.000010601 -0.000526972 12 1 -0.000034759 0.000032881 -0.000197388 13 1 -0.000111849 0.001250663 0.000712518 14 1 -0.000112156 -0.001251033 0.000711657 15 16 -0.002444532 0.000004228 -0.010899700 16 8 -0.004195317 0.000004053 -0.006450604 17 8 -0.002009322 0.000004921 -0.006446522 18 1 0.000167253 -0.000112419 0.001570550 19 1 0.000166951 0.000111585 0.001569978 ------------------------------------------------------------------- Cartesian Forces: Max 0.010899700 RMS 0.002991088 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 = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004195364 at pt 36 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 = 0.24383 NET REACTION COORDINATE UP TO THIS POINT = 5.12779 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698943 0.712195 -0.555562 2 6 0 -0.698879 -0.712027 -0.555760 3 6 0 -1.818417 -1.413904 -0.117705 4 6 0 -2.913443 -0.698414 0.391179 5 6 0 -2.913517 0.698087 0.391362 6 6 0 -1.818566 1.413834 -0.117331 7 6 0 0.679099 1.269424 -0.724612 8 6 0 0.679189 -1.269128 -0.724988 9 1 0 -1.824386 -2.501872 -0.113141 10 1 0 -3.761284 -1.241874 0.807011 11 1 0 -3.761418 1.241345 0.807336 12 1 0 -1.824660 2.501799 -0.112481 13 1 0 0.988869 1.330560 -1.784859 14 1 0 0.988959 -1.329935 -1.785255 15 16 0 1.621266 0.000029 0.163021 16 8 0 1.356213 -0.000214 1.584484 17 8 0 3.012343 0.000091 -0.218681 18 1 0 0.792563 2.295968 -0.346239 19 1 0 0.792714 -2.295780 -0.346922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424221 0.000000 3 C 2.442384 1.392081 0.000000 4 C 2.791083 2.408562 1.403557 0.000000 5 C 2.408569 2.791072 2.432879 1.396501 0.000000 6 C 1.392085 2.442376 2.827739 2.432885 1.403560 7 C 1.496022 2.419397 3.715666 4.245437 3.805090 8 C 2.419420 1.496019 2.574449 3.805069 4.245434 9 H 3.434033 2.160144 1.087993 2.166297 3.417670 10 H 3.879810 3.393554 2.158571 1.089541 2.157527 11 H 3.393560 3.879799 3.417793 2.157525 1.089542 12 H 2.160149 3.434029 3.915712 3.417672 2.166297 13 H 2.177672 2.920846 4.265248 4.907129 4.512713 14 H 2.920865 2.177674 3.266364 4.512696 4.907123 15 S 2.531187 2.531154 3.729535 4.593851 4.593874 16 O 3.051391 3.051348 3.869656 4.487919 4.487957 17 O 3.793972 3.793930 5.034463 5.997898 5.997930 18 H 2.185576 3.363975 4.542312 4.821264 4.102719 19 H 3.363998 2.185575 2.765547 4.102678 4.821250 6 7 8 9 10 6 C 0.000000 7 C 2.574485 0.000000 8 C 3.715685 2.538552 0.000000 9 H 3.915712 4.567714 2.856905 0.000000 10 H 3.417799 5.326302 4.697400 2.487136 0.000000 11 H 2.158573 4.697430 5.326302 4.314052 2.483220 12 H 1.087993 2.856967 4.567747 5.003671 4.314055 13 H 3.266386 1.106264 2.824465 5.039502 5.991592 14 H 4.265259 2.824473 1.106264 3.476249 5.412246 15 S 3.729596 1.812990 1.812961 4.267118 5.561375 16 O 3.869745 2.720733 2.720691 4.388215 5.323059 17 O 5.034543 2.703923 2.703861 5.446550 6.962510 18 H 2.765602 1.099923 3.586950 5.470102 5.880802 19 H 4.542327 3.586954 1.099926 2.635591 4.814684 11 12 13 14 15 11 H 0.000000 12 H 2.487135 0.000000 13 H 5.412270 3.476291 0.000000 14 H 5.991585 5.039525 2.660495 0.000000 15 S 5.561411 4.267219 2.442227 2.442212 0.000000 16 O 5.323117 4.388361 3.641205 3.641177 1.445963 17 O 6.962562 5.446689 2.884009 2.883957 1.442495 18 H 4.814739 2.635691 1.743610 3.905959 2.493477 19 H 5.880790 5.470135 3.905955 1.743608 2.493448 16 17 18 19 16 O 0.000000 17 O 2.448300 0.000000 18 H 3.052514 3.196051 0.000000 19 H 3.052455 3.195970 4.591748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591791 0.7467817 0.6798374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6378984234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 0.000120 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801480217126E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-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=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-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 0.002045299 0.000173873 0.005488124 2 6 0.002043107 -0.000179039 0.005486272 3 6 0.000408771 -0.000308316 -0.000058030 4 6 -0.001011007 0.000065715 -0.003473011 5 6 -0.001009549 -0.000063550 -0.003474174 6 6 0.000412605 0.000307016 -0.000057386 7 6 0.001182769 0.002926185 0.006502468 8 6 0.001180319 -0.002931158 0.006497559 9 1 -0.000027970 -0.000021748 -0.000138213 10 1 -0.000203929 0.000013182 -0.000540069 11 1 -0.000203756 -0.000012749 -0.000540352 12 1 -0.000027404 0.000021674 -0.000138124 13 1 -0.000136798 0.001106666 0.000629320 14 1 -0.000136966 -0.001106861 0.000628619 15 16 -0.000222015 0.000001983 -0.008120928 16 8 -0.003256689 0.000003328 -0.004872358 17 8 -0.001134754 0.000004476 -0.006445594 18 1 0.000049046 -0.000075504 0.001313171 19 1 0.000048920 0.000074826 0.001312704 ------------------------------------------------------------------- Cartesian Forces: Max 0.008120928 RMS 0.002479488 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 = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005016520 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 = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 5.37176 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695155 0.712469 -0.544923 2 6 0 -0.695095 -0.712310 -0.545124 3 6 0 -1.817791 -1.414454 -0.117590 4 6 0 -2.915844 -0.698275 0.384032 5 6 0 -2.915916 0.697953 0.384213 6 6 0 -1.817932 1.414381 -0.117215 7 6 0 0.680927 1.275233 -0.712061 8 6 0 0.681013 -1.274945 -0.712445 9 1 0 -1.825041 -2.502399 -0.115805 10 1 0 -3.766814 -1.241630 0.793624 11 1 0 -3.766944 1.241111 0.793944 12 1 0 -1.825301 2.502324 -0.115142 13 1 0 0.985867 1.356105 -1.772127 14 1 0 0.985953 -1.355483 -1.772537 15 16 0 1.621677 0.000031 0.157504 16 8 0 1.352003 -0.000210 1.577841 17 8 0 3.011063 0.000098 -0.228668 18 1 0 0.793032 2.295929 -0.315738 19 1 0 0.793181 -2.295757 -0.316433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424779 0.000000 3 C 2.442688 1.391487 0.000000 4 C 2.790093 2.407334 1.403659 0.000000 5 C 2.407339 2.790081 2.433094 1.396228 0.000000 6 C 1.391490 2.442680 2.828834 2.433100 1.403661 7 C 1.496075 2.423145 3.719059 4.246518 3.804253 8 C 2.423163 1.496071 2.572419 3.804234 4.246515 9 H 3.434553 2.159979 1.087971 2.166691 3.417935 10 H 3.878827 3.392327 2.158442 1.089564 2.157227 11 H 3.392332 3.878816 3.417911 2.157224 1.089564 12 H 2.159983 3.434549 3.916786 3.417937 2.166691 13 H 2.178562 2.934197 4.274808 4.908447 4.506315 14 H 2.934210 2.178563 3.256272 4.506300 4.908437 15 S 2.523625 2.523599 3.729126 4.596526 4.596547 16 O 3.033957 3.033922 3.862922 4.486312 4.486347 17 O 3.787286 3.787252 5.033003 5.999279 5.999308 18 H 2.185079 3.364022 4.541211 4.817749 4.098750 19 H 3.364041 2.185079 2.762862 4.098715 4.817738 6 7 8 9 10 6 C 0.000000 7 C 2.572450 0.000000 8 C 3.719073 2.550179 0.000000 9 H 3.916786 4.572297 2.853582 0.000000 10 H 3.417917 5.327672 4.696012 2.487385 0.000000 11 H 2.158444 4.696038 5.327670 4.314220 2.482741 12 H 1.087970 2.853637 4.572324 5.004723 4.314223 13 H 3.256290 1.106015 2.852768 5.052985 5.993270 14 H 4.274812 2.852774 1.106015 3.458593 5.402494 15 S 3.729179 1.807566 1.807546 4.268104 5.566166 16 O 3.863000 2.705688 2.705659 4.384403 5.325261 17 O 5.033072 2.699847 2.699797 5.446386 6.966102 18 H 2.762910 1.100663 3.594589 5.469756 5.876836 19 H 4.541225 3.594592 1.100665 2.634015 4.810090 11 12 13 14 15 11 H 0.000000 12 H 2.487383 0.000000 13 H 5.402514 3.458625 0.000000 14 H 5.993260 5.052998 2.711588 0.000000 15 S 5.566200 4.268193 2.442676 2.442667 0.000000 16 O 5.325316 4.384533 3.632621 3.632602 1.445712 17 O 6.966148 5.446507 2.884864 2.884823 1.442054 18 H 4.810136 2.634104 1.743996 3.936025 2.486315 19 H 5.876828 5.469785 3.936022 1.743994 2.486295 16 17 18 19 16 O 0.000000 17 O 2.452744 0.000000 18 H 3.028258 3.193444 0.000000 19 H 3.028216 3.193376 4.591686 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680991 0.7482340 0.6793148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7771466280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.814039219587E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.62D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001566657 0.000128240 0.004698414 2 6 0.001565120 -0.000132636 0.004697223 3 6 0.000196336 -0.000193416 0.000148697 4 6 -0.001254993 0.000042657 -0.003347274 5 6 -0.001253725 -0.000040570 -0.003347980 6 6 0.000199529 0.000192345 0.000149419 7 6 0.000657150 0.002690762 0.005438656 8 6 0.000655976 -0.002694382 0.005435319 9 1 -0.000022652 -0.000012972 -0.000078507 10 1 -0.000221282 0.000012932 -0.000536891 11 1 -0.000221118 -0.000012537 -0.000537079 12 1 -0.000022155 0.000012909 -0.000078399 13 1 -0.000144664 0.000937670 0.000556540 14 1 -0.000144734 -0.000937775 0.000555982 15 16 0.001120076 0.000000782 -0.006084047 16 8 -0.002099534 0.000002616 -0.003624707 17 8 -0.000559485 0.000003939 -0.006220251 18 1 -0.000008241 -0.000067290 0.001087621 19 1 -0.000008263 0.000066725 0.001087264 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220251 RMS 0.002092698 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 = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005770534 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 = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.61581 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691843 0.712693 -0.534314 2 6 0 -0.691787 -0.712544 -0.534518 3 6 0 -1.817566 -1.414849 -0.117056 4 6 0 -2.919210 -0.698156 0.376012 5 6 0 -2.919279 0.697839 0.376192 6 6 0 -1.817700 1.414774 -0.116679 7 6 0 0.682080 1.281133 -0.699711 8 6 0 0.682165 -1.280853 -0.700102 9 1 0 -1.825692 -2.502774 -0.117293 10 1 0 -3.773732 -1.241409 0.778319 11 1 0 -3.773858 1.240902 0.778634 12 1 0 -1.825939 2.502698 -0.116627 13 1 0 0.982300 1.380952 -1.759197 14 1 0 0.982384 -1.380332 -1.759620 15 16 0 1.623090 0.000031 0.152681 16 8 0 1.349323 -0.000206 1.572135 17 8 0 3.010396 0.000104 -0.239766 18 1 0 0.792507 2.295887 -0.286212 19 1 0 0.792657 -2.295728 -0.286916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425237 0.000000 3 C 2.442906 1.391001 0.000000 4 C 2.789328 2.406385 1.403705 0.000000 5 C 2.406389 2.789317 2.433210 1.395994 0.000000 6 C 1.391003 2.442898 2.829622 2.433216 1.403707 7 C 1.496044 2.426839 3.722370 4.247830 3.803628 8 C 2.426852 1.496041 2.570321 3.803612 4.247826 9 H 3.434930 2.159801 1.087956 2.166975 3.418096 10 H 3.878087 3.391405 2.158325 1.089579 2.156961 11 H 3.391408 3.878077 3.417945 2.156959 1.089579 12 H 2.159804 3.434926 3.917556 3.418099 2.166975 13 H 2.179372 2.947055 4.283967 4.909541 4.499871 14 H 2.947061 2.179373 3.246372 4.499859 4.909528 15 S 2.517691 2.517670 3.729981 4.601069 4.601088 16 O 3.018561 3.018533 3.857948 4.487563 4.487594 17 O 3.781682 3.781654 5.032531 6.002249 6.002273 18 H 2.184343 3.363843 4.539896 4.814528 4.095106 19 H 3.363858 2.184343 2.760084 4.095079 4.814522 6 7 8 9 10 6 C 0.000000 7 C 2.570348 0.000000 8 C 3.722380 2.561986 0.000000 9 H 3.917556 4.576690 2.849931 0.000000 10 H 3.417951 5.329358 4.694923 2.487574 0.000000 11 H 2.158326 4.694945 5.329357 4.314295 2.482311 12 H 1.087956 2.849977 4.576712 5.005472 4.314298 13 H 3.246384 1.105715 2.880446 5.065964 5.994631 14 H 4.283964 2.880449 1.105715 3.441280 5.392688 15 S 3.730026 1.803689 1.803675 4.269780 5.572997 16 O 3.858017 2.692271 2.692251 4.381522 5.330706 17 O 5.032590 2.696969 2.696928 5.446756 6.971532 18 H 2.760124 1.101317 3.602298 5.469063 5.873349 19 H 4.539909 3.602300 1.101319 2.631994 4.806061 11 12 13 14 15 11 H 0.000000 12 H 2.487571 0.000000 13 H 5.392702 3.441301 0.000000 14 H 5.994618 5.065968 2.761284 0.000000 15 S 5.573027 4.269856 2.443938 2.443932 0.000000 16 O 5.330757 4.381636 3.624924 3.624912 1.445613 17 O 6.971573 5.446860 2.885929 2.885896 1.441746 18 H 4.806098 2.632070 1.744366 3.965044 2.480615 19 H 5.873347 5.469089 3.965042 1.744364 2.480600 16 17 18 19 16 O 0.000000 17 O 2.458079 0.000000 18 H 3.005917 3.192461 0.000000 19 H 3.005889 3.192403 4.591615 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763537 0.7491558 0.6784258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8720520996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824801997725E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-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 0.001140055 0.000095142 0.004013186 2 6 0.001139029 -0.000098792 0.004012487 3 6 -0.000008324 -0.000101939 0.000275861 4 6 -0.001465967 0.000028459 -0.003212697 5 6 -0.001464900 -0.000026522 -0.003212994 6 6 -0.000005777 0.000101096 0.000276586 7 6 0.000355163 0.002245923 0.004611396 8 6 0.000354699 -0.002248734 0.004609206 9 1 -0.000020970 -0.000006632 -0.000027778 10 1 -0.000229443 0.000011737 -0.000522777 11 1 -0.000229292 -0.000011389 -0.000522875 12 1 -0.000020555 0.000006579 -0.000027666 13 1 -0.000141026 0.000766405 0.000490099 14 1 -0.000141038 -0.000766484 0.000489665 15 16 0.001863973 0.000000274 -0.004559170 16 8 -0.000848338 0.000001969 -0.002624174 17 8 -0.000218473 0.000003379 -0.005855818 18 1 -0.000029421 -0.000069749 0.000893856 19 1 -0.000029395 0.000069277 0.000893607 ------------------------------------------------------------------- Cartesian Forces: Max 0.005855818 RMS 0.001791607 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 = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006346835 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 = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.85985 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689118 0.712874 -0.523802 2 6 0 -0.689064 -0.712734 -0.524007 3 6 0 -1.817847 -1.415093 -0.116183 4 6 0 -2.923628 -0.698047 0.367114 5 6 0 -2.923694 0.697735 0.367293 6 6 0 -1.817976 1.415015 -0.115804 7 6 0 0.682744 1.286642 -0.687530 8 6 0 0.682828 -1.286370 -0.687926 9 1 0 -1.826443 -2.503009 -0.117550 10 1 0 -3.782003 -1.241241 0.761243 11 1 0 -3.782124 1.240744 0.761556 12 1 0 -1.826677 2.502931 -0.116880 13 1 0 0.978334 1.404198 -1.746193 14 1 0 0.978418 -1.403580 -1.746627 15 16 0 1.625294 0.000031 0.148519 16 8 0 1.348871 -0.000202 1.567450 17 8 0 3.010166 0.000111 -0.251763 18 1 0 0.791505 2.295558 -0.258077 19 1 0 0.791656 -2.295413 -0.258789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425608 0.000000 3 C 2.443036 1.390605 0.000000 4 C 2.788811 2.405741 1.403738 0.000000 5 C 2.405745 2.788801 2.433246 1.395783 0.000000 6 C 1.390606 2.443029 2.830108 2.433251 1.403740 7 C 1.496002 2.430247 3.725422 4.249375 3.803401 8 C 2.430256 1.495999 2.568431 3.803388 4.249372 9 H 3.435178 2.159612 1.087951 2.167164 3.418157 10 H 3.877608 3.390790 2.158242 1.089589 2.156738 11 H 3.390793 3.877599 3.417934 2.156736 1.089589 12 H 2.159614 3.435174 3.918034 3.418159 2.167164 13 H 2.180037 2.958945 4.292314 4.910276 4.493521 14 H 2.958944 2.180037 3.236909 4.493511 4.910261 15 S 2.513297 2.513281 3.732006 4.607363 4.607379 16 O 3.005862 3.005839 3.855468 4.492443 4.492471 17 O 3.777134 3.777111 5.032981 6.006692 6.006714 18 H 2.183516 3.363424 4.538478 4.811939 4.092289 19 H 3.363437 2.183516 2.757682 4.092269 4.811937 6 7 8 9 10 6 C 0.000000 7 C 2.568453 0.000000 8 C 3.725430 2.573012 0.000000 9 H 3.918034 4.580650 2.846398 0.000000 10 H 3.417940 5.331332 4.694342 2.487680 0.000000 11 H 2.158242 4.694359 5.331332 4.314302 2.481985 12 H 1.087951 2.846436 4.580667 5.005940 4.314304 13 H 3.236917 1.105423 2.906270 5.077944 5.995530 14 H 4.292305 2.906270 1.105423 3.424891 5.383064 15 S 3.732044 1.800763 1.800753 4.272059 5.581671 16 O 3.855528 2.680415 2.680403 4.380169 5.340038 17 O 5.033031 2.694800 2.694768 5.447606 6.978588 18 H 2.757714 1.101893 3.609264 5.468056 5.870684 19 H 4.538491 3.609266 1.101894 2.630111 4.803134 11 12 13 14 15 11 H 0.000000 12 H 2.487677 0.000000 13 H 5.383073 3.424903 0.000000 14 H 5.995514 5.077939 2.807778 0.000000 15 S 5.581698 4.272125 2.445440 2.445435 0.000000 16 O 5.340085 4.380268 3.617991 3.617984 1.445605 17 O 6.978624 5.447693 2.886715 2.886688 1.441561 18 H 4.803162 2.630175 1.744682 3.991784 2.475877 19 H 5.870687 5.468081 3.991784 1.744680 2.475867 16 17 18 19 16 O 0.000000 17 O 2.463623 0.000000 18 H 2.985585 3.192425 0.000000 19 H 2.985570 3.192377 4.590971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842759 0.7495091 0.6771853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9273368619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000305 0.000000 0.000527 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834096117353E-01 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000780967 0.000071445 0.003447097 2 6 0.000780299 -0.000074420 0.003446722 3 6 -0.000192638 -0.000035560 0.000335869 4 6 -0.001620030 0.000018876 -0.003077001 5 6 -0.001619148 -0.000017131 -0.003076982 6 6 -0.000190666 0.000034911 0.000336553 7 6 0.000165472 0.001768070 0.003943061 8 6 0.000165355 -0.001770363 0.003941693 9 1 -0.000023190 -0.000002179 0.000008551 10 1 -0.000230081 0.000010551 -0.000502891 11 1 -0.000229947 -0.000010251 -0.000502918 12 1 -0.000022858 0.000002135 0.000008657 13 1 -0.000132140 0.000609616 0.000427417 14 1 -0.000132123 -0.000609705 0.000427095 15 16 0.002231937 0.000000128 -0.003386066 16 8 0.000377753 0.000001415 -0.001805798 17 8 -0.000041359 0.000002848 -0.005431971 18 1 -0.000033821 -0.000071599 0.000730530 19 1 -0.000033782 0.000071214 0.000730381 ------------------------------------------------------------------- Cartesian Forces: Max 0.005431971 RMS 0.001561998 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 = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006619168 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 = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.10383 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687046 0.713015 -0.513459 2 6 0 -0.686993 -0.712885 -0.513665 3 6 0 -1.818705 -1.415205 -0.115092 4 6 0 -2.929058 -0.697947 0.357411 5 6 0 -2.929121 0.697640 0.357591 6 6 0 -1.818828 1.415126 -0.114711 7 6 0 0.682996 1.291481 -0.675613 8 6 0 0.683080 -1.291215 -0.676013 9 1 0 -1.827427 -2.503124 -0.116758 10 1 0 -3.791467 -1.241132 0.742659 11 1 0 -3.791583 1.240645 0.742973 12 1 0 -1.827651 2.503045 -0.116085 13 1 0 0.974084 1.425147 -1.733350 14 1 0 0.974168 -1.424531 -1.733794 15 16 0 1.628096 0.000031 0.145031 16 8 0 1.351182 -0.000199 1.563902 17 8 0 3.010200 0.000117 -0.264406 18 1 0 0.790309 2.294871 -0.231813 19 1 0 0.790461 -2.294739 -0.232530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425900 0.000000 3 C 2.443087 1.390283 0.000000 4 C 2.788521 2.405380 1.403781 0.000000 5 C 2.405383 2.788513 2.433222 1.395588 0.000000 6 C 1.390284 2.443081 2.830332 2.433226 1.403783 7 C 1.495972 2.433224 3.728116 4.251106 3.803623 8 C 2.433230 1.495969 2.566892 3.803614 4.251104 9 H 3.435316 2.159417 1.087955 2.167278 3.418133 10 H 3.877364 3.390450 2.158200 1.089593 2.156561 11 H 3.390452 3.877357 3.417903 2.156559 1.089593 12 H 2.159419 3.435312 3.918260 3.418135 2.167277 13 H 2.180509 2.969510 4.299538 4.910533 4.487350 14 H 2.969505 2.180508 3.228069 4.487343 4.910517 15 S 2.510346 2.510332 3.735104 4.615185 4.615200 16 O 2.996410 2.996392 3.856093 4.501437 4.501462 17 O 3.773576 3.773558 5.034259 6.012383 6.012401 18 H 2.182698 3.362805 4.537097 4.810181 4.090563 19 H 3.362816 2.182698 2.755925 4.090550 4.810184 6 7 8 9 10 6 C 0.000000 7 C 2.566909 0.000000 8 C 3.728121 2.582696 0.000000 9 H 3.918261 4.584056 2.843261 0.000000 10 H 3.417908 5.333521 4.694327 2.487705 0.000000 11 H 2.158200 4.694340 5.333521 4.314262 2.481777 12 H 1.087955 2.843291 4.584070 5.006169 4.314264 13 H 3.228072 1.105173 2.929380 5.088531 5.995843 14 H 4.299525 2.929378 1.105173 3.409854 5.373801 15 S 3.735137 1.798475 1.798468 4.274922 5.591896 16 O 3.856145 2.670269 2.670262 4.380960 5.353615 17 O 5.034300 2.693064 2.693037 5.448913 6.986956 18 H 2.755950 1.102391 3.615083 5.466858 5.869036 19 H 4.537110 3.615086 1.102392 2.628720 4.801577 11 12 13 14 15 11 H 0.000000 12 H 2.487702 0.000000 13 H 5.373807 3.409857 0.000000 14 H 5.995826 5.088519 2.849678 0.000000 15 S 5.591921 4.274979 2.446835 2.446831 0.000000 16 O 5.353658 4.381046 3.611881 3.611878 1.445640 17 O 6.986986 5.448986 2.886915 2.886893 1.441475 18 H 4.801597 2.628772 1.744938 4.015434 2.471879 19 H 5.869044 5.466882 4.015436 1.744937 2.471872 16 17 18 19 16 O 0.000000 17 O 2.468815 0.000000 18 H 2.967577 3.192942 0.000000 19 H 2.967572 3.192902 4.589610 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919307 0.7492850 0.6756233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9454662629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842247645874E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-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 0.000492945 0.000053796 0.002996677 2 6 0.000492511 -0.000056194 0.002996488 3 6 -0.000348556 0.000007825 0.000343142 4 6 -0.001710492 0.000011616 -0.002943688 5 6 -0.001709767 -0.000010084 -0.002943464 6 6 -0.000347047 -0.000008318 0.000343773 7 6 0.000031854 0.001344184 0.003401768 8 6 0.000031887 -0.001346107 0.003400988 9 1 -0.000028356 0.000000895 0.000029672 10 1 -0.000225160 0.000009721 -0.000480583 11 1 -0.000225046 -0.000009462 -0.000480560 12 1 -0.000028095 -0.000000932 0.000029768 13 1 -0.000121896 0.000476858 0.000368950 14 1 -0.000121870 -0.000476965 0.000368726 15 16 0.002375182 0.000000114 -0.002472680 16 8 0.001478352 0.000000975 -0.001141370 17 8 0.000028188 0.000002382 -0.005012054 18 1 -0.000032335 -0.000068644 0.000597259 19 1 -0.000032300 0.000068340 0.000597189 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012054 RMS 0.001397244 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 = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006473482 at pt 47 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 = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 6.34778 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685639 0.713120 -0.503372 2 6 0 -0.685587 -0.712997 -0.503578 3 6 0 -1.820150 -1.415219 -0.113928 4 6 0 -2.935327 -0.697856 0.347083 5 6 0 -2.935388 0.697554 0.347264 6 6 0 -1.820267 1.415138 -0.113545 7 6 0 0.682870 1.295533 -0.664101 8 6 0 0.682954 -1.295274 -0.664502 9 1 0 -1.828761 -2.503150 -0.115268 10 1 0 -3.801828 -1.241075 0.722985 11 1 0 -3.801940 1.240598 0.723301 12 1 0 -1.828974 2.503069 -0.114591 13 1 0 0.969643 1.443398 -1.720930 14 1 0 0.969729 -1.442787 -1.721381 15 16 0 1.631307 0.000031 0.142228 16 8 0 1.356463 -0.000197 1.561550 17 8 0 3.010339 0.000123 -0.277411 18 1 0 0.789045 2.293884 -0.207797 19 1 0 0.789199 -2.293763 -0.208517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426118 0.000000 3 C 2.443074 1.390026 0.000000 4 C 2.788409 2.405240 1.403838 0.000000 5 C 2.405243 2.788402 2.433159 1.395410 0.000000 6 C 1.390027 2.443069 2.830357 2.433162 1.403839 7 C 1.495946 2.435700 3.730412 4.252933 3.804237 8 C 2.435704 1.495944 2.565745 3.804230 4.252932 9 H 3.435367 2.159230 1.087966 2.167336 3.418050 10 H 3.877302 3.390322 2.158194 1.089594 2.156425 11 H 3.390323 3.877296 3.417866 2.156424 1.089594 12 H 2.159232 3.435364 3.918297 3.418051 2.167335 13 H 2.180759 2.978552 4.305472 4.910238 4.481403 14 H 2.978544 2.180758 3.219951 4.481397 4.910222 15 S 2.508691 2.508680 3.739131 4.624193 4.624206 16 O 2.990468 2.990453 3.860101 4.514545 4.514568 17 O 3.770898 3.770884 5.036223 6.018979 6.018994 18 H 2.181942 3.362048 4.535874 4.809298 4.089959 19 H 3.362058 2.181943 2.754902 4.089952 4.809305 6 7 8 9 10 6 C 0.000000 7 C 2.565758 0.000000 8 C 3.730416 2.590807 0.000000 9 H 3.918297 4.586883 2.840657 0.000000 10 H 3.417870 5.335813 4.694820 2.487669 0.000000 11 H 2.158194 4.694829 5.335815 4.314196 2.481673 12 H 1.087966 2.840680 4.586893 5.006218 4.314197 13 H 3.219951 1.104985 2.949330 5.097494 5.995503 14 H 4.305456 2.949326 1.104985 3.396397 5.365013 15 S 3.739160 1.796670 1.796664 4.278351 5.603265 16 O 3.860146 2.661985 2.661982 4.384306 5.371306 17 O 5.036256 2.691603 2.691582 5.450647 6.996212 18 H 2.754921 1.102811 3.619653 5.465620 5.868425 19 H 4.535888 3.619656 1.102811 2.627975 4.801393 11 12 13 14 15 11 H 0.000000 12 H 2.487667 0.000000 13 H 5.365016 3.396393 0.000000 14 H 5.995485 5.097478 2.886184 0.000000 15 S 5.603287 4.278399 2.447951 2.447948 0.000000 16 O 5.371345 4.384381 3.606698 3.606697 1.445688 17 O 6.996238 5.450706 2.886387 2.886369 1.441466 18 H 4.801406 2.628017 1.745140 4.035628 2.468539 19 H 5.868437 5.465642 4.035632 1.745139 2.468534 16 17 18 19 16 O 0.000000 17 O 2.473274 0.000000 18 H 2.952179 3.193796 0.000000 19 H 2.952180 3.193763 4.587647 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992319 0.7485232 0.6737956 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9294205064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000377 0.000000 0.000410 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849565148559E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-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 0.000271955 0.000040047 0.002647003 2 6 0.000271672 -0.000041974 0.002646903 3 6 -0.000472201 0.000032957 0.000313620 4 6 -0.001744494 0.000005847 -0.002814899 5 6 -0.001743897 -0.000004523 -0.002814565 6 6 -0.000471047 -0.000033325 0.000314189 7 6 -0.000067797 0.001004164 0.002975775 8 6 -0.000067718 -0.001005801 0.002975404 9 1 -0.000034883 0.000002890 0.000038237 10 1 -0.000216779 0.000009169 -0.000457607 11 1 -0.000216685 -0.000008946 -0.000457554 12 1 -0.000034684 -0.000002924 0.000038324 13 1 -0.000112038 0.000371515 0.000317318 14 1 -0.000112009 -0.000371635 0.000317171 15 16 0.002391879 0.000000131 -0.001766524 16 8 0.002386845 0.000000653 -0.000621520 17 8 0.000031366 0.000001989 -0.004637559 18 1 -0.000029753 -0.000061721 0.000493148 19 1 -0.000029731 0.000061486 0.000493136 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637559 RMS 0.001287080 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 = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005936583 at pt 47 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 = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.59175 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684845 0.713191 -0.493619 2 6 0 -0.684794 -0.713075 -0.493826 3 6 0 -1.822126 -1.415167 -0.112829 4 6 0 -2.942179 -0.697775 0.336362 5 6 0 -2.942238 0.697478 0.336544 6 6 0 -1.822240 1.415085 -0.112444 7 6 0 0.682406 1.298814 -0.653081 8 6 0 0.682490 -1.298560 -0.653483 9 1 0 -1.830499 -2.503114 -0.113473 10 1 0 -3.812719 -1.241057 0.702711 11 1 0 -3.812827 1.240589 0.703029 12 1 0 -1.830704 2.503032 -0.112792 13 1 0 0.965107 1.458933 -1.709096 14 1 0 0.965194 -1.458327 -1.709552 15 16 0 1.634758 0.000032 0.140082 16 8 0 1.364527 -0.000195 1.560331 17 8 0 3.010451 0.000128 -0.290531 18 1 0 0.787755 2.292700 -0.186121 19 1 0 0.787910 -2.292588 -0.186841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426266 0.000000 3 C 2.443014 1.389826 0.000000 4 C 2.788414 2.405251 1.403902 0.000000 5 C 2.405253 2.788409 2.433075 1.395253 0.000000 6 C 1.389826 2.443010 2.830252 2.433078 1.403903 7 C 1.495913 2.437682 3.732324 4.254759 3.805128 8 C 2.437684 1.495911 2.564957 3.805123 4.254759 9 H 3.435354 2.159062 1.087980 2.167357 3.417933 10 H 3.877356 3.390336 2.158212 1.089590 2.156324 11 H 3.390337 3.877351 3.417829 2.156323 1.089590 12 H 2.159063 3.435351 3.918208 3.417935 2.167357 13 H 2.180793 2.986080 4.310126 4.909396 4.475690 14 H 2.986070 2.180791 3.212560 4.475686 4.909381 15 S 2.508133 2.508124 3.743902 4.633985 4.633996 16 O 2.987902 2.987889 3.867346 4.531273 4.531294 17 O 3.768940 3.768929 5.038694 6.026099 6.026111 18 H 2.181273 3.361215 4.534879 4.809193 4.090325 19 H 3.361224 2.181275 2.754566 4.090322 4.809202 6 7 8 9 10 6 C 0.000000 7 C 2.564967 0.000000 8 C 3.732327 2.597374 0.000000 9 H 3.918208 4.589175 2.838605 0.000000 10 H 3.417832 5.338095 4.695687 2.487598 0.000000 11 H 2.158212 4.695694 5.338097 4.314118 2.481646 12 H 1.087980 2.838622 4.589183 5.006146 4.314120 13 H 3.212557 1.104865 2.966136 5.104826 5.994529 14 H 4.310109 2.966130 1.104866 3.384516 5.356741 15 S 3.743926 1.795248 1.795244 4.282293 5.615324 16 O 3.867387 2.655543 2.655542 4.390264 5.392507 17 O 5.038722 2.690320 2.690302 5.452740 7.005906 18 H 2.754580 1.103159 3.623073 5.464464 5.868716 19 H 4.534893 3.623075 1.103159 2.627883 4.802375 11 12 13 14 15 11 H 0.000000 12 H 2.487596 0.000000 13 H 5.356741 3.384508 0.000000 14 H 5.994512 5.104807 2.917260 0.000000 15 S 5.615343 4.282334 2.448732 2.448729 0.000000 16 O 5.392542 4.390329 3.602464 3.602465 1.445729 17 O 7.005928 5.452788 2.885112 2.885098 1.441512 18 H 4.802383 2.627917 1.745300 4.052472 2.465796 19 H 5.868730 5.464485 4.052477 1.745300 2.465793 16 17 18 19 16 O 0.000000 17 O 2.476844 0.000000 18 H 2.939410 3.194864 0.000000 19 H 2.939415 3.194837 4.585287 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060754 0.7473112 0.6717762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8842013111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856304593192E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.66D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-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 0.000109026 0.000029178 0.002377910 2 6 0.000108832 -0.000030736 0.002377863 3 6 -0.000563687 0.000045627 0.000262866 4 6 -0.001736122 0.000001484 -0.002692478 5 6 -0.001735635 -0.000000339 -0.002692100 6 6 -0.000562798 -0.000045907 0.000263389 7 6 -0.000141431 0.000748363 0.002653075 8 6 -0.000141350 -0.000749775 0.002652973 9 1 -0.000041293 0.000004018 0.000038357 10 1 -0.000206753 0.000008694 -0.000434916 11 1 -0.000206678 -0.000008502 -0.000434852 12 1 -0.000041140 -0.000004046 0.000038435 13 1 -0.000103178 0.000292315 0.000275133 14 1 -0.000103153 -0.000292445 0.000275044 15 16 0.002343162 0.000000147 -0.001229476 16 8 0.003080499 0.000000434 -0.000235360 17 8 -0.000002824 0.000001669 -0.004326392 18 1 -0.000027744 -0.000053647 0.000415250 19 1 -0.000027732 0.000053468 0.000415278 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326392 RMS 0.001216153 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 = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005226809 at pt 47 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 = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 6.83580 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684567 0.713231 -0.484238 2 6 0 -0.684518 -0.713121 -0.484445 3 6 0 -1.824540 -1.415077 -0.111893 4 6 0 -2.949363 -0.697705 0.325462 5 6 0 -2.949420 0.697413 0.325646 6 6 0 -1.824651 1.414994 -0.111505 7 6 0 0.681660 1.301429 -0.642545 8 6 0 0.681745 -1.301181 -0.642948 9 1 0 -1.832632 -2.503042 -0.111693 10 1 0 -3.823806 -1.241064 0.682262 11 1 0 -3.823910 1.240605 0.682583 12 1 0 -1.832831 2.502958 -0.111007 13 1 0 0.960563 1.472073 -1.697864 14 1 0 0.960651 -1.471472 -1.698323 15 16 0 1.638318 0.000032 0.138517 16 8 0 1.374924 -0.000194 1.560073 17 8 0 3.010441 0.000133 -0.303609 18 1 0 0.786440 2.291402 -0.166554 19 1 0 0.786595 -2.291299 -0.167272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426352 0.000000 3 C 2.442923 1.389672 0.000000 4 C 2.788486 2.405351 1.403969 0.000000 5 C 2.405352 2.788483 2.432983 1.395118 0.000000 6 C 1.389673 2.442920 2.830071 2.432985 1.403969 7 C 1.495866 2.439231 3.733903 4.256513 3.806176 8 C 2.439232 1.495865 2.564460 3.806172 4.256514 9 H 3.435296 2.158919 1.087995 2.167356 3.417805 10 H 3.877475 3.390437 2.158246 1.089585 2.156251 11 H 3.390438 3.877471 3.417794 2.156250 1.089585 12 H 2.158919 3.435294 3.918044 3.417806 2.167356 13 H 2.180638 2.992281 4.313669 4.908086 4.470197 14 H 2.992269 2.180637 3.205812 4.470194 4.908072 15 S 2.508440 2.508432 3.749216 4.644201 4.644211 16 O 2.988259 2.988247 3.877362 4.550852 4.550870 17 O 3.767522 3.767513 5.041490 6.033405 6.033416 18 H 2.180690 3.360347 4.534114 4.809685 4.091419 19 H 3.360355 2.180692 2.754788 4.091419 4.809696 6 7 8 9 10 6 C 0.000000 7 C 2.564468 0.000000 8 C 3.733906 2.602610 0.000000 9 H 3.918044 4.591020 2.837040 0.000000 10 H 3.417797 5.340282 4.696785 2.487514 0.000000 11 H 2.158246 4.696789 5.340284 4.314041 2.481669 12 H 1.087995 2.837053 4.591027 5.006000 4.314042 13 H 3.205809 1.104810 2.980188 5.110716 5.993021 14 H 4.313651 2.980182 1.104810 3.374013 5.348954 15 S 3.749237 1.794125 1.794122 4.286663 5.627679 16 O 3.877398 2.650729 2.650729 4.398576 5.416374 17 O 5.041512 2.689139 2.689125 5.455097 7.015657 18 H 2.754799 1.103446 3.625544 5.463446 5.869683 19 H 4.534128 3.625546 1.103446 2.628360 4.804217 11 12 13 14 15 11 H 0.000000 12 H 2.487512 0.000000 13 H 5.348953 3.374002 0.000000 14 H 5.993005 5.110696 2.943545 0.000000 15 S 5.627696 4.286697 2.449194 2.449192 0.000000 16 O 5.416406 4.398634 3.599086 3.599088 1.445752 17 O 7.015676 5.455136 2.883150 2.883139 1.441596 18 H 4.804221 2.628388 1.745432 4.066435 2.463563 19 H 5.869698 5.463466 4.066441 1.745431 2.463561 16 17 18 19 16 O 0.000000 17 O 2.479562 0.000000 18 H 2.928988 3.196073 0.000000 19 H 2.928995 3.196050 4.582701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4124152 0.7457591 0.6696378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8161940624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000412 0.000000 0.000280 Rot= 1.000000 0.000000 0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862648313856E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-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 -0.000007194 0.000020609 0.002169179 2 6 -0.000007336 -0.000021890 0.002169153 3 6 -0.000626519 0.000051009 0.000203756 4 6 -0.001699618 -0.000001726 -0.002577898 5 6 -0.001699219 0.000002723 -0.002577516 6 6 -0.000625826 -0.000051221 0.000204235 7 6 -0.000193774 0.000564293 0.002416027 8 6 -0.000193706 -0.000565529 0.002416092 9 1 -0.000046675 0.000004528 0.000033818 10 1 -0.000196252 0.000008181 -0.000413180 11 1 -0.000196192 -0.000008012 -0.000413113 12 1 -0.000046557 -0.000004551 0.000033890 13 1 -0.000095443 0.000235161 0.000243170 14 1 -0.000095420 -0.000235291 0.000243120 15 16 0.002264691 0.000000146 -0.000828431 16 8 0.003574157 0.000000297 0.000037351 17 8 -0.000055838 0.000001416 -0.004077452 18 1 -0.000026641 -0.000046637 0.000358874 19 1 -0.000026638 0.000046495 0.000358924 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077452 RMS 0.001168992 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 = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004585849 at pt 47 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 = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 7.07993 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684695 0.713245 -0.475222 2 6 0 -0.684646 -0.713140 -0.475430 3 6 0 -1.827287 -1.414966 -0.111169 4 6 0 -2.956685 -0.697647 0.314529 5 6 0 -2.956740 0.697359 0.314715 6 6 0 -1.827394 1.414883 -0.110780 7 6 0 0.680696 1.303521 -0.632412 8 6 0 0.680781 -1.303278 -0.632814 9 1 0 -1.835107 -2.502948 -0.110123 10 1 0 -3.834850 -1.241087 0.661918 11 1 0 -3.834951 1.240635 0.662243 12 1 0 -1.835300 2.502863 -0.109434 13 1 0 0.956079 1.483308 -1.687135 14 1 0 0.956168 -1.482714 -1.687596 15 16 0 1.641902 0.000032 0.137431 16 8 0 1.387129 -0.000194 1.560560 17 8 0 3.010253 0.000137 -0.316582 18 1 0 0.785085 2.290042 -0.148674 19 1 0 0.785240 -2.289946 -0.149389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426385 0.000000 3 C 2.442813 1.389559 0.000000 4 C 2.788595 2.405501 1.404032 0.000000 5 C 2.405502 2.788592 2.432891 1.395006 0.000000 6 C 1.389559 2.442810 2.829849 2.432893 1.404033 7 C 1.495803 2.440435 3.735217 4.258158 3.807285 8 C 2.440436 1.495802 2.564175 3.807283 4.258159 9 H 3.435206 2.158801 1.088010 2.167343 3.417676 10 H 3.877625 3.390586 2.158289 1.089578 2.156200 11 H 3.390587 3.877623 3.417763 2.156199 1.089578 12 H 2.158802 3.435205 3.917838 3.417677 2.167343 13 H 2.180337 2.997431 4.316339 4.906419 4.464893 14 H 2.997419 2.180336 3.199583 4.464891 4.906405 15 S 2.509397 2.509390 3.754902 4.654580 4.654589 16 O 2.990964 2.990953 3.889567 4.572500 4.572517 17 O 3.766475 3.766467 5.044453 6.040658 6.040667 18 H 2.180178 3.359461 4.533540 4.810581 4.092997 19 H 3.359469 2.180180 2.755421 4.092999 4.810592 6 7 8 9 10 6 C 0.000000 7 C 2.564180 0.000000 8 C 3.735219 2.606798 0.000000 9 H 3.917838 4.592521 2.835861 0.000000 10 H 3.417765 5.342329 4.697992 2.487431 0.000000 11 H 2.158289 4.697995 5.342331 4.313970 2.481722 12 H 1.088010 2.835871 4.592527 5.005811 4.313971 13 H 3.199578 1.104808 2.992063 5.115459 5.991108 14 H 4.316322 2.992057 1.104808 3.364597 5.341578 15 S 3.754920 1.793225 1.793222 4.291362 5.640060 16 O 3.889599 2.647233 2.647234 4.408829 5.442099 17 O 5.044471 2.688009 2.687998 5.457616 7.025207 18 H 2.755429 1.103687 3.627288 5.462568 5.871093 19 H 4.533553 3.627291 1.103687 2.629284 4.806616 11 12 13 14 15 11 H 0.000000 12 H 2.487430 0.000000 13 H 5.341576 3.364584 0.000000 14 H 5.991093 5.115439 2.966023 0.000000 15 S 5.640075 4.291391 2.449388 2.449386 0.000000 16 O 5.442128 4.408881 3.596402 3.596403 1.445755 17 O 7.025222 5.457649 2.880598 2.880589 1.441704 18 H 4.806618 2.629306 1.745543 4.078142 2.461735 19 H 5.871109 5.462586 4.078148 1.745543 2.461734 16 17 18 19 16 O 0.000000 17 O 2.481570 0.000000 18 H 2.920466 3.197379 0.000000 19 H 2.920473 3.197361 4.579988 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182679 0.7439714 0.6674386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7316783534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 0.000136 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868709936514E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-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 -0.000088051 0.000013968 0.002004061 2 6 -0.000088159 -0.000015044 0.002004046 3 6 -0.000665837 0.000052693 0.000144853 4 6 -0.001646070 -0.000004051 -0.002471824 5 6 -0.001645744 0.000004932 -0.002471461 6 6 -0.000665287 -0.000052858 0.000145297 7 6 -0.000229325 0.000435790 0.002244618 8 6 -0.000229275 -0.000436888 0.002244777 9 1 -0.000050685 0.000004675 0.000027312 10 1 -0.000185807 0.000007633 -0.000392859 11 1 -0.000185758 -0.000007485 -0.000392795 12 1 -0.000050592 -0.000004693 0.000027377 13 1 -0.000088704 0.000195080 0.000220277 14 1 -0.000088684 -0.000195208 0.000220250 15 16 0.002174890 0.000000140 -0.000533146 16 8 0.003902613 0.000000217 0.000220982 17 8 -0.000116914 0.000001214 -0.003879733 18 1 -0.000026304 -0.000041495 0.000318953 19 1 -0.000026307 0.000041380 0.000319015 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902613 RMS 0.001134179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004119019 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 7.32414 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685128 0.713238 -0.466536 2 6 0 -0.685079 -0.713137 -0.466743 3 6 0 -1.830274 -1.414845 -0.110671 4 6 0 -2.964015 -0.697599 0.303643 5 6 0 -2.964068 0.697314 0.303830 6 6 0 -1.830379 1.414761 -0.110280 7 6 0 0.679569 1.305227 -0.622569 8 6 0 0.679655 -1.304988 -0.622970 9 1 0 -1.837856 -2.502841 -0.108858 10 1 0 -3.845709 -1.241119 0.641824 11 1 0 -3.845807 1.240674 0.642152 12 1 0 -1.838045 2.502755 -0.108166 13 1 0 0.951694 1.493145 -1.676761 14 1 0 0.951784 -1.492557 -1.677224 15 16 0 1.645463 0.000032 0.136722 16 8 0 1.400673 -0.000193 1.561587 17 8 0 3.009854 0.000141 -0.329445 18 1 0 0.783675 2.288640 -0.132021 19 1 0 0.783830 -2.288550 -0.132733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426375 0.000000 3 C 2.442690 1.389479 0.000000 4 C 2.788720 2.405677 1.404089 0.000000 5 C 2.405678 2.788718 2.432801 1.394913 0.000000 6 C 1.389479 2.442688 2.829606 2.432802 1.404090 7 C 1.495726 2.441381 3.736327 4.259681 3.808394 8 C 2.441381 1.495725 2.564031 3.808393 4.259682 9 H 3.435095 2.158707 1.088024 2.167323 3.417552 10 H 3.877788 3.390762 2.158335 1.089571 2.156166 11 H 3.390762 3.877786 3.417733 2.156166 1.089571 12 H 2.158708 3.435094 3.917609 3.417552 2.167323 13 H 2.179928 3.001808 4.318378 4.904502 4.459741 14 H 3.001796 2.179927 3.193739 4.459739 4.904489 15 S 2.510824 2.510818 3.760828 4.664958 4.664966 16 O 2.995469 2.995459 3.903422 4.595573 4.595588 17 O 3.765660 3.765654 5.047463 6.047706 6.047713 18 H 2.179719 3.358563 4.533099 4.811715 4.094858 19 H 3.358570 2.179721 2.756335 4.094861 4.811727 6 7 8 9 10 6 C 0.000000 7 C 2.564036 0.000000 8 C 3.736329 2.610215 0.000000 9 H 3.917609 4.593768 2.834964 0.000000 10 H 3.417735 5.344222 4.699223 2.487356 0.000000 11 H 2.158335 4.699225 5.344225 4.313907 2.481793 12 H 1.088024 2.834972 4.593773 5.005596 4.313907 13 H 3.193734 1.104847 3.002338 5.119357 5.988916 14 H 4.318361 3.002331 1.104847 3.355970 5.334524 15 S 3.760844 1.792486 1.792484 4.296300 5.652305 16 O 3.903451 2.644740 2.644740 4.420600 5.469039 17 O 5.047478 2.686893 2.686884 5.460208 7.034403 18 H 2.756341 1.103892 3.628501 5.461799 5.872753 19 H 4.533112 3.628503 1.103892 2.630538 4.809333 11 12 13 14 15 11 H 0.000000 12 H 2.487355 0.000000 13 H 5.334521 3.355957 0.000000 14 H 5.988902 5.119337 2.985702 0.000000 15 S 5.652318 4.296326 2.449372 2.449370 0.000000 16 O 5.469064 4.420646 3.594237 3.594238 1.445740 17 O 7.034416 5.460234 2.877558 2.877552 1.441830 18 H 4.809333 2.630557 1.745641 4.088199 2.460209 19 H 5.872769 5.461816 4.088204 1.745641 2.460208 16 17 18 19 16 O 0.000000 17 O 2.483036 0.000000 18 H 2.913375 3.198762 0.000000 19 H 2.913382 3.198747 4.577190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236846 0.7420319 0.6652186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6358782645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874553882340E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.96D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-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 -0.000143184 0.000008908 0.001870130 2 6 -0.000143272 -0.000009830 0.001870118 3 6 -0.000686913 0.000052726 0.000090828 4 6 -0.001583011 -0.000005758 -0.002374145 5 6 -0.001582741 0.000006548 -0.002373810 6 6 -0.000686472 -0.000052854 0.000091237 7 6 -0.000252280 0.000347818 0.002120637 8 6 -0.000252244 -0.000348812 0.002120841 9 1 -0.000053340 0.000004647 0.000020431 10 1 -0.000175621 0.000007101 -0.000374165 11 1 -0.000175581 -0.000006968 -0.000374105 12 1 -0.000053266 -0.000004661 0.000020491 13 1 -0.000082770 0.000167500 0.000204415 14 1 -0.000082752 -0.000167623 0.000204402 15 16 0.002082310 0.000000127 -0.000317783 16 8 0.004104417 0.000000175 0.000338349 17 8 -0.000180321 0.000001054 -0.003719952 18 1 -0.000026477 -0.000038106 0.000291007 19 1 -0.000026483 0.000038008 0.000291073 ------------------------------------------------------------------- Cartesian Forces: Max 0.004104417 RMS 0.001104953 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 71 Maximum DWI gradient std dev = 0.003816527 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.56839 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685785 0.713214 -0.458134 2 6 0 -0.685737 -0.713116 -0.458341 3 6 0 -1.833427 -1.414717 -0.110390 4 6 0 -2.971275 -0.697560 0.292839 5 6 0 -2.971328 0.697279 0.293027 6 6 0 -1.833530 1.414632 -0.109997 7 6 0 0.678324 1.306661 -0.612910 8 6 0 0.678409 -1.306427 -0.613310 9 1 0 -1.840812 -2.502726 -0.107921 10 1 0 -3.856310 -1.241156 0.622030 11 1 0 -3.856405 1.240719 0.622361 12 1 0 -1.840997 2.502640 -0.107225 13 1 0 0.947431 1.502014 -1.666597 14 1 0 0.947522 -1.501433 -1.667061 15 16 0 1.648977 0.000033 0.136304 16 8 0 1.415185 -0.000192 1.562986 17 8 0 3.009227 0.000145 -0.342221 18 1 0 0.782197 2.287200 -0.116192 19 1 0 0.782352 -2.287115 -0.116900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426330 0.000000 3 C 2.442559 1.389426 0.000000 4 C 2.788853 2.405867 1.404139 0.000000 5 C 2.405868 2.788852 2.432713 1.394839 0.000000 6 C 1.389427 2.442558 2.829350 2.432714 1.404139 7 C 1.495637 2.442141 3.737287 4.261086 3.809465 8 C 2.442142 1.495636 2.563976 3.809464 4.261087 9 H 3.434968 2.158633 1.088037 2.167298 3.417434 10 H 3.877955 3.390952 2.158383 1.089564 2.156146 11 H 3.390953 3.877954 3.417705 2.156146 1.089564 12 H 2.158633 3.434967 3.917366 3.417434 2.167298 13 H 2.179446 3.005648 4.319985 4.902425 4.454705 14 H 3.005637 2.179445 3.188169 4.454704 4.902414 15 S 2.512588 2.512583 3.766896 4.675239 4.675246 16 O 3.001325 3.001316 3.918488 4.619592 4.619606 17 O 3.764973 3.764968 5.050433 6.054461 6.054467 18 H 2.179296 3.357647 4.532738 4.812967 4.096860 19 H 3.357653 2.179297 2.757429 4.096863 4.812978 6 7 8 9 10 6 C 0.000000 7 C 2.563979 0.000000 8 C 3.737289 2.613089 0.000000 9 H 3.917366 4.594833 2.834259 0.000000 10 H 3.417706 5.345966 4.700425 2.487291 0.000000 11 H 2.158383 4.700427 5.345968 4.313850 2.481875 12 H 1.088037 2.834265 4.594837 5.005366 4.313851 13 H 3.188164 1.104915 3.011499 5.122667 5.986545 14 H 4.319969 3.011493 1.104916 3.347882 5.327708 15 S 3.766910 1.791861 1.791860 4.301404 5.664332 16 O 3.918514 2.642982 2.642982 4.433523 5.496731 17 O 5.050446 2.685771 2.685765 5.462796 7.043167 18 H 2.757434 1.104072 3.629333 5.461102 5.874522 19 H 4.532750 3.629335 1.104072 2.632026 4.812196 11 12 13 14 15 11 H 0.000000 12 H 2.487290 0.000000 13 H 5.327706 3.347869 0.000000 14 H 5.986532 5.122648 3.003446 0.000000 15 S 5.664343 4.301426 2.449197 2.449196 0.000000 16 O 5.496754 4.433565 3.592440 3.592441 1.445711 17 O 7.043178 5.462818 2.874123 2.874119 1.441966 18 H 4.812195 2.632041 1.745731 4.097104 2.458901 19 H 5.874537 5.461117 4.097109 1.745730 2.458901 16 17 18 19 16 O 0.000000 17 O 2.484106 0.000000 18 H 2.907314 3.200215 0.000000 19 H 2.907320 3.200203 4.574315 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4287261 0.7400020 0.6630033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5327460895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880214996022E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-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 -0.000180017 0.000005108 0.001758655 2 6 -0.000180087 -0.000005914 0.001758642 3 6 -0.000694324 0.000052104 0.000043639 4 6 -0.001515262 -0.000007020 -0.002284229 5 6 -0.001515039 0.000007739 -0.002283922 6 6 -0.000693964 -0.000052205 0.000044011 7 6 -0.000266134 0.000288289 0.002029506 8 6 -0.000266110 -0.000289198 0.002029724 9 1 -0.000054819 0.000004547 0.000013995 10 1 -0.000165771 0.000006619 -0.000357097 11 1 -0.000165739 -0.000006498 -0.000357043 12 1 -0.000054760 -0.000004558 0.000014051 13 1 -0.000077481 0.000148747 0.000193577 14 1 -0.000077464 -0.000148862 0.000193570 15 16 0.001990550 0.000000112 -0.000161597 16 8 0.004213314 0.000000155 0.000408003 17 8 -0.000243048 0.000000923 -0.003586495 18 1 -0.000026918 -0.000036054 0.000271472 19 1 -0.000026927 0.000035967 0.000271537 ------------------------------------------------------------------- Cartesian Forces: Max 0.004213314 RMS 0.001077881 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 = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003632352 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.81267 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686606 0.713176 -0.449971 2 6 0 -0.686557 -0.713082 -0.450179 3 6 0 -1.836689 -1.414585 -0.110305 4 6 0 -2.978422 -0.697528 0.282123 5 6 0 -2.978473 0.697250 0.282312 6 6 0 -1.836791 1.414500 -0.109911 7 6 0 0.676992 1.307911 -0.603348 8 6 0 0.677078 -1.307682 -0.603747 9 1 0 -1.843918 -2.502606 -0.107300 10 1 0 -3.866619 -1.241197 0.602536 11 1 0 -3.866713 1.240766 0.602870 12 1 0 -1.844100 2.502519 -0.106601 13 1 0 0.943297 1.510250 -1.656523 14 1 0 0.943389 -1.509675 -1.656987 15 16 0 1.652431 0.000033 0.136107 16 8 0 1.430395 -0.000192 1.564628 17 8 0 3.008365 0.000148 -0.354937 18 1 0 0.780645 2.285717 -0.100868 19 1 0 0.780799 -2.285637 -0.101573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426258 0.000000 3 C 2.442423 1.389397 0.000000 4 C 2.788990 2.406065 1.404180 0.000000 5 C 2.406065 2.788989 2.432626 1.394779 0.000000 6 C 1.389397 2.442422 2.829085 2.432627 1.404181 7 C 1.495538 2.442773 3.738137 4.262381 3.810476 8 C 2.442774 1.495538 2.563969 3.810476 4.262383 9 H 3.434829 2.158575 1.088049 2.167269 3.417323 10 H 3.878122 3.391151 2.158431 1.089558 2.156137 11 H 3.391152 3.878121 3.417675 2.156137 1.089558 12 H 2.158575 3.434828 3.917113 3.417323 2.167269 13 H 2.178916 3.009135 4.321315 4.900255 4.449756 14 H 3.009125 2.178915 3.182782 4.449755 4.900245 15 S 2.514588 2.514583 3.773039 4.685371 4.685377 16 O 3.008188 3.008180 3.934431 4.644218 4.644231 17 O 3.764339 3.764336 5.053303 6.060876 6.060881 18 H 2.178895 3.356709 4.532412 4.814251 4.098905 19 H 3.356715 2.178896 2.758632 4.098908 4.814261 6 7 8 9 10 6 C 0.000000 7 C 2.563971 0.000000 8 C 3.738139 2.615593 0.000000 9 H 3.917113 4.595769 2.833677 0.000000 10 H 3.417676 5.347571 4.701566 2.487235 0.000000 11 H 2.158430 4.701567 5.347574 4.313800 2.481963 12 H 1.088049 2.833682 4.595772 5.005125 4.313801 13 H 3.182776 1.105005 3.019925 5.125589 5.984070 14 H 4.321301 3.019919 1.105005 3.340138 5.321062 15 S 3.773051 1.791318 1.791316 4.306612 5.676101 16 O 3.934455 2.641754 2.641754 4.447308 5.524860 17 O 5.053313 2.684633 2.684628 5.465323 7.051461 18 H 2.758636 1.104234 3.629893 5.460440 5.876305 19 H 4.532423 3.629895 1.104234 2.633676 4.815093 11 12 13 14 15 11 H 0.000000 12 H 2.487235 0.000000 13 H 5.321059 3.340125 0.000000 14 H 5.984058 5.125572 3.019924 0.000000 15 S 5.676111 4.306631 2.448907 2.448906 0.000000 16 O 5.524881 4.447346 3.590892 3.590893 1.445673 17 O 7.051470 5.465341 2.870373 2.870370 1.442110 18 H 4.815091 2.633690 1.745814 4.105239 2.457747 19 H 5.876319 5.460454 4.105244 1.745814 2.457746 16 17 18 19 16 O 0.000000 17 O 2.484898 0.000000 18 H 2.901970 3.201736 0.000000 19 H 2.901974 3.201727 4.571353 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334484 0.7379249 0.6608087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4251311583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885711999944E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.29D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-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 -0.000203993 0.000002279 0.001663622 2 6 -0.000204052 -0.000002998 0.001663608 3 6 -0.000691781 0.000051256 0.000003703 4 6 -0.001445790 -0.000008011 -0.002201179 5 6 -0.001445603 0.000008674 -0.002200901 6 6 -0.000691484 -0.000051335 0.000004043 7 6 -0.000273511 0.000248280 0.001960410 8 6 -0.000273494 -0.000249120 0.001960622 9 1 -0.000055346 0.000004433 0.000008340 10 1 -0.000156310 0.000006200 -0.000341553 11 1 -0.000156283 -0.000006089 -0.000341504 12 1 -0.000055298 -0.000004442 0.000008391 13 1 -0.000072711 0.000136036 0.000186160 14 1 -0.000072695 -0.000136145 0.000186155 15 16 0.001901123 0.000000097 -0.000048761 16 8 0.004255782 0.000000149 0.000443933 17 8 -0.000303604 0.000000815 -0.003470490 18 1 -0.000027471 -0.000034954 0.000257670 19 1 -0.000027480 0.000034875 0.000257732 ------------------------------------------------------------------- Cartesian Forces: Max 0.004255782 RMS 0.001051436 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 = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003530543 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.05695 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687545 0.713127 -0.442009 2 6 0 -0.687497 -0.713037 -0.442216 3 6 0 -1.840020 -1.414450 -0.110396 4 6 0 -2.985430 -0.697503 0.271491 5 6 0 -2.985481 0.697228 0.271682 6 6 0 -1.840120 1.414365 -0.109999 7 6 0 0.675599 1.309039 -0.593816 8 6 0 0.675684 -1.308814 -0.594214 9 1 0 -1.847127 -2.502482 -0.106965 10 1 0 -3.876629 -1.241241 0.583320 11 1 0 -3.876721 1.240815 0.583657 12 1 0 -1.847306 2.502395 -0.106264 13 1 0 0.939290 1.518097 -1.646446 14 1 0 0.939383 -1.517528 -1.646911 15 16 0 1.655820 0.000033 0.136077 16 8 0 1.446108 -0.000191 1.566415 17 8 0 3.007265 0.000151 -0.367617 18 1 0 0.779016 2.284183 -0.085815 19 1 0 0.779169 -2.284108 -0.086516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426164 0.000000 3 C 2.442284 1.389386 0.000000 4 C 2.789128 2.406266 1.404213 0.000000 5 C 2.406266 2.789127 2.432540 1.394731 0.000000 6 C 1.389387 2.442283 2.828815 2.432541 1.404214 7 C 1.495432 2.443318 3.738907 4.263578 3.811417 8 C 2.443318 1.495431 2.563982 3.811417 4.263580 9 H 3.434680 2.158530 1.088061 2.167236 3.417217 10 H 3.878287 3.391355 2.158476 1.089552 2.156136 11 H 3.391355 3.878286 3.417644 2.156136 1.089552 12 H 2.158530 3.434680 3.916854 3.417217 2.167236 13 H 2.178357 3.012401 4.322481 4.898040 4.444870 14 H 3.012392 2.178356 3.177512 4.444869 4.898030 15 S 2.516752 2.516748 3.779207 4.695327 4.695332 16 O 3.015802 3.015794 3.951007 4.669218 4.669230 17 O 3.763707 3.763704 5.056029 6.066925 6.066929 18 H 2.178507 3.355742 4.532090 4.815514 4.100935 19 H 3.355748 2.178508 2.759896 4.100938 4.815523 6 7 8 9 10 6 C 0.000000 7 C 2.563984 0.000000 8 C 3.738908 2.617853 0.000000 9 H 3.916854 4.596615 2.833166 0.000000 10 H 3.417645 5.349052 4.702628 2.487188 0.000000 11 H 2.158476 4.702628 5.349054 4.313755 2.482055 12 H 1.088061 2.833170 4.596617 5.004877 4.313755 13 H 3.177507 1.105110 3.027887 5.128272 5.981545 14 H 4.322468 3.027882 1.105110 3.332598 5.314531 15 S 3.779217 1.790831 1.790830 4.311877 5.687598 16 O 3.951029 2.640903 2.640902 4.461732 5.553216 17 O 5.056038 2.683473 2.683469 5.467745 7.059273 18 H 2.759899 1.104385 3.630258 5.459784 5.878042 19 H 4.532100 3.630260 1.104385 2.635439 4.817957 11 12 13 14 15 11 H 0.000000 12 H 2.487187 0.000000 13 H 5.314528 3.332585 0.000000 14 H 5.981534 5.128256 3.035625 0.000000 15 S 5.687607 4.311895 2.448534 2.448533 0.000000 16 O 5.553235 4.461767 3.589503 3.589504 1.445630 17 O 7.059280 5.467760 2.866371 2.866370 1.442259 18 H 4.817955 2.635451 1.745894 4.112875 2.456698 19 H 5.878055 5.459796 4.112880 1.745894 2.456698 16 17 18 19 16 O 0.000000 17 O 2.485496 0.000000 18 H 2.897109 3.203329 0.000000 19 H 2.897113 3.203321 4.568291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378986 0.7358303 0.6586444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3150435473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 0.000128 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891055300276E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-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 -0.000218972 0.000000211 0.001580879 2 6 -0.000219021 -0.000000861 0.001580863 3 6 -0.000682087 0.000050346 -0.000029392 4 6 -0.001376456 -0.000008788 -0.002124060 5 6 -0.001376298 0.000009405 -0.002123811 6 6 -0.000681842 -0.000050409 -0.000029083 7 6 -0.000276355 0.000221383 0.001905661 8 6 -0.000276342 -0.000222167 0.001905857 9 1 -0.000055137 0.000004322 0.000003561 10 1 -0.000147253 0.000005846 -0.000327356 11 1 -0.000147231 -0.000005743 -0.000327312 12 1 -0.000055097 -0.000004329 0.000003608 13 1 -0.000068389 0.000127387 0.000180996 14 1 -0.000068375 -0.000127488 0.000180992 15 16 0.001814549 0.000000085 0.000032568 16 8 0.004251458 0.000000150 0.000456335 17 8 -0.000361109 0.000000726 -0.003365713 18 1 -0.000028016 -0.000034500 0.000247675 19 1 -0.000028026 0.000034425 0.000247733 ------------------------------------------------------------------- Cartesian Forces: Max 0.004251458 RMS 0.001025041 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003485209 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30125 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688570 0.713070 -0.434213 2 6 0 -0.688522 -0.712983 -0.434420 3 6 0 -1.843386 -1.414313 -0.110638 4 6 0 -2.992288 -0.697483 0.260933 5 6 0 -2.992338 0.697211 0.261126 6 6 0 -1.843486 1.414227 -0.110240 7 6 0 0.674160 1.310090 -0.584269 8 6 0 0.674245 -1.309868 -0.584667 9 1 0 -1.850401 -2.502356 -0.106882 10 1 0 -3.886340 -1.241285 0.564350 11 1 0 -3.886431 1.240865 0.564689 12 1 0 -1.850578 2.502268 -0.106178 13 1 0 0.935407 1.525728 -1.636301 14 1 0 0.935501 -1.525165 -1.636766 15 16 0 1.659142 0.000033 0.136174 16 8 0 1.462184 -0.000191 1.568277 17 8 0 3.005927 0.000153 -0.380276 18 1 0 0.777311 2.282593 -0.070869 19 1 0 0.777464 -2.282522 -0.071567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426052 0.000000 3 C 2.442142 1.389392 0.000000 4 C 2.789266 2.406469 1.404238 0.000000 5 C 2.406470 2.789265 2.432454 1.394695 0.000000 6 C 1.389392 2.442142 2.828540 2.432455 1.404238 7 C 1.495320 2.443804 3.739617 4.264687 3.812285 8 C 2.443804 1.495320 2.563997 3.812285 4.264688 9 H 3.434524 2.158495 1.088072 2.167200 3.417116 10 H 3.878449 3.391561 2.158520 1.089546 2.156143 11 H 3.391561 3.878448 3.417611 2.156143 1.089546 12 H 2.158495 3.434524 3.916590 3.417116 2.167200 13 H 2.177781 3.015541 4.323561 4.895810 4.440028 14 H 3.015532 2.177780 3.172313 4.440028 4.895801 15 S 2.519030 2.519026 3.785365 4.705092 4.705097 16 O 3.023979 3.023972 3.968034 4.694431 4.694442 17 O 3.763039 3.763037 5.058582 6.072596 6.072600 18 H 2.178125 3.354744 4.531748 4.816723 4.102914 19 H 3.354748 2.178126 2.761190 4.102918 4.816732 6 7 8 9 10 6 C 0.000000 7 C 2.563998 0.000000 8 C 3.739618 2.619958 0.000000 9 H 3.916590 4.597396 2.832692 0.000000 10 H 3.417612 5.350421 4.703603 2.487147 0.000000 11 H 2.158520 4.703604 5.350423 4.313713 2.482149 12 H 1.088072 2.832695 4.597398 5.004624 4.313713 13 H 3.172308 1.105224 3.035580 5.130820 5.979003 14 H 4.323549 3.035575 1.105224 3.325162 5.308075 15 S 3.785375 1.790385 1.790383 4.317165 5.698822 16 O 3.968054 2.640317 2.640316 4.476629 5.581657 17 O 5.058589 2.682291 2.682288 5.470029 7.066600 18 H 2.761192 1.104528 3.630480 5.459111 5.879698 19 H 4.531758 3.630482 1.104528 2.637281 4.820750 11 12 13 14 15 11 H 0.000000 12 H 2.487147 0.000000 13 H 5.308072 3.325150 0.000000 14 H 5.978993 5.130805 3.050893 0.000000 15 S 5.698830 4.317181 2.448102 2.448102 0.000000 16 O 5.581675 4.476661 3.588209 3.588209 1.445583 17 O 7.066606 5.470041 2.862172 2.862171 1.442411 18 H 4.820748 2.637291 1.745972 4.120203 2.455722 19 H 5.879710 5.459123 4.120208 1.745972 2.455722 16 17 18 19 16 O 0.000000 17 O 2.485961 0.000000 18 H 2.892568 3.204995 0.000000 19 H 2.892571 3.204989 4.565115 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4421144 0.7337382 0.6565165 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2038870378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896251119434E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.19D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227667 -0.000001275 0.001507509 2 6 -0.000227710 0.000000680 0.001507494 3 6 -0.000667375 0.000049428 -0.000056393 4 6 -0.001308366 -0.000009403 -0.002051985 5 6 -0.001308233 0.000009983 -0.002051759 6 6 -0.000667169 -0.000049479 -0.000056111 7 6 -0.000276038 0.000203160 0.001859978 8 6 -0.000276028 -0.000203897 0.001860152 9 1 -0.000054375 0.000004218 -0.000000376 10 1 -0.000138612 0.000005552 -0.000314322 11 1 -0.000138594 -0.000005456 -0.000314283 12 1 -0.000054342 -0.000004223 -0.000000333 13 1 -0.000064460 0.000121400 0.000177278 14 1 -0.000064447 -0.000121495 0.000177273 15 16 0.001731026 0.000000072 0.000091025 16 8 0.004214495 0.000000153 0.000452486 17 8 -0.000415119 0.000000652 -0.003267959 18 1 -0.000028488 -0.000034478 0.000240137 19 1 -0.000028497 0.000034407 0.000240191 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214495 RMS 0.000998548 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003480727 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54555 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689658 0.713006 -0.426557 2 6 0 -0.689610 -0.712921 -0.426765 3 6 0 -1.846766 -1.414174 -0.111012 4 6 0 -2.998989 -0.697468 0.250439 5 6 0 -2.999039 0.697199 0.250633 6 6 0 -1.846864 1.414088 -0.110612 7 6 0 0.672688 1.311093 -0.574676 8 6 0 0.672774 -1.310875 -0.575072 9 1 0 -1.853712 -2.502227 -0.107016 10 1 0 -3.895761 -1.241330 0.545591 11 1 0 -3.895851 1.240915 0.545933 12 1 0 -1.853887 2.502139 -0.106309 13 1 0 0.931640 1.533262 -1.626044 14 1 0 0.931735 -1.532704 -1.626510 15 16 0 1.662396 0.000033 0.136369 16 8 0 1.478525 -0.000190 1.570163 17 8 0 3.004350 0.000156 -0.392925 18 1 0 0.775533 2.280938 -0.055917 19 1 0 0.775686 -2.280872 -0.056612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425927 0.000000 3 C 2.441999 1.389411 0.000000 4 C 2.789404 2.406673 1.404255 0.000000 5 C 2.406673 2.789403 2.432368 1.394667 0.000000 6 C 1.389412 2.441999 2.828262 2.432369 1.404255 7 C 1.495204 2.444252 3.740282 4.265718 3.813080 8 C 2.444252 1.495203 2.564001 3.813080 4.265719 9 H 3.434363 2.158469 1.088083 2.167162 3.417018 10 H 3.878608 3.391769 2.158561 1.089541 2.156155 11 H 3.391769 3.878607 3.417575 2.156155 1.089541 12 H 2.158469 3.434363 3.916322 3.417018 2.167161 13 H 2.177199 3.018619 4.324608 4.893587 4.435217 14 H 3.018611 2.177198 3.167152 4.435217 4.893579 15 S 2.521383 2.521380 3.791490 4.714661 4.714665 16 O 3.032583 3.032576 3.985381 4.719746 4.719756 17 O 3.762311 3.762309 5.060942 6.077885 6.077888 18 H 2.177744 3.353710 4.531373 4.817860 4.104826 19 H 3.353714 2.177745 2.762495 4.104829 4.817868 6 7 8 9 10 6 C 0.000000 7 C 2.564002 0.000000 8 C 3.740283 2.621968 0.000000 9 H 3.916322 4.598132 2.832230 0.000000 10 H 3.417576 5.351690 4.704491 2.487111 0.000000 11 H 2.158561 4.704491 5.351693 4.313674 2.482244 12 H 1.088083 2.832233 4.598133 5.004366 4.313674 13 H 3.167147 1.105346 3.043134 5.133303 5.976467 14 H 4.324597 3.043130 1.105346 3.317763 5.301664 15 S 3.791498 1.789967 1.789966 4.322448 5.709777 16 O 3.985399 2.639918 2.639917 4.491873 5.610092 17 O 5.060947 2.681089 2.681087 5.472151 7.073446 18 H 2.762497 1.104666 3.630592 5.458407 5.881256 19 H 4.531381 3.630594 1.104666 2.639180 4.823455 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 H 5.301662 3.317752 0.000000 14 H 5.976458 5.133289 3.065966 0.000000 15 S 5.709784 4.322461 2.447630 2.447629 0.000000 16 O 5.610108 4.491902 3.586962 3.586962 1.445536 17 O 7.073451 5.472161 2.857818 2.857818 1.442565 18 H 4.823453 2.639189 1.746049 4.127351 2.454797 19 H 5.881267 5.458418 4.127354 1.746049 2.454797 16 17 18 19 16 O 0.000000 17 O 2.486334 0.000000 18 H 2.888232 3.206738 0.000000 19 H 2.888233 3.206734 4.561811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4461254 0.7316622 0.6544283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0926378577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000394 0.000000 0.000156 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901303589296E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-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 -0.000231970 -0.000002322 0.001441431 2 6 -0.000232007 0.000001773 0.001441413 3 6 -0.000649232 0.000048518 -0.000078139 4 6 -0.001242158 -0.000009906 -0.001984161 5 6 -0.001242046 0.000010454 -0.001983958 6 6 -0.000649060 -0.000048557 -0.000077884 7 6 -0.000273524 0.000190577 0.001819809 8 6 -0.000273516 -0.000191274 0.001819963 9 1 -0.000053211 0.000004122 -0.000003560 10 1 -0.000130380 0.000005309 -0.000302279 11 1 -0.000130365 -0.000005218 -0.000302244 12 1 -0.000053184 -0.000004126 -0.000003520 13 1 -0.000060879 0.000117119 0.000174459 14 1 -0.000060866 -0.000117208 0.000174452 15 16 0.001650606 0.000000062 0.000132874 16 8 0.004154929 0.000000157 0.000437529 17 8 -0.000465423 0.000000591 -0.003174498 18 1 -0.000028852 -0.000034744 0.000234133 19 1 -0.000028861 0.000034676 0.000234181 ------------------------------------------------------------------- Cartesian Forces: Max 0.004154929 RMS 0.000971985 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 = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003507491 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.78985 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690792 0.712936 -0.419020 2 6 0 -0.690745 -0.712855 -0.419228 3 6 0 -1.850142 -1.414033 -0.111499 4 6 0 -3.005532 -0.697456 0.239998 5 6 0 -3.005581 0.697190 0.240193 6 6 0 -1.850239 1.413947 -0.111098 7 6 0 0.671192 1.312068 -0.565016 8 6 0 0.671278 -1.311854 -0.565411 9 1 0 -1.857037 -2.502097 -0.107334 10 1 0 -3.904902 -1.241374 0.527015 11 1 0 -3.904990 1.240965 0.527358 12 1 0 -1.857210 2.502009 -0.106625 13 1 0 0.927981 1.540777 -1.615644 14 1 0 0.928077 -1.540224 -1.616111 15 16 0 1.665582 0.000033 0.136638 16 8 0 1.495061 -0.000190 1.572034 17 8 0 3.002538 0.000158 -0.405568 18 1 0 0.773688 2.279214 -0.040888 19 1 0 0.773840 -2.279153 -0.041579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425791 0.000000 3 C 2.441856 1.389442 0.000000 4 C 2.789540 2.406877 1.404265 0.000000 5 C 2.406877 2.789540 2.432282 1.394647 0.000000 6 C 1.389442 2.441855 2.827980 2.432282 1.404265 7 C 1.495084 2.444676 3.740913 4.266678 3.813804 8 C 2.444676 1.495084 2.563988 3.813804 4.266679 9 H 3.434198 2.158449 1.088093 2.167120 3.416924 10 H 3.878764 3.391978 2.158599 1.089537 2.156172 11 H 3.391978 3.878764 3.417536 2.156172 1.089537 12 H 2.158449 3.434197 3.916052 3.416924 2.167120 13 H 2.176616 3.021679 4.325659 4.891383 4.430427 14 H 3.021671 2.176615 3.162006 4.430427 4.891376 15 S 2.523785 2.523782 3.797561 4.724033 4.724037 16 O 3.041513 3.041507 4.002951 4.745086 4.745095 17 O 3.761506 3.761504 5.063094 6.082790 6.082793 18 H 2.177363 3.352638 4.530954 4.818918 4.106663 19 H 3.352642 2.177364 2.763802 4.106666 4.818925 6 7 8 9 10 6 C 0.000000 7 C 2.563989 0.000000 8 C 3.740914 2.623922 0.000000 9 H 3.916052 4.598834 2.831765 0.000000 10 H 3.417537 5.352872 4.705293 2.487080 0.000000 11 H 2.158599 4.705293 5.352874 4.313636 2.482339 12 H 1.088093 2.831766 4.598835 5.004106 4.313636 13 H 3.162002 1.105472 3.050637 5.135772 5.973952 14 H 4.325648 3.050633 1.105472 3.310357 5.295279 15 S 3.797569 1.789571 1.789570 4.327705 5.720470 16 O 4.002968 2.639651 2.639650 4.507370 5.638458 17 O 5.063098 2.679871 2.679869 5.474093 7.079819 18 H 2.763803 1.104801 3.630617 5.457661 5.882708 19 H 4.530961 3.630618 1.104801 2.641125 4.826065 11 12 13 14 15 11 H 0.000000 12 H 2.487080 0.000000 13 H 5.295277 3.310347 0.000000 14 H 5.973944 5.135759 3.081001 0.000000 15 S 5.720476 4.327716 2.447129 2.447129 0.000000 16 O 5.638472 4.507396 3.585728 3.585728 1.445489 17 O 7.079824 5.474101 2.853345 2.853346 1.442719 18 H 4.826063 2.641133 1.746126 4.134401 2.453906 19 H 5.882718 5.457670 4.134404 1.746125 2.453906 16 17 18 19 16 O 0.000000 17 O 2.486644 0.000000 18 H 2.884021 3.208561 0.000000 19 H 2.884022 3.208558 4.558367 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499547 0.7296114 0.6523818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9819727951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906215789705E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-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 -0.000233216 -0.000003018 0.001381125 2 6 -0.000233246 0.000002507 0.001381104 3 6 -0.000628795 0.000047614 -0.000095462 4 6 -0.001178189 -0.000010302 -0.001919905 5 6 -0.001178093 0.000010823 -0.001919722 6 6 -0.000628649 -0.000047645 -0.000095231 7 6 -0.000269491 0.000181591 0.001782831 8 6 -0.000269484 -0.000182255 0.001782961 9 1 -0.000051763 0.000004033 -0.000006097 10 1 -0.000122545 0.000005108 -0.000291073 11 1 -0.000122532 -0.000005022 -0.000291042 12 1 -0.000051740 -0.000004036 -0.000006063 13 1 -0.000057604 0.000113894 0.000172174 14 1 -0.000057592 -0.000113978 0.000172166 15 16 0.001573266 0.000000055 0.000162629 16 8 0.004079822 0.000000160 0.000415091 17 8 -0.000511956 0.000000537 -0.003083616 18 1 -0.000029093 -0.000035196 0.000229043 19 1 -0.000029102 0.000035130 0.000229087 ------------------------------------------------------------------- Cartesian Forces: Max 0.004079822 RMS 0.000945434 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003557034 at pt 36 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03415 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691961 0.712862 -0.411583 2 6 0 -0.691914 -0.712784 -0.411791 3 6 0 -1.853501 -1.413892 -0.112083 4 6 0 -3.011918 -0.697448 0.229601 5 6 0 -3.011966 0.697185 0.229797 6 6 0 -1.853598 1.413805 -0.111681 7 6 0 0.669679 1.313029 -0.555276 8 6 0 0.669764 -1.312819 -0.555671 9 1 0 -1.860359 -2.501966 -0.107809 10 1 0 -3.913771 -1.241419 0.508593 11 1 0 -3.913859 1.241015 0.508938 12 1 0 -1.860531 2.501877 -0.107098 13 1 0 0.924421 1.548324 -1.605084 14 1 0 0.924518 -1.547777 -1.605552 15 16 0 1.668702 0.000033 0.136966 16 8 0 1.511741 -0.000189 1.573862 17 8 0 3.000493 0.000160 -0.418207 18 1 0 0.771780 2.277415 -0.025732 19 1 0 0.771931 -2.277359 -0.026422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425646 0.000000 3 C 2.441712 1.389483 0.000000 4 C 2.789676 2.407081 1.404268 0.000000 5 C 2.407081 2.789676 2.432194 1.394633 0.000000 6 C 1.389483 2.441712 2.827697 2.432195 1.404268 7 C 1.494962 2.445085 3.741518 4.267576 3.814461 8 C 2.445085 1.494962 2.563953 3.814461 4.267577 9 H 3.434029 2.158435 1.088104 2.167075 3.416832 10 H 3.878918 3.392186 2.158634 1.089532 2.156192 11 H 3.392186 3.878917 3.417495 2.156192 1.089532 12 H 2.158435 3.434028 3.915779 3.416832 2.167075 13 H 2.176036 3.024748 4.326734 4.889206 4.425650 14 H 3.024741 2.176036 3.156860 4.425649 4.889199 15 S 2.526215 2.526213 3.803568 4.733209 4.733212 16 O 3.050694 3.050689 4.020674 4.770397 4.770405 17 O 3.760613 3.760612 5.065028 6.087314 6.087316 18 H 2.176980 3.351526 4.530486 4.819893 4.108425 19 H 3.351530 2.176981 2.765105 4.108428 4.819900 6 7 8 9 10 6 C 0.000000 7 C 2.563953 0.000000 8 C 3.741519 2.625848 0.000000 9 H 3.915779 4.599511 2.831285 0.000000 10 H 3.417495 5.353974 4.706013 2.487053 0.000000 11 H 2.158634 4.706012 5.353976 4.313599 2.482434 12 H 1.088104 2.831287 4.599513 5.003843 4.313599 13 H 3.156856 1.105601 3.058146 5.138257 5.971466 14 H 4.326725 3.058143 1.105602 3.302915 5.288904 15 S 3.803574 1.789191 1.789191 4.332919 5.730910 16 O 4.020689 2.639477 2.639476 4.523048 5.666713 17 O 5.065032 2.678640 2.678639 5.475844 7.085727 18 H 2.765107 1.104935 3.630567 5.456865 5.884054 19 H 4.530493 3.630569 1.104935 2.643109 4.828584 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 5.288902 3.302906 0.000000 14 H 5.971459 5.138245 3.096102 0.000000 15 S 5.730915 4.332930 2.446609 2.446609 0.000000 16 O 5.666725 4.523072 3.584485 3.584485 1.445444 17 O 7.085731 5.475850 2.848783 2.848784 1.442873 18 H 4.828582 2.643116 1.746203 4.141407 2.453041 19 H 5.884062 5.456873 4.141410 1.746203 2.453041 16 17 18 19 16 O 0.000000 17 O 2.486910 0.000000 18 H 2.879883 3.210466 0.000000 19 H 2.879883 3.210463 4.554774 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4536206 0.7275917 0.6503782 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8723594667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910990262216E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-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 -0.000232320 -0.000003448 0.001325453 2 6 -0.000232348 0.000002969 0.001325434 3 6 -0.000606911 0.000046719 -0.000109103 4 6 -0.001116607 -0.000010621 -0.001858649 5 6 -0.001116526 0.000011118 -0.001858485 6 6 -0.000606789 -0.000046742 -0.000108894 7 6 -0.000264404 0.000174844 0.001747548 8 6 -0.000264398 -0.000175476 0.001747661 9 1 -0.000050120 0.000003950 -0.000008095 10 1 -0.000115088 0.000004941 -0.000280571 11 1 -0.000115077 -0.000004860 -0.000280543 12 1 -0.000050100 -0.000003952 -0.000008063 13 1 -0.000054600 0.000111298 0.000170187 14 1 -0.000054589 -0.000111376 0.000170176 15 16 0.001498945 0.000000047 0.000183546 16 8 0.003994120 0.000000163 0.000387714 17 8 -0.000554759 0.000000492 -0.002994286 18 1 -0.000029212 -0.000035765 0.000224465 19 1 -0.000029219 0.000035700 0.000224505 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994120 RMS 0.000918982 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003628969 at pt 36 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.27845 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693156 0.712785 -0.404233 2 6 0 -0.693108 -0.712709 -0.404441 3 6 0 -1.856834 -1.413750 -0.112752 4 6 0 -3.018146 -0.697443 0.219240 5 6 0 -3.018195 0.697183 0.219436 6 6 0 -1.856930 1.413663 -0.112349 7 6 0 0.668151 1.313984 -0.545451 8 6 0 0.668237 -1.313777 -0.545845 9 1 0 -1.863665 -2.501834 -0.108417 10 1 0 -3.922380 -1.241463 0.490303 11 1 0 -3.922467 1.241064 0.490650 12 1 0 -1.863835 2.501745 -0.107703 13 1 0 0.920954 1.555937 -1.594352 14 1 0 0.921051 -1.555395 -1.594821 15 16 0 1.671757 0.000034 0.137339 16 8 0 1.528527 -0.000188 1.575626 17 8 0 2.998217 0.000162 -0.430841 18 1 0 0.769815 2.275538 -0.010424 19 1 0 0.769966 -2.275486 -0.011110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425495 0.000000 3 C 2.441569 1.389531 0.000000 4 C 2.789811 2.407283 1.404265 0.000000 5 C 2.407283 2.789811 2.432107 1.394625 0.000000 6 C 1.389531 2.441569 2.827413 2.432107 1.404265 7 C 1.494838 2.445485 3.742100 4.268417 3.815055 8 C 2.445485 1.494837 2.563893 3.815055 4.268418 9 H 3.433857 2.158425 1.088114 2.167029 3.416743 10 H 3.879069 3.392395 2.158666 1.089528 2.156216 11 H 3.392395 3.879068 3.417450 2.156216 1.089528 12 H 2.158425 3.433857 3.915505 3.416743 2.167028 13 H 2.175463 3.027845 4.327850 4.887059 4.420880 14 H 3.027838 2.175462 3.151704 4.420880 4.887054 15 S 2.528661 2.528659 3.809499 4.742191 4.742194 16 O 3.060073 3.060068 4.038495 4.795643 4.795650 17 O 3.759624 3.759623 5.066739 6.091460 6.091462 18 H 2.176594 3.350375 4.529966 4.820789 4.110116 19 H 3.350378 2.176595 2.766405 4.110119 4.820795 6 7 8 9 10 6 C 0.000000 7 C 2.563893 0.000000 8 C 3.742101 2.627762 0.000000 9 H 3.915505 4.600169 2.830786 0.000000 10 H 3.417451 5.355005 4.706655 2.487028 0.000000 11 H 2.158666 4.706654 5.355006 4.313563 2.482527 12 H 1.088114 2.830787 4.600171 5.003579 4.313563 13 H 3.151701 1.105733 3.065696 5.140779 5.969013 14 H 4.327841 3.065693 1.105733 3.295419 5.282530 15 S 3.809505 1.788824 1.788824 4.338080 5.741103 16 O 4.038509 2.639368 2.639366 4.538854 5.694829 17 O 5.066742 2.677400 2.677400 5.477393 7.091178 18 H 2.766406 1.105067 3.630451 5.456014 5.885296 19 H 4.529973 3.630452 1.105067 2.645130 4.831018 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 5.282528 3.295410 0.000000 14 H 5.969006 5.140768 3.111332 0.000000 15 S 5.741108 4.338090 2.446078 2.446078 0.000000 16 O 5.694841 4.538876 3.583215 3.583215 1.445401 17 O 7.091181 5.477398 2.844155 2.844156 1.443027 18 H 4.831016 2.645136 1.746281 4.148401 2.452193 19 H 5.885304 5.456022 4.148404 1.746281 2.452193 16 17 18 19 16 O 0.000000 17 O 2.487146 0.000000 18 H 2.875782 3.212454 0.000000 19 H 2.875782 3.212452 4.551023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571376 0.7256070 0.6484179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7641202560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915629265465E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229924 -0.000003678 0.001273558 2 6 -0.000229947 0.000003228 0.001273540 3 6 -0.000584190 0.000045828 -0.000119714 4 6 -0.001057451 -0.000010878 -0.001799924 5 6 -0.001057382 0.000011356 -0.001799774 6 6 -0.000584084 -0.000045847 -0.000119525 7 6 -0.000258595 0.000169447 0.001713044 8 6 -0.000258588 -0.000170052 0.001713133 9 1 -0.000048348 0.000003870 -0.000009647 10 1 -0.000107988 0.000004802 -0.000270661 11 1 -0.000107979 -0.000004724 -0.000270636 12 1 -0.000048332 -0.000003871 -0.000009618 13 1 -0.000051833 0.000109051 0.000168344 14 1 -0.000051823 -0.000109126 0.000168331 15 16 0.001427545 0.000000039 0.000197961 16 8 0.003901279 0.000000164 0.000357199 17 8 -0.000593924 0.000000455 -0.002905932 18 1 -0.000029214 -0.000036401 0.000220141 19 1 -0.000029222 0.000036337 0.000220178 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901279 RMS 0.000892707 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003718190 at pt 36 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52275 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694369 0.712705 -0.396958 2 6 0 -0.694322 -0.712632 -0.397166 3 6 0 -1.860134 -1.413607 -0.113493 4 6 0 -3.024221 -0.697440 0.208908 5 6 0 -3.024269 0.697182 0.209105 6 6 0 -1.860229 1.413521 -0.113089 7 6 0 0.666614 1.314938 -0.535536 8 6 0 0.666700 -1.314734 -0.535929 9 1 0 -1.866944 -2.501701 -0.109137 10 1 0 -3.930737 -1.241507 0.472125 11 1 0 -3.930823 1.241113 0.472474 12 1 0 -1.867114 2.501613 -0.108422 13 1 0 0.917571 1.563635 -1.583442 14 1 0 0.917669 -1.563097 -1.583912 15 16 0 1.674747 0.000034 0.137749 16 8 0 1.545394 -0.000188 1.577309 17 8 0 2.995713 0.000164 -0.443467 18 1 0 0.767798 2.273578 0.005055 19 1 0 0.767949 -2.273531 0.004371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425337 0.000000 3 C 2.441427 1.389587 0.000000 4 C 2.789945 2.407485 1.404257 0.000000 5 C 2.407485 2.789945 2.432018 1.394622 0.000000 6 C 1.389587 2.441427 2.827128 2.432018 1.404257 7 C 1.494712 2.445881 3.742664 4.269207 3.815590 8 C 2.445881 1.494712 2.563809 3.815590 4.269208 9 H 3.433684 2.158419 1.088124 2.166979 3.416655 10 H 3.879217 3.392603 2.158695 1.089524 2.156242 11 H 3.392603 3.879217 3.417403 2.156242 1.089524 12 H 2.158419 3.433684 3.915229 3.416655 2.166979 13 H 2.174897 3.030980 4.329014 4.884946 4.416114 14 H 3.030974 2.174896 3.146533 4.416114 4.884941 15 S 2.531111 2.531109 3.815348 4.750982 4.750984 16 O 3.069607 3.069602 4.056376 4.820795 4.820801 17 O 3.758535 3.758535 5.068223 6.095232 6.095233 18 H 2.176205 3.349183 4.529394 4.821608 4.111743 19 H 3.349186 2.176206 2.767703 4.111745 4.821614 6 7 8 9 10 6 C 0.000000 7 C 2.563809 0.000000 8 C 3.742665 2.629673 0.000000 9 H 3.915229 4.600812 2.830264 0.000000 10 H 3.417404 5.355971 4.707224 2.487005 0.000000 11 H 2.158695 4.707224 5.355973 4.313527 2.482619 12 H 1.088124 2.830265 4.600813 5.003314 4.313527 13 H 3.146529 1.105865 3.073309 5.143351 5.966596 14 H 4.329006 3.073306 1.105865 3.287858 5.276149 15 S 3.815353 1.788468 1.788467 4.343179 5.751059 16 O 4.056388 2.639304 2.639302 4.554747 5.722789 17 O 5.068225 2.676156 2.676156 5.478736 7.096180 18 H 2.767704 1.105200 3.630271 5.455107 5.886442 19 H 4.529400 3.630272 1.105199 2.647188 4.833375 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 5.276147 3.287850 0.000000 14 H 5.966589 5.143341 3.126732 0.000000 15 S 5.751063 4.343187 2.445539 2.445539 0.000000 16 O 5.722800 4.554767 3.581906 3.581906 1.445361 17 O 7.096182 5.478740 2.839482 2.839484 1.443178 18 H 4.833373 2.647194 1.746361 4.155401 2.451360 19 H 5.886450 5.455114 4.155403 1.746361 2.451360 16 17 18 19 16 O 0.000000 17 O 2.487360 0.000000 18 H 2.871698 3.214528 0.000000 19 H 2.871697 3.214527 4.547108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4605171 0.7236596 0.6465008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6574765293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920134905322E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226463 -0.000003762 0.001224777 2 6 -0.000226485 0.000003337 0.001224760 3 6 -0.000561070 0.000044947 -0.000127842 4 6 -0.001000683 -0.000011098 -0.001743343 5 6 -0.001000623 0.000011556 -0.001743209 6 6 -0.000560982 -0.000044959 -0.000127670 7 6 -0.000252294 0.000164825 0.001678759 8 6 -0.000252288 -0.000165408 0.001678834 9 1 -0.000046500 0.000003793 -0.000010837 10 1 -0.000101224 0.000004685 -0.000261249 11 1 -0.000101217 -0.000004611 -0.000261227 12 1 -0.000046486 -0.000003794 -0.000010811 13 1 -0.000049273 0.000106978 0.000166550 14 1 -0.000049262 -0.000107049 0.000166535 15 16 0.001358958 0.000000034 0.000207560 16 8 0.003803716 0.000000164 0.000324816 17 8 -0.000629593 0.000000422 -0.002818262 18 1 -0.000029112 -0.000037070 0.000215913 19 1 -0.000029120 0.000037008 0.000215946 ------------------------------------------------------------------- Cartesian Forces: Max 0.003803716 RMS 0.000866668 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003822866 at pt 36 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.76706 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695597 0.712623 -0.389749 2 6 0 -0.695550 -0.712552 -0.389957 3 6 0 -1.863395 -1.413464 -0.114299 4 6 0 -3.030143 -0.697439 0.198600 5 6 0 -3.030190 0.697184 0.198798 6 6 0 -1.863490 1.413378 -0.113894 7 6 0 0.665069 1.315894 -0.525530 8 6 0 0.665155 -1.315694 -0.525923 9 1 0 -1.870190 -2.501569 -0.109953 10 1 0 -3.938849 -1.241550 0.454043 11 1 0 -3.938934 1.241160 0.454394 12 1 0 -1.870358 2.501480 -0.109235 13 1 0 0.914266 1.571427 -1.572351 14 1 0 0.914365 -1.570895 -1.572823 15 16 0 1.677673 0.000034 0.138187 16 8 0 1.562321 -0.000187 1.578900 17 8 0 2.992984 0.000166 -0.456081 18 1 0 0.765734 2.271533 0.020711 19 1 0 0.765884 -2.271490 0.020029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425176 0.000000 3 C 2.441285 1.389650 0.000000 4 C 2.790078 2.407686 1.404243 0.000000 5 C 2.407686 2.790078 2.431929 1.394624 0.000000 6 C 1.389650 2.441285 2.826842 2.431929 1.404243 7 C 1.494585 2.446275 3.743212 4.269949 3.816071 8 C 2.446275 1.494585 2.563700 3.816071 4.269950 9 H 3.433509 2.158416 1.088134 2.166928 3.416570 10 H 3.879364 3.392811 2.158722 1.089521 2.156270 11 H 3.392811 3.879364 3.417354 2.156270 1.089521 12 H 2.158416 3.433509 3.914954 3.416570 2.166928 13 H 2.174340 3.034160 4.330231 4.882867 4.411350 14 H 3.034155 2.174339 3.141342 4.411350 4.882862 15 S 2.533557 2.533556 3.821111 4.759585 4.759587 16 O 3.079265 3.079261 4.074286 4.845834 4.845840 17 O 3.757343 3.757343 5.069476 6.098633 6.098634 18 H 2.175814 3.347949 4.528769 4.822356 4.113311 19 H 3.347952 2.175814 2.769000 4.113313 4.822361 6 7 8 9 10 6 C 0.000000 7 C 2.563700 0.000000 8 C 3.743213 2.631588 0.000000 9 H 3.914954 4.601441 2.829718 0.000000 10 H 3.417354 5.356879 4.707726 2.486984 0.000000 11 H 2.158722 4.707726 5.356880 4.313492 2.482710 12 H 1.088134 2.829719 4.601442 5.003049 4.313492 13 H 3.141339 1.105998 3.080996 5.145979 5.964214 14 H 4.330224 3.080993 1.105998 3.280227 5.269758 15 S 3.821115 1.788120 1.788120 4.348208 5.760783 16 O 4.074297 2.639271 2.639270 4.570696 5.750579 17 O 5.069477 2.674911 2.674912 5.479867 7.100739 18 H 2.769001 1.105331 3.630030 5.454142 5.887498 19 H 4.528774 3.630031 1.105331 2.649286 4.835666 11 12 13 14 15 11 H 0.000000 12 H 2.486984 0.000000 13 H 5.269756 3.280219 0.000000 14 H 5.964208 5.145970 3.142322 0.000000 15 S 5.760786 4.348215 2.444997 2.444997 0.000000 16 O 5.750588 4.570714 3.580549 3.580548 1.445324 17 O 7.100741 5.479870 2.834782 2.834784 1.443329 18 H 4.835664 2.649291 1.746441 4.162414 2.450539 19 H 5.887504 5.454148 4.162416 1.746441 2.450539 16 17 18 19 16 O 0.000000 17 O 2.487558 0.000000 18 H 2.867614 3.216688 0.000000 19 H 2.867614 3.216687 4.543023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637686 0.7217511 0.6446267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5525800888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924509203728E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-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 -0.000222295 -0.000003660 0.001178603 2 6 -0.000222314 0.000003257 0.001178583 3 6 -0.000537774 0.000044070 -0.000133961 4 6 -0.000946277 -0.000011209 -0.001688597 5 6 -0.000946226 0.000011651 -0.001688476 6 6 -0.000537699 -0.000044078 -0.000133807 7 6 -0.000245656 0.000160619 0.001644390 8 6 -0.000245650 -0.000161179 0.001644449 9 1 -0.000044610 0.000003718 -0.000011731 10 1 -0.000094775 0.000004586 -0.000252257 11 1 -0.000094768 -0.000004515 -0.000252238 12 1 -0.000044598 -0.000003719 -0.000011707 13 1 -0.000046893 0.000104968 0.000164747 14 1 -0.000046883 -0.000105036 0.000164731 15 16 0.001293056 0.000000029 0.000213582 16 8 0.003703130 0.000000163 0.000291457 17 8 -0.000661924 0.000000394 -0.002731168 18 1 -0.000028919 -0.000037751 0.000211685 19 1 -0.000028925 0.000037690 0.000211715 ------------------------------------------------------------------- Cartesian Forces: Max 0.003703130 RMS 0.000840913 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003941324 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01136 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696836 0.712540 -0.382599 2 6 0 -0.696789 -0.712471 -0.382807 3 6 0 -1.866613 -1.413322 -0.115160 4 6 0 -3.035915 -0.697440 0.188312 5 6 0 -3.035962 0.697188 0.188510 6 6 0 -1.866708 1.413235 -0.114754 7 6 0 0.663519 1.316853 -0.515433 8 6 0 0.663605 -1.316656 -0.515826 9 1 0 -1.873395 -2.501436 -0.110850 10 1 0 -3.946725 -1.241592 0.436045 11 1 0 -3.946809 1.241208 0.436397 12 1 0 -1.873563 2.501347 -0.110131 13 1 0 0.911035 1.579321 -1.561077 14 1 0 0.911134 -1.578793 -1.561550 15 16 0 1.680536 0.000034 0.138649 16 8 0 1.579292 -0.000186 1.580389 17 8 0 2.990032 0.000168 -0.468679 18 1 0 0.763627 2.269399 0.036548 19 1 0 0.763777 -2.269361 0.035868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425010 0.000000 3 C 2.441145 1.389717 0.000000 4 C 2.790210 2.407885 1.404225 0.000000 5 C 2.407885 2.790210 2.431840 1.394629 0.000000 6 C 1.389717 2.441145 2.826557 2.431840 1.404225 7 C 1.494458 2.446668 3.743747 4.270649 3.816501 8 C 2.446668 1.494458 2.563568 3.816502 4.270650 9 H 3.433333 2.158416 1.088144 2.166876 3.416486 10 H 3.879508 3.393017 2.158746 1.089517 2.156300 11 H 3.393017 3.879508 3.417303 2.156300 1.089517 12 H 2.158416 3.433333 3.914679 3.416486 2.166876 13 H 2.173792 3.037389 4.331503 4.880821 4.406586 14 H 3.037384 2.173791 3.136129 4.406586 4.880817 15 S 2.535994 2.535993 3.826782 4.768003 4.768005 16 O 3.089023 3.089019 4.092200 4.870748 4.870753 17 O 3.756046 3.756046 5.070496 6.101666 6.101667 18 H 2.175419 3.346673 4.528091 4.823037 4.114829 19 H 3.346676 2.175420 2.770301 4.114831 4.823042 6 7 8 9 10 6 C 0.000000 7 C 2.563568 0.000000 8 C 3.743747 2.633508 0.000000 9 H 3.914679 4.602059 2.829148 0.000000 10 H 3.417303 5.357733 4.708166 2.486965 0.000000 11 H 2.158746 4.708166 5.357734 4.313456 2.482800 12 H 1.088144 2.829149 4.602060 5.002783 4.313456 13 H 3.136126 1.106131 3.088763 5.148669 5.961869 14 H 4.331496 3.088760 1.106131 3.272523 5.263353 15 S 3.826786 1.787781 1.787780 4.353163 5.770281 16 O 4.092210 2.639261 2.639260 4.586675 5.778190 17 O 5.070498 2.673669 2.673670 5.480784 7.104864 18 H 2.770302 1.105463 3.629726 5.453116 5.888469 19 H 4.528096 3.629727 1.105463 2.651427 4.837900 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 5.263352 3.272516 0.000000 14 H 5.961863 5.148661 3.158114 0.000000 15 S 5.770285 4.353169 2.444453 2.444454 0.000000 16 O 5.778198 4.586691 3.579137 3.579137 1.445290 17 O 7.104865 5.480786 2.830069 2.830071 1.443477 18 H 4.837899 2.651431 1.746524 4.169444 2.449728 19 H 5.888475 5.453122 4.169446 1.746524 2.449728 16 17 18 19 16 O 0.000000 17 O 2.487744 0.000000 18 H 2.863524 3.218935 0.000000 19 H 2.863523 3.218935 4.538760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668997 0.7198824 0.6427954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4495347978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928754136015E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.19D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217566 -0.000003518 0.001134619 2 6 -0.000217582 0.000003136 0.001134599 3 6 -0.000514648 0.000043201 -0.000138421 4 6 -0.000894075 -0.000011340 -0.001635446 5 6 -0.000894031 0.000011767 -0.001635337 6 6 -0.000514584 -0.000043205 -0.000138283 7 6 -0.000238800 0.000156606 0.001609774 8 6 -0.000238793 -0.000157145 0.001609822 9 1 -0.000042705 0.000003646 -0.000012389 10 1 -0.000088622 0.000004501 -0.000243626 11 1 -0.000088616 -0.000004433 -0.000243609 12 1 -0.000042695 -0.000003645 -0.000012368 13 1 -0.000044670 0.000102958 0.000162903 14 1 -0.000044660 -0.000103023 0.000162886 15 16 0.001229718 0.000000025 0.000216911 16 8 0.003600711 0.000000161 0.000257772 17 8 -0.000691082 0.000000369 -0.002644647 18 1 -0.000028647 -0.000038428 0.000207405 19 1 -0.000028653 0.000038368 0.000207434 ------------------------------------------------------------------- Cartesian Forces: Max 0.003600711 RMS 0.000815476 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004073216 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25566 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698083 0.712454 -0.375501 2 6 0 -0.698036 -0.712388 -0.375710 3 6 0 -1.869785 -1.413179 -0.116072 4 6 0 -3.041539 -0.697443 0.178040 5 6 0 -3.041586 0.697194 0.178239 6 6 0 -1.869880 1.413093 -0.115665 7 6 0 0.661965 1.317815 -0.505246 8 6 0 0.662051 -1.317621 -0.505639 9 1 0 -1.876556 -2.501304 -0.111817 10 1 0 -3.954368 -1.241634 0.418121 11 1 0 -3.954452 1.241254 0.418474 12 1 0 -1.876723 2.501215 -0.111097 13 1 0 0.907871 1.587318 -1.549621 14 1 0 0.907972 -1.586794 -1.550095 15 16 0 1.683338 0.000034 0.139131 16 8 0 1.596297 -0.000185 1.581768 17 8 0 2.986859 0.000170 -0.481258 18 1 0 0.761481 2.267174 0.052566 19 1 0 0.761631 -2.267142 0.051888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424842 0.000000 3 C 2.441006 1.389790 0.000000 4 C 2.790341 2.408083 1.404203 0.000000 5 C 2.408083 2.790341 2.431750 1.394637 0.000000 6 C 1.389790 2.441006 2.826272 2.431750 1.404203 7 C 1.494331 2.447061 3.744268 4.271310 3.816885 8 C 2.447061 1.494331 2.563413 3.816885 4.271310 9 H 3.433157 2.158418 1.088154 2.166821 3.416403 10 H 3.879651 3.393223 2.158767 1.089514 2.156332 11 H 3.393223 3.879651 3.417249 2.156332 1.089514 12 H 2.158418 3.433157 3.914404 3.416403 2.166821 13 H 2.173254 3.040667 4.332831 4.878810 4.401821 14 H 3.040662 2.173253 3.130894 4.401821 4.878806 15 S 2.538416 2.538415 3.832360 4.776238 4.776240 16 O 3.098861 3.098857 4.110102 4.895523 4.895527 17 O 3.754642 3.754642 5.071283 6.104336 6.104337 18 H 2.175023 3.345356 4.527362 4.823657 4.116304 19 H 3.345358 2.175023 2.771609 4.116305 4.823661 6 7 8 9 10 6 C 0.000000 7 C 2.563413 0.000000 8 C 3.744269 2.635436 0.000000 9 H 3.914404 4.602667 2.828555 0.000000 10 H 3.417249 5.358537 4.708549 2.486947 0.000000 11 H 2.158767 4.708548 5.358538 4.313421 2.482888 12 H 1.088154 2.828555 4.602667 5.002519 4.313421 13 H 3.130892 1.106264 3.096610 5.151421 5.959559 14 H 4.332825 3.096608 1.106264 3.264746 5.256935 15 S 3.832364 1.787449 1.787448 4.358040 5.779560 16 O 4.110111 2.639267 2.639265 4.602666 5.805614 17 O 5.071284 2.672433 2.672434 5.481484 7.108558 18 H 2.771609 1.105595 3.629358 5.452031 5.889364 19 H 4.527366 3.629359 1.105595 2.653613 4.840087 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 5.256933 3.264740 0.000000 14 H 5.959554 5.151414 3.174112 0.000000 15 S 5.779562 4.358045 2.443911 2.443911 0.000000 16 O 5.805622 4.602680 3.577665 3.577665 1.445260 17 O 7.108559 5.481485 2.825355 2.825357 1.443624 18 H 4.840086 2.653617 1.746607 4.176488 2.448926 19 H 5.889369 5.452037 4.176490 1.746607 2.448926 16 17 18 19 16 O 0.000000 17 O 2.487919 0.000000 18 H 2.859422 3.221271 0.000000 19 H 2.859421 3.221271 4.534316 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4699168 0.7180538 0.6410063 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3484122482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932871652226E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-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 -0.000212450 -0.000003320 0.001092512 2 6 -0.000212464 0.000002955 0.001092495 3 6 -0.000491802 0.000042340 -0.000141543 4 6 -0.000844001 -0.000011470 -0.001583686 5 6 -0.000843965 0.000011882 -0.001583591 6 6 -0.000491747 -0.000042338 -0.000141420 7 6 -0.000231805 0.000152657 0.001574854 8 6 -0.000231799 -0.000153179 0.001574891 9 1 -0.000040805 0.000003574 -0.000012858 10 1 -0.000082747 0.000004428 -0.000235304 11 1 -0.000082743 -0.000004362 -0.000235289 12 1 -0.000040797 -0.000003574 -0.000012839 13 1 -0.000042584 0.000100910 0.000160999 14 1 -0.000042575 -0.000100971 0.000160982 15 16 0.001168828 0.000000022 0.000218204 16 8 0.003497308 0.000000157 0.000224229 17 8 -0.000717230 0.000000348 -0.002558756 18 1 -0.000028307 -0.000039089 0.000203047 19 1 -0.000028313 0.000039031 0.000203073 ------------------------------------------------------------------- Cartesian Forces: Max 0.003497308 RMS 0.000790382 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004217651 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.49996 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699336 0.712368 -0.368452 2 6 0 -0.699289 -0.712304 -0.368660 3 6 0 -1.872909 -1.413037 -0.117028 4 6 0 -3.047017 -0.697448 0.167781 5 6 0 -3.047063 0.697201 0.167981 6 6 0 -1.873003 1.412951 -0.116620 7 6 0 0.660408 1.318781 -0.494970 8 6 0 0.660493 -1.318590 -0.495363 9 1 0 -1.879669 -2.501172 -0.112845 10 1 0 -3.961786 -1.241674 0.400260 11 1 0 -3.961870 1.241300 0.400615 12 1 0 -1.879835 2.501083 -0.112124 13 1 0 0.904772 1.595416 -1.537982 14 1 0 0.904873 -1.594897 -1.538458 15 16 0 1.686079 0.000034 0.139629 16 8 0 1.613326 -0.000185 1.583030 17 8 0 2.983467 0.000171 -0.493813 18 1 0 0.759300 2.264856 0.068761 19 1 0 0.759449 -2.264828 0.068085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424672 0.000000 3 C 2.440868 1.389867 0.000000 4 C 2.790471 2.408280 1.404177 0.000000 5 C 2.408280 2.790471 2.431660 1.394648 0.000000 6 C 1.389867 2.440868 2.825988 2.431660 1.404177 7 C 1.494204 2.447455 3.744778 4.271933 3.817225 8 C 2.447455 1.494204 2.563238 3.817225 4.271933 9 H 3.432981 2.158422 1.088163 2.166765 3.416322 10 H 3.879791 3.393428 2.158786 1.089510 2.156364 11 H 3.393428 3.879791 3.417194 2.156364 1.089510 12 H 2.158422 3.432981 3.914130 3.416322 2.166765 13 H 2.172726 3.043994 4.334214 4.876831 4.397056 14 H 3.043990 2.172725 3.125638 4.397056 4.876828 15 S 2.540820 2.540819 3.837843 4.784293 4.784295 16 O 3.108764 3.108761 4.127976 4.920152 4.920156 17 O 3.753129 3.753129 5.071836 6.106645 6.106646 18 H 2.174625 3.343995 4.526582 4.824220 4.117741 19 H 3.343997 2.174625 2.772927 4.117743 4.824223 6 7 8 9 10 6 C 0.000000 7 C 2.563238 0.000000 8 C 3.744779 2.637371 0.000000 9 H 3.914130 4.603264 2.827940 0.000000 10 H 3.417194 5.359295 4.708877 2.486930 0.000000 11 H 2.158786 4.708877 5.359296 4.313385 2.482974 12 H 1.088163 2.827940 4.603265 5.002255 4.313385 13 H 3.125635 1.106397 3.104539 5.154237 5.957286 14 H 4.334209 3.104537 1.106397 3.256897 5.250502 15 S 3.837846 1.787123 1.787123 4.362835 5.788622 16 O 4.127984 2.639282 2.639280 4.618651 5.832848 17 O 5.071836 2.671205 2.671206 5.481966 7.111828 18 H 2.772928 1.105727 3.628924 5.450886 5.890187 19 H 4.526586 3.628924 1.105727 2.655850 4.842236 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 5.250500 3.256891 0.000000 14 H 5.957281 5.154230 3.190314 0.000000 15 S 5.788624 4.362839 2.443371 2.443371 0.000000 16 O 5.832854 4.618664 3.576130 3.576129 1.445234 17 O 7.111829 5.481967 2.820651 2.820652 1.443768 18 H 4.842235 2.655854 1.746693 4.183544 2.448134 19 H 5.890192 5.450891 4.183546 1.746693 2.448134 16 17 18 19 16 O 0.000000 17 O 2.488085 0.000000 18 H 2.855307 3.223695 0.000000 19 H 2.855306 3.223695 4.529684 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4728251 0.7162656 0.6392591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2492612691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936863690142E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-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 -0.000207043 -0.000003102 0.001052031 2 6 -0.000207054 0.000002756 0.001052012 3 6 -0.000469364 0.000041484 -0.000143569 4 6 -0.000795953 -0.000011601 -0.001533171 5 6 -0.000795921 0.000012000 -0.001533082 6 6 -0.000469317 -0.000041482 -0.000143459 7 6 -0.000224734 0.000148707 0.001539620 8 6 -0.000224727 -0.000149209 0.001539647 9 1 -0.000038924 0.000003504 -0.000013175 10 1 -0.000077137 0.000004363 -0.000227252 11 1 -0.000077133 -0.000004300 -0.000227238 12 1 -0.000038917 -0.000003503 -0.000013157 13 1 -0.000040618 0.000098801 0.000159029 14 1 -0.000040609 -0.000098861 0.000159011 15 16 0.001110272 0.000000017 0.000217948 16 8 0.003393529 0.000000155 0.000191168 17 8 -0.000740522 0.000000329 -0.002473585 18 1 -0.000027911 -0.000039728 0.000198599 19 1 -0.000027917 0.000039671 0.000198624 ------------------------------------------------------------------- Cartesian Forces: Max 0.003393529 RMS 0.000765649 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004374159 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74427 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700593 0.712281 -0.361446 2 6 0 -0.700546 -0.712219 -0.361655 3 6 0 -1.875982 -1.412896 -0.118024 4 6 0 -3.052349 -0.697453 0.157535 5 6 0 -3.052396 0.697209 0.157735 6 6 0 -1.876076 1.412809 -0.117616 7 6 0 0.658849 1.319749 -0.484608 8 6 0 0.658934 -1.319562 -0.485000 9 1 0 -1.882731 -2.501040 -0.113927 10 1 0 -3.968982 -1.241714 0.382459 11 1 0 -3.969065 1.241344 0.382814 12 1 0 -1.882896 2.500952 -0.113204 13 1 0 0.901733 1.603615 -1.526161 14 1 0 0.901835 -1.603101 -1.526639 15 16 0 1.688758 0.000034 0.140140 16 8 0 1.630371 -0.000184 1.584171 17 8 0 2.979858 0.000173 -0.506341 18 1 0 0.757086 2.262442 0.085132 19 1 0 0.757235 -2.262419 0.084458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.440732 1.389947 0.000000 4 C 2.790601 2.408476 1.404148 0.000000 5 C 2.408476 2.790601 2.431570 1.394662 0.000000 6 C 1.389947 2.440732 2.825705 2.431570 1.404148 7 C 1.494077 2.447849 3.745277 4.272522 3.817525 8 C 2.447849 1.494077 2.563042 3.817525 4.272522 9 H 3.432805 2.158427 1.088173 2.166708 3.416243 10 H 3.879930 3.393632 2.158804 1.089507 2.156398 11 H 3.393632 3.879930 3.417137 2.156398 1.089507 12 H 2.158427 3.432805 3.913857 3.416243 2.166708 13 H 2.172208 3.047370 4.335654 4.874886 4.392290 14 H 3.047367 2.172207 3.120359 4.392290 4.874883 15 S 2.543203 2.543202 3.843227 4.792170 4.792171 16 O 3.118721 3.118718 4.145809 4.944628 4.944631 17 O 3.751508 3.751508 5.072153 6.108596 6.108596 18 H 2.174226 3.342591 4.525751 4.824730 4.119147 19 H 3.342593 2.174226 2.774260 4.119149 4.824733 6 7 8 9 10 6 C 0.000000 7 C 2.563042 0.000000 8 C 3.745277 2.639311 0.000000 9 H 3.913857 4.603853 2.827304 0.000000 10 H 3.417137 5.360010 4.709156 2.486915 0.000000 11 H 2.158804 4.709156 5.360011 4.313349 2.483059 12 H 1.088173 2.827304 4.603853 5.001992 4.313349 13 H 3.120357 1.106529 3.112545 5.157115 5.955048 14 H 4.335649 3.112543 1.106529 3.248978 5.244055 15 S 3.843230 1.786805 1.786805 4.367546 5.797472 16 O 4.145816 2.639303 2.639302 4.634619 5.859885 17 O 5.072154 2.669989 2.669989 5.482228 7.114677 18 H 2.774261 1.105859 3.628421 5.449680 5.890945 19 H 4.525755 3.628421 1.105859 2.658141 4.844354 11 12 13 14 15 11 H 0.000000 12 H 2.486914 0.000000 13 H 5.244054 3.248972 0.000000 14 H 5.955044 5.157109 3.206717 0.000000 15 S 5.797474 4.367550 2.442834 2.442835 0.000000 16 O 5.859891 4.634631 3.574527 3.574527 1.445211 17 O 7.114677 5.482229 2.815966 2.815967 1.443910 18 H 4.844353 2.658144 1.746780 4.190606 2.447351 19 H 5.890949 5.449684 4.190607 1.746780 2.447351 16 17 18 19 16 O 0.000000 17 O 2.488244 0.000000 18 H 2.851178 3.226208 0.000000 19 H 2.851177 3.226208 4.524860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756291 0.7145178 0.6375534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1521157167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940732182510E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201488 -0.000002751 0.001012994 2 6 -0.000201498 0.000002420 0.001012979 3 6 -0.000447266 0.000040638 -0.000144737 4 6 -0.000749911 -0.000011620 -0.001483752 5 6 -0.000749885 0.000012007 -0.001483674 6 6 -0.000447226 -0.000040632 -0.000144638 7 6 -0.000217621 0.000144698 0.001504093 8 6 -0.000217615 -0.000145186 0.001504114 9 1 -0.000037072 0.000003435 -0.000013371 10 1 -0.000071777 0.000004305 -0.000219438 11 1 -0.000071774 -0.000004244 -0.000219426 12 1 -0.000037066 -0.000003434 -0.000013356 13 1 -0.000038758 0.000096630 0.000156992 14 1 -0.000038750 -0.000096687 0.000156973 15 16 0.001053947 0.000000015 0.000216496 16 8 0.003289815 0.000000150 0.000158827 17 8 -0.000761113 0.000000312 -0.002389222 18 1 -0.000027469 -0.000040342 0.000194061 19 1 -0.000027474 0.000040286 0.000194084 ------------------------------------------------------------------- Cartesian Forces: Max 0.003289815 RMS 0.000741291 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004542963 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.98857 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701852 0.712193 -0.354482 2 6 0 -0.701805 -0.712134 -0.354690 3 6 0 -1.879003 -1.412755 -0.119058 4 6 0 -3.057539 -0.697460 0.147298 5 6 0 -3.057585 0.697219 0.147499 6 6 0 -1.879096 1.412669 -0.118649 7 6 0 0.657288 1.320720 -0.474159 8 6 0 0.657374 -1.320536 -0.474551 9 1 0 -1.885739 -2.500909 -0.115056 10 1 0 -3.975959 -1.241754 0.364710 11 1 0 -3.976042 1.241388 0.365066 12 1 0 -1.885904 2.500821 -0.114331 13 1 0 0.898753 1.611913 -1.514158 14 1 0 0.898856 -1.611403 -1.514638 15 16 0 1.691378 0.000034 0.140663 16 8 0 1.647425 -0.000183 1.585186 17 8 0 2.976033 0.000175 -0.518838 18 1 0 0.754841 2.259929 0.101675 19 1 0 0.754990 -2.259911 0.101002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424327 0.000000 3 C 2.440597 1.390031 0.000000 4 C 2.790729 2.408669 1.404115 0.000000 5 C 2.408669 2.790729 2.431481 1.394679 0.000000 6 C 1.390031 2.440597 2.825424 2.431481 1.404115 7 C 1.493951 2.448245 3.745765 4.273079 3.817787 8 C 2.448245 1.493951 2.562828 3.817787 4.273079 9 H 3.432629 2.158435 1.088182 2.166650 3.416165 10 H 3.880067 3.393835 2.158819 1.089504 2.156433 11 H 3.393835 3.880067 3.417078 2.156433 1.089504 12 H 2.158435 3.432629 3.913585 3.416165 2.166650 13 H 2.171700 3.050794 4.337147 4.872975 4.387526 14 H 3.050791 2.171699 3.115061 4.387525 4.872972 15 S 2.545563 2.545562 3.848513 4.799870 4.799871 16 O 3.128721 3.128718 4.163592 4.968944 4.968947 17 O 3.749776 3.749776 5.072235 6.110190 6.110190 18 H 2.173826 3.341144 4.524872 4.825191 4.120529 19 H 3.341146 2.173826 2.775611 4.120530 4.825194 6 7 8 9 10 6 C 0.000000 7 C 2.562828 0.000000 8 C 3.745765 2.641256 0.000000 9 H 3.913585 4.604432 2.826648 0.000000 10 H 3.417079 5.360686 4.709389 2.486900 0.000000 11 H 2.158819 4.709389 5.360687 4.313314 2.483142 12 H 1.088182 2.826649 4.604432 5.001730 4.313314 13 H 3.115059 1.106660 3.120625 5.160057 5.952846 14 H 4.337143 3.120624 1.106660 3.240990 5.237596 15 S 3.848515 1.786493 1.786493 4.372170 5.806113 16 O 4.163599 2.639329 2.639327 4.650559 5.886723 17 O 5.072235 2.668785 2.668785 5.482270 7.117108 18 H 2.775611 1.105990 3.627846 5.448414 5.891641 19 H 4.524875 3.627846 1.105990 2.660490 4.846449 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 5.237595 3.240985 0.000000 14 H 5.952842 5.160051 3.223316 0.000000 15 S 5.806115 4.372174 2.442302 2.442302 0.000000 16 O 5.886729 4.650569 3.572855 3.572855 1.445191 17 O 7.117109 5.482270 2.811308 2.811310 1.444049 18 H 4.846448 2.660493 1.746869 4.197668 2.446578 19 H 5.891645 5.448417 4.197669 1.746869 2.446578 16 17 18 19 16 O 0.000000 17 O 2.488395 0.000000 18 H 2.847036 3.228810 0.000000 19 H 2.847036 3.228811 4.519839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783325 0.7128104 0.6358886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0569995434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000329 0.000000 0.000228 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944479062052E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-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 -0.000195774 -0.000002397 0.000975232 2 6 -0.000195782 0.000002082 0.000975220 3 6 -0.000425696 0.000039798 -0.000145170 4 6 -0.000705727 -0.000011657 -0.001435363 5 6 -0.000705704 0.000012032 -0.001435294 6 6 -0.000425663 -0.000039790 -0.000145083 7 6 -0.000210503 0.000140629 0.001468320 8 6 -0.000210497 -0.000141101 0.001468334 9 1 -0.000035255 0.000003367 -0.000013469 10 1 -0.000066655 0.000004253 -0.000211835 11 1 -0.000066653 -0.000004194 -0.000211824 12 1 -0.000035250 -0.000003366 -0.000013455 13 1 -0.000036992 0.000094389 0.000154889 14 1 -0.000036983 -0.000094444 0.000154870 15 16 0.000999765 0.000000010 0.000214110 16 8 0.003186493 0.000000147 0.000127391 17 8 -0.000779142 0.000000297 -0.002305764 18 1 -0.000026987 -0.000040925 0.000189435 19 1 -0.000026993 0.000040870 0.000189457 ------------------------------------------------------------------- Cartesian Forces: Max 0.003186493 RMS 0.000717318 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004724482 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23287 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703112 0.712105 -0.347556 2 6 0 -0.703066 -0.712048 -0.347765 3 6 0 -1.881970 -1.412615 -0.120126 4 6 0 -3.062586 -0.697468 0.137071 5 6 0 -3.062632 0.697229 0.137273 6 6 0 -1.882063 1.412529 -0.119716 7 6 0 0.655728 1.321692 -0.463626 8 6 0 0.655814 -1.321512 -0.464018 9 1 0 -1.888691 -2.500779 -0.116227 10 1 0 -3.982722 -1.241792 0.347011 11 1 0 -3.982804 1.241431 0.347368 12 1 0 -1.888856 2.500691 -0.115501 13 1 0 0.895828 1.620305 -1.501974 14 1 0 0.895932 -1.619800 -1.502456 15 16 0 1.693938 0.000034 0.141195 16 8 0 1.664484 -0.000182 1.586071 17 8 0 2.971993 0.000176 -0.531300 18 1 0 0.752568 2.257315 0.118384 19 1 0 0.752716 -2.257301 0.117713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424153 0.000000 3 C 2.440465 1.390118 0.000000 4 C 2.790856 2.408861 1.404080 0.000000 5 C 2.408861 2.790856 2.431391 1.394698 0.000000 6 C 1.390118 2.440465 2.825144 2.431391 1.404080 7 C 1.493825 2.448641 3.746243 4.273605 3.818014 8 C 2.448641 1.493825 2.562598 3.818014 4.273605 9 H 3.432454 2.158443 1.088192 2.166591 3.416088 10 H 3.880203 3.394037 2.158832 1.089501 2.156469 11 H 3.394037 3.880203 3.417019 2.156469 1.089501 12 H 2.158443 3.432454 3.913315 3.416088 2.166591 13 H 2.171202 3.054265 4.338695 4.871097 4.382762 14 H 3.054262 2.171202 3.109743 4.382762 4.871094 15 S 2.547896 2.547895 3.853697 4.807395 4.807396 16 O 3.138755 3.138752 4.181317 4.993095 4.993098 17 O 3.747933 3.747933 5.072080 6.111429 6.111429 18 H 2.173425 3.339652 4.523943 4.825608 4.121890 19 H 3.339654 2.173426 2.776983 4.121891 4.825611 6 7 8 9 10 6 C 0.000000 7 C 2.562598 0.000000 8 C 3.746243 2.643203 0.000000 9 H 3.913315 4.605002 2.825976 0.000000 10 H 3.417019 5.361324 4.709579 2.486886 0.000000 11 H 2.158832 4.709579 5.361324 4.313278 2.483223 12 H 1.088192 2.825976 4.605002 5.001470 4.313278 13 H 3.109741 1.106790 3.128777 5.163060 5.950680 14 H 4.338691 3.128776 1.106790 3.232937 5.231126 15 S 3.853699 1.786188 1.786188 4.376707 5.814547 16 O 4.181323 2.639356 2.639354 4.666461 5.913357 17 O 5.072080 2.667596 2.667596 5.482090 7.119126 18 H 2.776983 1.106121 3.627196 5.447086 5.892282 19 H 4.523946 3.627196 1.106121 2.662902 4.848527 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 5.231125 3.232933 0.000000 14 H 5.950677 5.163055 3.240105 0.000000 15 S 5.814548 4.376710 2.441775 2.441775 0.000000 16 O 5.913362 4.666470 3.571111 3.571110 1.445176 17 O 7.119127 5.482090 2.806686 2.806687 1.444186 18 H 4.848526 2.662904 1.746959 4.204723 2.445815 19 H 5.892285 5.447090 4.204724 1.746959 2.445815 16 17 18 19 16 O 0.000000 17 O 2.488541 0.000000 18 H 2.842883 3.231502 0.000000 19 H 2.842883 3.231503 4.514616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809386 0.7111433 0.6342645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9639305463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948106263775E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189978 -0.000001992 0.000938635 2 6 -0.000189986 0.000001689 0.000938621 3 6 -0.000404617 0.000038965 -0.000145018 4 6 -0.000663363 -0.000011644 -0.001387917 5 6 -0.000663344 0.000012007 -0.001387853 6 6 -0.000404588 -0.000038954 -0.000144941 7 6 -0.000203402 0.000136498 0.001432335 8 6 -0.000203396 -0.000136954 0.001432343 9 1 -0.000033480 0.000003300 -0.000013490 10 1 -0.000061763 0.000004205 -0.000204427 11 1 -0.000061760 -0.000004148 -0.000204418 12 1 -0.000033476 -0.000003299 -0.000013478 13 1 -0.000035313 0.000092084 0.000152722 14 1 -0.000035306 -0.000092137 0.000152702 15 16 0.000947630 0.000000010 0.000211037 16 8 0.003083807 0.000000142 0.000096989 17 8 -0.000794711 0.000000283 -0.002223320 18 1 -0.000026474 -0.000041476 0.000184729 19 1 -0.000026479 0.000041422 0.000184749 ------------------------------------------------------------------- Cartesian Forces: Max 0.003083807 RMS 0.000693737 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004918228 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.47717 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704372 0.712017 -0.340668 2 6 0 -0.704326 -0.711962 -0.340876 3 6 0 -1.884881 -1.412476 -0.121226 4 6 0 -3.067491 -0.697477 0.126853 5 6 0 -3.067537 0.697241 0.127055 6 6 0 -1.884974 1.412390 -0.120815 7 6 0 0.654167 1.322664 -0.453010 8 6 0 0.654254 -1.322487 -0.453403 9 1 0 -1.891587 -2.500650 -0.117436 10 1 0 -3.989271 -1.241829 0.329358 11 1 0 -3.989354 1.241473 0.329716 12 1 0 -1.891752 2.500562 -0.116709 13 1 0 0.892958 1.628790 -1.489610 14 1 0 0.893062 -1.628289 -1.490093 15 16 0 1.696438 0.000034 0.141736 16 8 0 1.681543 -0.000182 1.586823 17 8 0 2.967738 0.000178 -0.543724 18 1 0 0.750269 2.254597 0.135258 19 1 0 0.750417 -2.254589 0.134588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423979 0.000000 3 C 2.440334 1.390208 0.000000 4 C 2.790982 2.409052 1.404041 0.000000 5 C 2.409052 2.790982 2.431301 1.394719 0.000000 6 C 1.390208 2.440334 2.824867 2.431301 1.404041 7 C 1.493701 2.449037 3.746711 4.274103 3.818208 8 C 2.449037 1.493701 2.562351 3.818209 4.274103 9 H 3.432279 2.158453 1.088201 2.166531 3.416013 10 H 3.880337 3.394236 2.158843 1.089498 2.156505 11 H 3.394236 3.880337 3.416958 2.156505 1.089498 12 H 2.158453 3.432279 3.913047 3.416013 2.166531 13 H 2.170715 3.057781 4.340296 4.869253 4.378003 14 H 3.057778 2.170715 3.104407 4.378003 4.869251 15 S 2.550201 2.550200 3.858780 4.814745 4.814746 16 O 3.148815 3.148813 4.198975 5.017076 5.017079 17 O 3.745977 3.745977 5.071688 6.112315 6.112315 18 H 2.173025 3.338116 4.522967 4.825982 4.123235 19 H 3.338118 2.173026 2.778379 4.123236 4.825985 6 7 8 9 10 6 C 0.000000 7 C 2.562351 0.000000 8 C 3.746711 2.645151 0.000000 9 H 3.913047 4.605563 2.825287 0.000000 10 H 3.416958 5.361926 4.709729 2.486872 0.000000 11 H 2.158843 4.709728 5.361927 4.313242 2.483303 12 H 1.088201 2.825287 4.605563 5.001212 4.313242 13 H 3.104406 1.106920 3.136996 5.166123 5.948551 14 H 4.340292 3.136994 1.106920 3.224821 5.224647 15 S 3.858782 1.785890 1.785890 4.381155 5.822776 16 O 4.198980 2.639383 2.639382 4.682318 5.939785 17 O 5.071688 2.666423 2.666423 5.481688 7.120733 18 H 2.778379 1.106252 3.626468 5.445698 5.892870 19 H 4.522969 3.626468 1.106252 2.665379 4.850594 11 12 13 14 15 11 H 0.000000 12 H 2.486872 0.000000 13 H 5.224646 3.224818 0.000000 14 H 5.948548 5.166119 3.257079 0.000000 15 S 5.822778 4.381158 2.441253 2.441253 0.000000 16 O 5.939789 4.682326 3.569293 3.569292 1.445163 17 O 7.120733 5.481688 2.802105 2.802106 1.444320 18 H 4.850593 2.665382 1.747051 4.211764 2.445063 19 H 5.892873 5.445701 4.211765 1.747051 2.445063 16 17 18 19 16 O 0.000000 17 O 2.488680 0.000000 18 H 2.838721 3.234284 0.000000 19 H 2.838720 3.234284 4.509186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834503 0.7095163 0.6326806 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8729207691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951615725792E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-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 -0.000184100 -0.000001587 0.000903093 2 6 -0.000184106 0.000001297 0.000903081 3 6 -0.000384116 0.000038140 -0.000144364 4 6 -0.000622724 -0.000011646 -0.001341377 5 6 -0.000622707 0.000011998 -0.001341322 6 6 -0.000384092 -0.000038128 -0.000144299 7 6 -0.000196331 0.000132291 0.001396199 8 6 -0.000196324 -0.000132733 0.001396202 9 1 -0.000031749 0.000003234 -0.000013445 10 1 -0.000057089 0.000004161 -0.000197192 11 1 -0.000057087 -0.000004106 -0.000197185 12 1 -0.000031746 -0.000003233 -0.000013435 13 1 -0.000033713 0.000089717 0.000150498 14 1 -0.000033706 -0.000089768 0.000150478 15 16 0.000897478 0.000000006 0.000207387 16 8 0.002981950 0.000000137 0.000067712 17 8 -0.000807964 0.000000272 -0.002141947 18 1 -0.000025936 -0.000041994 0.000179949 19 1 -0.000025940 0.000041941 0.000179967 ------------------------------------------------------------------- Cartesian Forces: Max 0.002981950 RMS 0.000670554 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005126475 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72148 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705631 0.711929 -0.333815 2 6 0 -0.705585 -0.711876 -0.334024 3 6 0 -1.887736 -1.412339 -0.122356 4 6 0 -3.072256 -0.697487 0.116643 5 6 0 -3.072301 0.697254 0.116845 6 6 0 -1.887829 1.412252 -0.121945 7 6 0 0.652608 1.323636 -0.442314 8 6 0 0.652694 -1.323462 -0.442706 9 1 0 -1.894424 -2.500522 -0.118680 10 1 0 -3.995611 -1.241866 0.311750 11 1 0 -3.995693 1.241515 0.312109 12 1 0 -1.894588 2.500434 -0.117952 13 1 0 0.890140 1.637363 -1.477064 14 1 0 0.890245 -1.636866 -1.477550 15 16 0 1.698879 0.000034 0.142285 16 8 0 1.698596 -0.000181 1.587439 17 8 0 2.963271 0.000179 -0.556107 18 1 0 0.747945 2.251773 0.152291 19 1 0 0.748092 -2.251770 0.151622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423804 0.000000 3 C 2.440205 1.390300 0.000000 4 C 2.791107 2.409240 1.404001 0.000000 5 C 2.409240 2.791107 2.431212 1.394741 0.000000 6 C 1.390300 2.440205 2.824591 2.431212 1.404001 7 C 1.493577 2.449433 3.747169 4.274574 3.818372 8 C 2.449433 1.493577 2.562091 3.818372 4.274574 9 H 3.432106 2.158464 1.088210 2.166471 3.415939 10 H 3.880468 3.394435 2.158853 1.089495 2.156542 11 H 3.394435 3.880468 3.416896 2.156542 1.089495 12 H 2.158464 3.432106 3.912781 3.415939 2.166471 13 H 2.170238 3.061340 4.341948 4.867444 4.373248 14 H 3.061338 2.170238 3.099055 4.373248 4.867442 15 S 2.552477 2.552476 3.863760 4.821921 4.821922 16 O 3.158897 3.158895 4.216559 5.040883 5.040886 17 O 3.743908 3.743908 5.071057 6.112849 6.112849 18 H 2.172626 3.336535 4.521942 4.826317 4.124569 19 H 3.336536 2.172626 2.779802 4.124570 4.826320 6 7 8 9 10 6 C 0.000000 7 C 2.562091 0.000000 8 C 3.747170 2.647098 0.000000 9 H 3.912781 4.606115 2.824584 0.000000 10 H 3.416896 5.362495 4.709841 2.486860 0.000000 11 H 2.158853 4.709841 5.362496 4.313207 2.483381 12 H 1.088210 2.824584 4.606115 5.000956 4.313207 13 H 3.099054 1.107048 3.145277 5.169246 5.946460 14 H 4.341945 3.145276 1.107048 3.216646 5.218162 15 S 3.863762 1.785598 1.785598 4.385512 5.830802 16 O 4.216564 2.639409 2.639408 4.698121 5.966001 17 O 5.071057 2.665268 2.665268 5.481063 7.121931 18 H 2.779803 1.106382 3.625659 5.444249 5.893408 19 H 4.521944 3.625659 1.106382 2.667927 4.852656 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 5.218161 3.216643 0.000000 14 H 5.946457 5.169242 3.274230 0.000000 15 S 5.830804 4.385514 2.440737 2.440737 0.000000 16 O 5.966004 4.698129 3.567399 3.567398 1.445155 17 O 7.121931 5.481063 2.797572 2.797573 1.444451 18 H 4.852655 2.667929 1.747145 4.218785 2.444321 19 H 5.893411 5.444252 4.218786 1.747145 2.444321 16 17 18 19 16 O 0.000000 17 O 2.488813 0.000000 18 H 2.834552 3.237155 0.000000 19 H 2.834552 3.237155 4.503543 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858702 0.7079293 0.6311367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7839807886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.955009390415E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-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 -0.000178147 -0.000001224 0.000868534 2 6 -0.000178154 0.000000947 0.000868524 3 6 -0.000364245 0.000037324 -0.000143288 4 6 -0.000583731 -0.000011690 -0.001295700 5 6 -0.000583718 0.000012031 -0.001295649 6 6 -0.000364224 -0.000037310 -0.000143230 7 6 -0.000189316 0.000128043 0.001359948 8 6 -0.000189310 -0.000128471 0.001359946 9 1 -0.000030065 0.000003168 -0.000013350 10 1 -0.000052627 0.000004119 -0.000190126 11 1 -0.000052625 -0.000004065 -0.000190118 12 1 -0.000030062 -0.000003167 -0.000013341 13 1 -0.000032184 0.000087288 0.000148217 14 1 -0.000032177 -0.000087340 0.000148198 15 16 0.000849251 0.000000005 0.000203300 16 8 0.002881068 0.000000134 0.000039650 17 8 -0.000818979 0.000000258 -0.002061739 18 1 -0.000025375 -0.000042475 0.000175102 19 1 -0.000025379 0.000042425 0.000175122 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881068 RMS 0.000647774 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005348336 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96578 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706888 0.711840 -0.326996 2 6 0 -0.706841 -0.711789 -0.327205 3 6 0 -1.890534 -1.412202 -0.123514 4 6 0 -3.076880 -0.697498 0.106442 5 6 0 -3.076926 0.697267 0.106644 6 6 0 -1.890626 1.412116 -0.123103 7 6 0 0.651050 1.324606 -0.431537 8 6 0 0.651136 -1.324436 -0.431929 9 1 0 -1.897201 -2.500395 -0.119956 10 1 0 -4.001743 -1.241902 0.294185 11 1 0 -4.001825 1.241555 0.294545 12 1 0 -1.897365 2.500307 -0.119227 13 1 0 0.887373 1.646022 -1.464338 14 1 0 0.887479 -1.645529 -1.464826 15 16 0 1.701261 0.000034 0.142840 16 8 0 1.715641 -0.000180 1.587917 17 8 0 2.958592 0.000181 -0.568445 18 1 0 0.745597 2.248841 0.169479 19 1 0 0.745744 -2.248843 0.168812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423630 0.000000 3 C 2.440078 1.390394 0.000000 4 C 2.791230 2.409426 1.403958 0.000000 5 C 2.409426 2.791230 2.431124 1.394766 0.000000 6 C 1.390394 2.440078 2.824318 2.431124 1.403958 7 C 1.493454 2.449828 3.747618 4.275019 3.818507 8 C 2.449828 1.493454 2.561817 3.818507 4.275019 9 H 3.431934 2.158476 1.088219 2.166410 3.415866 10 H 3.880598 3.394631 2.158861 1.089493 2.156580 11 H 3.394631 3.880599 3.416834 2.156580 1.089493 12 H 2.158476 3.431934 3.912518 3.415866 2.166410 13 H 2.169772 3.064942 4.343652 4.865670 4.368500 14 H 3.064940 2.169772 3.093689 4.368499 4.865668 15 S 2.554720 2.554720 3.868636 4.828924 4.828925 16 O 3.168992 3.168991 4.234064 5.064512 5.064514 17 O 3.741724 3.741724 5.070188 6.113031 6.113031 18 H 2.172227 3.334907 4.520870 4.826616 4.125895 19 H 3.334908 2.172227 2.781256 4.125896 4.826618 6 7 8 9 10 6 C 0.000000 7 C 2.561817 0.000000 8 C 3.747618 2.649041 0.000000 9 H 3.912518 4.606658 2.823868 0.000000 10 H 3.416834 5.363032 4.709919 2.486848 0.000000 11 H 2.158861 4.709919 5.363033 4.313171 2.483457 12 H 1.088219 2.823868 4.606658 5.000703 4.313171 13 H 3.093688 1.107175 3.153616 5.172426 5.944406 14 H 4.343649 3.153615 1.107175 3.208414 5.211673 15 S 3.868638 1.785313 1.785313 4.389777 5.838627 16 O 4.234068 2.639433 2.639432 4.713866 5.992002 17 O 5.070188 2.664131 2.664132 5.480215 7.122722 18 H 2.781256 1.106512 3.624765 5.442738 5.893901 19 H 4.520872 3.624765 1.106512 2.670548 4.854718 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 5.211672 3.208411 0.000000 14 H 5.944404 5.172423 3.291551 0.000000 15 S 5.838628 4.389779 2.440227 2.440227 0.000000 16 O 5.992006 4.713873 3.565427 3.565427 1.445149 17 O 7.122722 5.480215 2.793092 2.793093 1.444579 18 H 4.854717 2.670550 1.747241 4.225778 2.443591 19 H 5.893904 5.442741 4.225779 1.747241 2.443591 16 17 18 19 16 O 0.000000 17 O 2.488941 0.000000 18 H 2.830380 3.240116 0.000000 19 H 2.830379 3.240116 4.497684 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4882004 0.7063822 0.6296324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6971177127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958289202814E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172229 -0.000000748 0.000834919 2 6 -0.000172234 0.000000483 0.000834910 3 6 -0.000344838 0.000036514 -0.000141890 4 6 -0.000546424 -0.000011624 -0.001250836 5 6 -0.000546412 0.000011955 -0.001250791 6 6 -0.000344820 -0.000036499 -0.000141838 7 6 -0.000182361 0.000123741 0.001323627 8 6 -0.000182355 -0.000124156 0.001323624 9 1 -0.000028430 0.000003104 -0.000013214 10 1 -0.000048369 0.000004079 -0.000183217 11 1 -0.000048368 -0.000004028 -0.000183211 12 1 -0.000028427 -0.000003102 -0.000013206 13 1 -0.000030722 0.000084810 0.000145887 14 1 -0.000030715 -0.000084859 0.000145867 15 16 0.000802884 0.000000003 0.000198864 16 8 0.002781281 0.000000130 0.000012835 17 8 -0.000827862 0.000000248 -0.001982746 18 1 -0.000024797 -0.000042922 0.000170199 19 1 -0.000024802 0.000042873 0.000170216 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781281 RMS 0.000625397 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005585450 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21008 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708141 0.711752 -0.320212 2 6 0 -0.708095 -0.711703 -0.320420 3 6 0 -1.893272 -1.412067 -0.124700 4 6 0 -3.081365 -0.697510 0.096248 5 6 0 -3.081410 0.697282 0.096451 6 6 0 -1.893365 1.411981 -0.124288 7 6 0 0.649494 1.325573 -0.420681 8 6 0 0.649580 -1.325406 -0.421073 9 1 0 -1.899918 -2.500270 -0.121262 10 1 0 -4.007669 -1.241936 0.276663 11 1 0 -4.007750 1.241595 0.277023 12 1 0 -1.900081 2.500182 -0.120532 13 1 0 0.884657 1.654762 -1.451432 14 1 0 0.884764 -1.654274 -1.451922 15 16 0 1.703584 0.000034 0.143400 16 8 0 1.732672 -0.000179 1.588255 17 8 0 2.953701 0.000182 -0.580737 18 1 0 0.743227 2.245798 0.186818 19 1 0 0.743374 -2.245805 0.186153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423456 0.000000 3 C 2.439953 1.390490 0.000000 4 C 2.791352 2.409611 1.403914 0.000000 5 C 2.409611 2.791352 2.431036 1.394792 0.000000 6 C 1.390490 2.439953 2.824049 2.431036 1.403914 7 C 1.493333 2.450223 3.748058 4.275440 3.818615 8 C 2.450223 1.493333 2.561532 3.818615 4.275440 9 H 3.431763 2.158489 1.088228 2.166349 3.415795 10 H 3.880727 3.394826 2.158868 1.089490 2.156617 11 H 3.394826 3.880727 3.416771 2.156617 1.089490 12 H 2.158489 3.431763 3.912257 3.415795 2.166349 13 H 2.169317 3.068584 4.345406 4.863931 4.363760 14 H 3.068582 2.169316 3.088311 4.363760 4.863930 15 S 2.556931 2.556931 3.873407 4.835755 4.835755 16 O 3.179098 3.179096 4.251484 5.087957 5.087959 17 O 3.739424 3.739425 5.069080 6.112864 6.112864 18 H 2.171830 3.333233 4.519751 4.826879 4.127217 19 H 3.333234 2.171830 2.782742 4.127218 4.826881 6 7 8 9 10 6 C 0.000000 7 C 2.561532 0.000000 8 C 3.748058 2.650979 0.000000 9 H 3.912257 4.607192 2.823142 0.000000 10 H 3.416771 5.363539 4.709965 2.486837 0.000000 11 H 2.158868 4.709965 5.363540 4.313135 2.483531 12 H 1.088228 2.823142 4.607193 5.000452 4.313135 13 H 3.088310 1.107301 3.162009 5.175664 5.942392 14 H 4.345403 3.162009 1.107301 3.200127 5.205182 15 S 3.873408 1.785034 1.785034 4.393949 5.846251 16 O 4.251487 2.639454 2.639453 4.729546 6.017786 17 O 5.069080 2.663015 2.663016 5.479142 7.123108 18 H 2.782742 1.106641 3.623782 5.441165 5.894351 19 H 4.519753 3.623783 1.106641 2.673247 4.856784 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 5.205182 3.200125 0.000000 14 H 5.942390 5.175661 3.309037 0.000000 15 S 5.846252 4.393951 2.439724 2.439724 0.000000 16 O 6.017789 4.729552 3.563377 3.563377 1.445147 17 O 7.123108 5.479142 2.788671 2.788672 1.444703 18 H 4.856783 2.673248 1.747338 4.232737 2.442872 19 H 5.894353 5.441168 4.232738 1.747338 2.442872 16 17 18 19 16 O 0.000000 17 O 2.489064 0.000000 18 H 2.826206 3.243166 0.000000 19 H 2.826205 3.243166 4.491603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904433 0.7048749 0.6281675 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6123379189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961457110420E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-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 -0.000166285 -0.000000299 0.000802190 2 6 -0.000166290 0.000000044 0.000802179 3 6 -0.000326055 0.000035715 -0.000140186 4 6 -0.000510676 -0.000011584 -0.001206789 5 6 -0.000510666 0.000011904 -0.001206747 6 6 -0.000326040 -0.000035697 -0.000140141 7 6 -0.000175479 0.000119406 0.001287278 8 6 -0.000175473 -0.000119808 0.001287272 9 1 -0.000026845 0.000003040 -0.000013044 10 1 -0.000044309 0.000004041 -0.000176458 11 1 -0.000044308 -0.000003991 -0.000176453 12 1 -0.000026843 -0.000003038 -0.000013036 13 1 -0.000029323 0.000082282 0.000143508 14 1 -0.000029316 -0.000082329 0.000143489 15 16 0.000758329 0.000000001 0.000194152 16 8 0.002682687 0.000000126 -0.000012690 17 8 -0.000834695 0.000000237 -0.001905029 18 1 -0.000024204 -0.000043331 0.000165244 19 1 -0.000024209 0.000043283 0.000165261 ------------------------------------------------------------------- Cartesian Forces: Max 0.002682687 RMS 0.000603428 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005838501 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45439 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709390 0.711664 -0.313460 2 6 0 -0.709344 -0.711618 -0.313669 3 6 0 -1.895951 -1.411934 -0.125912 4 6 0 -3.085710 -0.697523 0.086064 5 6 0 -3.085756 0.697297 0.086267 6 6 0 -1.896043 1.411848 -0.125500 7 6 0 0.647940 1.326536 -0.409748 8 6 0 0.648026 -1.326373 -0.410140 9 1 0 -1.902572 -2.500145 -0.122595 10 1 0 -4.013390 -1.241970 0.259182 11 1 0 -4.013471 1.241634 0.259543 12 1 0 -1.902736 2.500058 -0.121865 13 1 0 0.881990 1.663581 -1.438345 14 1 0 0.882097 -1.663098 -1.438837 15 16 0 1.705848 0.000034 0.143965 16 8 0 1.749687 -0.000179 1.588449 17 8 0 2.948599 0.000184 -0.592979 18 1 0 0.740836 2.242641 0.204305 19 1 0 0.740983 -2.242654 0.203641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423282 0.000000 3 C 2.439830 1.390587 0.000000 4 C 2.791473 2.409792 1.403867 0.000000 5 C 2.409792 2.791473 2.430948 1.394819 0.000000 6 C 1.390587 2.439830 2.823782 2.430948 1.403867 7 C 1.493213 2.450617 3.748488 4.275837 3.818698 8 C 2.450617 1.493213 2.561235 3.818698 4.275838 9 H 3.431593 2.158502 1.088237 2.166288 3.415726 10 H 3.880853 3.395018 2.158873 1.089488 2.156655 11 H 3.395018 3.880853 3.416707 2.156655 1.089488 12 H 2.158503 3.431593 3.912000 3.415726 2.166288 13 H 2.168872 3.072265 4.347209 4.862230 4.359031 14 H 3.072263 2.168872 3.082922 4.359031 4.862228 15 S 2.559107 2.559107 3.878072 4.842413 4.842413 16 O 3.189207 3.189206 4.268813 5.111215 5.111216 17 O 3.737007 3.737007 5.067731 6.112347 6.112347 18 H 2.171434 3.331511 4.518585 4.827111 4.128538 19 H 3.331512 2.171434 2.784263 4.128539 4.827112 6 7 8 9 10 6 C 0.000000 7 C 2.561235 0.000000 8 C 3.748488 2.652909 0.000000 9 H 3.912000 4.607718 2.822406 0.000000 10 H 3.416707 5.364018 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364018 4.313100 2.483604 12 H 1.088237 2.822406 4.607718 5.000203 4.313100 13 H 3.082921 1.107425 3.170453 5.178958 5.940419 14 H 4.347207 3.170452 1.107425 3.191790 5.198693 15 S 3.878073 1.784762 1.784762 4.398027 5.853676 16 O 4.268816 2.639472 2.639471 4.745156 6.043348 17 O 5.067731 2.661920 2.661920 5.477844 7.123090 18 H 2.784263 1.106770 3.622709 5.439531 5.894760 19 H 4.518586 3.622709 1.106770 2.676026 4.858859 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 5.198693 3.191788 0.000000 14 H 5.940417 5.178955 3.326679 0.000000 15 S 5.853677 4.398029 2.439228 2.439228 0.000000 16 O 6.043350 4.745161 3.561246 3.561246 1.445149 17 O 7.123090 5.477843 2.784314 2.784315 1.444825 18 H 4.858858 2.676027 1.747436 4.239654 2.442166 19 H 5.894762 5.439533 4.239655 1.747436 2.442166 16 17 18 19 16 O 0.000000 17 O 2.489181 0.000000 18 H 2.822034 3.246305 0.000000 19 H 2.822034 3.246305 4.485295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4926006 0.7034071 0.6267417 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5296466726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000291 0.000000 0.000273 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964515061345E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 -0.000160353 0.000000161 0.000770311 2 6 -0.000160357 -0.000000404 0.000770302 3 6 -0.000307856 0.000034923 -0.000138228 4 6 -0.000476466 -0.000011531 -0.001163536 5 6 -0.000476458 0.000011840 -0.001163499 6 6 -0.000307842 -0.000034906 -0.000138189 7 6 -0.000168679 0.000115047 0.001250935 8 6 -0.000168672 -0.000115436 0.001250926 9 1 -0.000025311 0.000002977 -0.000012845 10 1 -0.000040440 0.000004004 -0.000169845 11 1 -0.000040439 -0.000003956 -0.000169840 12 1 -0.000025309 -0.000002975 -0.000012838 13 1 -0.000027983 0.000079709 0.000141085 14 1 -0.000027978 -0.000079756 0.000141066 15 16 0.000715538 0.000000001 0.000189226 16 8 0.002585368 0.000000121 -0.000036902 17 8 -0.000839557 0.000000227 -0.001828635 18 1 -0.000023601 -0.000043701 0.000160244 19 1 -0.000023605 0.000043654 0.000160261 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585368 RMS 0.000581866 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006108664 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.69869 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710634 0.711577 -0.306740 2 6 0 -0.710588 -0.711533 -0.306949 3 6 0 -1.898569 -1.411802 -0.127149 4 6 0 -3.089916 -0.697536 0.075888 5 6 0 -3.089962 0.697313 0.076091 6 6 0 -1.898661 1.411716 -0.126737 7 6 0 0.646389 1.327495 -0.398739 8 6 0 0.646475 -1.327335 -0.399132 9 1 0 -1.905163 -2.500023 -0.123956 10 1 0 -4.018907 -1.242003 0.241743 11 1 0 -4.018989 1.241671 0.242105 12 1 0 -1.905327 2.499935 -0.123225 13 1 0 0.879372 1.672475 -1.425077 14 1 0 0.879480 -1.671996 -1.425572 15 16 0 1.708052 0.000034 0.144535 16 8 0 1.766682 -0.000178 1.588499 17 8 0 2.943287 0.000185 -0.605169 18 1 0 0.738425 2.239369 0.221935 19 1 0 0.738571 -2.239387 0.221272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423110 0.000000 3 C 2.439709 1.390685 0.000000 4 C 2.791592 2.409972 1.403819 0.000000 5 C 2.409972 2.791592 2.430861 1.394848 0.000000 6 C 1.390685 2.439709 2.823518 2.430861 1.403819 7 C 1.493094 2.451009 3.748909 4.276213 3.818758 8 C 2.451009 1.493094 2.560930 3.818758 4.276213 9 H 3.431426 2.158517 1.088245 2.166226 3.415658 10 H 3.880977 3.395209 2.158876 1.089485 2.156694 11 H 3.395209 3.880977 3.416643 2.156694 1.089485 12 H 2.158517 3.431426 3.911745 3.415658 2.166226 13 H 2.168438 3.075983 4.349062 4.860565 4.354315 14 H 3.075982 2.168438 3.077525 4.354315 4.860564 15 S 2.561247 2.561247 3.882630 4.848899 4.848899 16 O 3.199316 3.199315 4.286047 5.134282 5.134283 17 O 3.734471 3.734472 5.066141 6.111481 6.111481 18 H 2.171041 3.329741 4.517372 4.827312 4.129862 19 H 3.329742 2.171041 2.785822 4.129862 4.827313 6 7 8 9 10 6 C 0.000000 7 C 2.560930 0.000000 8 C 3.748909 2.654830 0.000000 9 H 3.911745 4.608234 2.821662 0.000000 10 H 3.416643 5.364469 4.709968 2.486817 0.000000 11 H 2.158876 4.709968 5.364470 4.313065 2.483675 12 H 1.088245 2.821662 4.608234 4.999958 4.313065 13 H 3.077524 1.107547 3.178941 5.182306 5.938486 14 H 4.349060 3.178940 1.107547 3.183406 5.192209 15 S 3.882631 1.784497 1.784497 4.402011 5.860902 16 O 4.286050 2.639486 2.639486 4.760691 6.068684 17 O 5.066141 2.660846 2.660847 5.476320 7.122671 18 H 2.785822 1.106897 3.621541 5.437834 5.895130 19 H 4.517373 3.621541 1.106897 2.678889 4.860946 11 12 13 14 15 11 H 0.000000 12 H 2.486817 0.000000 13 H 5.192208 3.183404 0.000000 14 H 5.938484 5.182303 3.344471 0.000000 15 S 5.860903 4.402012 2.438740 2.438740 0.000000 16 O 6.068687 4.760695 3.559034 3.559034 1.445154 17 O 7.122671 5.476319 2.780026 2.780027 1.444943 18 H 4.860946 2.678890 1.747536 4.246522 2.441473 19 H 5.895132 5.437835 4.246522 1.747536 2.441473 16 17 18 19 16 O 0.000000 17 O 2.489293 0.000000 18 H 2.817868 3.249532 0.000000 19 H 2.817868 3.249532 4.478756 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946744 0.7019789 0.6253548 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4490484446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967465002815E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 -0.000154446 0.000000626 0.000739259 2 6 -0.000154449 -0.000000859 0.000739250 3 6 -0.000290245 0.000034143 -0.000136048 4 6 -0.000443750 -0.000011470 -0.001121070 5 6 -0.000443743 0.000011769 -0.001121039 6 6 -0.000290235 -0.000034124 -0.000136015 7 6 -0.000161965 0.000110675 0.001214632 8 6 -0.000161960 -0.000111050 0.001214620 9 1 -0.000023828 0.000002914 -0.000012621 10 1 -0.000036757 0.000003968 -0.000163373 11 1 -0.000036756 -0.000003922 -0.000163369 12 1 -0.000023826 -0.000002912 -0.000012616 13 1 -0.000026702 0.000077097 0.000138620 14 1 -0.000026696 -0.000077142 0.000138601 15 16 0.000674468 -0.000000001 0.000184126 16 8 0.002489392 0.000000118 -0.000059786 17 8 -0.000842523 0.000000216 -0.001753602 18 1 -0.000022987 -0.000044032 0.000155207 19 1 -0.000022991 0.000043986 0.000155223 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489392 RMS 0.000560712 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006397076 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94299 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711872 0.711490 -0.300052 2 6 0 -0.711826 -0.711448 -0.300261 3 6 0 -1.901126 -1.411672 -0.128411 4 6 0 -3.093984 -0.697549 0.065721 5 6 0 -3.094030 0.697329 0.065924 6 6 0 -1.901218 1.411586 -0.127998 7 6 0 0.644841 1.328448 -0.387656 8 6 0 0.644928 -1.328291 -0.388048 9 1 0 -1.907691 -2.499902 -0.125341 10 1 0 -4.024224 -1.242036 0.224345 11 1 0 -4.024305 1.241708 0.224707 12 1 0 -1.907854 2.499815 -0.124609 13 1 0 0.876802 1.681440 -1.411628 14 1 0 0.876910 -1.680965 -1.412125 15 16 0 1.710198 0.000034 0.145109 16 8 0 1.783653 -0.000177 1.588402 17 8 0 2.937765 0.000187 -0.617303 18 1 0 0.735995 2.235979 0.239703 19 1 0 0.736141 -2.236002 0.239042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422938 0.000000 3 C 2.439591 1.390784 0.000000 4 C 2.791709 2.410149 1.403770 0.000000 5 C 2.410149 2.791709 2.430776 1.394878 0.000000 6 C 1.390784 2.439591 2.823258 2.430776 1.403770 7 C 1.492977 2.451399 3.749321 4.276568 3.818796 8 C 2.451399 1.492977 2.560616 3.818796 4.276568 9 H 3.431260 2.158531 1.088254 2.166165 3.415592 10 H 3.881099 3.395396 2.158879 1.089483 2.156732 11 H 3.395396 3.881099 3.416578 2.156732 1.089483 12 H 2.158531 3.431260 3.911494 3.415592 2.166165 13 H 2.168015 3.079738 4.350962 4.858939 4.349614 14 H 3.079737 2.168015 3.072121 4.349614 4.858938 15 S 2.563350 2.563349 3.887080 4.855213 4.855214 16 O 3.209420 3.209419 4.303180 5.157154 5.157155 17 O 3.731816 3.731816 5.064309 6.110266 6.110266 18 H 2.170650 3.327923 4.516112 4.827484 4.131190 19 H 3.327923 2.170650 2.787421 4.131191 4.827485 6 7 8 9 10 6 C 0.000000 7 C 2.560616 0.000000 8 C 3.749321 2.656739 0.000000 9 H 3.911494 4.608740 2.820913 0.000000 10 H 3.416578 5.364895 4.709930 2.486809 0.000000 11 H 2.158879 4.709930 5.364895 4.313031 2.483744 12 H 1.088254 2.820913 4.608741 4.999716 4.313031 13 H 3.072120 1.107668 3.187469 5.185707 5.936596 14 H 4.350960 3.187469 1.107668 3.174977 5.185731 15 S 3.887080 1.784238 1.784238 4.405899 5.867931 16 O 4.303183 2.639497 2.639496 4.776145 6.093792 17 O 5.064309 2.659796 2.659796 5.474570 7.121852 18 H 2.787422 1.107024 3.620274 5.436074 5.895465 19 H 4.516113 3.620275 1.107024 2.681840 4.863050 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.185731 3.174975 0.000000 14 H 5.936594 5.185704 3.362405 0.000000 15 S 5.867931 4.405900 2.438258 2.438258 0.000000 16 O 6.093794 4.776149 3.556740 3.556740 1.445162 17 O 7.121852 5.474569 2.775812 2.775812 1.445058 18 H 4.863050 2.681841 1.747637 4.253333 2.440793 19 H 5.895466 5.436075 4.253334 1.747637 2.440793 16 17 18 19 16 O 0.000000 17 O 2.489400 0.000000 18 H 2.813711 3.252847 0.000000 19 H 2.813711 3.252847 4.471981 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966664 0.7005899 0.6240066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3705470438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970308878839E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-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 -0.000148577 0.000001098 0.000709010 2 6 -0.000148579 -0.000001320 0.000709003 3 6 -0.000273221 0.000033373 -0.000133672 4 6 -0.000412492 -0.000011397 -0.001079385 5 6 -0.000412487 0.000011687 -0.001079358 6 6 -0.000273211 -0.000033354 -0.000133645 7 6 -0.000155347 0.000106298 0.001178397 8 6 -0.000155341 -0.000106662 0.001178384 9 1 -0.000022396 0.000002853 -0.000012378 10 1 -0.000033254 0.000003934 -0.000157040 11 1 -0.000033253 -0.000003889 -0.000157037 12 1 -0.000022395 -0.000002851 -0.000012373 13 1 -0.000025475 0.000074450 0.000136116 14 1 -0.000025469 -0.000074494 0.000136097 15 16 0.000635079 -0.000000003 0.000178893 16 8 0.002394818 0.000000115 -0.000081338 17 8 -0.000843664 0.000000208 -0.001679966 18 1 -0.000022365 -0.000044321 0.000150139 19 1 -0.000022369 0.000044277 0.000150154 ------------------------------------------------------------------- Cartesian Forces: Max 0.002394818 RMS 0.000539966 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006705021 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.18730 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713103 0.711404 -0.293396 2 6 0 -0.713056 -0.711364 -0.293605 3 6 0 -1.903620 -1.411544 -0.129696 4 6 0 -3.097914 -0.697563 0.055563 5 6 0 -3.097960 0.697346 0.055767 6 6 0 -1.903712 1.411458 -0.129283 7 6 0 0.643297 1.329393 -0.376499 8 6 0 0.643384 -1.329240 -0.376892 9 1 0 -1.910154 -2.499782 -0.126750 10 1 0 -4.029340 -1.242067 0.206989 11 1 0 -4.029421 1.241744 0.207351 12 1 0 -1.910317 2.499696 -0.126018 13 1 0 0.874279 1.690472 -1.397999 14 1 0 0.874388 -1.690002 -1.398499 15 16 0 1.712285 0.000034 0.145686 16 8 0 1.800597 -0.000176 1.588157 17 8 0 2.932033 0.000188 -0.629380 18 1 0 0.733547 2.232468 0.257606 19 1 0 0.733692 -2.232497 0.256947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422768 0.000000 3 C 2.439474 1.390884 0.000000 4 C 2.791825 2.410323 1.403719 0.000000 5 C 2.410323 2.791825 2.430691 1.394909 0.000000 6 C 1.390884 2.439474 2.823002 2.430691 1.403719 7 C 1.492862 2.451786 3.749724 4.276902 3.818814 8 C 2.451786 1.492862 2.560294 3.818814 4.276902 9 H 3.431096 2.158547 1.088262 2.166104 3.415527 10 H 3.881219 3.395582 2.158880 1.089480 2.156770 11 H 3.395582 3.881219 3.416514 2.156770 1.089480 12 H 2.158547 3.431096 3.911247 3.415527 2.166104 13 H 2.167603 3.083527 4.352909 4.857353 4.344930 14 H 3.083526 2.167603 3.066713 4.344930 4.857352 15 S 2.565413 2.565413 3.891421 4.861356 4.861356 16 O 3.219515 3.219514 4.320209 5.179827 5.179828 17 O 3.729039 3.729039 5.062234 6.108705 6.108705 18 H 2.170261 3.326055 4.514806 4.827629 4.132527 19 H 3.326056 2.170262 2.789063 4.132528 4.827630 6 7 8 9 10 6 C 0.000000 7 C 2.560294 0.000000 8 C 3.749725 2.658633 0.000000 9 H 3.911247 4.609238 2.820159 0.000000 10 H 3.416514 5.365296 4.709868 2.486800 0.000000 11 H 2.158880 4.709868 5.365296 4.312996 2.483811 12 H 1.088262 2.820159 4.609238 4.999478 4.312996 13 H 3.066713 1.107787 3.196034 5.189159 5.934749 14 H 4.352907 3.196034 1.107787 3.166507 5.179265 15 S 3.891421 1.783986 1.783986 4.409690 5.874762 16 O 4.320211 2.639502 2.639502 4.791515 6.118667 17 O 5.062234 2.658768 2.658768 5.472593 7.120634 18 H 2.789063 1.107149 3.618907 5.434251 5.895765 19 H 4.514807 3.618907 1.107149 2.684882 4.865174 11 12 13 14 15 11 H 0.000000 12 H 2.486800 0.000000 13 H 5.179264 3.166505 0.000000 14 H 5.934748 5.189157 3.380473 0.000000 15 S 5.874762 4.409691 2.437785 2.437785 0.000000 16 O 6.118668 4.791518 3.554362 3.554361 1.445173 17 O 7.120634 5.472592 2.771675 2.771676 1.445169 18 H 4.865174 2.684883 1.747740 4.260081 2.440126 19 H 5.895766 5.434252 4.260081 1.747740 2.440126 16 17 18 19 16 O 0.000000 17 O 2.489502 0.000000 18 H 2.809567 3.256250 0.000000 19 H 2.809566 3.256250 4.464965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985784 0.6992402 0.6226968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2941462055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973048628173E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-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 -0.000142766 0.000001591 0.000679545 2 6 -0.000142769 -0.000001804 0.000679539 3 6 -0.000256756 0.000032610 -0.000131125 4 6 -0.000382667 -0.000011291 -0.001038478 5 6 -0.000382663 0.000011570 -0.001038454 6 6 -0.000256748 -0.000032590 -0.000131103 7 6 -0.000148832 0.000101930 0.001142262 8 6 -0.000148827 -0.000102281 0.001142247 9 1 -0.000021014 0.000002793 -0.000012116 10 1 -0.000029932 0.000003898 -0.000150843 11 1 -0.000029931 -0.000003856 -0.000150841 12 1 -0.000021013 -0.000002791 -0.000012112 13 1 -0.000024303 0.000071771 0.000133573 14 1 -0.000024298 -0.000071814 0.000133555 15 16 0.000597367 -0.000000004 0.000173546 16 8 0.002301693 0.000000111 -0.000101550 17 8 -0.000843064 0.000000199 -0.001607745 18 1 -0.000021736 -0.000044568 0.000145042 19 1 -0.000021740 0.000044524 0.000145057 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301693 RMS 0.000519626 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007033694 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43160 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714326 0.711319 -0.286770 2 6 0 -0.714279 -0.711281 -0.286979 3 6 0 -1.906051 -1.411417 -0.131004 4 6 0 -3.101706 -0.697578 0.045416 5 6 0 -3.101751 0.697363 0.045620 6 6 0 -1.906143 1.411332 -0.130590 7 6 0 0.641757 1.330331 -0.365270 8 6 0 0.641844 -1.330181 -0.365663 9 1 0 -1.912552 -2.499665 -0.128182 10 1 0 -4.034256 -1.242097 0.189674 11 1 0 -4.034338 1.241780 0.190037 12 1 0 -1.912715 2.499578 -0.127449 13 1 0 0.871803 1.699567 -1.384189 14 1 0 0.871913 -1.699102 -1.384691 15 16 0 1.714312 0.000034 0.146265 16 8 0 1.817511 -0.000176 1.587762 17 8 0 2.926093 0.000190 -0.641397 18 1 0 0.731082 2.228835 0.275639 19 1 0 0.731227 -2.228869 0.274981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422599 0.000000 3 C 2.439361 1.390985 0.000000 4 C 2.791939 2.410494 1.403667 0.000000 5 C 2.410494 2.791939 2.430607 1.394941 0.000000 6 C 1.390985 2.439361 2.822749 2.430607 1.403667 7 C 1.492749 2.452171 3.750118 4.277218 3.818813 8 C 2.452171 1.492749 2.559967 3.818813 4.277218 9 H 3.430935 2.158562 1.088271 2.166043 3.415464 10 H 3.881337 3.395764 2.158880 1.089478 2.156809 11 H 3.395764 3.881337 3.416449 2.156809 1.089478 12 H 2.158562 3.430935 3.911003 3.415464 2.166043 13 H 2.167203 3.087348 4.354902 4.855806 4.340265 14 H 3.087347 2.167203 3.061303 4.340265 4.855805 15 S 2.567436 2.567436 3.895652 4.867326 4.867327 16 O 3.229596 3.229596 4.337127 5.202297 5.202298 17 O 3.726139 3.726140 5.059916 6.106796 6.106796 18 H 2.169876 3.324137 4.513454 4.827749 4.133875 19 H 3.324138 2.169876 2.790750 4.133875 4.827750 6 7 8 9 10 6 C 0.000000 7 C 2.559967 0.000000 8 C 3.750118 2.660512 0.000000 9 H 3.911003 4.609726 2.819402 0.000000 10 H 3.416449 5.365674 4.709785 2.486793 0.000000 11 H 2.158880 4.709784 5.365674 4.312962 2.483877 12 H 1.088271 2.819402 4.609726 4.999243 4.312962 13 H 3.061302 1.107904 3.204630 5.192662 5.932947 14 H 4.354901 3.204630 1.107905 3.157999 5.172811 15 S 3.895652 1.783741 1.783741 4.413384 5.881396 16 O 4.337129 2.639504 2.639504 4.806795 6.143306 17 O 5.059916 2.657764 2.657765 5.470389 7.119019 18 H 2.790750 1.107273 3.617434 5.432364 5.896033 19 H 4.513455 3.617434 1.107273 2.688017 4.867323 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 5.172811 3.157998 0.000000 14 H 5.932946 5.192660 3.398669 0.000000 15 S 5.881396 4.413385 2.437319 2.437319 0.000000 16 O 6.143307 4.806798 3.551899 3.551899 1.445187 17 O 7.119019 5.470388 2.767622 2.767623 1.445277 18 H 4.867322 2.688018 1.747843 4.266757 2.439474 19 H 5.896035 5.432365 4.266758 1.747843 2.439474 16 17 18 19 16 O 0.000000 17 O 2.489600 0.000000 18 H 2.805439 3.259738 0.000000 19 H 2.805438 3.259738 4.457705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5004121 0.6979296 0.6214252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2198482668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975686181761E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 -0.000137002 0.000002067 0.000650853 2 6 -0.000137004 -0.000002270 0.000650846 3 6 -0.000240905 0.000031865 -0.000128417 4 6 -0.000354210 -0.000011203 -0.000998346 5 6 -0.000354206 0.000011473 -0.000998325 6 6 -0.000240899 -0.000031844 -0.000128401 7 6 -0.000142418 0.000097573 0.001106247 8 6 -0.000142413 -0.000097913 0.001106231 9 1 -0.000019685 0.000002733 -0.000011841 10 1 -0.000026772 0.000003865 -0.000144783 11 1 -0.000026772 -0.000003824 -0.000144781 12 1 -0.000019685 -0.000002731 -0.000011838 13 1 -0.000023181 0.000069065 0.000130995 14 1 -0.000023176 -0.000069107 0.000130977 15 16 0.000561220 -0.000000004 0.000168129 16 8 0.002210068 0.000000107 -0.000120436 17 8 -0.000840751 0.000000190 -0.001536980 18 1 -0.000021103 -0.000044770 0.000139927 19 1 -0.000021107 0.000044729 0.000139942 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210068 RMS 0.000499690 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007385364 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.67590 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715540 0.711234 -0.280175 2 6 0 -0.715494 -0.711198 -0.280384 3 6 0 -1.908417 -1.411293 -0.132334 4 6 0 -3.105360 -0.697593 0.035279 5 6 0 -3.105405 0.697381 0.035484 6 6 0 -1.908509 1.411208 -0.131920 7 6 0 0.640222 1.331259 -0.353971 8 6 0 0.640308 -1.331113 -0.354364 9 1 0 -1.914883 -2.499549 -0.129635 10 1 0 -4.038976 -1.242127 0.172401 11 1 0 -4.039056 1.241814 0.172764 12 1 0 -1.915046 2.499463 -0.128902 13 1 0 0.869373 1.708723 -1.370198 14 1 0 0.869484 -1.708261 -1.370703 15 16 0 1.716281 0.000034 0.146848 16 8 0 1.834391 -0.000175 1.587217 17 8 0 2.919945 0.000191 -0.653351 18 1 0 0.728600 2.225078 0.293798 19 1 0 0.728745 -2.225117 0.293141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422433 0.000000 3 C 2.439249 1.391085 0.000000 4 C 2.792051 2.410662 1.403615 0.000000 5 C 2.410662 2.792051 2.430525 1.394974 0.000000 6 C 1.391085 2.439249 2.822501 2.430525 1.403615 7 C 1.492637 2.452552 3.750503 4.277515 3.818795 8 C 2.452552 1.492637 2.559634 3.818795 4.277515 9 H 3.430775 2.158578 1.088279 2.165982 3.415402 10 H 3.881452 3.395943 2.158879 1.089476 2.156847 11 H 3.395943 3.881452 3.416385 2.156847 1.089476 12 H 2.158578 3.430775 3.910763 3.415402 2.165982 13 H 2.166814 3.091199 4.356940 4.854300 4.335622 14 H 3.091199 2.166814 3.055893 4.335622 4.854299 15 S 2.569418 2.569417 3.899772 4.873126 4.873126 16 O 3.239661 3.239660 4.353932 5.224561 5.224562 17 O 3.723116 3.723116 5.057354 6.104541 6.104541 18 H 2.169495 3.322169 4.512055 4.827845 4.135237 19 H 3.322170 2.169495 2.792483 4.135237 4.827845 6 7 8 9 10 6 C 0.000000 7 C 2.559634 0.000000 8 C 3.750503 2.662372 0.000000 9 H 3.910763 4.610204 2.818643 0.000000 10 H 3.416385 5.366029 4.709681 2.486786 0.000000 11 H 2.158879 4.709681 5.366029 4.312929 2.483940 12 H 1.088279 2.818643 4.610204 4.999012 4.312929 13 H 3.055892 1.108020 3.213252 5.196213 5.931190 14 H 4.356939 3.213252 1.108020 3.149458 5.166374 15 S 3.899773 1.783503 1.783503 4.416980 5.887834 16 O 4.353933 2.639501 2.639500 4.821982 6.167705 17 O 5.057354 2.656786 2.656786 5.467957 7.117008 18 H 2.792484 1.107396 3.615854 5.430414 5.896272 19 H 4.512056 3.615854 1.107396 2.691249 4.869498 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 5.166374 3.149457 0.000000 14 H 5.931189 5.196212 3.416984 0.000000 15 S 5.887835 4.416981 2.436862 2.436862 0.000000 16 O 6.167706 4.821984 3.549351 3.549351 1.445203 17 O 7.117008 5.467956 2.763656 2.763657 1.445381 18 H 4.869498 2.691250 1.747948 4.273355 2.438837 19 H 5.896273 5.430415 4.273356 1.747948 2.438837 16 17 18 19 16 O 0.000000 17 O 2.489693 0.000000 18 H 2.801331 3.263312 0.000000 19 H 2.801330 3.263312 4.450195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021693 0.6966580 0.6201918 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1476561514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978223460410E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 -0.000131306 0.000002540 0.000622915 2 6 -0.000131307 -0.000002734 0.000622911 3 6 -0.000225636 0.000031133 -0.000125568 4 6 -0.000327098 -0.000011112 -0.000958988 5 6 -0.000327096 0.000011372 -0.000958970 6 6 -0.000225631 -0.000031112 -0.000125555 7 6 -0.000136115 0.000093243 0.001070378 8 6 -0.000136110 -0.000093570 0.001070362 9 1 -0.000018407 0.000002675 -0.000011552 10 1 -0.000023777 0.000003832 -0.000138856 11 1 -0.000023777 -0.000003793 -0.000138855 12 1 -0.000018407 -0.000002673 -0.000011550 13 1 -0.000022107 0.000066335 0.000128381 14 1 -0.000022103 -0.000066375 0.000128364 15 16 0.000526638 -0.000000005 0.000162657 16 8 0.002119976 0.000000104 -0.000137999 17 8 -0.000836803 0.000000181 -0.001467683 18 1 -0.000020465 -0.000044928 0.000134796 19 1 -0.000020468 0.000044888 0.000134811 ------------------------------------------------------------------- Cartesian Forces: Max 0.002119976 RMS 0.000480156 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007761354 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92021 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716744 0.711151 -0.273611 2 6 0 -0.716698 -0.711117 -0.273820 3 6 0 -1.910719 -1.411171 -0.133685 4 6 0 -3.108876 -0.697608 0.025154 5 6 0 -3.108922 0.697399 0.025358 6 6 0 -1.910811 1.411087 -0.133271 7 6 0 0.638691 1.332177 -0.342602 8 6 0 0.638778 -1.332034 -0.342995 9 1 0 -1.917148 -2.499436 -0.131109 10 1 0 -4.043498 -1.242155 0.155169 11 1 0 -4.043579 1.241847 0.155533 12 1 0 -1.917310 2.499350 -0.130376 13 1 0 0.866989 1.717933 -1.356027 14 1 0 0.867100 -1.717476 -1.356534 15 16 0 1.718191 0.000034 0.147432 16 8 0 1.851234 -0.000174 1.586518 17 8 0 2.913590 0.000193 -0.665239 18 1 0 0.726103 2.221193 0.312077 19 1 0 0.726248 -2.221238 0.311421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422268 0.000000 3 C 2.439140 1.391186 0.000000 4 C 2.792160 2.410827 1.403561 0.000000 5 C 2.410827 2.792160 2.430443 1.395007 0.000000 6 C 1.391186 2.439140 2.822258 2.430443 1.403561 7 C 1.492527 2.452929 3.750879 4.277795 3.818762 8 C 2.452929 1.492527 2.559298 3.818762 4.277796 9 H 3.430618 2.158595 1.088287 2.165922 3.415342 10 H 3.881565 3.396120 2.158877 1.089474 2.156885 11 H 3.396120 3.881565 3.416320 2.156885 1.089474 12 H 2.158595 3.430618 3.910528 3.415342 2.165922 13 H 2.166436 3.095080 4.359022 4.852835 4.331002 14 H 3.095079 2.166436 3.050485 4.331002 4.852834 15 S 2.571356 2.571356 3.903781 4.878753 4.878753 16 O 3.249704 3.249703 4.370618 5.246615 5.246615 17 O 3.719968 3.719968 5.054548 6.101940 6.101940 18 H 2.169117 3.320150 4.510610 4.827919 4.136614 19 H 3.320150 2.169117 2.794266 4.136614 4.827919 6 7 8 9 10 6 C 0.000000 7 C 2.559298 0.000000 8 C 3.750879 2.664211 0.000000 9 H 3.910528 4.610672 2.817885 0.000000 10 H 3.416320 5.366363 4.709559 2.486780 0.000000 11 H 2.158877 4.709559 5.366363 4.312896 2.484002 12 H 1.088287 2.817885 4.610672 4.998786 4.312896 13 H 3.050484 1.108133 3.221896 5.199812 5.929479 14 H 4.359021 3.221896 1.108133 3.140885 5.159956 15 S 3.903782 1.783271 1.783271 4.420477 5.894077 16 O 4.370619 2.639493 2.639493 4.837071 6.191861 17 O 5.054548 2.655832 2.655832 5.465297 7.114603 18 H 2.794266 1.107518 3.614162 5.428400 5.896482 19 H 4.510611 3.614163 1.107518 2.694582 4.871704 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.159956 3.140884 0.000000 14 H 5.929478 5.199810 3.435410 0.000000 15 S 5.894078 4.420478 2.436413 2.436413 0.000000 16 O 6.191862 4.837073 3.546717 3.546717 1.445223 17 O 7.114603 5.465297 2.759782 2.759782 1.445481 18 H 4.871703 2.694582 1.748053 4.279867 2.438215 19 H 5.896483 5.428401 4.279867 1.748053 2.438215 16 17 18 19 16 O 0.000000 17 O 2.489782 0.000000 18 H 2.797247 3.266969 0.000000 19 H 2.797247 3.266969 4.442431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038517 0.6954252 0.6189962 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0775720678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980662371557E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125689 0.000003017 0.000595721 2 6 -0.000125690 -0.000003204 0.000595716 3 6 -0.000210941 0.000030416 -0.000122589 4 6 -0.000301300 -0.000011008 -0.000920401 5 6 -0.000301298 0.000011259 -0.000920385 6 6 -0.000210936 -0.000030394 -0.000122580 7 6 -0.000129924 0.000088944 0.001034677 8 6 -0.000129919 -0.000089260 0.001034660 9 1 -0.000017180 0.000002618 -0.000011253 10 1 -0.000020941 0.000003800 -0.000133061 11 1 -0.000020941 -0.000003762 -0.000133060 12 1 -0.000017179 -0.000002615 -0.000011251 13 1 -0.000021083 0.000063585 0.000125735 14 1 -0.000021078 -0.000063624 0.000125718 15 16 0.000493586 -0.000000005 0.000157145 16 8 0.002031447 0.000000101 -0.000154249 17 8 -0.000831284 0.000000172 -0.001399867 18 1 -0.000019824 -0.000045038 0.000129656 19 1 -0.000019827 0.000045000 0.000129670 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031447 RMS 0.000461021 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008163653 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16451 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717939 0.711069 -0.267076 2 6 0 -0.717893 -0.711037 -0.267285 3 6 0 -1.912954 -1.411052 -0.135057 4 6 0 -3.112256 -0.697624 0.015039 5 6 0 -3.112301 0.697417 0.015244 6 6 0 -1.913046 1.410967 -0.134643 7 6 0 0.637166 1.333083 -0.331166 8 6 0 0.637252 -1.332944 -0.331559 9 1 0 -1.919345 -2.499325 -0.132604 10 1 0 -4.047825 -1.242183 0.137980 11 1 0 -4.047906 1.241879 0.138344 12 1 0 -1.919508 2.499239 -0.131870 13 1 0 0.864649 1.727195 -1.341676 14 1 0 0.864761 -1.726743 -1.342185 15 16 0 1.720041 0.000034 0.148018 16 8 0 1.868036 -0.000173 1.585666 17 8 0 2.907028 0.000194 -0.677061 18 1 0 0.723592 2.217180 0.330472 19 1 0 0.723737 -2.217231 0.329818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422105 0.000000 3 C 2.439034 1.391287 0.000000 4 C 2.792268 2.410988 1.403507 0.000000 5 C 2.410988 2.792268 2.430363 1.395041 0.000000 6 C 1.391287 2.439034 2.822019 2.430363 1.403507 7 C 1.492420 2.453301 3.751246 4.278059 3.818714 8 C 2.453301 1.492420 2.558958 3.818714 4.278059 9 H 3.430464 2.158611 1.088294 2.165863 3.415284 10 H 3.881675 3.396293 2.158874 1.089471 2.156923 11 H 3.396293 3.881675 3.416257 2.156923 1.089471 12 H 2.158611 3.430464 3.910298 3.415284 2.165863 13 H 2.166071 3.098988 4.361147 4.851412 4.326408 14 H 3.098987 2.166071 3.045081 4.326408 4.851411 15 S 2.573251 2.573250 3.907678 4.884210 4.884210 16 O 3.259721 3.259721 4.387181 5.268455 5.268455 17 O 3.716694 3.716694 5.051496 6.098995 6.098995 18 H 2.168743 3.318079 4.509120 4.827972 4.138010 19 H 3.318079 2.168743 2.796100 4.138011 4.827973 6 7 8 9 10 6 C 0.000000 7 C 2.558958 0.000000 8 C 3.751246 2.666027 0.000000 9 H 3.910298 4.611130 2.817129 0.000000 10 H 3.416257 5.366678 4.709422 2.486775 0.000000 11 H 2.158874 4.709422 5.366678 4.312863 2.484062 12 H 1.088294 2.817129 4.611130 4.998564 4.312863 13 H 3.045081 1.108243 3.230556 5.203455 5.927815 14 H 4.361146 3.230556 1.108243 3.132286 5.153561 15 S 3.907679 1.783047 1.783047 4.423875 5.900125 16 O 4.387182 2.639481 2.639481 4.852058 6.215770 17 O 5.051496 2.654903 2.654904 5.462409 7.111805 18 H 2.796100 1.107638 3.612357 5.426322 5.896666 19 H 4.509121 3.612357 1.107638 2.698016 4.873943 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 5.153560 3.132285 0.000000 14 H 5.927814 5.203454 3.453938 0.000000 15 S 5.900126 4.423876 2.435973 2.435973 0.000000 16 O 6.215771 4.852059 3.543997 3.543997 1.445246 17 O 7.111805 5.462408 2.756004 2.756004 1.445577 18 H 4.873943 2.698017 1.748159 4.286285 2.437609 19 H 5.896667 5.426323 4.286285 1.748159 2.437609 16 17 18 19 16 O 0.000000 17 O 2.489867 0.000000 18 H 2.793192 3.270709 0.000000 19 H 2.793192 3.270709 4.434411 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054610 0.6942312 0.6178383 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0095979705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.983004807214E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-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 -0.000120156 0.000003489 0.000569256 2 6 -0.000120156 -0.000003666 0.000569253 3 6 -0.000196821 0.000029713 -0.000119494 4 6 -0.000276776 -0.000010904 -0.000882583 5 6 -0.000276775 0.000011145 -0.000882569 6 6 -0.000196817 -0.000029691 -0.000119487 7 6 -0.000123849 0.000084687 0.000999162 8 6 -0.000123844 -0.000084992 0.000999145 9 1 -0.000016002 0.000002562 -0.000010943 10 1 -0.000018258 0.000003768 -0.000127398 11 1 -0.000018258 -0.000003732 -0.000127397 12 1 -0.000016002 -0.000002560 -0.000010942 13 1 -0.000020104 0.000060819 0.000123055 14 1 -0.000020100 -0.000060857 0.000123039 15 16 0.000462024 -0.000000006 0.000151610 16 8 0.001944508 0.000000099 -0.000169200 17 8 -0.000824251 0.000000163 -0.001333542 18 1 -0.000019180 -0.000045101 0.000124510 19 1 -0.000019183 0.000045064 0.000124524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944508 RMS 0.000442282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008591551 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.40881 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719122 0.710988 -0.260570 2 6 0 -0.719076 -0.710958 -0.260779 3 6 0 -1.915123 -1.410935 -0.136450 4 6 0 -3.115498 -0.697640 0.004936 5 6 0 -3.115544 0.697436 0.005141 6 6 0 -1.915215 1.410851 -0.136036 7 6 0 0.635646 1.333977 -0.319663 8 6 0 0.635733 -1.333841 -0.320056 9 1 0 -1.921474 -2.499216 -0.134117 10 1 0 -4.051957 -1.242209 0.120833 11 1 0 -4.052038 1.241911 0.121197 12 1 0 -1.921637 2.499130 -0.133383 13 1 0 0.862354 1.736504 -1.327144 14 1 0 0.862466 -1.736056 -1.327656 15 16 0 1.721832 0.000034 0.148605 16 8 0 1.884795 -0.000173 1.584659 17 8 0 2.900261 0.000196 -0.688812 18 1 0 0.721068 2.213036 0.348978 19 1 0 0.721212 -2.213093 0.348325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421945 0.000000 3 C 2.438930 1.391386 0.000000 4 C 2.792373 2.411146 1.403453 0.000000 5 C 2.411146 2.792373 2.430285 1.395076 0.000000 6 C 1.391386 2.438930 2.821785 2.430285 1.403453 7 C 1.492314 2.453669 3.751603 4.278307 3.818652 8 C 2.453669 1.492314 2.558617 3.818652 4.278307 9 H 3.430313 2.158628 1.088302 2.165804 3.415227 10 H 3.881783 3.396463 2.158871 1.089469 2.156961 11 H 3.396463 3.881783 3.416193 2.156961 1.089469 12 H 2.158628 3.430313 3.910072 3.415227 2.165804 13 H 2.165717 3.102921 4.363313 4.850031 4.321842 14 H 3.102921 2.165717 3.039685 4.321842 4.850031 15 S 2.575099 2.575099 3.911462 4.889495 4.889495 16 O 3.269710 3.269710 4.403617 5.290077 5.290078 17 O 3.713293 3.713293 5.048199 6.095705 6.095705 18 H 2.168374 3.315955 4.507584 4.828006 4.139427 19 H 3.315955 2.168374 2.797987 4.139428 4.828007 6 7 8 9 10 6 C 0.000000 7 C 2.558617 0.000000 8 C 3.751604 2.667817 0.000000 9 H 3.910072 4.611578 2.816377 0.000000 10 H 3.416193 5.366973 4.709269 2.486770 0.000000 11 H 2.158871 4.709269 5.366973 4.312832 2.484120 12 H 1.088302 2.816377 4.611578 4.998346 4.312832 13 H 3.039684 1.108352 3.239228 5.207142 5.926198 14 H 4.363313 3.239228 1.108352 3.123663 5.147190 15 S 3.911462 1.782829 1.782829 4.427173 5.905979 16 O 4.403618 2.639464 2.639464 4.866939 6.239429 17 O 5.048199 2.654001 2.654001 5.459292 7.108617 18 H 2.797987 1.107756 3.610433 5.424180 5.896825 19 H 4.507584 3.610433 1.107756 2.701556 4.876219 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.147190 3.123663 0.000000 14 H 5.926198 5.207141 3.472560 0.000000 15 S 5.905979 4.427174 2.435542 2.435542 0.000000 16 O 6.239430 4.866940 3.541190 3.541190 1.445271 17 O 7.108617 5.459292 2.752326 2.752326 1.445670 18 H 4.876219 2.701557 1.748265 4.292601 2.437018 19 H 5.896826 5.424181 4.292602 1.748265 2.437018 16 17 18 19 16 O 0.000000 17 O 2.489948 0.000000 18 H 2.789169 3.274531 0.000000 19 H 2.789169 3.274531 4.426129 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069989 0.6930758 0.6167180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9437380066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985252640637E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-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 -0.000114714 0.000003947 0.000543517 2 6 -0.000114714 -0.000004116 0.000543513 3 6 -0.000183266 0.000029027 -0.000116295 4 6 -0.000253494 -0.000010790 -0.000845534 5 6 -0.000253493 0.000011022 -0.000845521 6 6 -0.000183263 -0.000029005 -0.000116291 7 6 -0.000117914 0.000080525 0.000963850 8 6 -0.000117910 -0.000080818 0.000963833 9 1 -0.000014877 0.000002504 -0.000010624 10 1 -0.000015725 0.000003737 -0.000121861 11 1 -0.000015725 -0.000003702 -0.000121861 12 1 -0.000014877 -0.000002502 -0.000010623 13 1 -0.000019170 0.000058030 0.000120317 14 1 -0.000019166 -0.000058067 0.000120301 15 16 0.000431921 -0.000000006 0.000146050 16 8 0.001859197 0.000000096 -0.000182805 17 8 -0.000815741 0.000000155 -0.001268735 18 1 -0.000018532 -0.000045114 0.000119376 19 1 -0.000018535 0.000045078 0.000119391 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859197 RMS 0.000423935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009044352 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.65312 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720293 0.710908 -0.254094 2 6 0 -0.720247 -0.710880 -0.254303 3 6 0 -1.917225 -1.410820 -0.137862 4 6 0 -3.118604 -0.697656 -0.005154 5 6 0 -3.118650 0.697455 -0.004950 6 6 0 -1.917317 1.410736 -0.137447 7 6 0 0.634132 1.334856 -0.308096 8 6 0 0.634219 -1.334724 -0.308489 9 1 0 -1.923534 -2.499109 -0.135649 10 1 0 -4.055897 -1.242235 0.103728 11 1 0 -4.055978 1.241941 0.104093 12 1 0 -1.923697 2.499024 -0.134915 13 1 0 0.860102 1.745855 -1.312434 14 1 0 0.860215 -1.745411 -1.312949 15 16 0 1.723565 0.000034 0.149193 16 8 0 1.901507 -0.000172 1.583496 17 8 0 2.893288 0.000197 -0.700491 18 1 0 0.718532 2.208760 0.367589 19 1 0 0.718675 -2.208822 0.366938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421788 0.000000 3 C 2.438829 1.391486 0.000000 4 C 2.792476 2.411300 1.403398 0.000000 5 C 2.411300 2.792476 2.430208 1.395110 0.000000 6 C 1.391486 2.438829 2.821557 2.430208 1.403398 7 C 1.492211 2.454032 3.751952 4.278540 3.818579 8 C 2.454032 1.492211 2.558275 3.818580 4.278540 9 H 3.430165 2.158644 1.088309 2.165746 3.415173 10 H 3.881888 3.396629 2.158866 1.089467 2.156998 11 H 3.396629 3.881888 3.416130 2.156998 1.089467 12 H 2.158644 3.430165 3.909851 3.415173 2.165746 13 H 2.165375 3.106878 4.365520 4.848694 4.317305 14 H 3.106877 2.165375 3.034297 4.317305 4.848693 15 S 2.576902 2.576902 3.915132 4.894609 4.894609 16 O 3.279666 3.279665 4.419923 5.311480 5.311480 17 O 3.709764 3.709764 5.044657 6.092072 6.092072 18 H 2.168010 3.313779 4.506003 4.828023 4.140868 19 H 3.313779 2.168010 2.799929 4.140869 4.828023 6 7 8 9 10 6 C 0.000000 7 C 2.558275 0.000000 8 C 3.751952 2.669580 0.000000 9 H 3.909851 4.612015 2.815629 0.000000 10 H 3.416130 5.367250 4.709104 2.486766 0.000000 11 H 2.158866 4.709104 5.367250 4.312800 2.484176 12 H 1.088309 2.815629 4.612015 4.998133 4.312800 13 H 3.034297 1.108458 3.247906 5.210871 5.924630 14 H 4.365519 3.247906 1.108458 3.115021 5.140848 15 S 3.915132 1.782618 1.782618 4.430371 5.911639 16 O 4.419924 2.639443 2.639443 4.881710 6.262835 17 O 5.044657 2.653125 2.653126 5.455947 7.105039 18 H 2.799929 1.107873 3.608389 5.421974 5.896962 19 H 4.506003 3.608389 1.107873 2.705205 4.878536 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 5.140848 3.115021 0.000000 14 H 5.924630 5.210870 3.491266 0.000000 15 S 5.911639 4.430371 2.435121 2.435121 0.000000 16 O 6.262835 4.881711 3.538297 3.538297 1.445298 17 O 7.105039 5.455947 2.748752 2.748753 1.445758 18 H 4.878535 2.705205 1.748372 4.298809 2.436444 19 H 5.896962 5.421974 4.298809 1.748372 2.436444 16 17 18 19 16 O 0.000000 17 O 2.490025 0.000000 18 H 2.785183 3.278431 0.000000 19 H 2.785183 3.278431 4.417583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084671 0.6919588 0.6156350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8799885430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987407722941E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 -0.000109379 0.000004422 0.000518474 2 6 -0.000109379 -0.000004583 0.000518471 3 6 -0.000170274 0.000028358 -0.000112995 4 6 -0.000231421 -0.000010674 -0.000809238 5 6 -0.000231420 0.000010897 -0.000809227 6 6 -0.000170271 -0.000028336 -0.000112992 7 6 -0.000112068 0.000076371 0.000928761 8 6 -0.000112064 -0.000076653 0.000928744 9 1 -0.000013799 0.000002452 -0.000010299 10 1 -0.000013336 0.000003706 -0.000116455 11 1 -0.000013335 -0.000003672 -0.000116454 12 1 -0.000013798 -0.000002450 -0.000010298 13 1 -0.000018280 0.000055244 0.000117573 14 1 -0.000018276 -0.000055280 0.000117558 15 16 0.000403229 -0.000000007 0.000140515 16 8 0.001775496 0.000000094 -0.000195208 17 8 -0.000805852 0.000000147 -0.001205415 18 1 -0.000017885 -0.000045076 0.000114235 19 1 -0.000017889 0.000045041 0.000114249 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775496 RMS 0.000405972 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009538185 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.89742 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721451 0.710830 -0.247645 2 6 0 -0.721405 -0.710803 -0.247855 3 6 0 -1.919259 -1.410708 -0.139292 4 6 0 -3.121574 -0.697672 -0.015232 5 6 0 -3.121619 0.697473 -0.015028 6 6 0 -1.919351 1.410625 -0.138878 7 6 0 0.632624 1.335721 -0.296465 8 6 0 0.632711 -1.335592 -0.296859 9 1 0 -1.925526 -2.499005 -0.137198 10 1 0 -4.059644 -1.242260 0.086665 11 1 0 -4.059725 1.241971 0.087030 12 1 0 -1.925688 2.498920 -0.136464 13 1 0 0.857893 1.755243 -1.297546 14 1 0 0.858007 -1.754804 -1.298063 15 16 0 1.725238 0.000034 0.149782 16 8 0 1.918170 -0.000171 1.582176 17 8 0 2.886112 0.000199 -0.712095 18 1 0 0.715984 2.204351 0.386301 19 1 0 0.716127 -2.204418 0.385651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421633 0.000000 3 C 2.438731 1.391584 0.000000 4 C 2.792576 2.411451 1.403344 0.000000 5 C 2.411451 2.792576 2.430132 1.395145 0.000000 6 C 1.391584 2.438731 2.821333 2.430132 1.403344 7 C 1.492110 2.454388 3.752291 4.278759 3.818496 8 C 2.454388 1.492110 2.557933 3.818496 4.278759 9 H 3.430019 2.158661 1.088317 2.165689 3.415120 10 H 3.881991 3.396791 2.158861 1.089466 2.157034 11 H 3.396791 3.881991 3.416068 2.157034 1.089466 12 H 2.158661 3.430019 3.909635 3.415120 2.165689 13 H 2.165045 3.110855 4.367765 4.847399 4.312801 14 H 3.110855 2.165045 3.028920 4.312801 4.847399 15 S 2.578656 2.578656 3.918688 4.899552 4.899552 16 O 3.289585 3.289584 4.436094 5.332657 5.332658 17 O 3.706106 3.706106 5.040868 6.088097 6.088097 18 H 2.167651 3.311550 4.504376 4.828024 4.142335 19 H 3.311550 2.167652 2.801928 4.142335 4.828024 6 7 8 9 10 6 C 0.000000 7 C 2.557933 0.000000 8 C 3.752291 2.671313 0.000000 9 H 3.909635 4.612442 2.814888 0.000000 10 H 3.416068 5.367509 4.708928 2.486762 0.000000 11 H 2.158861 4.708928 5.367510 4.312770 2.484231 12 H 1.088317 2.814888 4.612442 4.997926 4.312770 13 H 3.028920 1.108561 3.256585 5.214638 5.923111 14 H 4.367765 3.256584 1.108561 3.106364 5.134537 15 S 3.918688 1.782414 1.782414 4.433467 5.917105 16 O 4.436094 2.639418 2.639417 4.896367 6.285984 17 O 5.040868 2.652277 2.652277 5.452374 7.101073 18 H 2.801928 1.107988 3.606222 5.419703 5.897078 19 H 4.504377 3.606222 1.107988 2.708963 4.880895 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 5.134537 3.106363 0.000000 14 H 5.923110 5.214638 3.510047 0.000000 15 S 5.917106 4.433467 2.434708 2.434708 0.000000 16 O 6.285984 4.896368 3.535316 3.535316 1.445328 17 O 7.101073 5.452373 2.745287 2.745288 1.445842 18 H 4.880895 2.708964 1.748478 4.304900 2.435887 19 H 5.897078 5.419703 4.304900 1.748478 2.435887 16 17 18 19 16 O 0.000000 17 O 2.490098 0.000000 18 H 2.781238 3.282410 0.000000 19 H 2.781238 3.282410 4.408769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098671 0.6908802 0.6145893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8183531909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989471872834E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 -0.000104148 0.000004884 0.000494120 2 6 -0.000104148 -0.000005037 0.000494117 3 6 -0.000157835 0.000027707 -0.000109605 4 6 -0.000210518 -0.000010554 -0.000773697 5 6 -0.000210518 0.000010768 -0.000773687 6 6 -0.000157832 -0.000027685 -0.000109604 7 6 -0.000106353 0.000072288 0.000893907 8 6 -0.000106348 -0.000072559 0.000893890 9 1 -0.000012768 0.000002400 -0.000009966 10 1 -0.000011084 0.000003676 -0.000111173 11 1 -0.000011084 -0.000003644 -0.000111173 12 1 -0.000012768 -0.000002398 -0.000009965 13 1 -0.000017432 0.000052451 0.000114800 14 1 -0.000017429 -0.000052486 0.000114786 15 16 0.000375912 -0.000000007 0.000134997 16 8 0.001693438 0.000000092 -0.000206363 17 8 -0.000794608 0.000000139 -0.001143602 18 1 -0.000017237 -0.000044987 0.000109102 19 1 -0.000017241 0.000044955 0.000109116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693438 RMS 0.000388389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010068983 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.14172 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722596 0.710753 -0.241225 2 6 0 -0.722550 -0.710729 -0.241434 3 6 0 -1.921224 -1.410599 -0.140741 4 6 0 -3.124407 -0.697688 -0.025298 5 6 0 -3.124453 0.697492 -0.025093 6 6 0 -1.921316 1.410516 -0.140326 7 6 0 0.631124 1.336569 -0.284773 8 6 0 0.631210 -1.336444 -0.285167 9 1 0 -1.927447 -2.498904 -0.138764 10 1 0 -4.063201 -1.242284 0.069645 11 1 0 -4.063281 1.241999 0.070009 12 1 0 -1.927609 2.498819 -0.138029 13 1 0 0.855726 1.764664 -1.282480 14 1 0 0.855841 -1.764231 -1.283000 15 16 0 1.726852 0.000034 0.150372 16 8 0 1.934779 -0.000170 1.580698 17 8 0 2.878732 0.000200 -0.723622 18 1 0 0.713426 2.199806 0.405107 19 1 0 0.713569 -2.199879 0.404459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421482 0.000000 3 C 2.438635 1.391681 0.000000 4 C 2.792674 2.411598 1.403289 0.000000 5 C 2.411598 2.792674 2.430059 1.395180 0.000000 6 C 1.391681 2.438635 2.821115 2.430059 1.403289 7 C 1.492012 2.454738 3.752620 4.278965 3.818404 8 C 2.454738 1.492012 2.557592 3.818404 4.278965 9 H 3.429877 2.158677 1.088324 2.165633 3.415068 10 H 3.882091 3.396949 2.158855 1.089464 2.157071 11 H 3.396949 3.882091 3.416007 2.157071 1.089464 12 H 2.158677 3.429877 3.909425 3.415068 2.165633 13 H 2.164727 3.114852 4.370048 4.846148 4.308330 14 H 3.114852 2.164727 3.023557 4.308330 4.846148 15 S 2.580361 2.580361 3.922128 4.904324 4.904324 16 O 3.299463 3.299463 4.452125 5.353608 5.353608 17 O 3.702318 3.702318 5.036832 6.083780 6.083780 18 H 2.167299 3.309268 4.502705 4.828010 4.143830 19 H 3.309268 2.167299 2.803986 4.143830 4.828010 6 7 8 9 10 6 C 0.000000 7 C 2.557592 0.000000 8 C 3.752620 2.673013 0.000000 9 H 3.909425 4.612857 2.814156 0.000000 10 H 3.416007 5.367753 4.708742 2.486759 0.000000 11 H 2.158855 4.708742 5.367753 4.312740 2.484283 12 H 1.088324 2.814156 4.612857 4.997723 4.312740 13 H 3.023557 1.108661 3.265258 5.218443 5.921640 14 H 4.370048 3.265258 1.108661 3.097695 5.128259 15 S 3.922128 1.782217 1.782217 4.436461 5.922379 16 O 4.452126 2.639388 2.639388 4.910907 6.308873 17 O 5.036832 2.651455 2.651455 5.448572 7.096722 18 H 2.803986 1.108100 3.603928 5.417368 5.897175 19 H 4.502706 3.603929 1.108100 2.712834 4.883299 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.128259 3.097694 0.000000 14 H 5.921639 5.218443 3.528895 0.000000 15 S 5.922379 4.436461 2.434305 2.434305 0.000000 16 O 6.308874 4.910908 3.532249 3.532249 1.445360 17 O 7.096722 5.448571 2.741935 2.741935 1.445923 18 H 4.883299 2.712835 1.748584 4.310867 2.435348 19 H 5.897175 5.417368 4.310867 1.748584 2.435348 16 17 18 19 16 O 0.000000 17 O 2.490168 0.000000 18 H 2.777339 3.286464 0.000000 19 H 2.777339 3.286464 4.399685 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5112009 0.6898399 0.6135808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7588325891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000221 0.000000 0.000348 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991446898666E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-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 -0.000099032 0.000005341 0.000470440 2 6 -0.000099032 -0.000005487 0.000470438 3 6 -0.000145941 0.000027073 -0.000106134 4 6 -0.000190756 -0.000010429 -0.000738900 5 6 -0.000190755 0.000010634 -0.000738892 6 6 -0.000145938 -0.000027051 -0.000106135 7 6 -0.000100760 0.000068280 0.000859300 8 6 -0.000100756 -0.000068540 0.000859283 9 1 -0.000011784 0.000002349 -0.000009628 10 1 -0.000008967 0.000003647 -0.000106016 11 1 -0.000008967 -0.000003616 -0.000106016 12 1 -0.000011784 -0.000002347 -0.000009628 13 1 -0.000016626 0.000049656 0.000111998 14 1 -0.000016623 -0.000049691 0.000111984 15 16 0.000349948 -0.000000007 0.000129515 16 8 0.001613025 0.000000089 -0.000216300 17 8 -0.000782069 0.000000131 -0.001083288 18 1 -0.000016590 -0.000044847 0.000103983 19 1 -0.000016593 0.000044815 0.000103997 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613025 RMS 0.000371181 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010640401 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.38602 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723727 0.710678 -0.234832 2 6 0 -0.723681 -0.710656 -0.235041 3 6 0 -1.923120 -1.410493 -0.142207 4 6 0 -3.127105 -0.697704 -0.035350 5 6 0 -3.127150 0.697511 -0.035145 6 6 0 -1.923211 1.410410 -0.141792 7 6 0 0.629630 1.337400 -0.273022 8 6 0 0.629717 -1.337279 -0.273416 9 1 0 -1.929298 -2.498805 -0.140345 10 1 0 -4.066567 -1.242307 0.052666 11 1 0 -4.066648 1.242027 0.053031 12 1 0 -1.929460 2.498721 -0.139611 13 1 0 0.853601 1.774114 -1.267237 14 1 0 0.853716 -1.773685 -1.267760 15 16 0 1.728407 0.000034 0.150961 16 8 0 1.951332 -0.000169 1.579061 17 8 0 2.871150 0.000202 -0.735070 18 1 0 0.710859 2.195124 0.424003 19 1 0 0.711001 -2.195203 0.423356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421333 0.000000 3 C 2.438542 1.391777 0.000000 4 C 2.792769 2.411740 1.403235 0.000000 5 C 2.411740 2.792769 2.429987 1.395215 0.000000 6 C 1.391777 2.438542 2.820904 2.429987 1.403235 7 C 1.491916 2.455081 3.752940 4.279158 3.818303 8 C 2.455081 1.491916 2.557254 3.818303 4.279158 9 H 3.429739 2.158694 1.088331 2.165579 3.415019 10 H 3.882187 3.397104 2.158849 1.089462 2.157106 11 H 3.397104 3.882187 3.415947 2.157106 1.089462 12 H 2.158694 3.429739 3.909220 3.415019 2.165579 13 H 2.164422 3.118866 4.372367 4.844941 4.303894 14 H 3.118866 2.164422 3.018210 4.303894 4.844940 15 S 2.582017 2.582017 3.925452 4.908925 4.908925 16 O 3.309298 3.309298 4.468014 5.374328 5.374328 17 O 3.698399 3.698399 5.032551 6.079123 6.079123 18 H 2.166952 3.306932 4.500990 4.827983 4.145356 19 H 3.306932 2.166952 2.806105 4.145356 4.827984 6 7 8 9 10 6 C 0.000000 7 C 2.557254 0.000000 8 C 3.752940 2.674679 0.000000 9 H 3.909220 4.613261 2.813433 0.000000 10 H 3.415947 5.367981 4.708548 2.486757 0.000000 11 H 2.158849 4.708548 5.367981 4.312711 2.484333 12 H 1.088331 2.813433 4.613261 4.997526 4.312711 13 H 3.018210 1.108759 3.273922 5.222284 5.920219 14 H 4.372367 3.273922 1.108759 3.089018 5.122018 15 S 3.925453 1.782027 1.782027 4.439353 5.927461 16 O 4.468015 2.639356 2.639356 4.925325 6.331500 17 O 5.032550 2.650660 2.650660 5.444541 7.091986 18 H 2.806105 1.108211 3.601506 5.414968 5.897255 19 H 4.500990 3.601506 1.108211 2.716821 4.885753 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.122018 3.089017 0.000000 14 H 5.920218 5.222283 3.547799 0.000000 15 S 5.927461 4.439353 2.433913 2.433913 0.000000 16 O 6.331500 4.925326 3.529095 3.529095 1.445395 17 O 7.091986 5.444541 2.738699 2.738699 1.445999 18 H 4.885753 2.716821 1.748690 4.316701 2.434826 19 H 5.897255 5.414969 4.316702 1.748690 2.434826 16 17 18 19 16 O 0.000000 17 O 2.490234 0.000000 18 H 2.773490 3.290591 0.000000 19 H 2.773490 3.290591 4.390327 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124699 0.6888377 0.6126091 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7014268983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993334569035E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.29D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-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 -0.000094045 0.000005814 0.000447420 2 6 -0.000094045 -0.000005952 0.000447416 3 6 -0.000134565 0.000026458 -0.000102592 4 6 -0.000172108 -0.000010281 -0.000704833 5 6 -0.000172108 0.000010477 -0.000704831 6 6 -0.000134563 -0.000026437 -0.000102598 7 6 -0.000095285 0.000064342 0.000824955 8 6 -0.000095281 -0.000064592 0.000824938 9 1 -0.000010848 0.000002301 -0.000009284 10 1 -0.000006979 0.000003618 -0.000100981 11 1 -0.000006979 -0.000003589 -0.000100982 12 1 -0.000010848 -0.000002299 -0.000009285 13 1 -0.000015859 0.000046865 0.000109167 14 1 -0.000015857 -0.000046898 0.000109154 15 16 0.000325301 -0.000000008 0.000124072 16 8 0.001534260 0.000000085 -0.000225056 17 8 -0.000768305 0.000000126 -0.001024454 18 1 -0.000015942 -0.000044653 0.000098880 19 1 -0.000015945 0.000044623 0.000098893 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534260 RMS 0.000354339 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011258070 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.63033 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724843 0.710604 -0.228465 2 6 0 -0.724797 -0.710584 -0.228674 3 6 0 -1.924945 -1.410390 -0.143689 4 6 0 -3.129667 -0.697720 -0.045388 5 6 0 -3.129712 0.697530 -0.045183 6 6 0 -1.925037 1.410307 -0.143275 7 6 0 0.628143 1.338212 -0.261212 8 6 0 0.628230 -1.338094 -0.261606 9 1 0 -1.931078 -2.498709 -0.141942 10 1 0 -4.069744 -1.242328 0.035729 11 1 0 -4.069825 1.242054 0.036094 12 1 0 -1.931241 2.498625 -0.141208 13 1 0 0.851516 1.783587 -1.251819 14 1 0 0.851632 -1.783162 -1.252345 15 16 0 1.729902 0.000034 0.151550 16 8 0 1.967826 -0.000169 1.577265 17 8 0 2.863367 0.000203 -0.746436 18 1 0 0.708284 2.190304 0.442982 19 1 0 0.708426 -2.190389 0.442336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421188 0.000000 3 C 2.438452 1.391871 0.000000 4 C 2.792861 2.411879 1.403181 0.000000 5 C 2.411879 2.792861 2.429917 1.395250 0.000000 6 C 1.391872 2.438452 2.820698 2.429917 1.403181 7 C 1.491823 2.455417 3.753250 4.279338 3.818196 8 C 2.455417 1.491823 2.556919 3.818196 4.279338 9 H 3.429604 2.158710 1.088337 2.165525 3.414971 10 H 3.882281 3.397254 2.158842 1.089460 2.157141 11 H 3.397254 3.882281 3.415888 2.157141 1.089460 12 H 2.158710 3.429604 3.909021 3.414971 2.165525 13 H 2.164129 3.122896 4.374720 4.843777 4.299497 14 H 3.122895 2.164129 3.012882 4.299497 4.843777 15 S 2.583621 2.583621 3.928660 4.913355 4.913355 16 O 3.319085 3.319084 4.483756 5.394814 5.394814 17 O 3.694349 3.694349 5.028022 6.074127 6.074127 18 H 2.166611 3.304541 4.499231 4.827945 4.146914 19 H 3.304542 2.166611 2.808285 4.146914 4.827946 6 7 8 9 10 6 C 0.000000 7 C 2.556919 0.000000 8 C 3.753250 2.676307 0.000000 9 H 3.909021 4.613654 2.812722 0.000000 10 H 3.415888 5.368194 4.708348 2.486755 0.000000 11 H 2.158842 4.708348 5.368194 4.312683 2.484382 12 H 1.088337 2.812722 4.613654 4.997334 4.312683 13 H 3.012881 1.108854 3.282571 5.226157 5.918847 14 H 4.374720 3.282571 1.108854 3.080337 5.115816 15 S 3.928660 1.781844 1.781844 4.442143 5.932350 16 O 4.483757 2.639320 2.639320 4.939618 6.353861 17 O 5.028022 2.649894 2.649894 5.440283 7.086868 18 H 2.808286 1.108319 3.598951 5.412505 5.897319 19 H 4.499231 3.598951 1.108319 2.720924 4.888257 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.115816 3.080337 0.000000 14 H 5.918846 5.226156 3.566749 0.000000 15 S 5.932350 4.442143 2.433530 2.433530 0.000000 16 O 6.353861 4.939619 3.525854 3.525854 1.445431 17 O 7.086868 5.440283 2.735583 2.735583 1.446071 18 H 4.888257 2.720924 1.748795 4.322397 2.434322 19 H 5.897320 5.412506 4.322397 1.748795 2.434322 16 17 18 19 16 O 0.000000 17 O 2.490298 0.000000 18 H 2.769696 3.294790 0.000000 19 H 2.769696 3.294790 4.380693 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136759 0.6878735 0.6116743 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6461367262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995136619331E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-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 -0.000089158 0.000006225 0.000425030 2 6 -0.000089157 -0.000006356 0.000425031 3 6 -0.000123775 0.000025864 -0.000098977 4 6 -0.000154505 -0.000010185 -0.000671506 5 6 -0.000154505 0.000010372 -0.000671495 6 6 -0.000123773 -0.000025844 -0.000098980 7 6 -0.000089944 0.000060507 0.000790882 8 6 -0.000089940 -0.000060746 0.000790866 9 1 -0.000009956 0.000002253 -0.000008938 10 1 -0.000005116 0.000003590 -0.000096065 11 1 -0.000005116 -0.000003562 -0.000096063 12 1 -0.000009955 -0.000002251 -0.000008937 13 1 -0.000015129 0.000044074 0.000106305 14 1 -0.000015125 -0.000044108 0.000106293 15 16 0.000301965 -0.000000007 0.000118655 16 8 0.001457143 0.000000086 -0.000232613 17 8 -0.000753359 0.000000115 -0.000967099 18 1 -0.000015295 -0.000044403 0.000093799 19 1 -0.000015299 0.000044375 0.000093813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457143 RMS 0.000337858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011923082 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.87463 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725943 0.710533 -0.222124 2 6 0 -0.725897 -0.710515 -0.222333 3 6 0 -1.926700 -1.410290 -0.145188 4 6 0 -3.132094 -0.697736 -0.055413 5 6 0 -3.132139 0.697549 -0.055208 6 6 0 -1.926792 1.410208 -0.144773 7 6 0 0.626664 1.339005 -0.249346 8 6 0 0.626751 -1.338891 -0.249740 9 1 0 -1.932788 -2.498616 -0.143553 10 1 0 -4.072734 -1.242349 0.018833 11 1 0 -4.072815 1.242079 0.019198 12 1 0 -1.932950 2.498532 -0.142818 13 1 0 0.849471 1.793078 -1.236227 14 1 0 0.849588 -1.792658 -1.236756 15 16 0 1.731339 0.000034 0.152139 16 8 0 1.984257 -0.000168 1.575309 17 8 0 2.855384 0.000204 -0.757719 18 1 0 0.705702 2.185346 0.462038 19 1 0 0.705844 -2.185436 0.461394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421047 0.000000 3 C 2.438365 1.391964 0.000000 4 C 2.792951 2.412013 1.403128 0.000000 5 C 2.412013 2.792951 2.429849 1.395284 0.000000 6 C 1.391964 2.438365 2.820498 2.429849 1.403128 7 C 1.491732 2.455745 3.753550 4.279507 3.818083 8 C 2.455745 1.491732 2.556588 3.818083 4.279507 9 H 3.429472 2.158726 1.088344 2.165473 3.414926 10 H 3.882372 3.397400 2.158835 1.089459 2.157175 11 H 3.397400 3.882372 3.415830 2.157175 1.089459 12 H 2.158726 3.429472 3.908828 3.414926 2.165473 13 H 2.163849 3.126938 4.377106 4.842658 4.295138 14 H 3.126938 2.163849 3.007574 4.295138 4.842658 15 S 2.585173 2.585173 3.931751 4.917615 4.917615 16 O 3.328820 3.328820 4.499349 5.415063 5.415063 17 O 3.690167 3.690167 5.023247 6.068792 6.068792 18 H 2.166278 3.302097 4.497428 4.827897 4.148507 19 H 3.302097 2.166278 2.810530 4.148507 4.827898 6 7 8 9 10 6 C 0.000000 7 C 2.556588 0.000000 8 C 3.753550 2.677895 0.000000 9 H 3.908828 4.614035 2.812024 0.000000 10 H 3.415830 5.368394 4.708143 2.486754 0.000000 11 H 2.158835 4.708143 5.368394 4.312656 2.484429 12 H 1.088344 2.812024 4.614035 4.997148 4.312656 13 H 3.007573 1.108946 3.291198 5.230061 5.917525 14 H 4.377106 3.291198 1.108946 3.071658 5.109657 15 S 3.931751 1.781668 1.781668 4.444829 5.937049 16 O 4.499349 2.639281 2.639281 4.953783 6.375953 17 O 5.023247 2.649155 2.649155 5.435797 7.081369 18 H 2.810530 1.108425 3.596262 5.409978 5.897370 19 H 4.497428 3.596263 1.108425 2.725146 4.890816 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.109657 3.071657 0.000000 14 H 5.917524 5.230060 3.585736 0.000000 15 S 5.937049 4.444829 2.433158 2.433158 0.000000 16 O 6.375953 4.953784 3.522528 3.522528 1.445469 17 O 7.081369 5.435796 2.732590 2.732590 1.446139 18 H 4.890816 2.725146 1.748900 4.327946 2.433836 19 H 5.897370 5.409978 4.327946 1.748900 2.433836 16 17 18 19 16 O 0.000000 17 O 2.490358 0.000000 18 H 2.765962 3.299058 0.000000 19 H 2.765962 3.299058 4.370782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148205 0.6869471 0.6107762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5929620913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996854748304E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-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 -0.000084393 0.000006625 0.000403257 2 6 -0.000084393 -0.000006751 0.000403251 3 6 -0.000113498 0.000025290 -0.000095304 4 6 -0.000137936 -0.000010085 -0.000638881 5 6 -0.000137936 0.000010264 -0.000638877 6 6 -0.000113497 -0.000025270 -0.000095306 7 6 -0.000084724 0.000056771 0.000757088 8 6 -0.000084721 -0.000057001 0.000757075 9 1 -0.000009111 0.000002207 -0.000008588 10 1 -0.000003373 0.000003563 -0.000091264 11 1 -0.000003373 -0.000003536 -0.000091265 12 1 -0.000009110 -0.000002205 -0.000008588 13 1 -0.000014458 0.000041291 0.000103415 14 1 -0.000014456 -0.000041322 0.000103404 15 16 0.000279873 -0.000000007 0.000113265 16 8 0.001381672 0.000000084 -0.000238966 17 8 -0.000737260 0.000000108 -0.000911222 18 1 -0.000014651 -0.000044099 0.000088746 19 1 -0.000014654 0.000044072 0.000088759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381672 RMS 0.000321728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012641212 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.11893 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727028 0.710463 -0.215808 2 6 0 -0.726982 -0.710447 -0.216017 3 6 0 -1.928384 -1.410193 -0.146701 4 6 0 -3.134386 -0.697751 -0.065425 5 6 0 -3.134431 0.697567 -0.065220 6 6 0 -1.928475 1.410111 -0.146287 7 6 0 0.625193 1.339777 -0.237425 8 6 0 0.625280 -1.339666 -0.237820 9 1 0 -1.934425 -2.498526 -0.145177 10 1 0 -4.075537 -1.242369 0.001978 11 1 0 -4.075617 1.242104 0.002343 12 1 0 -1.934588 2.498443 -0.144442 13 1 0 0.847465 1.802582 -1.220463 14 1 0 0.847582 -1.802167 -1.220994 15 16 0 1.732717 0.000034 0.152726 16 8 0 2.000623 -0.000167 1.573192 17 8 0 2.847201 0.000206 -0.768916 18 1 0 0.703115 2.180247 0.481166 19 1 0 0.703256 -2.180343 0.480524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420910 0.000000 3 C 2.438281 1.392055 0.000000 4 C 2.793037 2.412143 1.403075 0.000000 5 C 2.412143 2.793037 2.429783 1.395319 0.000000 6 C 1.392055 2.438281 2.820304 2.429783 1.403075 7 C 1.491645 2.456064 3.753840 4.279666 3.817966 8 C 2.456064 1.491645 2.556262 3.817966 4.279666 9 H 3.429345 2.158741 1.088350 2.165422 3.414882 10 H 3.882460 3.397541 2.158828 1.089457 2.157209 11 H 3.397541 3.882460 3.415773 2.157209 1.089457 12 H 2.158741 3.429345 3.908641 3.414882 2.165422 13 H 2.163581 3.130992 4.379523 4.841582 4.290821 14 H 3.130991 2.163581 3.002288 4.290821 4.841582 15 S 2.586671 2.586671 3.934724 4.921705 4.921705 16 O 3.338501 3.338501 4.514787 5.435071 5.435072 17 O 3.685852 3.685853 5.018226 6.063120 6.063120 18 H 2.165951 3.299599 4.495583 4.827841 4.150137 19 H 3.299599 2.165951 2.812841 4.150137 4.827841 6 7 8 9 10 6 C 0.000000 7 C 2.556262 0.000000 8 C 3.753840 2.679442 0.000000 9 H 3.908641 4.614403 2.811339 0.000000 10 H 3.415773 5.368580 4.707934 2.486753 0.000000 11 H 2.158828 4.707934 5.368580 4.312630 2.484473 12 H 1.088350 2.811339 4.614403 4.996968 4.312630 13 H 3.002288 1.109034 3.299799 5.233993 5.916252 14 H 4.379523 3.299799 1.109034 3.062983 5.103541 15 S 3.934724 1.781499 1.781499 4.447412 5.941557 16 O 4.514787 2.639240 2.639240 4.967816 6.397772 17 O 5.018226 2.648444 2.648444 5.431083 7.075491 18 H 2.812841 1.108529 3.593437 5.407388 5.897409 19 H 4.495583 3.593437 1.108529 2.729488 4.893431 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.103541 3.062982 0.000000 14 H 5.916252 5.233992 3.604749 0.000000 15 S 5.941557 4.447412 2.432796 2.432796 0.000000 16 O 6.397773 4.967816 3.519117 3.519117 1.445509 17 O 7.075491 5.431083 2.729725 2.729725 1.446202 18 H 4.893431 2.729488 1.749003 4.333341 2.433369 19 H 5.897409 5.407388 4.333341 1.749003 2.433369 16 17 18 19 16 O 0.000000 17 O 2.490414 0.000000 18 H 2.762291 3.303391 0.000000 19 H 2.762291 3.303391 4.360591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5159054 0.6860586 0.6099146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5419032457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000196 0.000000 0.000373 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998490615326E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-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 -0.000079802 0.000007098 0.000382097 2 6 -0.000079802 -0.000007216 0.000382097 3 6 -0.000103665 0.000024736 -0.000091585 4 6 -0.000122417 -0.000009915 -0.000606947 5 6 -0.000122417 0.000010086 -0.000606942 6 6 -0.000103663 -0.000024716 -0.000091593 7 6 -0.000079620 0.000053105 0.000723581 8 6 -0.000079616 -0.000053323 0.000723567 9 1 -0.000008309 0.000002163 -0.000008235 10 1 -0.000001746 0.000003537 -0.000086581 11 1 -0.000001746 -0.000003511 -0.000086582 12 1 -0.000008309 -0.000002162 -0.000008237 13 1 -0.000013801 0.000038527 0.000100499 14 1 -0.000013799 -0.000038558 0.000100488 15 16 0.000258941 -0.000000007 0.000107928 16 8 0.001307841 0.000000079 -0.000244210 17 8 -0.000720053 0.000000103 -0.000856795 18 1 -0.000014008 -0.000043738 0.000083717 19 1 -0.000014011 0.000043713 0.000083730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307841 RMS 0.000305940 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 = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013423087 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.36324 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728095 0.710396 -0.209516 2 6 0 -0.728049 -0.710381 -0.209725 3 6 0 -1.929995 -1.410100 -0.148229 4 6 0 -3.136543 -0.697767 -0.075422 5 6 0 -3.136588 0.697585 -0.075217 6 6 0 -1.930087 1.410018 -0.147814 7 6 0 0.623730 1.340526 -0.225452 8 6 0 0.623817 -1.340419 -0.225847 9 1 0 -1.935991 -2.498438 -0.146814 10 1 0 -4.078153 -1.242388 -0.014836 11 1 0 -4.078234 1.242128 -0.014471 12 1 0 -1.936153 2.498356 -0.146079 13 1 0 0.845497 1.812094 -1.204528 14 1 0 0.845615 -1.811684 -1.205062 15 16 0 1.734035 0.000034 0.153313 16 8 0 2.016920 -0.000166 1.570913 17 8 0 2.838822 0.000207 -0.780025 18 1 0 0.700523 2.175009 0.500360 19 1 0 0.700665 -2.175110 0.499719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420777 0.000000 3 C 2.438200 1.392143 0.000000 4 C 2.793121 2.412269 1.403024 0.000000 5 C 2.412269 2.793121 2.429719 1.395352 0.000000 6 C 1.392143 2.438200 2.820118 2.429719 1.403024 7 C 1.491560 2.456374 3.754120 4.279813 3.817845 8 C 2.456374 1.491560 2.555942 3.817845 4.279813 9 H 3.429222 2.158757 1.088356 2.165373 3.414840 10 H 3.882545 3.397677 2.158820 1.089455 2.157241 11 H 3.397677 3.882545 3.415718 2.157241 1.089455 12 H 2.158757 3.429222 3.908461 3.414840 2.165373 13 H 2.163326 3.135054 4.381970 4.840550 4.286546 14 H 3.135054 2.163326 2.997028 4.286546 4.840550 15 S 2.588116 2.588116 3.937578 4.925624 4.925624 16 O 3.348124 3.348124 4.530067 5.454837 5.454837 17 O 3.681405 3.681405 5.012958 6.057113 6.057113 18 H 2.165633 3.297046 4.493695 4.827778 4.151806 19 H 3.297046 2.165633 2.815218 4.151806 4.827778 6 7 8 9 10 6 C 0.000000 7 C 2.555942 0.000000 8 C 3.754120 2.680945 0.000000 9 H 3.908461 4.614760 2.810671 0.000000 10 H 3.415718 5.368754 4.707724 2.486753 0.000000 11 H 2.158820 4.707724 5.368754 4.312604 2.484516 12 H 1.088356 2.810671 4.614760 4.996794 4.312604 13 H 2.997028 1.109120 3.308368 5.237950 5.915028 14 H 4.381969 3.308368 1.109120 3.054316 5.097472 15 S 3.937578 1.781336 1.781336 4.449891 5.945874 16 O 4.530067 2.639197 2.639197 4.981712 6.419318 17 O 5.012958 2.647761 2.647761 5.426142 7.069236 18 H 2.815218 1.108630 3.590472 5.404734 5.897438 19 H 4.493695 3.590472 1.108630 2.733953 4.896104 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.097472 3.054316 0.000000 14 H 5.915028 5.237950 3.623778 0.000000 15 S 5.945874 4.449891 2.432446 2.432446 0.000000 16 O 6.419318 4.981713 3.515621 3.515621 1.445550 17 O 7.069236 5.426142 2.726991 2.726991 1.446262 18 H 4.896104 2.733953 1.749104 4.338575 2.432921 19 H 5.897438 5.404734 4.338575 1.749104 2.432921 16 17 18 19 16 O 0.000000 17 O 2.490468 0.000000 18 H 2.758690 3.307789 0.000000 19 H 2.758690 3.307789 4.350119 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169320 0.6852076 0.6090895 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4929591210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100004583736 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.10D-03 Max=4.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.61D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075302 0.000007453 0.000361512 2 6 -0.000075302 -0.000007564 0.000361506 3 6 -0.000094440 0.000024204 -0.000087803 4 6 -0.000107817 -0.000009840 -0.000575699 5 6 -0.000107817 0.000010002 -0.000575697 6 6 -0.000094438 -0.000024185 -0.000087805 7 6 -0.000074651 0.000049579 0.000690359 8 6 -0.000074648 -0.000049787 0.000690347 9 1 -0.000007550 0.000002121 -0.000007881 10 1 -0.000000232 0.000003510 -0.000082014 11 1 -0.000000231 -0.000003486 -0.000082015 12 1 -0.000007550 -0.000002120 -0.000007880 13 1 -0.000013172 0.000035770 0.000097550 14 1 -0.000013168 -0.000035800 0.000097540 15 16 0.000239228 -0.000000007 0.000102675 16 8 0.001235623 0.000000081 -0.000248341 17 8 -0.000701794 0.000000093 -0.000803817 18 1 -0.000013367 -0.000043321 0.000078724 19 1 -0.000013371 0.000043297 0.000078738 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235623 RMS 0.000290488 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 = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014266540 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.60754 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729145 0.710330 -0.203247 2 6 0 -0.729099 -0.710318 -0.203457 3 6 0 -1.931535 -1.410009 -0.149770 4 6 0 -3.138565 -0.697782 -0.085405 5 6 0 -3.138611 0.697603 -0.085200 6 6 0 -1.931626 1.409928 -0.149356 7 6 0 0.622276 1.341253 -0.213428 8 6 0 0.622363 -1.341149 -0.213823 9 1 0 -1.937484 -2.498354 -0.148462 10 1 0 -4.080585 -1.242406 -0.031611 11 1 0 -4.080666 1.242151 -0.031246 12 1 0 -1.937646 2.498272 -0.147727 13 1 0 0.843566 1.821609 -1.188424 14 1 0 0.843684 -1.821204 -1.188960 15 16 0 1.735295 0.000034 0.153898 16 8 0 2.033146 -0.000165 1.568473 17 8 0 2.830245 0.000208 -0.791044 18 1 0 0.697929 2.169629 0.519612 19 1 0 0.698070 -2.169736 0.518973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420648 0.000000 3 C 2.438122 1.392229 0.000000 4 C 2.793201 2.412389 1.402973 0.000000 5 C 2.412389 2.793201 2.429657 1.395386 0.000000 6 C 1.392229 2.438122 2.819937 2.429657 1.402973 7 C 1.491478 2.456675 3.754390 4.279951 3.817721 8 C 2.456675 1.491478 2.555629 3.817721 4.279951 9 H 3.429102 2.158772 1.088362 2.165325 3.414799 10 H 3.882626 3.397809 2.158812 1.089454 2.157273 11 H 3.397809 3.882626 3.415665 2.157273 1.089454 12 H 2.158772 3.429102 3.908287 3.414799 2.165325 13 H 2.163084 3.139122 4.384443 4.839561 4.282315 14 H 3.139122 2.163084 2.991795 4.282315 4.839561 15 S 2.589505 2.589505 3.940314 4.929374 4.929374 16 O 3.357685 3.357685 4.545186 5.474357 5.474357 17 O 3.676824 3.676824 5.007444 6.050770 6.050770 18 H 2.165322 3.294439 4.491766 4.827710 4.153516 19 H 3.294439 2.165322 2.817663 4.153516 4.827710 6 7 8 9 10 6 C 0.000000 7 C 2.555629 0.000000 8 C 3.754390 2.682402 0.000000 9 H 3.908287 4.615103 2.810020 0.000000 10 H 3.415665 5.368915 4.707512 2.486753 0.000000 11 H 2.158812 4.707512 5.368915 4.312580 2.484557 12 H 1.088362 2.810020 4.615103 4.996627 4.312580 13 H 2.991795 1.109202 3.316899 5.241931 5.913854 14 H 4.384443 3.316899 1.109202 3.045664 5.091453 15 S 3.940314 1.781181 1.781181 4.452266 5.950002 16 O 4.545187 2.639153 2.639153 4.995470 6.440586 17 O 5.007444 2.647106 2.647106 5.420975 7.062606 18 H 2.817663 1.108728 3.587367 5.402017 5.897459 19 H 4.491766 3.587367 1.108728 2.738541 4.898839 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.091453 3.045663 0.000000 14 H 5.913854 5.241931 3.642813 0.000000 15 S 5.950002 4.452266 2.432107 2.432107 0.000000 16 O 6.440586 4.995471 3.512043 3.512043 1.445593 17 O 7.062606 5.420975 2.724391 2.724391 1.446317 18 H 4.898839 2.738541 1.749204 4.343640 2.432492 19 H 5.897459 5.402018 4.343640 1.749204 2.432492 16 17 18 19 16 O 0.000000 17 O 2.490519 0.000000 18 H 2.755162 3.312246 0.000000 19 H 2.755162 3.312246 4.339365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5179020 0.6843943 0.6083007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4461299661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100152198628 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070964 0.000007869 0.000341501 2 6 -0.000070964 -0.000007975 0.000341499 3 6 -0.000085645 0.000023693 -0.000083995 4 6 -0.000094198 -0.000009702 -0.000545120 5 6 -0.000094198 0.000009856 -0.000545114 6 6 -0.000085643 -0.000023674 -0.000084001 7 6 -0.000069796 0.000046141 0.000657430 8 6 -0.000069793 -0.000046340 0.000657420 9 1 -0.000006834 0.000002081 -0.000007524 10 1 0.000001179 0.000003486 -0.000077547 11 1 0.000001179 -0.000003463 -0.000077548 12 1 -0.000006834 -0.000002079 -0.000007525 13 1 -0.000012576 0.000033037 0.000094575 14 1 -0.000012574 -0.000033065 0.000094566 15 16 0.000220590 -0.000000007 0.000097476 16 8 0.001165021 0.000000076 -0.000251362 17 8 -0.000682485 0.000000087 -0.000752273 18 1 -0.000012730 -0.000042846 0.000073765 19 1 -0.000012733 0.000042823 0.000073777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165021 RMS 0.000275359 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015184393 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.85184 # 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 -0.730177 0.710267 -0.197002 2 6 0 -0.730131 -0.710256 -0.197211 3 6 0 -1.933001 -1.409923 -0.151324 4 6 0 -3.140454 -0.697797 -0.095373 5 6 0 -3.140499 0.697621 -0.095168 6 6 0 -1.933093 1.409842 -0.150909 7 6 0 0.620831 1.341955 -0.201355 8 6 0 0.620918 -1.341855 -0.201750 9 1 0 -1.938905 -2.498274 -0.150122 10 1 0 -4.082832 -1.242424 -0.048347 11 1 0 -4.082913 1.242173 -0.047981 12 1 0 -1.939067 2.498192 -0.149387 13 1 0 0.841671 1.831122 -1.172152 14 1 0 0.841790 -1.830722 -1.172692 15 16 0 1.736495 0.000034 0.154482 16 8 0 2.049298 -0.000164 1.565871 17 8 0 2.821474 0.000210 -0.801970 18 1 0 0.695333 2.164107 0.538918 19 1 0 0.695473 -2.164221 0.538281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420523 0.000000 3 C 2.438048 1.392313 0.000000 4 C 2.793279 2.412505 1.402924 0.000000 5 C 2.412505 2.793279 2.429598 1.395418 0.000000 6 C 1.392313 2.438048 2.819764 2.429598 1.402924 7 C 1.491399 2.456967 3.754649 4.280079 3.817597 8 C 2.456967 1.491399 2.555324 3.817597 4.280079 9 H 3.428987 2.158786 1.088368 2.165279 3.414761 10 H 3.882705 3.397936 2.158804 1.089453 2.157303 11 H 3.397936 3.882705 3.415613 2.157303 1.089453 12 H 2.158786 3.428987 3.908120 3.414761 2.165279 13 H 2.162855 3.143195 4.386943 4.838616 4.278131 14 H 3.143195 2.162855 2.986592 4.278131 4.838616 15 S 2.590838 2.590838 3.942930 4.932953 4.932953 16 O 3.367182 3.367182 4.560141 5.493628 5.493628 17 O 3.672110 3.672110 5.001685 6.044094 6.044094 18 H 2.165019 3.291777 4.489796 4.827637 4.155268 19 H 3.291778 2.165019 2.820177 4.155268 4.827637 6 7 8 9 10 6 C 0.000000 7 C 2.555324 0.000000 8 C 3.754649 2.683810 0.000000 9 H 3.908120 4.615433 2.809388 0.000000 10 H 3.415613 5.369066 4.707301 2.486754 0.000000 11 H 2.158804 4.707301 5.369066 4.312556 2.484596 12 H 1.088368 2.809388 4.615433 4.996466 4.312556 13 H 2.986592 1.109280 3.325386 5.245933 5.912729 14 H 4.386943 3.325386 1.109280 3.037028 5.085485 15 S 3.942930 1.781033 1.781033 4.454536 5.953941 16 O 4.560141 2.639108 2.639108 5.009086 6.461573 17 O 5.001684 2.646479 2.646479 5.415582 7.055603 18 H 2.820178 1.108824 3.584118 5.399239 5.897474 19 H 4.489796 3.584118 1.108824 2.743253 4.901637 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.085485 3.037028 0.000000 14 H 5.912728 5.245933 3.661844 0.000000 15 S 5.953941 4.454536 2.431779 2.431779 0.000000 16 O 6.461573 5.009086 3.508382 3.508382 1.445637 17 O 7.055603 5.415582 2.721928 2.721928 1.446367 18 H 4.901637 2.743253 1.749302 4.348530 2.432082 19 H 5.897474 5.399239 4.348531 1.749302 2.432082 16 17 18 19 16 O 0.000000 17 O 2.490568 0.000000 18 H 2.751713 3.316762 0.000000 19 H 2.751713 3.316762 4.328328 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188168 0.6836183 0.6075481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4014152506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100292058660 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066758 0.000008253 0.000322033 2 6 -0.000066758 -0.000008352 0.000322028 3 6 -0.000077353 0.000023204 -0.000080155 4 6 -0.000081483 -0.000009583 -0.000515187 5 6 -0.000081484 0.000009729 -0.000515185 6 6 -0.000077351 -0.000023185 -0.000080159 7 6 -0.000065068 0.000042831 0.000624796 8 6 -0.000065065 -0.000043019 0.000624784 9 1 -0.000006160 0.000002042 -0.000007165 10 1 0.000002485 0.000003463 -0.000073182 11 1 0.000002485 -0.000003441 -0.000073184 12 1 -0.000006159 -0.000002040 -0.000007165 13 1 -0.000012009 0.000030321 0.000091570 14 1 -0.000012007 -0.000030350 0.000091562 15 16 0.000203051 -0.000000008 0.000092352 16 8 0.001096006 0.000000074 -0.000253300 17 8 -0.000662178 0.000000082 -0.000702145 18 1 -0.000012096 -0.000042312 0.000068844 19 1 -0.000012098 0.000042292 0.000068858 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096006 RMS 0.000260544 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016184439 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.09614 # 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 -0.731191 0.710206 -0.190778 2 6 0 -0.731145 -0.710197 -0.190987 3 6 0 -1.934395 -1.409839 -0.152890 4 6 0 -3.142208 -0.697811 -0.105328 5 6 0 -3.142254 0.697638 -0.105123 6 6 0 -1.934486 1.409759 -0.152475 7 6 0 0.619394 1.342632 -0.189236 8 6 0 0.619481 -1.342536 -0.189631 9 1 0 -1.940253 -2.498196 -0.151791 10 1 0 -4.084897 -1.242440 -0.065043 11 1 0 -4.084977 1.242194 -0.064678 12 1 0 -1.940415 2.498115 -0.151056 13 1 0 0.839812 1.840627 -1.155716 14 1 0 0.839932 -1.840232 -1.156258 15 16 0 1.737637 0.000034 0.155063 16 8 0 2.065372 -0.000163 1.563106 17 8 0 2.812508 0.000211 -0.812802 18 1 0 0.692736 2.158444 0.558271 19 1 0 0.692877 -2.158564 0.557635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420403 0.000000 3 C 2.437976 1.392394 0.000000 4 C 2.793353 2.412617 1.402876 0.000000 5 C 2.412617 2.793353 2.429541 1.395450 0.000000 6 C 1.392394 2.437976 2.819598 2.429541 1.402876 7 C 1.491323 2.457247 3.754898 4.280199 3.817471 8 C 2.457247 1.491323 2.555027 3.817471 4.280199 9 H 3.428877 2.158800 1.088373 2.165235 3.414724 10 H 3.882780 3.398058 2.158796 1.089451 2.157333 11 H 3.398058 3.882780 3.415562 2.157333 1.089451 12 H 2.158800 3.428877 3.907959 3.414724 2.165235 13 H 2.162639 3.147271 4.389467 4.837714 4.273993 14 H 3.147271 2.162639 2.981421 4.273993 4.837714 15 S 2.592115 2.592115 3.945427 4.936363 4.936363 16 O 3.376610 3.376610 4.574928 5.512647 5.512647 17 O 3.667262 3.667262 4.995680 6.037086 6.037086 18 H 2.164725 3.289062 4.487785 4.827563 4.157066 19 H 3.289062 2.164725 2.822763 4.157066 4.827563 6 7 8 9 10 6 C 0.000000 7 C 2.555027 0.000000 8 C 3.754898 2.685167 0.000000 9 H 3.907959 4.615751 2.808776 0.000000 10 H 3.415562 5.369206 4.707092 2.486755 0.000000 11 H 2.158796 4.707092 5.369206 4.312534 2.484633 12 H 1.088373 2.808776 4.615751 4.996311 4.312534 13 H 2.981421 1.109355 3.333825 5.249954 5.911652 14 H 4.389466 3.333825 1.109355 3.028415 5.079571 15 S 3.945427 1.780892 1.780892 4.456701 5.957691 16 O 4.574928 2.639063 2.639063 5.022556 6.482278 17 O 4.995680 2.645879 2.645879 5.409964 7.048228 18 H 2.822763 1.108916 3.580724 5.396399 5.897483 19 H 4.487785 3.580724 1.108916 2.748091 4.904501 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.079571 3.028415 0.000000 14 H 5.911651 5.249953 3.680859 0.000000 15 S 5.957691 4.456701 2.431464 2.431464 0.000000 16 O 6.482278 5.022556 3.504640 3.504640 1.445682 17 O 7.048228 5.409964 2.719605 2.719605 1.446414 18 H 4.904501 2.748091 1.749397 4.353239 2.431693 19 H 5.897484 5.396399 4.353239 1.749397 2.431693 16 17 18 19 16 O 0.000000 17 O 2.490613 0.000000 18 H 2.748346 3.321332 0.000000 19 H 2.748346 3.321332 4.317008 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196781 0.6828796 0.6068316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3588136946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100424311198 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 -0.000062695 0.000008625 0.000303082 2 6 -0.000062695 -0.000008719 0.000303080 3 6 -0.000069535 0.000022736 -0.000076285 4 6 -0.000069654 -0.000009463 -0.000485885 5 6 -0.000069654 0.000009601 -0.000485879 6 6 -0.000069534 -0.000022718 -0.000076291 7 6 -0.000060458 0.000039644 0.000592454 8 6 -0.000060455 -0.000039822 0.000592443 9 1 -0.000005525 0.000002005 -0.000006805 10 1 0.000003692 0.000003440 -0.000068918 11 1 0.000003692 -0.000003419 -0.000068918 12 1 -0.000005525 -0.000002003 -0.000006806 13 1 -0.000011471 0.000027631 0.000088537 14 1 -0.000011469 -0.000027656 0.000088529 15 16 0.000186576 -0.000000006 0.000087302 16 8 0.001028556 0.000000072 -0.000254182 17 8 -0.000640912 0.000000074 -0.000653402 18 1 -0.000011465 -0.000041721 0.000063967 19 1 -0.000011467 0.000041702 0.000063978 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028556 RMS 0.000246034 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 = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017279866 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.34045 # 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 -0.732185 0.710147 -0.184574 2 6 0 -0.732139 -0.710141 -0.184783 3 6 0 -1.935714 -1.409760 -0.154466 4 6 0 -3.143829 -0.697825 -0.115268 5 6 0 -3.143875 0.697655 -0.115062 6 6 0 -1.935806 1.409679 -0.154052 7 6 0 0.617967 1.343282 -0.177071 8 6 0 0.618055 -1.343190 -0.177467 9 1 0 -1.941527 -2.498122 -0.153469 10 1 0 -4.086779 -1.242455 -0.081702 11 1 0 -4.086859 1.242214 -0.081337 12 1 0 -1.941689 2.498041 -0.152734 13 1 0 0.837987 1.850119 -1.139118 14 1 0 0.838107 -1.849729 -1.139662 15 16 0 1.738719 0.000034 0.155643 16 8 0 2.081366 -0.000162 1.560179 17 8 0 2.803350 0.000212 -0.823538 18 1 0 0.690141 2.152639 0.577664 19 1 0 0.690281 -2.152765 0.577030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420288 0.000000 3 C 2.437908 1.392472 0.000000 4 C 2.793424 2.412723 1.402829 0.000000 5 C 2.412723 2.793424 2.429486 1.395481 0.000000 6 C 1.392472 2.437908 2.819439 2.429486 1.402829 7 C 1.491250 2.457518 3.755135 4.280310 3.817346 8 C 2.457518 1.491250 2.554740 3.817346 4.280310 9 H 3.428771 2.158814 1.088378 2.165192 3.414690 10 H 3.882851 3.398174 2.158787 1.089450 2.157361 11 H 3.398174 3.882851 3.415514 2.157361 1.089450 12 H 2.158814 3.428771 3.907806 3.414690 2.165192 13 H 2.162436 3.151346 4.392012 4.836854 4.269905 14 H 3.151346 2.162436 2.976285 4.269905 4.836854 15 S 2.593333 2.593333 3.947803 4.939603 4.939603 16 O 3.385967 3.385967 4.589543 5.531412 5.531412 17 O 3.662280 3.662280 4.989430 6.029747 6.029747 18 H 2.164440 3.286292 4.485735 4.827487 4.158909 19 H 3.286292 2.164441 2.825419 4.158909 4.827487 6 7 8 9 10 6 C 0.000000 7 C 2.554740 0.000000 8 C 3.755135 2.686472 0.000000 9 H 3.907806 4.616054 2.808185 0.000000 10 H 3.415514 5.369336 4.706886 2.486756 0.000000 11 H 2.158787 4.706886 5.369336 4.312512 2.484669 12 H 1.088378 2.808185 4.616054 4.996163 4.312512 13 H 2.976285 1.109426 3.342210 5.253989 5.910623 14 H 4.392012 3.342210 1.109426 3.019828 5.073713 15 S 3.947803 1.780758 1.780758 4.458760 5.961253 16 O 4.589543 2.639018 2.639018 5.035878 6.502697 17 O 4.989430 2.645308 2.645308 5.404121 7.040484 18 H 2.825419 1.109006 3.577183 5.393498 5.897490 19 H 4.485735 3.577183 1.109006 2.753056 4.907432 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 5.073713 3.019827 0.000000 14 H 5.910623 5.253989 3.699848 0.000000 15 S 5.961253 4.458760 2.431160 2.431160 0.000000 16 O 6.502698 5.035878 3.500819 3.500819 1.445728 17 O 7.040484 5.404121 2.717425 2.717425 1.446456 18 H 4.907432 2.753056 1.749490 4.357758 2.431323 19 H 5.897491 5.393498 4.357759 1.749490 2.431323 16 17 18 19 16 O 0.000000 17 O 2.490656 0.000000 18 H 2.745068 3.325953 0.000000 19 H 2.745068 3.325953 4.305404 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204871 0.6821782 0.6061512 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3183244155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100549098340 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 -0.000058786 0.000009010 0.000284631 2 6 -0.000058785 -0.000009097 0.000284624 3 6 -0.000062162 0.000022291 -0.000072395 4 6 -0.000058692 -0.000009323 -0.000457182 5 6 -0.000058693 0.000009454 -0.000457181 6 6 -0.000062161 -0.000022274 -0.000072399 7 6 -0.000055963 0.000036578 0.000560404 8 6 -0.000055960 -0.000036746 0.000560393 9 1 -0.000004930 0.000001969 -0.000006446 10 1 0.000004803 0.000003418 -0.000064751 11 1 0.000004803 -0.000003399 -0.000064752 12 1 -0.000004930 -0.000001967 -0.000006446 13 1 -0.000010959 0.000024965 0.000085475 14 1 -0.000010957 -0.000024992 0.000085468 15 16 0.000171129 -0.000000007 0.000082328 16 8 0.000962645 0.000000069 -0.000254033 17 8 -0.000618722 0.000000070 -0.000606011 18 1 -0.000010838 -0.000041071 0.000059130 19 1 -0.000010842 0.000041053 0.000059144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962645 RMS 0.000231815 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 = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018492052 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.58475 # 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 -0.733160 0.710091 -0.178390 2 6 0 -0.733114 -0.710086 -0.178599 3 6 0 -1.936959 -1.409684 -0.156053 4 6 0 -3.145317 -0.697839 -0.125193 5 6 0 -3.145362 0.697671 -0.124988 6 6 0 -1.937051 1.409604 -0.155638 7 6 0 0.616550 1.343905 -0.164864 8 6 0 0.616637 -1.343817 -0.165259 9 1 0 -1.942728 -2.498051 -0.155156 10 1 0 -4.088479 -1.242469 -0.098324 11 1 0 -4.088559 1.242233 -0.097959 12 1 0 -1.942890 2.497971 -0.154421 13 1 0 0.836196 1.859593 -1.122359 14 1 0 0.836317 -1.859208 -1.122907 15 16 0 1.739743 0.000033 0.156220 16 8 0 2.097277 -0.000161 1.557088 17 8 0 2.794001 0.000214 -0.834176 18 1 0 0.687549 2.146693 0.597091 19 1 0 0.687688 -2.146824 0.596459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420178 0.000000 3 C 2.437843 1.392547 0.000000 4 C 2.793492 2.412825 1.402784 0.000000 5 C 2.412825 2.793492 2.429434 1.395510 0.000000 6 C 1.392547 2.437843 2.819288 2.429434 1.402784 7 C 1.491181 2.457776 3.755362 4.280413 3.817223 8 C 2.457776 1.491181 2.554463 3.817223 4.280413 9 H 3.428669 2.158827 1.088383 2.165152 3.414657 10 H 3.882920 3.398286 2.158779 1.089449 2.157389 11 H 3.398286 3.882920 3.415467 2.157389 1.089449 12 H 2.158827 3.428669 3.907659 3.414657 2.165152 13 H 2.162247 3.155419 4.394577 4.836036 4.265867 14 H 3.155419 2.162247 2.971185 4.265867 4.836036 15 S 2.594493 2.594493 3.950058 4.942674 4.942674 16 O 3.395250 3.395250 4.603984 5.549920 5.549920 17 O 3.657164 3.657164 4.982936 6.022078 6.022078 18 H 2.164165 3.283469 4.483646 4.827413 4.160801 19 H 3.283469 2.164165 2.828149 4.160801 4.827413 6 7 8 9 10 6 C 0.000000 7 C 2.554463 0.000000 8 C 3.755362 2.687722 0.000000 9 H 3.907659 4.616344 2.807617 0.000000 10 H 3.415467 5.369456 4.706683 2.486757 0.000000 11 H 2.158779 4.706683 5.369456 4.312492 2.484702 12 H 1.088383 2.807617 4.616344 4.996022 4.312492 13 H 2.971185 1.109493 3.350534 5.258038 5.909641 14 H 4.394577 3.350534 1.109493 3.011271 5.067913 15 S 3.950058 1.780631 1.780631 4.460714 5.964627 16 O 4.603984 2.638974 2.638974 5.049047 6.522829 17 O 4.982936 2.644764 2.644764 5.398055 7.032373 18 H 2.828149 1.109092 3.573495 5.390536 5.897496 19 H 4.483647 3.573495 1.109092 2.758147 4.910433 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.067913 3.011271 0.000000 14 H 5.909641 5.258038 3.718801 0.000000 15 S 5.964627 4.460715 2.430869 2.430869 0.000000 16 O 6.522829 5.049047 3.496920 3.496920 1.445774 17 O 7.032372 5.398055 2.715390 2.715390 1.446494 18 H 4.910433 2.758147 1.749581 4.362083 2.430973 19 H 5.897496 5.390536 4.362083 1.749581 2.430973 16 17 18 19 16 O 0.000000 17 O 2.490696 0.000000 18 H 2.741881 3.330622 0.000000 19 H 2.741881 3.330622 4.293517 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212453 0.6815138 0.6055066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2799467241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100666556652 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-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 -0.000054997 0.000009328 0.000266648 2 6 -0.000054996 -0.000009411 0.000266649 3 6 -0.000055298 0.000021870 -0.000068480 4 6 -0.000048534 -0.000009236 -0.000429071 5 6 -0.000048534 0.000009359 -0.000429067 6 6 -0.000055297 -0.000021854 -0.000068490 7 6 -0.000051591 0.000033657 0.000528637 8 6 -0.000051589 -0.000033817 0.000528629 9 1 -0.000004375 0.000001935 -0.000006085 10 1 0.000005823 0.000003397 -0.000060675 11 1 0.000005823 -0.000003379 -0.000060676 12 1 -0.000004374 -0.000001934 -0.000006087 13 1 -0.000010471 0.000022329 0.000082382 14 1 -0.000010470 -0.000022351 0.000082374 15 16 0.000156683 -0.000000006 0.000077439 16 8 0.000898249 0.000000068 -0.000252846 17 8 -0.000595618 0.000000062 -0.000559976 18 1 -0.000010216 -0.000040362 0.000054344 19 1 -0.000010218 0.000040344 0.000054353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898249 RMS 0.000217879 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 = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019820304 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.82905 # 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 -0.734115 0.710038 -0.172225 2 6 0 -0.734069 -0.710035 -0.172434 3 6 0 -1.938130 -1.409611 -0.157649 4 6 0 -3.146671 -0.697852 -0.135104 5 6 0 -3.146716 0.697687 -0.134899 6 6 0 -1.938222 1.409532 -0.157234 7 6 0 0.615143 1.344500 -0.152615 8 6 0 0.615230 -1.344415 -0.153011 9 1 0 -1.943855 -2.497984 -0.156850 10 1 0 -4.089998 -1.242483 -0.114910 11 1 0 -4.090079 1.242251 -0.114545 12 1 0 -1.944018 2.497904 -0.156115 13 1 0 0.834438 1.869044 -1.105443 14 1 0 0.834559 -1.868664 -1.105994 15 16 0 1.740707 0.000033 0.156795 16 8 0 2.113102 -0.000160 1.553835 17 8 0 2.784462 0.000215 -0.844714 18 1 0 0.684960 2.140606 0.616546 19 1 0 0.685099 -2.140743 0.615916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420073 0.000000 3 C 2.437781 1.392619 0.000000 4 C 2.793556 2.412921 1.402741 0.000000 5 C 2.412921 2.793556 2.429384 1.395539 0.000000 6 C 1.392619 2.437781 2.819144 2.429384 1.402741 7 C 1.491115 2.458024 3.755577 4.280508 3.817102 8 C 2.458024 1.491115 2.554197 3.817102 4.280508 9 H 3.428573 2.158839 1.088388 2.165113 3.414626 10 H 3.882984 3.398392 2.158771 1.089448 2.157415 11 H 3.398392 3.882984 3.415423 2.157415 1.089448 12 H 2.158839 3.428573 3.907520 3.414626 2.165113 13 H 2.162070 3.159488 4.397161 4.835260 4.261880 14 H 3.159488 2.162070 2.966124 4.261880 4.835260 15 S 2.595594 2.595594 3.952192 4.945575 4.945575 16 O 3.404455 3.404455 4.618248 5.568169 5.568169 17 O 3.651914 3.651914 4.976198 6.014082 6.014082 18 H 2.163899 3.280592 4.481520 4.827340 4.162742 19 H 3.280592 2.163899 2.830951 4.162743 4.827340 6 7 8 9 10 6 C 0.000000 7 C 2.554197 0.000000 8 C 3.755577 2.688915 0.000000 9 H 3.907520 4.616619 2.807072 0.000000 10 H 3.415423 5.369567 4.706486 2.486759 0.000000 11 H 2.158771 4.706486 5.369567 4.312473 2.484733 12 H 1.088388 2.807072 4.616619 4.995888 4.312473 13 H 2.966124 1.109557 3.358794 5.262098 5.908707 14 H 4.397161 3.358794 1.109557 3.002749 5.062174 15 S 3.952192 1.780511 1.780511 4.462563 5.967813 16 O 4.618248 2.638933 2.638933 5.062062 6.542670 17 O 4.976198 2.644248 2.644248 5.391766 7.023896 18 H 2.830951 1.109175 3.569657 5.387516 5.897503 19 H 4.481520 3.569657 1.109175 2.763366 4.913505 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.062174 3.002749 0.000000 14 H 5.908707 5.262097 3.737708 0.000000 15 S 5.967813 4.462563 2.430590 2.430590 0.000000 16 O 6.542670 5.062062 3.492945 3.492945 1.445821 17 O 7.023895 5.391766 2.713503 2.713503 1.446528 18 H 4.913505 2.763366 1.749668 4.366207 2.430643 19 H 5.897503 5.387516 4.366207 1.749668 2.430643 16 17 18 19 16 O 0.000000 17 O 2.490734 0.000000 18 H 2.738791 3.335336 0.000000 19 H 2.738792 3.335335 4.281349 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219540 0.6808864 0.6048979 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2436787209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000152 0.000000 0.000409 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100776816917 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 -0.000051357 0.000009645 0.000249124 2 6 -0.000051356 -0.000009720 0.000249115 3 6 -0.000048871 0.000021467 -0.000064564 4 6 -0.000039184 -0.000009135 -0.000401517 5 6 -0.000039185 0.000009251 -0.000401509 6 6 -0.000048868 -0.000021451 -0.000064561 7 6 -0.000047332 0.000030874 0.000497155 8 6 -0.000047330 -0.000031022 0.000497146 9 1 -0.000003855 0.000001903 -0.000005731 10 1 0.000006753 0.000003378 -0.000056690 11 1 0.000006753 -0.000003361 -0.000056689 12 1 -0.000003855 -0.000001902 -0.000005726 13 1 -0.000010008 0.000019719 0.000079255 14 1 -0.000010005 -0.000019749 0.000079252 15 16 0.000143198 -0.000000006 0.000072624 16 8 0.000835335 0.000000065 -0.000250659 17 8 -0.000571634 0.000000058 -0.000515243 18 1 -0.000009597 -0.000039591 0.000049600 19 1 -0.000009602 0.000039580 0.000049618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835335 RMS 0.000204213 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 = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021294922 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.07336 # 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 -0.735050 0.709987 -0.166078 2 6 0 -0.735004 -0.709986 -0.166287 3 6 0 -1.939226 -1.409543 -0.159253 4 6 0 -3.147892 -0.697864 -0.145000 5 6 0 -3.147938 0.697702 -0.144795 6 6 0 -1.939317 1.409464 -0.158838 7 6 0 0.613746 1.345065 -0.140329 8 6 0 0.613833 -1.344984 -0.140725 9 1 0 -1.944909 -2.497920 -0.158551 10 1 0 -4.091337 -1.242495 -0.131461 11 1 0 -4.091418 1.242268 -0.131095 12 1 0 -1.945071 2.497841 -0.157816 13 1 0 0.832711 1.878465 -1.088373 14 1 0 0.832833 -1.878091 -1.088926 15 16 0 1.741613 0.000033 0.157366 16 8 0 2.128839 -0.000159 1.550418 17 8 0 2.774735 0.000216 -0.855149 18 1 0 0.682377 2.134378 0.636022 19 1 0 0.682515 -2.134520 0.635394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419973 0.000000 3 C 2.437723 1.392688 0.000000 4 C 2.793617 2.413012 1.402699 0.000000 5 C 2.413012 2.793617 2.429337 1.395567 0.000000 6 C 1.392688 2.437723 2.819007 2.429337 1.402699 7 C 1.491053 2.458259 3.755781 4.280596 3.816983 8 C 2.458259 1.491053 2.553942 3.816983 4.280596 9 H 3.428481 2.158851 1.088392 2.165076 3.414597 10 H 3.883046 3.398492 2.158763 1.089447 2.157440 11 H 3.398492 3.883046 3.415381 2.157440 1.089447 12 H 2.158851 3.428481 3.907388 3.414597 2.165076 13 H 2.161907 3.163550 4.399761 4.834524 4.257945 14 H 3.163551 2.161907 2.961104 4.257946 4.834524 15 S 2.596635 2.596635 3.954204 4.948308 4.948308 16 O 3.413580 3.413580 4.632331 5.586155 5.586155 17 O 3.646531 3.646531 4.969217 6.005759 6.005759 18 H 2.163643 3.277663 4.479357 4.827272 4.164735 19 H 3.277663 2.163643 2.833828 4.164735 4.827272 6 7 8 9 10 6 C 0.000000 7 C 2.553942 0.000000 8 C 3.755781 2.690050 0.000000 9 H 3.907388 4.616880 2.806553 0.000000 10 H 3.415381 5.369669 4.706295 2.486761 0.000000 11 H 2.158763 4.706295 5.369669 4.312454 2.484763 12 H 1.088392 2.806553 4.616880 4.995761 4.312454 13 H 2.961104 1.109617 3.366983 5.266165 5.907818 14 H 4.399761 3.366983 1.109617 2.994266 5.056497 15 S 3.954204 1.780398 1.780398 4.464305 5.970813 16 O 4.632331 2.638894 2.638893 5.074919 6.562218 17 O 4.969217 2.643759 2.643759 5.385255 7.015055 18 H 2.833828 1.109254 3.565669 5.384437 5.897512 19 H 4.479357 3.565669 1.109254 2.768712 4.916649 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 5.056497 2.994267 0.000000 14 H 5.907819 5.266165 3.756557 0.000000 15 S 5.970813 4.464305 2.430325 2.430325 0.000000 16 O 6.562218 5.074919 3.488896 3.488896 1.445869 17 O 7.015055 5.385255 2.711766 2.711766 1.446557 18 H 4.916649 2.768712 1.749751 4.370125 2.430333 19 H 5.897511 5.384437 4.370124 1.749751 2.430333 16 17 18 19 16 O 0.000000 17 O 2.490770 0.000000 18 H 2.735803 3.340090 0.000000 19 H 2.735803 3.340090 4.268898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226146 0.6802960 0.6043249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2095191834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100880003939 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 -0.000047868 0.000009962 0.000232011 2 6 -0.000047869 -0.000010036 0.000232009 3 6 -0.000042862 0.000021091 -0.000060612 4 6 -0.000030623 -0.000009024 -0.000374494 5 6 -0.000030624 0.000009133 -0.000374501 6 6 -0.000042862 -0.000021077 -0.000060630 7 6 -0.000043182 0.000028220 0.000465944 8 6 -0.000043181 -0.000028362 0.000465936 9 1 -0.000003373 0.000001874 -0.000005367 10 1 0.000007599 0.000003358 -0.000052785 11 1 0.000007598 -0.000003341 -0.000052790 12 1 -0.000003373 -0.000001872 -0.000005374 13 1 -0.000009563 0.000017154 0.000076104 14 1 -0.000009565 -0.000017168 0.000076097 15 16 0.000130660 -0.000000005 0.000067888 16 8 0.000773866 0.000000060 -0.000247485 17 8 -0.000546803 0.000000051 -0.000471788 18 1 -0.000008988 -0.000038767 0.000044917 19 1 -0.000008988 0.000038750 0.000044920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773866 RMS 0.000190804 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 = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022943234 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.31766 # 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 -0.735964 0.709939 -0.159947 2 6 0 -0.735918 -0.709940 -0.160156 3 6 0 -1.940246 -1.409479 -0.160864 4 6 0 -3.148981 -0.697876 -0.154882 5 6 0 -3.149026 0.697717 -0.154677 6 6 0 -1.940338 1.409400 -0.160450 7 6 0 0.612359 1.345601 -0.128005 8 6 0 0.612447 -1.345523 -0.128401 9 1 0 -1.945888 -2.497860 -0.160257 10 1 0 -4.092496 -1.242507 -0.147976 11 1 0 -4.092577 1.242284 -0.147611 12 1 0 -1.946050 2.497781 -0.159523 13 1 0 0.831014 1.887854 -1.071151 14 1 0 0.831137 -1.887484 -1.071707 15 16 0 1.742460 0.000033 0.157935 16 8 0 2.144484 -0.000158 1.546838 17 8 0 2.764821 0.000217 -0.865481 18 1 0 0.679801 2.128010 0.655513 19 1 0 0.679939 -2.128159 0.654886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419878 0.000000 3 C 2.437668 1.392753 0.000000 4 C 2.793674 2.413099 1.402660 0.000000 5 C 2.413099 2.793674 2.429292 1.395593 0.000000 6 C 1.392753 2.437668 2.818878 2.429292 1.402660 7 C 1.490994 2.458481 3.755973 4.280677 3.816868 8 C 2.458481 1.490994 2.553700 3.816868 4.280677 9 H 3.428395 2.158863 1.088397 2.165042 3.414570 10 H 3.883104 3.398587 2.158756 1.089446 2.157463 11 H 3.398587 3.883104 3.415340 2.157463 1.089446 12 H 2.158863 3.428395 3.907264 3.414570 2.165042 13 H 2.161758 3.167605 4.402375 4.833830 4.254065 14 H 3.167604 2.161758 2.956127 4.254065 4.833829 15 S 2.597615 2.597615 3.956094 4.950872 4.950872 16 O 3.422621 3.422621 4.646229 5.603876 5.603876 17 O 3.641013 3.641013 4.961994 5.997110 5.997110 18 H 2.163398 3.274680 4.477157 4.827208 4.166780 19 H 3.274681 2.163398 2.836780 4.166781 4.827208 6 7 8 9 10 6 C 0.000000 7 C 2.553700 0.000000 8 C 3.755973 2.691124 0.000000 9 H 3.907264 4.617127 2.806060 0.000000 10 H 3.415340 5.369764 4.706111 2.486763 0.000000 11 H 2.158756 4.706111 5.369764 4.312437 2.484791 12 H 1.088397 2.806060 4.617127 4.995641 4.312437 13 H 2.956127 1.109672 3.375096 5.270237 5.906976 14 H 4.402375 3.375096 1.109672 2.985828 5.050885 15 S 3.956094 1.780292 1.780292 4.465941 5.973626 16 O 4.646230 2.638858 2.638858 5.087615 6.581470 17 O 4.961993 2.643297 2.643297 5.378523 7.005853 18 H 2.836780 1.109330 3.561529 5.381300 5.897524 19 H 4.477158 3.561529 1.109330 2.774186 4.919868 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 5.050885 2.985827 0.000000 14 H 5.906975 5.270237 3.775338 0.000000 15 S 5.973626 4.465941 2.430072 2.430072 0.000000 16 O 6.581470 5.087616 3.484775 3.484775 1.445916 17 O 7.005853 5.378523 2.710181 2.710181 1.446582 18 H 4.919868 2.774186 1.749831 4.373829 2.430044 19 H 5.897525 5.381301 4.373829 1.749831 2.430044 16 17 18 19 16 O 0.000000 17 O 2.490803 0.000000 18 H 2.732920 3.344882 0.000000 19 H 2.732921 3.344881 4.256168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232282 0.6797423 0.6037875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1774678930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100976236353 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 -0.000044488 0.000010204 0.000215301 2 6 -0.000044486 -0.000010267 0.000215307 3 6 -0.000037366 0.000020739 -0.000056686 4 6 -0.000022775 -0.000008985 -0.000347997 5 6 -0.000022775 0.000009085 -0.000347980 6 6 -0.000037362 -0.000020724 -0.000056679 7 6 -0.000039143 0.000025724 0.000434998 8 6 -0.000039140 -0.000025851 0.000434993 9 1 -0.000002927 0.000001845 -0.000005018 10 1 0.000008360 0.000003340 -0.000048969 11 1 0.000008361 -0.000003327 -0.000048963 12 1 -0.000002926 -0.000001844 -0.000005011 13 1 -0.000009143 0.000014608 0.000072917 14 1 -0.000009140 -0.000014641 0.000072914 15 16 0.000118996 -0.000000008 0.000063267 16 8 0.000713814 0.000000067 -0.000243337 17 8 -0.000521094 0.000000043 -0.000429617 18 1 -0.000008381 -0.000037877 0.000040270 19 1 -0.000008385 0.000037868 0.000040290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713814 RMS 0.000177641 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 13 Maximum DWI gradient std dev = 0.024795782 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.56196 # 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 -0.736857 0.709893 -0.153832 2 6 0 -0.736811 -0.709896 -0.154041 3 6 0 -1.941191 -1.409418 -0.162483 4 6 0 -3.149937 -0.697887 -0.164750 5 6 0 -3.149982 0.697731 -0.164545 6 6 0 -1.941282 1.409340 -0.162068 7 6 0 0.610983 1.346105 -0.115647 8 6 0 0.611071 -1.346031 -0.116043 9 1 0 -1.946793 -2.497804 -0.161969 10 1 0 -4.093477 -1.242517 -0.164460 11 1 0 -4.093557 1.242300 -0.164093 12 1 0 -1.946955 2.497725 -0.161233 13 1 0 0.829348 1.897202 -1.053781 14 1 0 0.829471 -1.896838 -1.054339 15 16 0 1.743249 0.000033 0.158501 16 8 0 2.160035 -0.000157 1.543095 17 8 0 2.754722 0.000218 -0.875706 18 1 0 0.677233 2.121503 0.675012 19 1 0 0.677371 -2.121657 0.674388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419789 0.000000 3 C 2.437617 1.392814 0.000000 4 C 2.793728 2.413179 1.402622 0.000000 5 C 2.413179 2.793728 2.429250 1.395618 0.000000 6 C 1.392814 2.437617 2.818758 2.429250 1.402622 7 C 1.490938 2.458691 3.756154 4.280752 3.816758 8 C 2.458691 1.490938 2.553471 3.816758 4.280752 9 H 3.428313 2.158873 1.088401 2.165009 3.414544 10 H 3.883158 3.398676 2.158749 1.089445 2.157486 11 H 3.398676 3.883158 3.415303 2.157486 1.089445 12 H 2.158873 3.428313 3.907147 3.414544 2.165009 13 H 2.161622 3.171647 4.405001 4.833174 4.250240 14 H 3.171648 2.161622 2.951195 4.250240 4.833174 15 S 2.598534 2.598534 3.957862 4.953266 4.953266 16 O 3.431576 3.431576 4.659942 5.621331 5.621331 17 O 3.635363 3.635363 4.954529 5.988139 5.988139 18 H 2.163163 3.271646 4.474924 4.827151 4.168880 19 H 3.271646 2.163163 2.839806 4.168880 4.827151 6 7 8 9 10 6 C 0.000000 7 C 2.553471 0.000000 8 C 3.756154 2.692135 0.000000 9 H 3.907147 4.617358 2.805594 0.000000 10 H 3.415303 5.369850 4.705935 2.486765 0.000000 11 H 2.158749 4.705935 5.369850 4.312421 2.484817 12 H 1.088401 2.805594 4.617358 4.995529 4.312421 13 H 2.951195 1.109724 3.383128 5.274312 5.906178 14 H 4.405001 3.383128 1.109724 2.977436 5.045338 15 S 3.957862 1.780194 1.780194 4.467471 5.976253 16 O 4.659942 2.638826 2.638826 5.100149 6.600425 17 O 4.954529 2.642861 2.642861 5.371571 6.996291 18 H 2.839806 1.109403 3.557237 5.378108 5.897543 19 H 4.474923 3.557237 1.109403 2.779787 4.923163 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 5.045338 2.977437 0.000000 14 H 5.906178 5.274312 3.794041 0.000000 15 S 5.976253 4.467471 2.429834 2.429834 0.000000 16 O 6.600424 5.100149 3.480584 3.480584 1.445964 17 O 6.996291 5.371571 2.708749 2.708749 1.446604 18 H 4.923163 2.779787 1.749907 4.377316 2.429775 19 H 5.897543 5.378108 4.377316 1.749907 2.429775 16 17 18 19 16 O 0.000000 17 O 2.490833 0.000000 18 H 2.730148 3.349707 0.000000 19 H 2.730148 3.349707 4.243160 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237959 0.6792253 0.6032857 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1475212620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101065626360 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 -0.000041267 0.000010453 0.000198976 2 6 -0.000041266 -0.000010517 0.000198971 3 6 -0.000032256 0.000020407 -0.000052735 4 6 -0.000015677 -0.000008922 -0.000321954 5 6 -0.000015676 0.000009016 -0.000321973 6 6 -0.000032258 -0.000020394 -0.000052744 7 6 -0.000035195 0.000023354 0.000404312 8 6 -0.000035193 -0.000023480 0.000404300 9 1 -0.000002514 0.000001819 -0.000004659 10 1 0.000009045 0.000003324 -0.000045218 11 1 0.000009044 -0.000003309 -0.000045226 12 1 -0.000002514 -0.000001818 -0.000004664 13 1 -0.000008739 0.000012120 0.000069701 14 1 -0.000008739 -0.000012131 0.000069699 15 16 0.000108259 0.000000000 0.000058743 16 8 0.000655121 0.000000049 -0.000238291 17 8 -0.000494605 0.000000041 -0.000388623 18 1 -0.000007784 -0.000036935 0.000035691 19 1 -0.000007786 0.000036922 0.000035694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655121 RMS 0.000164714 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 = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026906478 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.80627 # 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 -0.737729 0.709851 -0.147731 2 6 0 -0.737683 -0.709855 -0.147940 3 6 0 -1.942059 -1.409361 -0.164106 4 6 0 -3.150761 -0.697897 -0.174603 5 6 0 -3.150806 0.697744 -0.174398 6 6 0 -1.942151 1.409283 -0.163692 7 6 0 0.609619 1.346577 -0.103257 8 6 0 0.609706 -1.346507 -0.103653 9 1 0 -1.947624 -2.497751 -0.163684 10 1 0 -4.094279 -1.242527 -0.180909 11 1 0 -4.094360 1.242314 -0.180544 12 1 0 -1.947786 2.497673 -0.162949 13 1 0 0.827711 1.906507 -1.036265 14 1 0 0.827834 -1.906148 -1.036827 15 16 0 1.743978 0.000033 0.159063 16 8 0 2.175489 -0.000156 1.539189 17 8 0 2.744439 0.000220 -0.885824 18 1 0 0.674675 2.114857 0.694514 19 1 0 0.674813 -2.115018 0.693891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419706 0.000000 3 C 2.437568 1.392872 0.000000 4 C 2.793779 2.413255 1.402587 0.000000 5 C 2.413255 2.793779 2.429211 1.395642 0.000000 6 C 1.392872 2.437568 2.818645 2.429211 1.402587 7 C 1.490887 2.458888 3.756322 4.280820 3.816653 8 C 2.458888 1.490887 2.553255 3.816653 4.280820 9 H 3.428237 2.158883 1.088404 2.164978 3.414521 10 H 3.883208 3.398759 2.158742 1.089444 2.157507 11 H 3.398759 3.883208 3.415267 2.157507 1.089444 12 H 2.158883 3.428237 3.907038 3.414521 2.164978 13 H 2.161500 3.175678 4.407638 4.832558 4.246471 14 H 3.175678 2.161500 2.946311 4.246471 4.832558 15 S 2.599391 2.599391 3.959508 4.955493 4.955493 16 O 3.440442 3.440442 4.673465 5.638516 5.638516 17 O 3.629580 3.629580 4.946824 5.978845 5.978845 18 H 2.162939 3.268560 4.472655 4.827102 4.171034 19 H 3.268560 2.162939 2.842909 4.171034 4.827102 6 7 8 9 10 6 C 0.000000 7 C 2.553255 0.000000 8 C 3.756322 2.693083 0.000000 9 H 3.907038 4.617575 2.805157 0.000000 10 H 3.415267 5.369929 4.705768 2.486768 0.000000 11 H 2.158742 4.705768 5.369929 4.312406 2.484841 12 H 1.088404 2.805157 4.617575 4.995424 4.312406 13 H 2.946311 1.109771 3.391075 5.278387 5.905424 14 H 4.407638 3.391075 1.109771 2.969098 5.039860 15 S 3.959508 1.780102 1.780102 4.468894 5.978694 16 O 4.673465 2.638800 2.638800 5.112515 6.619079 17 O 4.946824 2.642451 2.642451 5.364401 6.986372 18 H 2.842909 1.109471 3.552792 5.374860 5.897569 19 H 4.472656 3.552793 1.109471 2.785515 4.926535 11 12 13 14 15 11 H 0.000000 12 H 2.486768 0.000000 13 H 5.039860 2.969097 0.000000 14 H 5.905424 5.278387 3.812655 0.000000 15 S 5.978694 4.468894 2.429609 2.429609 0.000000 16 O 6.619079 5.112516 3.476325 3.476325 1.446011 17 O 6.986372 5.364401 2.707474 2.707474 1.446621 18 H 4.926536 2.785515 1.749979 4.380580 2.429526 19 H 5.897569 5.374860 4.380581 1.749979 2.429526 16 17 18 19 16 O 0.000000 17 O 2.490862 0.000000 18 H 2.727489 3.354562 0.000000 19 H 2.727489 3.354562 4.229876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243190 0.6787449 0.6028194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1196791706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101148279646 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-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 -0.000038184 0.000010682 0.000182987 2 6 -0.000038183 -0.000010735 0.000182995 3 6 -0.000027568 0.000020099 -0.000048808 4 6 -0.000009287 -0.000008867 -0.000296407 5 6 -0.000009288 0.000008954 -0.000296380 6 6 -0.000027564 -0.000020086 -0.000048812 7 6 -0.000031362 0.000021151 0.000373871 8 6 -0.000031361 -0.000021260 0.000373866 9 1 -0.000002136 0.000001794 -0.000004308 10 1 0.000009648 0.000003308 -0.000041552 11 1 0.000009650 -0.000003296 -0.000041545 12 1 -0.000002136 -0.000001793 -0.000004302 13 1 -0.000008356 0.000009648 0.000066449 14 1 -0.000008354 -0.000009677 0.000066446 15 16 0.000098416 -0.000000012 0.000054265 16 8 0.000597764 0.000000062 -0.000232279 17 8 -0.000467320 0.000000037 -0.000348806 18 1 -0.000007188 -0.000035928 0.000031150 19 1 -0.000007191 0.000035920 0.000031169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597764 RMS 0.000152011 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 = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029322513 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.05057 # 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 -0.738579 0.709811 -0.141643 2 6 0 -0.738533 -0.709817 -0.141852 3 6 0 -1.942852 -1.409309 -0.165735 4 6 0 -3.151452 -0.697907 -0.184443 5 6 0 -3.151498 0.697757 -0.184237 6 6 0 -1.942943 1.409231 -0.165320 7 6 0 0.608265 1.347016 -0.090837 8 6 0 0.608352 -1.346950 -0.091233 9 1 0 -1.948380 -2.497702 -0.165404 10 1 0 -4.094903 -1.242535 -0.197329 11 1 0 -4.094984 1.242328 -0.196962 12 1 0 -1.948542 2.497624 -0.164668 13 1 0 0.826101 1.915762 -1.018609 14 1 0 0.826226 -1.915409 -1.019173 15 16 0 1.744649 0.000033 0.159622 16 8 0 2.190843 -0.000155 1.535120 17 8 0 2.733975 0.000221 -0.895833 18 1 0 0.672129 2.108076 0.714011 19 1 0 0.672266 -2.108242 0.713391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419629 0.000000 3 C 2.437524 1.392926 0.000000 4 C 2.793826 2.413325 1.402554 0.000000 5 C 2.413325 2.793826 2.429175 1.395664 0.000000 6 C 1.392926 2.437524 2.818540 2.429175 1.402554 7 C 1.490839 2.459071 3.756479 4.280882 3.816553 8 C 2.459071 1.490839 2.553054 3.816553 4.280882 9 H 3.428167 2.158893 1.088408 2.164950 3.414499 10 H 3.883255 3.398837 2.158735 1.089443 2.157526 11 H 3.398837 3.883255 3.415234 2.157526 1.089443 12 H 2.158893 3.428167 3.906937 3.414499 2.164950 13 H 2.161391 3.179693 4.410283 4.831980 4.242759 14 H 3.179694 2.161391 2.941477 4.242759 4.831980 15 S 2.600185 2.600185 3.961030 4.957550 4.957550 16 O 3.449217 3.449217 4.686796 5.655429 5.655429 17 O 3.623665 3.623665 4.938879 5.969230 5.969230 18 H 2.162726 3.265424 4.470355 4.827063 4.173245 19 H 3.265424 2.162726 2.846087 4.173245 4.827063 6 7 8 9 10 6 C 0.000000 7 C 2.553054 0.000000 8 C 3.756479 2.693966 0.000000 9 H 3.906937 4.617776 2.804748 0.000000 10 H 3.415234 5.370001 4.705611 2.486770 0.000000 11 H 2.158735 4.705611 5.370001 4.312392 2.484863 12 H 1.088408 2.804748 4.617776 4.995326 4.312392 13 H 2.941477 1.109814 3.398931 5.282459 5.904713 14 H 4.410283 3.398931 1.109814 2.960815 5.034451 15 S 3.961030 1.780017 1.780017 4.470211 5.980950 16 O 4.686796 2.638780 2.638780 5.124714 6.637431 17 O 4.938879 2.642067 2.642067 5.357013 6.976097 18 H 2.846087 1.109536 3.548195 5.371558 5.897604 19 H 4.470355 3.548195 1.109536 2.791370 4.929986 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.034451 2.960815 0.000000 14 H 5.904713 5.282460 3.831171 0.000000 15 S 5.980949 4.470211 2.429398 2.429398 0.000000 16 O 6.637431 5.124714 3.472001 3.472001 1.446058 17 O 6.976097 5.357013 2.706355 2.706355 1.446634 18 H 4.929986 2.791369 1.750047 4.383618 2.429298 19 H 5.897604 5.371557 4.383617 1.750047 2.429298 16 17 18 19 16 O 0.000000 17 O 2.490888 0.000000 18 H 2.724949 3.359443 0.000000 19 H 2.724949 3.359443 4.216318 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247984 0.6783011 0.6023886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0939397602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101224295136 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-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 -0.000035272 0.000010941 0.000167333 2 6 -0.000035272 -0.000010995 0.000167321 3 6 -0.000023224 0.000019814 -0.000044872 4 6 -0.000003619 -0.000008767 -0.000271243 5 6 -0.000003619 0.000008846 -0.000271263 6 6 -0.000023225 -0.000019803 -0.000044876 7 6 -0.000027618 0.000019083 0.000343667 8 6 -0.000027617 -0.000019189 0.000343660 9 1 -0.000001791 0.000001772 -0.000003948 10 1 0.000010181 0.000003293 -0.000037942 11 1 0.000010179 -0.000003281 -0.000037950 12 1 -0.000001792 -0.000001771 -0.000003955 13 1 -0.000007988 0.000007237 0.000063163 14 1 -0.000007988 -0.000007248 0.000063162 15 16 0.000089408 0.000000006 0.000049859 16 8 0.000541701 0.000000041 -0.000225345 17 8 -0.000439240 0.000000030 -0.000310131 18 1 -0.000006601 -0.000034865 0.000026678 19 1 -0.000006603 0.000034856 0.000026681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541701 RMS 0.000139519 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 = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032120830 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.29487 # 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 -0.739407 0.709774 -0.135568 2 6 0 -0.739360 -0.709782 -0.135777 3 6 0 -1.943568 -1.409260 -0.167366 4 6 0 -3.152012 -0.697916 -0.194267 5 6 0 -3.152057 0.697768 -0.194062 6 6 0 -1.943659 1.409183 -0.166952 7 6 0 0.606923 1.347422 -0.078388 8 6 0 0.607010 -1.347360 -0.078785 9 1 0 -1.949062 -2.497657 -0.167124 10 1 0 -4.095350 -1.242543 -0.213717 11 1 0 -4.095431 1.242340 -0.213352 12 1 0 -1.949224 2.497579 -0.166390 13 1 0 0.824519 1.924964 -1.000814 14 1 0 0.824644 -1.924615 -1.001381 15 16 0 1.745261 0.000033 0.160177 16 8 0 2.206096 -0.000154 1.530889 17 8 0 2.723330 0.000222 -0.905730 18 1 0 0.669596 2.101159 0.733498 19 1 0 0.669733 -2.101331 0.732879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419557 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793869 2.413390 1.402523 0.000000 5 C 2.413390 2.793869 2.429141 1.395684 0.000000 6 C 1.392976 2.437483 2.818443 2.429141 1.402523 7 C 1.490794 2.459240 3.756623 4.280938 3.816459 8 C 2.459240 1.490794 2.552867 3.816459 4.280938 9 H 3.428101 2.158901 1.088411 2.164924 3.414479 10 H 3.883299 3.398908 2.158729 1.089442 2.157544 11 H 3.398908 3.883299 3.415203 2.157544 1.089442 12 H 2.158901 3.428101 3.906844 3.414479 2.164924 13 H 2.161296 3.183692 4.412934 4.831440 4.239106 14 H 3.183692 2.161296 2.936693 4.239106 4.831440 15 S 2.600917 2.600917 3.962430 4.959440 4.959440 16 O 3.457898 3.457898 4.699932 5.672068 5.672068 17 O 3.617618 3.617618 4.930696 5.959297 5.959297 18 H 2.162525 3.262237 4.468022 4.827034 4.175513 19 H 3.262237 2.162525 2.849341 4.175513 4.827034 6 7 8 9 10 6 C 0.000000 7 C 2.552867 0.000000 8 C 3.756623 2.694782 0.000000 9 H 3.906844 4.617961 2.804370 0.000000 10 H 3.415203 5.370066 4.705464 2.486772 0.000000 11 H 2.158729 4.705464 5.370066 4.312379 2.484883 12 H 1.088411 2.804370 4.617961 4.995236 4.312379 13 H 2.936693 1.109853 3.406692 5.286527 5.904044 14 H 4.412934 3.406692 1.109853 2.952593 5.029113 15 S 3.962430 1.779939 1.779939 4.471420 5.983020 16 O 4.699932 2.638766 2.638766 5.136740 6.655479 17 O 4.930695 2.641708 2.641708 5.349410 6.965468 18 H 2.849341 1.109597 3.543444 5.368202 5.897650 19 H 4.468023 3.543444 1.109597 2.797350 4.933516 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 5.029113 2.952593 0.000000 14 H 5.904044 5.286526 3.849579 0.000000 15 S 5.983020 4.471420 2.429203 2.429203 0.000000 16 O 6.655479 5.136741 3.467615 3.467615 1.446105 17 O 6.965468 5.349409 2.705394 2.705394 1.446644 18 H 4.933516 2.797350 1.750110 4.386422 2.429090 19 H 5.897650 5.368202 4.386423 1.750110 2.429090 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 2.722531 3.364346 0.000000 19 H 2.722531 3.364346 4.202490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252350 0.6778937 0.6019931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0703000515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293764860 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-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 -0.000032496 0.000011177 0.000151972 2 6 -0.000032495 -0.000011221 0.000151976 3 6 -0.000019291 0.000019551 -0.000040962 4 6 0.000001380 -0.000008680 -0.000246532 5 6 0.000001380 0.000008754 -0.000246507 6 6 -0.000019287 -0.000019540 -0.000040971 7 6 -0.000023964 0.000017164 0.000313677 8 6 -0.000023963 -0.000017255 0.000313673 9 1 -0.000001480 0.000001751 -0.000003599 10 1 0.000010638 0.000003279 -0.000034400 11 1 0.000010640 -0.000003269 -0.000034395 12 1 -0.000001479 -0.000001750 -0.000003594 13 1 -0.000007638 0.000004851 0.000059844 14 1 -0.000007636 -0.000004877 0.000059842 15 16 0.000081274 -0.000000015 0.000045594 16 8 0.000486857 0.000000058 -0.000217576 17 8 -0.000410397 0.000000029 -0.000272550 18 1 -0.000006020 -0.000033740 0.000022246 19 1 -0.000006022 0.000033735 0.000022262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486857 RMS 0.000127233 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 = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035406875 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.53918 # 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 -0.740212 0.709741 -0.129503 2 6 0 -0.740166 -0.709751 -0.129712 3 6 0 -1.944207 -1.409216 -0.169001 4 6 0 -3.152440 -0.697924 -0.204078 5 6 0 -3.152485 0.697779 -0.203873 6 6 0 -1.944299 1.409139 -0.168586 7 6 0 0.605593 1.347794 -0.065914 8 6 0 0.605680 -1.347735 -0.066311 9 1 0 -1.949669 -2.497616 -0.168847 10 1 0 -4.095620 -1.242550 -0.230076 11 1 0 -4.095701 1.242352 -0.229710 12 1 0 -1.949831 2.497539 -0.168112 13 1 0 0.822963 1.934105 -0.982887 14 1 0 0.823088 -1.933763 -0.983455 15 16 0 1.745814 0.000033 0.160728 16 8 0 2.221243 -0.000152 1.526495 17 8 0 2.712507 0.000223 -0.915515 18 1 0 0.667079 2.094108 0.752967 19 1 0 0.667215 -2.094286 0.752351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419491 0.000000 3 C 2.437445 1.393022 0.000000 4 C 2.793908 2.413449 1.402495 0.000000 5 C 2.413449 2.793908 2.429111 1.395703 0.000000 6 C 1.393022 2.437445 2.818355 2.429111 1.402495 7 C 1.490754 2.459396 3.756755 4.280988 3.816373 8 C 2.459396 1.490754 2.552695 3.816373 4.280988 9 H 3.428041 2.158909 1.088414 2.164899 3.414461 10 H 3.883338 3.398973 2.158723 1.089441 2.157561 11 H 3.398973 3.883338 3.415175 2.157561 1.089441 12 H 2.158909 3.428041 3.906758 3.414461 2.164899 13 H 2.161214 3.187672 4.415590 4.830936 4.235511 14 H 3.187672 2.161214 2.931964 4.235511 4.830937 15 S 2.601585 2.601585 3.963706 4.961161 4.961161 16 O 3.466482 3.466482 4.712870 5.688430 5.688430 17 O 3.611440 3.611440 4.922275 5.949046 5.949046 18 H 2.162336 3.259001 4.465660 4.827018 4.177840 19 H 3.259000 2.162336 2.852672 4.177840 4.827018 6 7 8 9 10 6 C 0.000000 7 C 2.552695 0.000000 8 C 3.756755 2.695529 0.000000 9 H 3.906758 4.618131 2.804023 0.000000 10 H 3.415175 5.370124 4.705328 2.486774 0.000000 11 H 2.158723 4.705328 5.370124 4.312368 2.484902 12 H 1.088414 2.804023 4.618131 4.995154 4.312368 13 H 2.931964 1.109887 3.414352 5.290586 5.903416 14 H 4.415590 3.414352 1.109887 2.944435 5.023848 15 S 3.963706 1.779868 1.779868 4.472523 5.984906 16 O 4.712870 2.638760 2.638760 5.148593 6.673220 17 O 4.922275 2.641374 2.641374 5.341591 6.954488 18 H 2.852672 1.109654 3.538541 5.364796 5.897708 19 H 4.465660 3.538541 1.109654 2.803455 4.937126 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.023848 2.944435 0.000000 14 H 5.903416 5.290586 3.867868 0.000000 15 S 5.984906 4.472523 2.429021 2.429022 0.000000 16 O 6.673219 5.148593 3.463169 3.463169 1.446151 17 O 6.954488 5.341591 2.704592 2.704592 1.446649 18 H 4.937126 2.803455 1.750168 4.388992 2.428903 19 H 5.897708 5.364796 4.388991 1.750168 2.428903 16 17 18 19 16 O 0.000000 17 O 2.490934 0.000000 18 H 2.720239 3.369268 0.000000 19 H 2.720239 3.369268 4.188394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256300 0.6775227 0.6016329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0487626592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356773872 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 -0.000029853 0.000011384 0.000136891 2 6 -0.000029852 -0.000011428 0.000136884 3 6 -0.000015749 0.000019310 -0.000037052 4 6 0.000005725 -0.000008606 -0.000222146 5 6 0.000005724 0.000008671 -0.000222164 6 6 -0.000015750 -0.000019300 -0.000037057 7 6 -0.000020412 0.000015410 0.000283889 8 6 -0.000020412 -0.000015497 0.000283884 9 1 -0.000001199 0.000001732 -0.000003249 10 1 0.000011028 0.000003266 -0.000030909 11 1 0.000011026 -0.000003256 -0.000030915 12 1 -0.000001200 -0.000001731 -0.000003255 13 1 -0.000007298 0.000002525 0.000056486 14 1 -0.000007299 -0.000002534 0.000056485 15 16 0.000073875 0.000000007 0.000041408 16 8 0.000433246 0.000000034 -0.000208826 17 8 -0.000380701 0.000000020 -0.000236121 18 1 -0.000005448 -0.000032560 0.000017883 19 1 -0.000005450 0.000032553 0.000017886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433246 RMS 0.000115136 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 = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039301654 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.78348 # 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 -0.740996 0.709710 -0.123449 2 6 0 -0.740949 -0.709722 -0.123658 3 6 0 -1.944770 -1.409175 -0.170638 4 6 0 -3.152736 -0.697931 -0.213875 5 6 0 -3.152781 0.697789 -0.213670 6 6 0 -1.944862 1.409099 -0.170223 7 6 0 0.604274 1.348131 -0.053416 8 6 0 0.604362 -1.348076 -0.053813 9 1 0 -1.950201 -2.497578 -0.170571 10 1 0 -4.095714 -1.242556 -0.246407 11 1 0 -4.095794 1.242363 -0.246042 12 1 0 -1.950363 2.497502 -0.169836 13 1 0 0.821432 1.943184 -0.964828 14 1 0 0.821558 -1.942846 -0.965400 15 16 0 1.746309 0.000033 0.161275 16 8 0 2.236284 -0.000152 1.521939 17 8 0 2.701507 0.000224 -0.925185 18 1 0 0.664577 2.086925 0.772414 19 1 0 0.664713 -2.087110 0.771799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437412 1.393064 0.000000 4 C 2.793944 2.413502 1.402469 0.000000 5 C 2.413502 2.793944 2.429083 1.395721 0.000000 6 C 1.393064 2.437412 2.818275 2.429083 1.402469 7 C 1.490717 2.459537 3.756875 4.281033 3.816293 8 C 2.459537 1.490717 2.552539 3.816293 4.281033 9 H 3.427987 2.158916 1.088416 2.164878 3.414444 10 H 3.883374 3.399033 2.158718 1.089441 2.157576 11 H 3.399033 3.883374 3.415149 2.157576 1.089441 12 H 2.158916 3.427987 3.906681 3.414444 2.164878 13 H 2.161147 3.191631 4.418249 4.830469 4.231975 14 H 3.191631 2.161147 2.927289 4.231975 4.830469 15 S 2.602190 2.602190 3.964858 4.962714 4.962714 16 O 3.474967 3.474967 4.725608 5.704514 5.704514 17 O 3.605132 3.605132 4.913618 5.938480 5.938480 18 H 2.162158 3.255716 4.463268 4.827015 4.180226 19 H 3.255716 2.162158 2.856078 4.180226 4.827015 6 7 8 9 10 6 C 0.000000 7 C 2.552539 0.000000 8 C 3.756875 2.696208 0.000000 9 H 3.906681 4.618284 2.803708 0.000000 10 H 3.415149 5.370176 4.705203 2.486776 0.000000 11 H 2.158718 4.705203 5.370176 4.312357 2.484919 12 H 1.088416 2.803708 4.618284 4.995080 4.312357 13 H 2.927289 1.109917 3.421909 5.294635 5.902829 14 H 4.418248 3.421909 1.109917 2.936346 5.018657 15 S 3.964858 1.779805 1.779805 4.473518 5.986607 16 O 4.725609 2.638762 2.638762 5.160269 6.690651 17 O 4.913618 2.641064 2.641064 5.333558 6.943159 18 H 2.856078 1.109707 3.533485 5.361339 5.897780 19 H 4.463268 3.533485 1.109707 2.809683 4.940817 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 5.018657 2.936346 0.000000 14 H 5.902828 5.294634 3.886030 0.000000 15 S 5.986607 4.473518 2.428856 2.428856 0.000000 16 O 6.690651 5.160270 3.458666 3.458665 1.446196 17 O 6.943159 5.333558 2.703950 2.703950 1.446651 18 H 4.940817 2.809683 1.750221 4.391321 2.428735 19 H 5.897781 5.361339 4.391321 1.750221 2.428735 16 17 18 19 16 O 0.000000 17 O 2.490954 0.000000 18 H 2.718076 3.374203 0.000000 19 H 2.718076 3.374203 4.174035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259840 0.6771881 0.6013079 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0293240783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101413400009 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 -0.000027347 0.000011590 0.000122039 2 6 -0.000027345 -0.000011627 0.000122037 3 6 -0.000012587 0.000019094 -0.000033153 4 6 0.000009423 -0.000008533 -0.000198147 5 6 0.000009423 0.000008594 -0.000198127 6 6 -0.000012585 -0.000019086 -0.000033159 7 6 -0.000016951 0.000013813 0.000254289 8 6 -0.000016949 -0.000013887 0.000254283 9 1 -0.000000951 0.000001715 -0.000002902 10 1 0.000011344 0.000003255 -0.000027482 11 1 0.000011346 -0.000003247 -0.000027479 12 1 -0.000000950 -0.000001714 -0.000002899 13 1 -0.000006975 0.000000229 0.000053091 14 1 -0.000006973 -0.000000253 0.000053091 15 16 0.000067243 -0.000000014 0.000037294 16 8 0.000380806 0.000000052 -0.000199163 17 8 -0.000350208 0.000000021 -0.000200749 18 1 -0.000004881 -0.000031318 0.000013560 19 1 -0.000004884 0.000031315 0.000013576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380806 RMS 0.000103227 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 = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.044021138 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.02779 # 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 -0.741756 0.709682 -0.117402 2 6 0 -0.741710 -0.709696 -0.117611 3 6 0 -1.945256 -1.409139 -0.172276 4 6 0 -3.152901 -0.697938 -0.223659 5 6 0 -3.152946 0.697799 -0.223453 6 6 0 -1.945347 1.409064 -0.171861 7 6 0 0.602968 1.348433 -0.040898 8 6 0 0.603056 -1.348382 -0.041294 9 1 0 -1.950658 -2.497544 -0.172295 10 1 0 -4.095631 -1.242561 -0.262712 11 1 0 -4.095712 1.242373 -0.262346 12 1 0 -1.950820 2.497468 -0.171559 13 1 0 0.819925 1.952193 -0.946644 14 1 0 0.820052 -1.951861 -0.947218 15 16 0 1.746745 0.000033 0.161818 16 8 0 2.251214 -0.000150 1.517222 17 8 0 2.690332 0.000225 -0.934739 18 1 0 0.662094 2.079613 0.791831 19 1 0 0.662229 -2.079803 0.791219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419378 0.000000 3 C 2.437381 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437381 2.818203 2.429058 1.402446 7 C 1.490684 2.459663 3.756982 4.281073 3.816221 8 C 2.459663 1.490684 2.552399 3.816221 4.281073 9 H 3.427938 2.158923 1.088419 2.164858 3.414430 10 H 3.883406 3.399086 2.158713 1.089440 2.157589 11 H 3.399086 3.883407 3.415126 2.157589 1.089440 12 H 2.158923 3.427938 3.906612 3.414430 2.164858 13 H 2.161093 3.195567 4.420908 4.830036 4.228501 14 H 3.195568 2.161093 2.922672 4.228501 4.830036 15 S 2.602730 2.602730 3.965886 4.964100 4.964100 16 O 3.483351 3.483351 4.738144 5.720318 5.720318 17 O 3.598694 3.598694 4.904726 5.927600 5.927600 18 H 2.161992 3.252383 4.460848 4.827027 4.182672 19 H 3.252383 2.161992 2.859561 4.182672 4.827027 6 7 8 9 10 6 C 0.000000 7 C 2.552399 0.000000 8 C 3.756982 2.696815 0.000000 9 H 3.906612 4.618422 2.803425 0.000000 10 H 3.415126 5.370222 4.705091 2.486778 0.000000 11 H 2.158713 4.705091 5.370222 4.312348 2.484934 12 H 1.088419 2.803425 4.618422 4.995013 4.312348 13 H 2.922672 1.109942 3.429356 5.298671 5.902280 14 H 4.420908 3.429356 1.109942 2.928329 5.013541 15 S 3.965886 1.779748 1.779748 4.474407 5.988123 16 O 4.738144 2.638774 2.638774 5.171767 6.707771 17 O 4.904726 2.640778 2.640778 5.325314 6.931481 18 H 2.859561 1.109755 3.528276 5.357834 5.897868 19 H 4.460848 3.528276 1.109755 2.816034 4.944590 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 5.013541 2.928329 0.000000 14 H 5.902280 5.298671 3.904054 0.000000 15 S 5.988123 4.474407 2.428705 2.428705 0.000000 16 O 6.707771 5.171767 3.454108 3.454108 1.446240 17 O 6.931481 5.325314 2.703469 2.703469 1.446649 18 H 4.944590 2.816034 1.750269 4.393407 2.428588 19 H 5.897868 5.357834 4.393407 1.750269 2.428588 16 17 18 19 16 O 0.000000 17 O 2.490971 0.000000 18 H 2.716047 3.379149 0.000000 19 H 2.716047 3.379149 4.159416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262978 0.6768897 0.6010182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0119829272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463713843 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-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 -0.000024972 0.000011766 0.000107415 2 6 -0.000024972 -0.000011801 0.000107412 3 6 -0.000009802 0.000018899 -0.000029273 4 6 0.000012496 -0.000008466 -0.000174428 5 6 0.000012495 0.000008517 -0.000174441 6 6 -0.000009803 -0.000018891 -0.000029280 7 6 -0.000013573 0.000012369 0.000224853 8 6 -0.000013573 -0.000012437 0.000224854 9 1 -0.000000732 0.000001699 -0.000002554 10 1 0.000011597 0.000003245 -0.000024094 11 1 0.000011596 -0.000003237 -0.000024097 12 1 -0.000000733 -0.000001698 -0.000002557 13 1 -0.000006660 -0.000002005 0.000049658 14 1 -0.000006662 0.000001997 0.000049659 15 16 0.000061394 0.000000008 0.000033259 16 8 0.000329482 0.000000029 -0.000188597 17 8 -0.000318925 0.000000010 -0.000166404 18 1 -0.000004326 -0.000030019 0.000009306 19 1 -0.000004326 0.000030015 0.000009308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329482 RMS 0.000091503 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 = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049857822 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.27209 # 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 -0.742494 0.709658 -0.111364 2 6 0 -0.742448 -0.709673 -0.111572 3 6 0 -1.945664 -1.409107 -0.173913 4 6 0 -3.152934 -0.697943 -0.233428 5 6 0 -3.152980 0.697807 -0.233223 6 6 0 -1.945756 1.409032 -0.173499 7 6 0 0.601674 1.348700 -0.028359 8 6 0 0.601762 -1.348652 -0.028757 9 1 0 -1.951041 -2.497515 -0.174016 10 1 0 -4.095372 -1.242566 -0.278990 11 1 0 -4.095453 1.242382 -0.278625 12 1 0 -1.951203 2.497439 -0.173282 13 1 0 0.818442 1.961129 -0.928337 14 1 0 0.818569 -1.960802 -0.928915 15 16 0 1.747122 0.000033 0.162356 16 8 0 2.266033 -0.000149 1.512343 17 8 0 2.678984 0.000226 -0.944175 18 1 0 0.659630 2.072173 0.811214 19 1 0 0.659765 -2.072369 0.810603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419331 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794005 2.413593 1.402426 0.000000 5 C 2.413593 2.794005 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 C 1.490655 2.459774 3.757076 4.281108 3.816157 8 C 2.459774 1.490655 2.552275 3.816157 4.281108 9 H 3.427895 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399133 2.158708 1.089440 2.157601 11 H 3.399133 3.883435 3.415106 2.157601 1.089440 12 H 2.158929 3.427895 3.906551 3.414417 2.164841 13 H 2.161053 3.199479 4.423566 4.829637 4.225087 14 H 3.199479 2.161053 2.918113 4.225087 4.829637 15 S 2.603206 2.603206 3.966791 4.965317 4.965317 16 O 3.491630 3.491630 4.750475 5.735838 5.735838 17 O 3.592128 3.592128 4.895600 5.916407 5.916407 18 H 2.161839 3.249004 4.458402 4.827056 4.185179 19 H 3.249004 2.161839 2.863119 4.185179 4.827056 6 7 8 9 10 6 C 0.000000 7 C 2.552275 0.000000 8 C 3.757076 2.697352 0.000000 9 H 3.906551 4.618543 2.803175 0.000000 10 H 3.415106 5.370263 4.704991 2.486780 0.000000 11 H 2.158708 4.704991 5.370263 4.312340 2.484947 12 H 1.088421 2.803175 4.618543 4.994954 4.312340 13 H 2.918113 1.109963 3.436691 5.302692 5.901770 14 H 4.423565 3.436691 1.109963 2.920389 5.008502 15 S 3.966791 1.779698 1.779698 4.475187 5.989456 16 O 4.750475 2.638796 2.638796 5.183083 6.724578 17 O 4.895600 2.640514 2.640514 5.316859 6.919459 18 H 2.863119 1.109800 3.522917 5.354281 5.897973 19 H 4.458402 3.522917 1.109800 2.822505 4.948446 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.008502 2.920389 0.000000 14 H 5.901769 5.302691 3.921931 0.000000 15 S 5.989456 4.475188 2.428571 2.428571 0.000000 16 O 6.724578 5.183084 3.449500 3.449500 1.446282 17 O 6.919459 5.316858 2.703147 2.703147 1.446644 18 H 4.948446 2.822505 1.750311 4.395247 2.428460 19 H 5.897973 5.354282 4.395247 1.750311 2.428460 16 17 18 19 16 O 0.000000 17 O 2.490986 0.000000 18 H 2.714153 3.384102 0.000000 19 H 2.714153 3.384101 4.144542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265722 0.6766275 0.6007636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9967409335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507778608 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022739 0.000011950 0.000092995 2 6 -0.000022737 -0.000011977 0.000092990 3 6 -0.000007378 0.000018726 -0.000025416 4 6 0.000014940 -0.000008391 -0.000151027 5 6 0.000014939 0.000008438 -0.000151011 6 6 -0.000007374 -0.000018720 -0.000025416 7 6 -0.000010292 0.000011105 0.000195567 8 6 -0.000010290 -0.000011162 0.000195560 9 1 -0.000000544 0.000001686 -0.000002222 10 1 0.000011784 0.000003236 -0.000020749 11 1 0.000011786 -0.000003229 -0.000020749 12 1 -0.000000543 -0.000001685 -0.000002220 13 1 -0.000006353 -0.000004206 0.000046186 14 1 -0.000006352 0.000004185 0.000046188 15 16 0.000056219 -0.000000016 0.000029216 16 8 0.000279290 0.000000046 -0.000177001 17 8 -0.000286796 0.000000014 -0.000133095 18 1 -0.000003779 -0.000028659 0.000005095 19 1 -0.000003783 0.000028659 0.000005110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286796 RMS 0.000079963 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 = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057269592 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.51640 # 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 -0.743210 0.709637 -0.105331 2 6 0 -0.743164 -0.709654 -0.105540 3 6 0 -1.945996 -1.409080 -0.175550 4 6 0 -3.152837 -0.697948 -0.243185 5 6 0 -3.152882 0.697814 -0.242979 6 6 0 -1.946087 1.409005 -0.175135 7 6 0 0.600393 1.348929 -0.015805 8 6 0 0.600481 -1.348886 -0.016202 9 1 0 -1.951349 -2.497489 -0.175738 10 1 0 -4.094938 -1.242569 -0.295245 11 1 0 -4.095019 1.242390 -0.294879 12 1 0 -1.951511 2.497414 -0.175002 13 1 0 0.816982 1.969986 -0.909915 14 1 0 0.817110 -1.969666 -0.910494 15 16 0 1.747441 0.000033 0.162890 16 8 0 2.280736 -0.000148 1.507304 17 8 0 2.667465 0.000227 -0.953492 18 1 0 0.657188 2.064608 0.830554 19 1 0 0.657322 -2.064809 0.829947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413630 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818085 2.429017 1.402408 7 C 1.490630 2.459871 3.757157 4.281138 3.816102 8 C 2.459871 1.490630 2.552168 3.816102 4.281138 9 H 3.427858 2.158934 1.088422 2.164826 3.414406 10 H 3.883460 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883460 3.415089 2.157612 1.089439 12 H 2.158934 3.427858 3.906498 3.414406 2.164826 13 H 2.161026 3.203365 4.426220 4.829271 4.221735 14 H 3.203365 2.161026 2.913615 4.221735 4.829271 15 S 2.603617 2.603617 3.967571 4.966367 4.966367 16 O 3.499804 3.499805 4.762599 5.751074 5.751073 17 O 3.585434 3.585434 4.886242 5.904904 5.904904 18 H 2.161699 3.245579 4.455931 4.827102 4.187748 19 H 3.245579 2.161699 2.866753 4.187748 4.827102 6 7 8 9 10 6 C 0.000000 7 C 2.552168 0.000000 8 C 3.757157 2.697815 0.000000 9 H 3.906498 4.618647 2.802958 0.000000 10 H 3.415089 5.370297 4.704905 2.486782 0.000000 11 H 2.158705 4.704905 5.370297 4.312332 2.484959 12 H 1.088422 2.802958 4.618647 4.994903 4.312332 13 H 2.913615 1.109980 3.443909 5.306695 5.901296 14 H 4.426220 3.443909 1.109980 2.912529 5.003541 15 S 3.967571 1.779655 1.779655 4.475861 5.990605 16 O 4.762599 2.638829 2.638829 5.194216 6.741069 17 O 4.886242 2.640273 2.640273 5.308194 6.907092 18 H 2.866752 1.109840 3.517407 5.350684 5.898097 19 H 4.455930 3.517406 1.109840 2.829095 4.952385 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003540 2.912530 0.000000 14 H 5.901296 5.306695 3.939652 0.000000 15 S 5.990605 4.475861 2.428453 2.428453 0.000000 16 O 6.741069 5.194216 3.444844 3.444844 1.446323 17 O 6.907092 5.308194 2.702987 2.702987 1.446635 18 H 4.952385 2.829095 1.750348 4.396838 2.428353 19 H 5.898097 5.350683 4.396838 1.750348 2.428353 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 2.712400 3.389056 0.000000 19 H 2.712400 3.389056 4.129417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268077 0.6764014 0.6005442 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9835918028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545649992 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020618 0.000012079 0.000078731 2 6 -0.000020618 -0.000012106 0.000078730 3 6 -0.000005341 0.000018578 -0.000021566 4 6 0.000016792 -0.000008349 -0.000127854 5 6 0.000016793 0.000008386 -0.000127864 6 6 -0.000005343 -0.000018571 -0.000021581 7 6 -0.000007077 0.000009988 0.000166411 8 6 -0.000007077 -0.000010039 0.000166409 9 1 -0.000000383 0.000001674 -0.000001882 10 1 0.000011907 0.000003227 -0.000017443 11 1 0.000011906 -0.000003221 -0.000017445 12 1 -0.000000385 -0.000001674 -0.000001885 13 1 -0.000006057 -0.000006344 0.000042673 14 1 -0.000006059 0.000006339 0.000042674 15 16 0.000051830 0.000000011 0.000025333 16 8 0.000230090 0.000000019 -0.000164605 17 8 -0.000253873 0.000000003 -0.000100733 18 1 -0.000003244 -0.000027246 0.000000948 19 1 -0.000003244 0.000027244 0.000000949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253873 RMS 0.000068633 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 = 0.000000015 at pt 44 Maximum DWI gradient std dev = 0.067044997 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.76071 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001424 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697604 0.732848 -0.667165 2 6 0 -0.697484 -0.732589 -0.667312 3 6 0 -1.846409 -1.414286 -0.077720 4 6 0 -2.896038 -0.725347 0.426540 5 6 0 -2.896123 0.725007 0.426766 6 6 0 -1.846611 1.414228 -0.077350 7 6 0 0.429111 1.422158 -1.023293 8 6 0 0.429380 -1.421631 -1.023584 9 1 0 -1.828359 -2.504165 -0.078262 10 1 0 -3.763624 -1.231708 0.848494 11 1 0 -3.763726 1.231134 0.848967 12 1 0 -1.828678 2.504108 -0.077532 13 1 0 1.142204 1.089692 -1.772106 14 1 0 1.142248 -1.088974 -1.772538 15 16 0 1.775574 -0.000072 0.359220 16 8 0 1.377587 -0.000248 1.724244 17 8 0 3.084216 0.000062 -0.202512 18 1 0 0.543497 2.476155 -0.797989 19 1 0 0.543970 -2.475638 -0.798418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465437 0.000000 3 C 2.505470 1.460260 0.000000 4 C 2.855807 2.455647 1.353010 0.000000 5 C 2.455653 2.855802 2.435771 1.450354 0.000000 6 C 1.460266 2.505468 2.828514 2.435771 1.353009 7 C 1.368015 2.457412 3.757328 4.215497 3.694032 8 C 2.457419 1.368039 2.464534 3.694059 4.215512 9 H 3.479032 2.182737 1.090029 2.135171 3.438419 10 H 3.944259 3.456588 2.137035 1.089565 2.181547 11 H 3.456595 3.944255 3.396042 2.181546 1.089566 12 H 2.182741 3.479030 3.918434 3.438419 2.135171 13 H 2.175575 2.815267 4.251195 4.943259 4.612604 14 H 2.815304 2.175580 3.451131 4.612583 4.943268 15 S 2.776193 2.776033 3.912758 4.728056 4.728113 16 O 3.250029 3.249889 3.954836 4.524784 4.524825 17 O 3.880083 3.879958 5.130986 6.056844 6.056896 18 H 2.143961 3.442840 4.622334 4.855871 4.049386 19 H 3.442835 2.143972 2.712892 4.049407 4.855867 6 7 8 9 10 6 C 0.000000 7 C 2.464504 0.000000 8 C 3.757338 2.843790 0.000000 9 H 3.918436 4.626583 2.676359 0.000000 10 H 3.396042 5.303360 4.595870 2.494649 0.000000 11 H 2.137035 4.595839 5.303371 4.307883 2.462842 12 H 1.090028 2.676321 4.626583 5.008273 4.307884 13 H 3.451164 1.086166 2.715722 4.960762 6.026906 14 H 4.251230 2.715827 1.086174 3.701060 5.563970 15 S 3.912935 2.397298 2.396918 4.410239 5.695527 16 O 3.954989 3.236017 3.235736 4.449351 5.358683 17 O 5.131139 3.121798 3.121463 5.515432 7.036674 18 H 2.712863 1.083861 3.905977 5.563030 5.916963 19 H 4.622323 3.905967 1.083863 2.479392 4.776510 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.564008 3.701121 0.000000 14 H 6.026920 4.960815 2.178665 0.000000 15 S 5.695574 4.410476 2.476144 2.476126 0.000000 16 O 5.358686 4.449532 3.669855 3.669903 1.421859 17 O 7.036723 5.515650 2.724395 2.724375 1.424109 18 H 4.776475 2.479325 1.797118 3.744114 2.998140 19 H 5.916949 5.563003 3.743999 1.797132 2.997566 16 17 18 19 16 O 0.000000 17 O 2.573902 0.000000 18 H 3.631795 3.597345 0.000000 19 H 3.631294 3.596810 4.951793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899670 0.6992019 0.6531279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4151865662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= 0.014224 0.000008 -0.026970 Rot= 0.999997 0.000008 -0.002400 -0.000001 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376885275642E-02 A.U. after 20 cycles NFock= 19 Conv=0.82D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.72D-08 Max=8.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.14D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156456 0.000130930 -0.000134319 2 6 -0.000155534 -0.000136698 -0.000143288 3 6 0.000012563 -0.000135735 0.000077012 4 6 -0.000061604 0.000027043 0.000115330 5 6 -0.000060292 -0.000026397 0.000116364 6 6 0.000010382 0.000134712 0.000079768 7 6 -0.001467130 0.001538030 -0.002364752 8 6 -0.001480316 -0.001538130 -0.002363078 9 1 -0.000013059 -0.000010397 0.000027123 10 1 -0.000000396 0.000009286 0.000014642 11 1 -0.000001297 -0.000009309 0.000012592 12 1 -0.000014300 0.000010830 0.000024804 13 1 -0.000089490 0.000110531 0.000230500 14 1 -0.000087898 -0.000108235 0.000233989 15 16 0.003898908 0.000008045 0.004249487 16 8 -0.000249268 -0.000002035 0.000980999 17 8 0.000432125 -0.000000956 -0.000402471 18 1 -0.000257604 0.000144952 -0.000375976 19 1 -0.000259334 -0.000146468 -0.000378727 ------------------------------------------------------------------- Cartesian Forces: Max 0.004249487 RMS 0.000988558 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 = 0.000004369 at pt 19 Maximum DWI gradient std dev = 0.055419548 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # 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 -0.696266 0.734998 -0.668706 2 6 0 -0.696161 -0.734747 -0.668880 3 6 0 -1.847399 -1.414828 -0.076683 4 6 0 -2.895855 -0.726128 0.426991 5 6 0 -2.895944 0.725787 0.427205 6 6 0 -1.847595 1.414765 -0.076310 7 6 0 0.417642 1.430437 -1.036339 8 6 0 0.417871 -1.429934 -1.036653 9 1 0 -1.829187 -2.504802 -0.076785 10 1 0 -3.763848 -1.231360 0.849494 11 1 0 -3.763985 1.230788 0.849888 12 1 0 -1.829527 2.504741 -0.076114 13 1 0 1.147505 1.089077 -1.764026 14 1 0 1.147599 -1.088333 -1.764378 15 16 0 1.784063 -0.000051 0.368484 16 8 0 1.376597 -0.000256 1.728721 17 8 0 3.086230 0.000058 -0.204216 18 1 0 0.527090 2.486912 -0.821082 19 1 0 0.527478 -2.486441 -0.821622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469744 0.000000 3 C 2.509452 1.462380 0.000000 4 C 2.858956 2.457572 1.351760 0.000000 5 C 2.457578 2.858952 2.436306 1.451915 0.000000 6 C 1.462387 2.509450 2.829593 2.436305 1.351760 7 C 1.363665 2.462439 3.761235 4.215610 3.690304 8 C 2.462441 1.363675 2.460329 3.690309 4.215612 9 H 3.482841 2.183442 1.090126 2.134304 3.439285 10 H 3.947347 3.458726 2.136408 1.089578 2.182203 11 H 3.458733 3.947344 3.395750 2.182202 1.089578 12 H 2.183446 3.482839 3.919610 3.439285 2.134303 13 H 2.173613 2.815100 4.252778 4.944116 4.613346 14 H 2.815115 2.173613 3.453249 4.613330 4.944119 15 S 2.787130 2.787008 3.922663 4.736269 4.736323 16 O 3.253462 3.253350 3.956595 4.524957 4.525007 17 O 3.881130 3.881022 5.134089 6.058970 6.059026 18 H 2.142200 3.449434 4.627732 4.857763 4.046843 19 H 3.449434 2.142208 2.709858 4.046844 4.857756 6 7 8 9 10 6 C 0.000000 7 C 2.460325 0.000000 8 C 3.761237 2.860371 0.000000 9 H 3.919610 4.631964 2.669449 0.000000 10 H 3.395750 5.303432 4.591705 2.494506 0.000000 11 H 2.136408 4.591701 5.303432 4.307759 2.462147 12 H 1.090125 2.669444 4.631965 5.009543 4.307760 13 H 3.453271 1.085705 2.721554 4.962202 6.027961 14 H 4.252795 2.721596 1.085715 3.703459 5.565528 15 S 3.922816 2.426300 2.425996 4.419006 5.703228 16 O 3.956746 3.257612 3.257365 4.450803 5.358435 17 O 5.134237 3.140028 3.139740 5.518323 7.039195 18 H 2.709855 1.083722 3.924293 5.569849 5.918489 19 H 4.627728 3.924296 1.083725 2.471637 4.773189 11 12 13 14 15 11 H 0.000000 12 H 2.494507 0.000000 13 H 5.565551 3.703495 0.000000 14 H 6.027965 4.962227 2.177411 0.000000 15 S 5.703293 4.419240 2.477702 2.477609 0.000000 16 O 5.358488 4.451030 3.665844 3.665800 1.419955 17 O 7.039267 5.518561 2.716178 2.716062 1.422542 18 H 4.773187 2.471627 1.796664 3.749296 3.029856 19 H 5.918478 5.569843 3.749252 1.796676 3.029437 16 17 18 19 16 O 0.000000 17 O 2.580522 0.000000 18 H 3.661852 3.621349 0.000000 19 H 3.661470 3.620922 4.973352 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745687 0.6971766 0.6516516 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1073737270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000256 0.000000 -0.000269 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318196963985E-02 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.93D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.17D-08 Max=6.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.36D-09 Max=2.94D-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 0.000055284 0.000357847 -0.000334617 2 6 0.000053617 -0.000358604 -0.000336220 3 6 -0.000140450 -0.000160424 0.000197715 4 6 -0.000023990 -0.000083868 0.000164149 5 6 -0.000024383 0.000083875 0.000162077 6 6 -0.000139614 0.000159948 0.000197527 7 6 -0.002753621 0.002281602 -0.003672776 8 6 -0.002756103 -0.002284092 -0.003678888 9 1 -0.000020714 -0.000013910 0.000036148 10 1 -0.000002389 0.000010746 0.000024787 11 1 -0.000002567 -0.000010682 0.000024304 12 1 -0.000020647 0.000013873 0.000036039 13 1 -0.000010563 0.000081242 0.000243799 14 1 -0.000011488 -0.000082033 0.000244853 15 16 0.006243013 0.000005866 0.006823171 16 8 -0.000340136 -0.000001300 0.001651316 17 8 0.000710453 -0.000000371 -0.000608340 18 1 -0.000407575 0.000217373 -0.000587095 19 1 -0.000408127 -0.000217087 -0.000587949 ------------------------------------------------------------------- Cartesian Forces: Max 0.006823171 RMS 0.001588630 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 = 0.000003101 at pt 14 Maximum DWI gradient std dev = 0.030249060 at pt 12 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48847 # 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 -0.695296 0.736815 -0.670200 2 6 0 -0.695194 -0.736567 -0.670378 3 6 0 -1.848317 -1.415276 -0.075790 4 6 0 -2.895753 -0.726754 0.427527 5 6 0 -2.895843 0.726415 0.427735 6 6 0 -1.848510 1.415212 -0.075418 7 6 0 0.406494 1.438340 -1.049544 8 6 0 0.406712 -1.437843 -1.049875 9 1 0 -1.829983 -2.505327 -0.075315 10 1 0 -3.763983 -1.231043 0.850680 11 1 0 -3.764125 1.230473 0.851057 12 1 0 -1.830320 2.505265 -0.074647 13 1 0 1.151559 1.089354 -1.757362 14 1 0 1.151653 -1.088616 -1.757712 15 16 0 1.792636 -0.000045 0.377890 16 8 0 1.375747 -0.000259 1.733407 17 8 0 3.088246 0.000057 -0.205852 18 1 0 0.509677 2.497544 -0.845630 19 1 0 0.510049 -2.497079 -0.846194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473381 0.000000 3 C 2.512822 1.464198 0.000000 4 C 2.861651 2.459258 1.350745 0.000000 5 C 2.459263 2.861647 2.436737 1.453169 0.000000 6 C 1.464203 2.512820 2.830488 2.436738 1.350745 7 C 1.360140 2.467327 3.765036 4.215947 3.687089 8 C 2.467329 1.360148 2.456523 3.687091 4.215948 9 H 3.486099 2.184116 1.090205 2.133550 3.439952 10 H 3.949985 3.460577 2.135900 1.089583 2.182703 11 H 3.460583 3.949981 3.395491 2.182702 1.089583 12 H 2.184119 3.486098 3.920583 3.439953 2.133550 13 H 2.171883 2.815318 4.254422 4.944969 4.613874 14 H 2.815334 2.171884 3.454763 4.613861 4.944971 15 S 2.798439 2.798326 3.932588 4.744635 4.744688 16 O 3.257272 3.257165 3.958542 4.525354 4.525408 17 O 3.882476 3.882372 5.137094 6.061160 6.061216 18 H 2.140771 3.455705 4.632812 4.859422 4.044246 19 H 3.455705 2.140776 2.706604 4.044242 4.859414 6 7 8 9 10 6 C 0.000000 7 C 2.456522 0.000000 8 C 3.765038 2.876183 0.000000 9 H 3.920583 4.637183 2.663099 0.000000 10 H 3.395491 5.303710 4.587982 2.494318 0.000000 11 H 2.135900 4.587980 5.303710 4.307584 2.461516 12 H 1.090205 2.663098 4.637184 5.010592 4.307584 13 H 3.454783 1.085319 2.728014 4.963930 6.028986 14 H 4.254438 2.728052 1.085325 3.705089 5.566640 15 S 3.932732 2.455180 2.454906 4.427776 5.710946 16 O 3.958692 3.279304 3.279075 4.452364 5.358252 17 O 5.137240 3.157889 3.157618 5.521138 7.041655 18 H 2.706605 1.083578 3.942029 5.576389 5.919797 19 H 4.632808 3.942029 1.083580 2.463751 4.769651 11 12 13 14 15 11 H 0.000000 12 H 2.494319 0.000000 13 H 5.566661 3.705122 0.000000 14 H 6.028991 4.963955 2.177970 0.000000 15 S 5.711012 4.427999 2.481345 2.481259 0.000000 16 O 5.358314 4.452592 3.663739 3.663694 1.418176 17 O 7.041730 5.521373 2.710075 2.709958 1.421041 18 H 4.769654 2.463748 1.796181 3.755605 3.062832 19 H 5.919786 5.576383 3.755564 1.796188 3.062449 16 17 18 19 16 O 0.000000 17 O 2.587156 0.000000 18 H 3.693310 3.646337 0.000000 19 H 3.692950 3.645933 4.994623 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9593455 0.6950698 0.6501813 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7955255849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238152906195E-02 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082352 0.000411311 -0.000427424 2 6 0.000081481 -0.000412166 -0.000428808 3 6 -0.000207622 -0.000147625 0.000223145 4 6 -0.000027620 -0.000103778 0.000216586 5 6 -0.000027869 0.000103923 0.000215020 6 6 -0.000206884 0.000147180 0.000222789 7 6 -0.003400177 0.002600067 -0.004498023 8 6 -0.003403414 -0.002601893 -0.004503240 9 1 -0.000022836 -0.000012981 0.000043422 10 1 -0.000000779 0.000010542 0.000036476 11 1 -0.000000895 -0.000010482 0.000036094 12 1 -0.000022767 0.000012938 0.000043312 13 1 -0.000007629 0.000089578 0.000217798 14 1 -0.000007689 -0.000089741 0.000217867 15 16 0.007665715 0.000004618 0.008434582 16 8 -0.000338907 -0.000001169 0.002127529 17 8 0.000874642 -0.000000205 -0.000698024 18 1 -0.000514356 0.000252915 -0.000739246 19 1 -0.000514747 -0.000253032 -0.000739855 ------------------------------------------------------------------- Cartesian Forces: Max 0.008434582 RMS 0.001946294 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 = 0.000002225 at pt 67 Maximum DWI gradient std dev = 0.016385474 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.73273 # 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 -0.694661 0.738317 -0.671651 2 6 0 -0.694561 -0.738070 -0.671833 3 6 0 -1.849179 -1.415613 -0.075037 4 6 0 -2.895729 -0.727243 0.428158 5 6 0 -2.895820 0.726904 0.428362 6 6 0 -1.849370 1.415547 -0.074666 7 6 0 0.395658 1.445735 -1.062955 8 6 0 0.395867 -1.445243 -1.063300 9 1 0 -1.830718 -2.505726 -0.073831 10 1 0 -3.764015 -1.230773 0.852093 11 1 0 -3.764160 1.230205 0.852458 12 1 0 -1.831052 2.505662 -0.073167 13 1 0 1.154206 1.090360 -1.752424 14 1 0 1.154302 -1.089624 -1.752775 15 16 0 1.801275 -0.000040 0.387443 16 8 0 1.375092 -0.000262 1.738342 17 8 0 3.090262 0.000057 -0.207370 18 1 0 0.491486 2.507808 -0.871471 19 1 0 0.491846 -2.507347 -0.872054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476387 0.000000 3 C 2.515606 1.465733 0.000000 4 C 2.863939 2.460740 1.349936 0.000000 5 C 2.460744 2.863935 2.437057 1.454146 0.000000 6 C 1.465737 2.515604 2.831161 2.437057 1.349935 7 C 1.357333 2.471954 3.768632 4.216454 3.684369 8 C 2.471957 1.357340 2.453115 3.684369 4.216454 9 H 3.488814 2.184735 1.090269 2.132896 3.440426 10 H 3.952220 3.462175 2.135494 1.089580 2.183073 11 H 3.462180 3.952216 3.395254 2.183072 1.089580 12 H 2.184737 3.488812 3.921317 3.440427 2.132896 13 H 2.170326 2.815808 4.256037 4.945765 4.614179 14 H 2.815823 2.170327 3.455716 4.614168 4.945768 15 S 2.810079 2.809973 3.942531 4.753139 4.753191 16 O 3.261508 3.261405 3.960743 4.526035 4.526092 17 O 3.884099 3.883998 5.140011 6.063411 6.063468 18 H 2.139619 3.461544 4.637483 4.860845 4.041662 19 H 3.461545 2.139623 2.703242 4.041657 4.860838 6 7 8 9 10 6 C 0.000000 7 C 2.453116 0.000000 8 C 3.768635 2.890977 0.000000 9 H 3.921317 4.642107 2.657321 0.000000 10 H 3.395255 5.304148 4.584686 2.494089 0.000000 11 H 2.135494 4.584686 5.304147 4.307364 2.460978 12 H 1.090269 2.657323 4.642109 5.011387 4.307365 13 H 3.455733 1.084921 2.734822 4.965811 6.029931 14 H 4.256052 2.734856 1.084926 3.706014 5.567325 15 S 3.942670 2.483883 2.483634 4.436508 5.718659 16 O 3.960892 3.301130 3.300916 4.454047 5.358173 17 O 5.140155 3.175358 3.175102 5.523841 7.044042 18 H 2.703246 1.083443 3.958858 5.582506 5.920891 19 H 4.637480 3.958857 1.083444 2.455904 4.765992 11 12 13 14 15 11 H 0.000000 12 H 2.494089 0.000000 13 H 5.567342 3.706042 0.000000 14 H 6.029935 4.965833 2.179984 0.000000 15 S 5.718725 4.436723 2.487307 2.487227 0.000000 16 O 5.358241 4.454276 3.663835 3.663790 1.416531 17 O 7.044119 5.524075 2.706338 2.706220 1.419609 18 H 4.765997 2.455906 1.795671 3.762651 3.096726 19 H 5.920880 5.582502 3.762614 1.795677 3.096372 16 17 18 19 16 O 0.000000 17 O 2.593762 0.000000 18 H 3.725895 3.671987 0.000000 19 H 3.725555 3.671599 5.015155 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9443346 0.6928760 0.6487273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4809064583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000342 0.000000 -0.000387 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146356043416E-02 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049756 0.000396567 -0.000485737 2 6 0.000049057 -0.000397370 -0.000486891 3 6 -0.000240791 -0.000114269 0.000213355 4 6 -0.000039939 -0.000096414 0.000264086 5 6 -0.000040104 0.000096605 0.000262807 6 6 -0.000240154 0.000113876 0.000212920 7 6 -0.003695175 0.002620516 -0.004946768 8 6 -0.003697946 -0.002621839 -0.004951656 9 1 -0.000022537 -0.000010086 0.000046535 10 1 0.000001738 0.000009297 0.000046656 11 1 0.000001653 -0.000009237 0.000046352 12 1 -0.000022470 0.000010044 0.000046428 13 1 -0.000020926 0.000096515 0.000166450 14 1 -0.000020988 -0.000096628 0.000166445 15 16 0.008397603 0.000003673 0.009315311 16 8 -0.000259451 -0.000001077 0.002440741 17 8 0.000954961 -0.000000111 -0.000692387 18 1 -0.000576984 0.000255128 -0.000832040 19 1 -0.000577304 -0.000255191 -0.000832607 ------------------------------------------------------------------- Cartesian Forces: Max 0.009315311 RMS 0.002128435 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 = 0.000001577 at pt 45 Maximum DWI gradient std dev = 0.011097430 at pt 24 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97699 # 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 -0.694330 0.739552 -0.673121 2 6 0 -0.694231 -0.739308 -0.673306 3 6 0 -1.850008 -1.415842 -0.074401 4 6 0 -2.895770 -0.727623 0.428891 5 6 0 -2.895862 0.727285 0.429092 6 6 0 -1.850197 1.415775 -0.074032 7 6 0 0.385070 1.452546 -1.076574 8 6 0 0.385272 -1.452057 -1.076932 9 1 0 -1.831397 -2.506003 -0.072360 10 1 0 -3.763949 -1.230551 0.853736 11 1 0 -3.764096 1.229984 0.854092 12 1 0 -1.831729 2.505938 -0.071700 13 1 0 1.155593 1.091806 -1.749155 14 1 0 1.155688 -1.091071 -1.749509 15 16 0 1.809954 -0.000037 0.397126 16 8 0 1.374691 -0.000264 1.743528 17 8 0 3.092275 0.000057 -0.208727 18 1 0 0.472785 2.517490 -0.898316 19 1 0 0.473137 -2.517030 -0.898917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478860 0.000000 3 C 2.517892 1.467040 0.000000 4 C 2.865898 2.462062 1.349284 0.000000 5 C 2.462065 2.865894 2.437275 1.454908 0.000000 6 C 1.467043 2.517890 2.831618 2.437275 1.349284 7 C 1.355079 2.476235 3.771946 4.217046 3.682057 8 C 2.476238 1.355084 2.450073 3.682057 4.217046 9 H 3.491055 2.185291 1.090322 2.132318 3.440740 10 H 3.954132 3.463574 2.135168 1.089570 2.183350 11 H 3.463578 3.954128 3.395031 2.183349 1.089570 12 H 2.185293 3.491053 3.921824 3.440740 2.132317 13 H 2.168904 2.816430 4.257551 4.946489 4.614316 14 H 2.816444 2.168906 3.456251 4.614308 4.946491 15 S 2.822031 2.821930 3.952488 4.761747 4.761798 16 O 3.266247 3.266147 3.963258 4.527048 4.527106 17 O 3.885987 3.885888 5.142857 6.065704 6.065761 18 H 2.138675 3.466884 4.641692 4.862037 4.039137 19 H 3.466885 2.138679 2.699897 4.039131 4.862030 6 7 8 9 10 6 C 0.000000 7 C 2.450074 0.000000 8 C 3.771949 2.904603 0.000000 9 H 3.921824 4.646642 2.652091 0.000000 10 H 3.395032 5.304664 4.581766 2.493831 0.000000 11 H 2.135168 4.581767 5.304664 4.307116 2.460535 12 H 1.090322 2.652095 4.646645 5.011941 4.307116 13 H 3.456265 1.084529 2.741628 4.967694 6.030777 14 H 4.257564 2.741657 1.084533 3.706418 5.567690 15 S 3.952622 2.512385 2.512156 4.445190 5.726347 16 O 3.963407 3.323098 3.322897 4.455915 5.358261 17 O 5.142999 3.192466 3.192222 5.526434 7.046349 18 H 2.699901 1.083317 3.974527 5.588107 5.921774 19 H 4.641689 3.974526 1.083318 2.448304 4.762322 11 12 13 14 15 11 H 0.000000 12 H 2.493831 0.000000 13 H 5.567704 3.706442 0.000000 14 H 6.030781 4.967714 2.182878 0.000000 15 S 5.726413 4.445398 2.495362 2.495287 0.000000 16 O 5.358334 4.456146 3.665986 3.665942 1.415010 17 O 7.046427 5.526666 2.704732 2.704614 1.418240 18 H 4.762328 2.448308 1.795195 3.769960 3.131155 19 H 5.921765 5.588104 3.769928 1.795200 3.130825 16 17 18 19 16 O 0.000000 17 O 2.600268 0.000000 18 H 3.759237 3.697936 0.000000 19 H 3.758913 3.697564 5.034520 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295713 0.6905979 0.6472960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1652815130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.494625921533E-03 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.26D-08 Max=6.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-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 -0.000016060 0.000349651 -0.000531812 2 6 -0.000016650 -0.000350403 -0.000532807 3 6 -0.000254610 -0.000074986 0.000187469 4 6 -0.000053221 -0.000078746 0.000306138 5 6 -0.000053344 0.000078948 0.000305067 6 6 -0.000254070 0.000074648 0.000187011 7 6 -0.003760842 0.002451249 -0.005134284 8 6 -0.003763226 -0.002452151 -0.005138721 9 1 -0.000021053 -0.000006590 0.000046559 10 1 0.000004505 0.000007605 0.000055083 11 1 0.000004440 -0.000007550 0.000054830 12 1 -0.000020994 0.000006555 0.000046452 13 1 -0.000042342 0.000097488 0.000107375 14 1 -0.000042397 -0.000097566 0.000107340 15 16 0.008638380 0.000002948 0.009672908 16 8 -0.000123139 -0.000001017 0.002631304 17 8 0.000978438 -0.000000067 -0.000618318 18 1 -0.000601767 0.000234646 -0.000875529 19 1 -0.000602046 -0.000234660 -0.000876065 ------------------------------------------------------------------- Cartesian Forces: Max 0.009672908 RMS 0.002189344 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 = 0.000001112 at pt 45 Maximum DWI gradient std dev = 0.008587361 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22126 # 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 -0.694298 0.740563 -0.674676 2 6 0 -0.694201 -0.740321 -0.674864 3 6 0 -1.850821 -1.415974 -0.073867 4 6 0 -2.895861 -0.727920 0.429735 5 6 0 -2.895952 0.727582 0.429933 6 6 0 -1.851009 1.415907 -0.073499 7 6 0 0.374686 1.458711 -1.090410 8 6 0 0.374882 -1.458225 -1.090780 9 1 0 -1.832026 -2.506173 -0.070920 10 1 0 -3.763787 -1.230375 0.855616 11 1 0 -3.763936 1.229811 0.855965 12 1 0 -1.832357 2.506107 -0.070263 13 1 0 1.155820 1.093423 -1.747506 14 1 0 1.155916 -1.092688 -1.747862 15 16 0 1.818649 -0.000034 0.406928 16 8 0 1.374611 -0.000266 1.748976 17 8 0 3.094285 0.000057 -0.209879 18 1 0 0.453852 2.526409 -0.925892 19 1 0 0.454196 -2.525951 -0.926510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480884 0.000000 3 C 2.519756 1.468154 0.000000 4 C 2.867585 2.463249 1.348755 0.000000 5 C 2.463253 2.867581 2.437406 1.455501 0.000000 6 C 1.468157 2.519754 2.831881 2.437406 1.348755 7 C 1.353255 2.480109 3.774925 4.217662 3.680092 8 C 2.480112 1.353259 2.447376 3.680091 4.217662 9 H 3.492884 2.185779 1.090365 2.131803 3.440925 10 H 3.955775 3.464806 2.134906 1.089556 2.183561 11 H 3.464809 3.955771 3.394816 2.183560 1.089556 12 H 2.185781 3.492883 3.922126 3.440925 2.131803 13 H 2.167582 2.817047 4.258877 4.947099 4.614319 14 H 2.817060 2.167584 3.456478 4.614312 4.947101 15 S 2.834299 2.834204 3.962457 4.770423 4.770474 16 O 3.271589 3.271492 3.966157 4.528444 4.528504 17 O 3.888154 3.888058 5.145650 6.068023 6.068080 18 H 2.137897 3.471680 4.645412 4.863019 4.036735 19 H 3.471681 2.137900 2.696692 4.036730 4.863014 6 7 8 9 10 6 C 0.000000 7 C 2.447379 0.000000 8 C 3.774928 2.916935 0.000000 9 H 3.922126 4.650725 2.647405 0.000000 10 H 3.394817 5.305202 4.579187 2.493557 0.000000 11 H 2.134906 4.579189 5.305201 4.306851 2.460186 12 H 1.090364 2.647410 4.650729 5.012280 4.306852 13 H 3.456490 1.084149 2.748101 4.969432 6.031485 14 H 4.258889 2.748127 1.084153 3.706463 5.567812 15 S 3.962586 2.540667 2.540455 4.453818 5.733991 16 O 3.966306 3.345232 3.345043 4.458039 5.358581 17 O 5.145791 3.209240 3.209006 5.528927 7.048574 18 H 2.696697 1.083195 3.988825 5.593129 5.922472 19 H 4.645410 3.988823 1.083196 2.441154 4.758767 11 12 13 14 15 11 H 0.000000 12 H 2.493557 0.000000 13 H 5.567824 3.706484 0.000000 14 H 6.031489 4.969450 2.186111 0.000000 15 S 5.734057 4.454020 2.505309 2.505240 0.000000 16 O 5.358658 4.458270 3.670069 3.670025 1.413599 17 O 7.048653 5.529157 2.705068 2.704950 1.416933 18 H 4.758773 2.441160 1.794786 3.777088 3.165754 19 H 5.922465 5.593128 3.777059 1.794790 3.165445 16 17 18 19 16 O 0.000000 17 O 2.606605 0.000000 18 H 3.792994 3.723845 0.000000 19 H 3.792686 3.723485 5.052360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150721 0.6882354 0.6458910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8497676018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.479828404025E-03 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098645 0.000293077 -0.000578265 2 6 -0.000099153 -0.000293747 -0.000579136 3 6 -0.000258603 -0.000038816 0.000156017 4 6 -0.000062971 -0.000059737 0.000342779 5 6 -0.000063068 0.000059927 0.000341865 6 6 -0.000258147 0.000038524 0.000155559 7 6 -0.003680642 0.002168928 -0.005138410 8 6 -0.003682701 -0.002169493 -0.005142352 9 1 -0.000019101 -0.000003330 0.000044507 10 1 0.000007264 0.000005856 0.000061944 11 1 0.000007209 -0.000005807 0.000061732 12 1 -0.000019050 0.000003296 0.000044403 13 1 -0.000065076 0.000090566 0.000048688 14 1 -0.000065124 -0.000090614 0.000048639 15 16 0.008533788 0.000002361 0.009659115 16 8 0.000051578 -0.000000965 0.002730386 17 8 0.000965033 -0.000000048 -0.000497944 18 1 -0.000596171 0.000200470 -0.000879518 19 1 -0.000596420 -0.000200450 -0.000880010 ------------------------------------------------------------------- Cartesian Forces: Max 0.009659115 RMS 0.002167568 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= -0.0001845232 Current lowest Hessian eigenvalue = 0.0000547593 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000779 at pt 45 Maximum DWI gradient std dev = 0.007308561 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46553 # 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 -0.694576 0.741387 -0.676384 2 6 0 -0.694481 -0.741146 -0.676574 3 6 0 -1.851635 -1.416026 -0.073421 4 6 0 -2.895987 -0.728151 0.430703 5 6 0 -2.896079 0.727813 0.430899 6 6 0 -1.851822 1.415957 -0.073054 7 6 0 0.364476 1.464176 -1.104472 8 6 0 0.364666 -1.463691 -1.104851 9 1 0 -1.832615 -2.506252 -0.069523 10 1 0 -3.763526 -1.230243 0.857753 11 1 0 -3.763676 1.229679 0.858096 12 1 0 -1.832944 2.506185 -0.068870 13 1 0 1.154969 1.094959 -1.747432 14 1 0 1.155064 -1.094224 -1.747790 15 16 0 1.827337 -0.000032 0.416838 16 8 0 1.374917 -0.000268 1.754702 17 8 0 3.096295 0.000056 -0.210781 18 1 0 0.434962 2.534421 -0.953932 19 1 0 0.435298 -2.533962 -0.954564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482532 0.000000 3 C 2.521265 1.469103 0.000000 4 C 2.869039 2.464317 1.348326 0.000000 5 C 2.464320 2.869036 2.437467 1.455964 0.000000 6 C 1.469105 2.521263 2.831983 2.437468 1.348326 7 C 1.351768 2.483532 3.777536 4.218255 3.678425 8 C 2.483535 1.351772 2.445018 3.678424 4.218255 9 H 3.494362 2.186198 1.090399 2.131345 3.441011 10 H 3.957189 3.465893 2.134695 1.089538 2.183724 11 H 3.465895 3.957186 3.394610 2.183723 1.089538 12 H 2.186199 3.494361 3.922258 3.441011 2.131345 13 H 2.166328 2.817531 4.259933 4.947549 4.614207 14 H 2.817543 2.166330 3.456488 4.614201 4.947551 15 S 2.846907 2.846816 3.972434 4.779135 4.779185 16 O 3.277656 3.277561 3.969515 4.530277 4.530338 17 O 3.890638 3.890543 5.148415 6.070357 6.070414 18 H 2.137256 3.475903 4.648640 4.863826 4.034528 19 H 3.475904 2.137258 2.693745 4.034524 4.863822 6 7 8 9 10 6 C 0.000000 7 C 2.445021 0.000000 8 C 3.777539 2.927868 0.000000 9 H 3.922258 4.654313 2.643271 0.000000 10 H 3.394611 5.305716 4.576930 2.493283 0.000000 11 H 2.134696 4.576932 5.305716 4.306583 2.459922 12 H 1.090399 2.643276 4.654317 5.012437 4.306584 13 H 3.456498 1.083789 2.753939 4.970891 6.032010 14 H 4.259943 2.753961 1.083792 3.706296 5.567754 15 S 3.972560 2.568706 2.568510 4.462391 5.741565 16 O 3.969664 3.367560 3.367381 4.460495 5.359193 17 O 5.148554 3.225704 3.225479 5.531337 7.050712 18 H 2.693750 1.083076 4.001577 5.597541 5.923022 19 H 4.648639 4.001575 1.083077 2.434645 4.755450 11 12 13 14 15 11 H 0.000000 12 H 2.493283 0.000000 13 H 5.567764 3.706313 0.000000 14 H 6.032013 4.970907 2.189183 0.000000 15 S 5.741631 4.462588 2.516972 2.516908 0.000000 16 O 5.359274 4.460728 3.675982 3.675939 1.412290 17 O 7.050793 5.531566 2.707186 2.707070 1.415684 18 H 4.755455 2.434651 1.794465 3.783626 3.200183 19 H 5.923016 5.597541 3.783601 1.794468 3.199894 16 17 18 19 16 O 0.000000 17 O 2.612712 0.000000 18 H 3.826860 3.749396 0.000000 19 H 3.826567 3.749049 5.068383 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9008412 0.6857872 0.6445142 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5350243143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142927252108E-02 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-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 -0.000189471 0.000237926 -0.000630239 2 6 -0.000189918 -0.000238526 -0.000631000 3 6 -0.000258102 -0.000010633 0.000123527 4 6 -0.000067128 -0.000043050 0.000374581 5 6 -0.000067219 0.000043218 0.000373794 6 6 -0.000257728 0.000010388 0.000123100 7 6 -0.003508183 0.001828369 -0.005014056 8 6 -0.003509949 -0.001828651 -0.005017488 9 1 -0.000017084 -0.000000737 0.000041170 10 1 0.000009965 0.000004294 0.000067611 11 1 0.000009920 -0.000004253 0.000067428 12 1 -0.000017043 0.000000713 0.000041071 13 1 -0.000085793 0.000076526 -0.000005275 14 1 -0.000085844 -0.000076562 -0.000005323 15 16 0.008190798 0.000001901 0.009384997 16 8 0.000248929 -0.000000925 0.002762483 17 8 0.000929377 -0.000000055 -0.000349168 18 1 -0.000567650 0.000159887 -0.000853382 19 1 -0.000567877 -0.000159829 -0.000853831 ------------------------------------------------------------------- Cartesian Forces: Max 0.009384997 RMS 0.002090523 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 = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006532944 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70980 # 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 -0.695191 0.742053 -0.678318 2 6 0 -0.695097 -0.741813 -0.678510 3 6 0 -1.852467 -1.416016 -0.073058 4 6 0 -2.896133 -0.728331 0.431811 5 6 0 -2.896225 0.727994 0.432005 6 6 0 -1.852653 1.415947 -0.072692 7 6 0 0.354423 1.468897 -1.118760 8 6 0 0.354608 -1.468412 -1.119148 9 1 0 -1.833173 -2.506262 -0.068180 10 1 0 -3.763155 -1.230146 0.860180 11 1 0 -3.763307 1.229584 0.860516 12 1 0 -1.833501 2.506193 -0.067530 13 1 0 1.153099 1.096189 -1.748899 14 1 0 1.153193 -1.095454 -1.749259 15 16 0 1.835990 -0.000030 0.426841 16 8 0 1.375683 -0.000270 1.760726 17 8 0 3.098314 0.000056 -0.211386 18 1 0 0.416379 2.541417 -0.982174 19 1 0 0.416709 -2.540957 -0.982821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483866 0.000000 3 C 2.522476 1.469907 0.000000 4 C 2.870288 2.465269 1.347977 0.000000 5 C 2.465271 2.870286 2.437478 1.456325 0.000000 6 C 1.469909 2.522475 2.831963 2.437478 1.347977 7 C 1.350549 2.486474 3.779759 4.218790 3.677026 8 C 2.486477 1.350552 2.442997 3.677025 4.218790 9 H 3.495542 2.186549 1.090427 2.130941 3.441028 10 H 3.958401 3.466845 2.134527 1.089516 2.183853 11 H 3.466847 3.958399 3.394417 2.183852 1.089516 12 H 2.186550 3.495541 3.922259 3.441028 2.130941 13 H 2.165117 2.817767 4.260639 4.947792 4.613993 14 H 2.817778 2.165119 3.456357 4.613988 4.947793 15 S 2.859885 2.859798 3.982415 4.787842 4.787891 16 O 3.284585 3.284492 3.973419 4.532604 4.532666 17 O 3.893490 3.893397 5.151177 6.072696 6.072754 18 H 2.136733 3.479539 4.651390 4.864497 4.032586 19 H 3.479540 2.136735 2.691156 4.032582 4.864494 6 7 8 9 10 6 C 0.000000 7 C 2.442999 0.000000 8 C 3.779762 2.937309 0.000000 9 H 3.922259 4.657379 2.639707 0.000000 10 H 3.394418 5.306174 4.574984 2.493020 0.000000 11 H 2.134527 4.574986 5.306174 4.306325 2.459730 12 H 1.090427 2.639712 4.657383 5.012455 4.306326 13 H 3.456364 1.083452 2.758868 4.971950 6.032302 14 H 4.260648 2.758888 1.083455 3.706047 5.567566 15 S 3.982538 2.596472 2.596290 4.470906 5.749033 16 O 3.973568 3.390112 3.389942 4.463367 5.360152 17 O 5.151316 3.241875 3.241659 5.533688 7.052758 18 H 2.691161 1.082956 4.012643 5.601332 5.923466 19 H 4.651390 4.012641 1.082956 2.428939 4.752488 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 5.567574 3.706061 0.000000 14 H 6.032305 4.971963 2.191644 0.000000 15 S 5.749099 4.471098 2.530194 2.530134 0.000000 16 O 5.360236 4.463601 3.683644 3.683602 1.411074 17 O 7.052840 5.533915 2.710962 2.710847 1.414495 18 H 4.752492 2.428945 1.794242 3.789214 3.234126 19 H 5.923462 5.601333 3.789192 1.794245 3.233855 16 17 18 19 16 O 0.000000 17 O 2.618527 0.000000 18 H 3.860561 3.774308 0.000000 19 H 3.860281 3.773972 5.082374 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868754 0.6832516 0.6431663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2213794159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233392400128E-02 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283014 0.000189060 -0.000688328 2 6 -0.000283407 -0.000189562 -0.000688993 3 6 -0.000256149 0.000007790 0.000091278 4 6 -0.000064983 -0.000029874 0.000402259 5 6 -0.000065068 0.000030010 0.000401579 6 6 -0.000255842 -0.000007996 0.000090888 7 6 -0.003279368 0.001468971 -0.004800558 8 6 -0.003280892 -0.001469038 -0.004803493 9 1 -0.000015269 0.000001029 0.000037054 10 1 0.000012688 0.000003053 0.000072475 11 1 0.000012647 -0.000003019 0.000072318 12 1 -0.000015236 -0.000001050 0.000036963 13 1 -0.000102863 0.000057316 -0.000052268 14 1 -0.000102911 -0.000057334 -0.000052314 15 16 0.007688649 0.000001527 0.008932589 16 8 0.000455710 -0.000000887 0.002746383 17 8 0.000881924 -0.000000073 -0.000186236 18 1 -0.000523207 0.000118417 -0.000805600 19 1 -0.000523411 -0.000118338 -0.000805996 ------------------------------------------------------------------- Cartesian Forces: Max 0.008932589 RMS 0.001977975 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 = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006031429 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95407 # 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 -0.696178 0.742587 -0.680554 2 6 0 -0.696084 -0.742349 -0.680748 3 6 0 -1.853333 -1.415967 -0.072780 4 6 0 -2.896281 -0.728473 0.433078 5 6 0 -2.896373 0.728136 0.433270 6 6 0 -1.853518 1.415897 -0.072415 7 6 0 0.344523 1.472838 -1.133262 8 6 0 0.344704 -1.472353 -1.133659 9 1 0 -1.833714 -2.506223 -0.066903 10 1 0 -3.762655 -1.230078 0.862942 11 1 0 -3.762809 1.229517 0.863272 12 1 0 -1.834041 2.506154 -0.066256 13 1 0 1.150260 1.096919 -1.751870 14 1 0 1.150353 -1.096184 -1.752232 15 16 0 1.844574 -0.000029 0.436917 16 8 0 1.376983 -0.000272 1.767073 17 8 0 3.100350 0.000056 -0.211647 18 1 0 0.398353 2.547324 -1.010367 19 1 0 0.398677 -2.546863 -1.011028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484936 0.000000 3 C 2.523441 1.470582 0.000000 4 C 2.871349 2.466103 1.347694 0.000000 5 C 2.466105 2.871347 2.437457 1.456609 0.000000 6 C 1.470584 2.523440 2.831864 2.437457 1.347694 7 C 1.349543 2.488912 3.781585 4.219241 3.675868 8 C 2.488915 1.349546 2.441313 3.675867 4.219241 9 H 3.496473 2.186837 1.090448 2.130592 3.441002 10 H 3.959428 3.467667 2.134394 1.089493 2.183956 11 H 3.467669 3.959426 3.394241 2.183956 1.089493 12 H 2.186838 3.496472 3.922173 3.441002 2.130592 13 H 2.163931 2.817658 4.260928 4.947781 4.613683 14 H 2.817667 2.163933 3.456147 4.613679 4.947783 15 S 2.873263 2.873180 3.992392 4.796494 4.796543 16 O 3.292524 3.292433 3.977963 4.535482 4.535546 17 O 3.896774 3.896683 5.153968 6.075031 6.075089 18 H 2.136317 3.482584 4.653691 4.865079 4.030974 19 H 3.482586 2.136319 2.689012 4.030971 4.865076 6 7 8 9 10 6 C 0.000000 7 C 2.441316 0.000000 8 C 3.781588 2.945191 0.000000 9 H 3.922174 4.659910 2.636733 0.000000 10 H 3.394242 5.306552 4.573347 2.492783 0.000000 11 H 2.134394 4.573349 5.306552 4.306087 2.459595 12 H 1.090448 2.636737 4.659913 5.012376 4.306087 13 H 3.456154 1.083145 2.762655 4.972509 6.032320 14 H 4.260936 2.762672 1.083147 3.705834 5.567290 15 S 3.992512 2.623919 2.623749 4.479358 5.756348 16 O 3.978114 3.412912 3.412751 4.466747 5.361507 17 O 5.154105 3.257767 3.257558 5.536007 7.054701 18 H 2.689016 1.082831 4.021925 5.604515 5.923854 19 H 4.653691 4.021923 1.082831 2.424168 4.749986 11 12 13 14 15 11 H 0.000000 12 H 2.492784 0.000000 13 H 5.567297 3.705845 0.000000 14 H 6.032322 4.972520 2.193103 0.000000 15 S 5.756414 4.479547 2.544829 2.544774 0.000000 16 O 5.361594 4.466983 3.692992 3.692951 1.409949 17 O 7.054784 5.536233 2.716293 2.716179 1.413368 18 H 4.749990 2.424175 1.794120 3.793549 3.267291 19 H 5.923851 5.604516 3.793530 1.794122 3.267037 16 17 18 19 16 O 0.000000 17 O 2.623991 0.000000 18 H 3.893858 3.798330 0.000000 19 H 3.893591 3.798006 5.094187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731667 0.6806277 0.6418469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9089370676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318191428852E-02 A.U. after 13 cycles NFock= 12 Conv=0.28D-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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-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 -0.000374586 0.000148058 -0.000750266 2 6 -0.000374930 -0.000148462 -0.000750839 3 6 -0.000254479 0.000016872 0.000058857 4 6 -0.000056584 -0.000020249 0.000426520 5 6 -0.000056667 0.000020348 0.000425932 6 6 -0.000254235 -0.000017041 0.000058512 7 6 -0.003019410 0.001119163 -0.004527133 8 6 -0.003020727 -0.001119063 -0.004529603 9 1 -0.000013829 0.000001991 0.000032375 10 1 0.000015523 0.000002172 0.000076840 11 1 0.000015487 -0.000002146 0.000076704 12 1 -0.000013804 -0.000002008 0.000032293 13 1 -0.000115644 0.000035384 -0.000091132 14 1 -0.000115690 -0.000035389 -0.000091173 15 16 0.007087056 0.000001228 0.008363788 16 8 0.000661017 -0.000000853 0.002696163 17 8 0.000829887 -0.000000098 -0.000020401 18 1 -0.000469102 0.000079976 -0.000743549 19 1 -0.000469284 -0.000079882 -0.000743890 ------------------------------------------------------------------- Cartesian Forces: Max 0.008363788 RMS 0.001844443 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 = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005661467 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19832 # 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 -0.697571 0.743012 -0.683166 2 6 0 -0.697479 -0.742775 -0.683362 3 6 0 -1.854252 -1.415900 -0.072597 4 6 0 -2.896410 -0.728586 0.434526 5 6 0 -2.896503 0.728249 0.434717 6 6 0 -1.854436 1.415829 -0.072233 7 6 0 0.334780 1.475980 -1.147954 8 6 0 0.334957 -1.475495 -1.148358 9 1 0 -1.834256 -2.506157 -0.065716 10 1 0 -3.762001 -1.230030 0.866095 11 1 0 -3.762156 1.229469 0.866421 12 1 0 -1.834582 2.506088 -0.065072 13 1 0 1.146503 1.096994 -1.756299 14 1 0 1.146596 -1.096258 -1.756662 15 16 0 1.853050 -0.000027 0.447038 16 8 0 1.378893 -0.000274 1.773767 17 8 0 3.102417 0.000056 -0.211518 18 1 0 0.381106 2.552112 -1.038266 19 1 0 0.381423 -2.551649 -1.038940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485786 0.000000 3 C 2.524204 1.471141 0.000000 4 C 2.872234 2.466815 1.347467 0.000000 5 C 2.466816 2.872232 2.437423 1.456835 0.000000 6 C 1.471142 2.524203 2.831729 2.437423 1.347467 7 C 1.348710 2.490838 3.783018 4.219591 3.674934 8 C 2.490841 1.348712 2.439970 3.674933 4.219591 9 H 3.497198 2.187068 1.090462 2.130299 3.440957 10 H 3.960282 3.468361 2.134290 1.089470 2.184040 11 H 3.468362 3.960280 3.394087 2.184039 1.089470 12 H 2.187069 3.497197 3.922044 3.440958 2.130299 13 H 2.162759 2.817128 4.260753 4.947485 4.613287 14 H 2.817136 2.162761 3.455913 4.613284 4.947486 15 S 2.887064 2.886985 4.002350 4.805032 4.805080 16 O 3.301621 3.301532 3.983250 4.538967 4.539032 17 O 3.900557 3.900467 5.156821 6.077353 6.077411 18 H 2.135998 3.485051 4.655584 4.865615 4.029749 19 H 3.485053 2.135999 2.687376 4.029746 4.865614 6 7 8 9 10 6 C 0.000000 7 C 2.439972 0.000000 8 C 3.783020 2.951474 0.000000 9 H 3.922044 4.661907 2.634363 0.000000 10 H 3.394088 5.306835 4.572017 2.492584 0.000000 11 H 2.134290 4.572019 5.306835 4.305878 2.459499 12 H 1.090462 2.634367 4.661910 5.012245 4.305878 13 H 3.455918 1.082870 2.765121 4.972494 6.032031 14 H 4.260760 2.765136 1.082872 3.705751 5.566962 15 S 4.002468 2.650988 2.650830 4.487742 5.763446 16 O 3.983401 3.435978 3.435824 4.470735 5.363297 17 O 5.156957 3.273389 3.273187 5.538330 7.056528 18 H 2.687379 1.082700 4.029375 5.607118 5.924232 19 H 4.655585 4.029374 1.082700 2.420427 4.748031 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.566968 3.705760 0.000000 14 H 6.032032 4.972503 2.193252 0.000000 15 S 5.763513 4.487928 2.560734 2.560683 0.000000 16 O 5.363388 4.470973 3.703966 3.703926 1.408912 17 O 7.056611 5.538555 2.723090 2.722978 1.412308 18 H 4.748035 2.420433 1.794094 3.796402 3.299419 19 H 5.924230 5.607120 3.796386 1.794095 3.299181 16 17 18 19 16 O 0.000000 17 O 2.629047 0.000000 18 H 3.926549 3.821261 0.000000 19 H 3.926293 3.820946 5.103761 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8597044 0.6779164 0.6405554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5976585523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396723887724E-02 A.U. after 12 cycles NFock= 11 Conv=0.80D-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=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000459729 0.000114838 -0.000812207 2 6 -0.000460025 -0.000115139 -0.000812697 3 6 -0.000254020 0.000018412 0.000025241 4 6 -0.000042471 -0.000013741 0.000447888 5 6 -0.000042549 0.000013802 0.000447383 6 6 -0.000253829 -0.000018548 0.000024942 7 6 -0.002746754 0.000799328 -0.004216072 8 6 -0.002747894 -0.000799104 -0.004218114 9 1 -0.000012905 0.000002298 0.000027148 10 1 0.000018556 0.000001629 0.000080878 11 1 0.000018522 -0.000001610 0.000080763 12 1 -0.000012886 -0.000002313 0.000027077 13 1 -0.000124017 0.000013168 -0.000121387 14 1 -0.000124061 -0.000013162 -0.000121423 15 16 0.006431980 0.000000990 0.007726262 16 8 0.000855998 -0.000000821 0.002622109 17 8 0.000777787 -0.000000126 0.000139629 18 1 -0.000410771 0.000047034 -0.000673567 19 1 -0.000410931 -0.000046934 -0.000673853 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726262 RMS 0.001700723 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 = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005332608 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44257 # 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 -0.699405 0.743344 -0.686223 2 6 0 -0.699314 -0.743108 -0.686420 3 6 0 -1.855243 -1.415835 -0.072530 4 6 0 -2.896498 -0.728677 0.436182 5 6 0 -2.896592 0.728341 0.436370 6 6 0 -1.855426 1.415764 -0.072168 7 6 0 0.325208 1.478327 -1.162793 8 6 0 0.325381 -1.477841 -1.163204 9 1 0 -1.834823 -2.506085 -0.064659 10 1 0 -3.761157 -1.229993 0.869705 11 1 0 -3.761313 1.229433 0.870026 12 1 0 -1.835149 2.506014 -0.064018 13 1 0 1.141889 1.096313 -1.762113 14 1 0 1.141981 -1.095576 -1.762478 15 16 0 1.861370 -0.000026 0.457168 16 8 0 1.381488 -0.000276 1.780829 17 8 0 3.104527 0.000055 -0.210955 18 1 0 0.364818 2.555793 -1.065642 19 1 0 0.365129 -2.555327 -1.066328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486452 0.000000 3 C 2.524803 1.471595 0.000000 4 C 2.872953 2.467400 1.347288 0.000000 5 C 2.467401 2.872951 2.437391 1.457019 0.000000 6 C 1.471596 2.524802 2.831598 2.437392 1.347288 7 C 1.348018 2.492258 3.784073 4.219832 3.674207 8 C 2.492260 1.348019 2.438962 3.674206 4.219832 9 H 3.497757 2.187248 1.090470 2.130064 3.440915 10 H 3.960971 3.468928 2.134210 1.089447 2.184107 11 H 3.468930 3.960970 3.393959 2.184107 1.089447 12 H 2.187249 3.497757 3.921910 3.440915 2.130064 13 H 2.161595 2.816135 4.260091 4.946884 4.612814 14 H 2.816142 2.161597 3.455696 4.612812 4.946885 15 S 2.901295 2.901219 4.012270 4.813386 4.813435 16 O 3.312013 3.311926 3.989382 4.543106 4.543172 17 O 3.904902 3.904814 5.159770 6.079650 6.079709 18 H 2.135767 3.486966 4.657120 4.866149 4.028947 19 H 3.486968 2.135769 2.686285 4.028945 4.866148 6 7 8 9 10 6 C 0.000000 7 C 2.438964 0.000000 8 C 3.784075 2.956167 0.000000 9 H 3.921910 4.663386 2.632598 0.000000 10 H 3.393959 5.307016 4.570989 2.492430 0.000000 11 H 2.134210 4.570991 5.307017 4.305705 2.459426 12 H 1.090470 2.632601 4.663389 5.012099 4.305705 13 H 3.455700 1.082629 2.766161 4.971865 6.031420 14 H 4.260096 2.766173 1.082631 3.705872 5.566616 15 S 4.012385 2.677609 2.677462 4.496052 5.770253 16 O 3.989534 3.459321 3.459174 4.475440 5.365552 17 O 5.159906 3.288753 3.288557 5.540697 7.058220 18 H 2.686288 1.082562 4.035006 5.609189 5.924645 19 H 4.657122 4.035004 1.082563 2.417759 4.746680 11 12 13 14 15 11 H 0.000000 12 H 2.492430 0.000000 13 H 5.566621 3.705879 0.000000 14 H 6.031420 4.971872 2.191889 0.000000 15 S 5.770320 4.496235 2.577755 2.577708 0.000000 16 O 5.365645 4.475679 3.716497 3.716459 1.407965 17 O 7.058304 5.540922 2.731267 2.731157 1.411321 18 H 4.746683 2.417764 1.794155 3.797638 3.330290 19 H 5.924644 5.609191 3.797624 1.794156 3.330066 16 17 18 19 16 O 0.000000 17 O 2.633642 0.000000 18 H 3.958473 3.842954 0.000000 19 H 3.958228 3.842648 5.111120 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464754 0.6751213 0.6392902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2874273394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468820146591E-02 A.U. after 12 cycles NFock= 11 Conv=0.70D-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=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-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 -0.000534289 0.000088628 -0.000869596 2 6 -0.000534545 -0.000088831 -0.000870011 3 6 -0.000255081 0.000014884 -0.000010546 4 6 -0.000023560 -0.000009702 0.000466636 5 6 -0.000023637 0.000009728 0.000466207 6 6 -0.000254936 -0.000014989 -0.000010800 7 6 -0.002475194 0.000523236 -0.003885067 8 6 -0.002476175 -0.000522925 -0.003886727 9 1 -0.000012603 0.000002139 0.000021283 10 1 0.000021806 0.000001365 0.000084616 11 1 0.000021775 -0.000001354 0.000084518 12 1 -0.000012591 -0.000002151 0.000021222 13 1 -0.000128236 -0.000007133 -0.000143105 14 1 -0.000128276 0.000007149 -0.000143133 15 16 0.005759055 0.000000807 0.007057424 16 8 0.001033606 -0.000000793 0.002531807 17 8 0.000728395 -0.000000157 0.000287095 18 1 -0.000352687 0.000020817 -0.000600793 19 1 -0.000352826 -0.000020717 -0.000601029 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057424 RMS 0.001554848 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 = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004996276 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.68682 # 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 -0.701701 0.743601 -0.689780 2 6 0 -0.701611 -0.743366 -0.689979 3 6 0 -1.856325 -1.415786 -0.072612 4 6 0 -2.896519 -0.728754 0.438069 5 6 0 -2.896612 0.728418 0.438256 6 6 0 -1.856508 1.415715 -0.072251 7 6 0 0.315821 1.479912 -1.177721 8 6 0 0.315990 -1.479425 -1.178138 9 1 0 -1.835450 -2.506022 -0.063793 10 1 0 -3.760084 -1.229960 0.873838 11 1 0 -3.760241 1.229401 0.874155 12 1 0 -1.835775 2.505951 -0.063155 13 1 0 1.136495 1.094842 -1.769207 14 1 0 1.136586 -1.094103 -1.769573 15 16 0 1.869482 -0.000025 0.467261 16 8 0 1.384833 -0.000279 1.788275 17 8 0 3.106695 0.000055 -0.209919 18 1 0 0.349615 2.558425 -1.092286 19 1 0 0.349920 -2.557955 -1.092982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486967 0.000000 3 C 2.525274 1.471956 0.000000 4 C 2.873517 2.467858 1.347150 0.000000 5 C 2.467859 2.873515 2.437375 1.457172 0.000000 6 C 1.471957 2.525273 2.831502 2.437375 1.347150 7 C 1.347439 2.493196 3.784779 4.219966 3.673670 8 C 2.493198 1.347440 2.438276 3.673669 4.219966 9 H 3.498185 2.187386 1.090471 2.129886 3.440889 10 H 3.961508 3.469373 2.134150 1.089425 2.184161 11 H 3.469375 3.961507 3.393859 2.184161 1.089425 12 H 2.187386 3.498184 3.921802 3.440889 2.129885 13 H 2.160440 2.814671 4.258950 4.945985 4.612279 14 H 2.814677 2.160441 3.455527 4.612276 4.945986 15 S 2.915940 2.915867 4.022124 4.821479 4.821527 16 O 3.323814 3.323729 3.996457 4.547935 4.548002 17 O 3.909861 3.909773 5.162851 6.081910 6.081969 18 H 2.135617 3.488373 4.658354 4.866715 4.028582 19 H 3.488374 2.135619 2.685744 4.028581 4.866715 6 7 8 9 10 6 C 0.000000 7 C 2.438277 0.000000 8 C 3.784781 2.959337 0.000000 9 H 3.921803 4.664383 2.631418 0.000000 10 H 3.393860 5.307099 4.570253 2.492328 0.000000 11 H 2.134151 4.570255 5.307099 4.305572 2.459361 12 H 1.090471 2.631421 4.664386 5.011973 4.305572 13 H 3.455530 1.082424 2.765762 4.970625 6.030496 14 H 4.258955 2.765773 1.082426 3.706237 5.566278 15 S 4.022237 2.703710 2.703572 4.504283 5.776682 16 O 3.996609 3.482943 3.482802 4.480975 5.368285 17 O 5.162986 3.303877 3.303687 5.543156 7.059754 18 H 2.685746 1.082419 4.038902 5.610787 5.925127 19 H 4.658355 4.038901 1.082419 2.416148 4.745955 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 5.566282 3.706242 0.000000 14 H 6.030496 4.970631 2.188945 0.000000 15 S 5.776749 4.504463 2.595726 2.595683 0.000000 16 O 5.368381 4.481216 3.730501 3.730464 1.407112 17 O 7.059839 5.543380 2.740734 2.740626 1.410415 18 H 4.745957 2.416153 1.794290 3.797236 3.359739 19 H 5.925126 5.610789 3.797224 1.794291 3.359529 16 17 18 19 16 O 0.000000 17 O 2.637724 0.000000 18 H 3.989521 3.863330 0.000000 19 H 3.989286 3.863033 5.116380 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334636 0.6722493 0.6380493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9780609099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534615229799E-02 A.U. after 12 cycles NFock= 11 Conv=0.57D-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=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-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 -0.000594856 0.000068283 -0.000918108 2 6 -0.000595074 -0.000068405 -0.000918453 3 6 -0.000257497 0.000008868 -0.000048898 4 6 -0.000001061 -0.000007440 0.000482676 5 6 -0.000001137 0.000007435 0.000482316 6 6 -0.000257394 -0.000008941 -0.000049104 7 6 -0.002214922 0.000298708 -0.003548272 8 6 -0.002215755 -0.000298335 -0.003549593 9 1 -0.000012980 0.000001710 0.000014713 10 1 0.000025241 0.000001303 0.000087950 11 1 0.000025213 -0.000001298 0.000087866 12 1 -0.000012973 -0.000001717 0.000014662 13 1 -0.000128810 -0.000023821 -0.000156751 14 1 -0.000128850 0.000023840 -0.000156772 15 16 0.005095933 0.000000672 0.006386684 16 8 0.001188564 -0.000000771 0.002430711 17 8 0.000682985 -0.000000191 0.000417048 18 1 -0.000298254 0.000001541 -0.000529241 19 1 -0.000298374 -0.000001440 -0.000529434 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386684 RMS 0.001412660 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004633293 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.93106 # 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 -0.704465 0.743797 -0.693877 2 6 0 -0.704375 -0.743561 -0.694077 3 6 0 -1.857517 -1.415765 -0.072882 4 6 0 -2.896444 -0.728820 0.440212 5 6 0 -2.896538 0.728484 0.440398 6 6 0 -1.857699 1.415694 -0.072522 7 6 0 0.306629 1.480804 -1.192669 8 6 0 0.306795 -1.480315 -1.193091 9 1 0 -1.836179 -2.505979 -0.063200 10 1 0 -3.758739 -1.229927 0.878554 11 1 0 -3.758898 1.229368 0.878867 12 1 0 -1.836504 2.505908 -0.062564 13 1 0 1.130417 1.092618 -1.777439 14 1 0 1.130506 -1.091878 -1.777806 15 16 0 1.877333 -0.000024 0.477271 16 8 0 1.388983 -0.000281 1.796114 17 8 0 3.108932 0.000054 -0.208383 18 1 0 0.335551 2.560110 -1.118021 19 1 0 0.335852 -2.559637 -1.118726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487358 0.000000 3 C 2.525643 1.472235 0.000000 4 C 2.873940 2.468197 1.347045 0.000000 5 C 2.468198 2.873939 2.437381 1.457304 0.000000 6 C 1.472236 2.525642 2.831459 2.437381 1.347045 7 C 1.346953 2.493697 3.785177 4.220002 3.673305 8 C 2.493699 1.346954 2.437884 3.673304 4.220002 9 H 3.498511 2.187488 1.090466 2.129761 3.440890 10 H 3.961908 3.469706 2.134107 1.089405 2.184203 11 H 3.469707 3.961907 3.393789 2.184203 1.089405 12 H 2.187488 3.498510 3.921743 3.440890 2.129760 13 H 2.159299 2.812773 4.257376 4.944818 4.611698 14 H 2.812778 2.159301 3.455423 4.611696 4.944818 15 S 2.930961 2.930891 4.031884 4.829230 4.829278 16 O 3.337099 3.337015 4.004561 4.553475 4.553544 17 O 3.915463 3.915377 5.166093 6.084117 6.084176 18 H 2.135539 3.489330 4.659340 4.867335 4.028638 19 H 3.489331 2.135540 2.685721 4.028637 4.867335 6 7 8 9 10 6 C 0.000000 7 C 2.437885 0.000000 8 C 3.785178 2.961119 0.000000 9 H 3.921743 4.664951 2.630775 0.000000 10 H 3.393789 5.307094 4.569789 2.492277 0.000000 11 H 2.134107 4.569790 5.307094 4.305479 2.459295 12 H 1.090466 2.630778 4.664954 5.011887 4.305480 13 H 3.455424 1.082253 2.764019 4.968824 6.029292 14 H 4.257379 2.764028 1.082254 3.706855 5.565970 15 S 4.031996 2.729223 2.729095 4.512438 5.782646 16 O 4.004714 3.506840 3.506705 4.487455 5.371498 17 O 5.166229 3.318786 3.318601 5.545756 7.061104 18 H 2.685722 1.082271 4.041225 5.611980 5.925699 19 H 4.659342 4.041224 1.082271 2.415519 4.745833 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 5.565973 3.706859 0.000000 14 H 6.029291 4.968829 2.184496 0.000000 15 S 5.782713 4.512615 2.614473 2.614434 0.000000 16 O 5.371597 4.487698 3.745874 3.745838 1.406354 17 O 7.061190 5.545981 2.751392 2.751286 1.409595 18 H 4.745835 2.415523 1.794485 3.795298 3.387673 19 H 5.925699 5.611983 3.795287 1.794486 3.387476 16 17 18 19 16 O 0.000000 17 O 2.641256 0.000000 18 H 4.019640 3.882392 0.000000 19 H 4.019413 3.882103 5.119748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206496 0.6693105 0.6368295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6693248771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594444093696E-02 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.22D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-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 -0.000639205 0.000052691 -0.000954360 2 6 -0.000639386 -0.000052736 -0.000954642 3 6 -0.000260834 0.000002572 -0.000089245 4 6 0.000023646 -0.000006387 0.000495521 5 6 0.000023575 0.000006356 0.000495223 6 6 -0.000260766 -0.000002616 -0.000089412 7 6 -0.001973089 0.000127999 -0.003216879 8 6 -0.001973791 -0.000127591 -0.003217917 9 1 -0.000014016 0.000001179 0.000007489 10 1 0.000028769 0.000001369 0.000090677 11 1 0.000028743 -0.000001370 0.000090608 12 1 -0.000014014 -0.000001184 0.000007448 13 1 -0.000126348 -0.000035867 -0.000163256 14 1 -0.000126384 0.000035890 -0.000163271 15 16 0.004463576 0.000000574 0.005736820 16 8 0.001317357 -0.000000751 0.002322703 17 8 0.000641747 -0.000000225 0.000526176 18 1 -0.000249740 -0.000011353 -0.000461766 19 1 -0.000249841 0.000011448 -0.000461918 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736820 RMS 0.001278196 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 = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004246568 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.17530 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707683 0.743944 -0.698532 2 6 0 -0.707594 -0.743708 -0.698733 3 6 0 -1.858835 -1.415775 -0.073383 4 6 0 -2.896248 -0.728878 0.442630 5 6 0 -2.896343 0.728542 0.442815 6 6 0 -1.859018 1.415703 -0.073024 7 6 0 0.297639 1.481101 -1.207559 8 6 0 0.297802 -1.480610 -1.207986 9 1 0 -1.837059 -2.505963 -0.062975 10 1 0 -3.757082 -1.229891 0.883900 11 1 0 -3.757242 1.229331 0.884209 12 1 0 -1.837384 2.505892 -0.062342 13 1 0 1.123763 1.089752 -1.786639 14 1 0 1.123851 -1.089010 -1.787007 15 16 0 1.884873 -0.000023 0.487150 16 8 0 1.393975 -0.000284 1.804344 17 8 0 3.111247 0.000053 -0.206332 18 1 0 0.322609 2.560989 -1.142709 19 1 0 0.322904 -2.560512 -1.143423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487652 0.000000 3 C 2.525935 1.472445 0.000000 4 C 2.874244 2.468428 1.346968 0.000000 5 C 2.468429 2.874243 2.437412 1.457420 0.000000 6 C 1.472445 2.525935 2.831478 2.437412 1.346968 7 C 1.346544 2.493827 3.785317 4.219958 3.673091 8 C 2.493828 1.346545 2.437747 3.673090 4.219959 9 H 3.498760 2.187561 1.090455 2.129683 3.440920 10 H 3.962190 3.469939 2.134077 1.089388 2.184236 11 H 3.469940 3.962189 3.393747 2.184236 1.089388 12 H 2.187561 3.498759 3.921741 3.440920 2.129683 13 H 2.158183 2.810514 4.255445 4.943436 4.611094 14 H 2.810518 2.158185 3.455387 4.611092 4.943435 15 S 2.946298 2.946230 4.041522 4.836562 4.836610 16 O 3.351899 3.351816 4.013758 4.559729 4.559800 17 O 3.921716 3.921631 5.169523 6.086254 6.086314 18 H 2.135521 3.489908 4.660130 4.868015 4.029069 19 H 3.489909 2.135522 2.686149 4.029068 4.868015 6 7 8 9 10 6 C 0.000000 7 C 2.437748 0.000000 8 C 3.785319 2.961711 0.000000 9 H 3.921741 4.665157 2.630595 0.000000 10 H 3.393747 5.307018 4.569565 2.492272 0.000000 11 H 2.134077 4.569567 5.307018 4.305425 2.459222 12 H 1.090455 2.630597 4.665159 5.011855 4.305425 13 H 3.455388 1.082113 2.761125 4.966554 6.027867 14 H 4.255447 2.761133 1.082115 3.707699 5.565707 15 S 4.041632 2.754102 2.753982 4.520526 5.788060 16 O 4.013912 3.531008 3.530877 4.494985 5.375178 17 O 5.169658 3.333519 3.333339 5.548550 7.062245 18 H 2.686150 1.082122 4.042202 5.612842 5.926364 19 H 4.660132 4.042201 1.082122 2.415737 4.746249 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 5.565710 3.707701 0.000000 14 H 6.027866 4.966558 2.178763 0.000000 15 S 5.788128 4.520702 2.633821 2.633787 0.000000 16 O 5.375280 4.495232 3.762494 3.762458 1.405697 17 O 7.062333 5.548775 2.763134 2.763030 1.408868 18 H 4.746251 2.415740 1.794723 3.792045 3.414072 19 H 5.926364 5.612845 3.792036 1.794724 3.413886 16 17 18 19 16 O 0.000000 17 O 2.644209 0.000000 18 H 4.048835 3.900217 0.000000 19 H 4.048616 3.899935 5.121501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080107 0.6663175 0.6356270 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3609422372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648756895515E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-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=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666637 0.000040838 -0.000976350 2 6 -0.000666783 -0.000040815 -0.000976576 3 6 -0.000264453 -0.000002453 -0.000130101 4 6 0.000049090 -0.000006121 0.000504355 5 6 0.000049024 0.000006069 0.000504114 6 6 -0.000264412 0.000002436 -0.000130233 7 6 -0.001753995 0.000008371 -0.002899461 8 6 -0.001754577 -0.000007948 -0.002900259 9 1 -0.000015596 0.000000675 -0.000000154 10 1 0.000032252 0.000001504 0.000092565 11 1 0.000032229 -0.000001508 0.000092510 12 1 -0.000015597 -0.000000678 -0.000000187 13 1 -0.000121586 -0.000042988 -0.000163866 14 1 -0.000121617 0.000043015 -0.000163876 15 16 0.003877052 0.000000508 0.005124744 16 8 0.001418195 -0.000000735 0.002210505 17 8 0.000604107 -0.000000255 0.000612686 18 1 -0.000208306 -0.000018879 -0.000400149 19 1 -0.000208389 0.000018965 -0.000400267 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124744 RMS 0.001153994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 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 68 Maximum DWI gradient std dev = 0.003855860 at pt 47 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41954 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711325 0.744053 -0.703742 2 6 0 -0.711238 -0.743817 -0.703944 3 6 0 -1.860294 -1.415814 -0.074157 4 6 0 -2.895908 -0.728931 0.445333 5 6 0 -2.896002 0.728594 0.445517 6 6 0 -1.860476 1.415742 -0.073798 7 6 0 0.288848 1.480925 -1.222318 8 6 0 0.289008 -1.480431 -1.222748 9 1 0 -1.838140 -2.505975 -0.063216 10 1 0 -3.755080 -1.229850 0.889899 11 1 0 -3.755241 1.229290 0.890205 12 1 0 -1.838464 2.505904 -0.062585 13 1 0 1.116652 1.086409 -1.796622 14 1 0 1.116737 -1.085665 -1.796989 15 16 0 1.892063 -0.000022 0.496855 16 8 0 1.399822 -0.000287 1.812954 17 8 0 3.113644 0.000052 -0.203768 18 1 0 0.310704 2.561224 -1.166260 19 1 0 0.310995 -2.560743 -1.166980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487869 0.000000 3 C 2.526169 1.472597 0.000000 4 C 2.874449 2.468571 1.346913 0.000000 5 C 2.468572 2.874448 2.437465 1.457525 0.000000 6 C 1.472598 2.526168 2.831556 2.437465 1.346913 7 C 1.346197 2.493663 3.785258 4.219857 3.673002 8 C 2.493665 1.346198 2.437814 3.673001 4.219857 9 H 3.498952 2.187612 1.090442 2.129644 3.440977 10 H 3.962376 3.470092 2.134057 1.089374 2.184261 11 H 3.470093 3.962375 3.393728 2.184260 1.089374 12 H 2.187611 3.498952 3.921795 3.440977 2.129644 13 H 2.157103 2.807997 4.253259 4.941908 4.610489 14 H 2.808001 2.157105 3.455411 4.610487 4.941907 15 S 2.961876 2.961811 4.051013 4.843411 4.843458 16 O 3.368196 3.368113 4.024085 4.566684 4.566756 17 O 3.928601 3.928516 5.173156 6.088306 6.088366 18 H 2.135551 3.490186 4.660767 4.868748 4.029804 19 H 3.490187 2.135552 2.686935 4.029803 4.868749 6 7 8 9 10 6 C 0.000000 7 C 2.437814 0.000000 8 C 3.785259 2.961356 0.000000 9 H 3.921795 4.665079 2.630782 0.000000 10 H 3.393728 5.306893 4.569542 2.492305 0.000000 11 H 2.134057 4.569543 5.306893 4.305403 2.459140 12 H 1.090442 2.630783 4.665081 5.011879 4.305403 13 H 3.455412 1.082001 2.757353 4.963941 6.026294 14 H 4.253260 2.757360 1.082002 3.708713 5.565497 15 S 4.051121 2.778319 2.778207 4.528565 5.792856 16 O 4.024241 3.555436 3.555309 4.503653 5.379300 17 O 5.173291 3.348119 3.347943 5.551585 7.063154 18 H 2.686936 1.081974 4.042109 5.613443 5.927110 19 H 4.660769 4.042108 1.081974 2.416624 4.747103 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 5.565500 3.708714 0.000000 14 H 6.026293 4.963944 2.172074 0.000000 15 S 5.792924 4.528738 2.653607 2.653577 0.000000 16 O 5.379405 4.503902 3.780229 3.780195 1.405140 17 O 7.063242 5.551811 2.775849 2.775748 1.408238 18 H 4.747105 2.416626 1.794990 3.787785 3.438987 19 H 5.927110 5.613446 3.787777 1.794990 3.438811 16 17 18 19 16 O 0.000000 17 O 2.646574 0.000000 18 H 4.077160 3.916946 0.000000 19 H 4.076946 3.916669 5.121968 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7955231 0.6632844 0.6344372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0526299871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698054907036E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000678020 0.000031850 -0.000983549 2 6 -0.000678135 -0.000031775 -0.000983728 3 6 -0.000267627 -0.000005427 -0.000169264 4 6 0.000073794 -0.000006354 0.000508217 5 6 0.000073733 0.000006288 0.000508026 6 6 -0.000267609 0.000005433 -0.000169366 7 6 -0.001559459 -0.000066846 -0.002602185 8 6 -0.001559933 0.000067272 -0.002602786 9 1 -0.000017524 0.000000281 -0.000007815 10 1 0.000035525 0.000001664 0.000093398 11 1 0.000035504 -0.000001672 0.000093354 12 1 -0.000017527 -0.000000281 -0.000007840 13 1 -0.000115225 -0.000045594 -0.000160018 14 1 -0.000115252 0.000045622 -0.000160024 15 16 0.003346179 0.000000466 0.004561998 16 8 0.001490846 -0.000000721 0.002096089 17 8 0.000569073 -0.000000284 0.000676121 18 1 -0.000174138 -0.000022249 -0.000345269 19 1 -0.000174205 0.000022327 -0.000345359 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561998 RMS 0.001041368 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 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 = 0.003484671 at pt 47 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66378 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715348 0.744133 -0.709482 2 6 0 -0.715261 -0.743896 -0.709686 3 6 0 -1.861900 -1.415875 -0.075237 4 6 0 -2.895405 -0.728978 0.448320 5 6 0 -2.895500 0.728641 0.448502 6 6 0 -1.862082 1.415804 -0.074878 7 6 0 0.280245 1.480408 -1.236878 8 6 0 0.280403 -1.479912 -1.237312 9 1 0 -1.839464 -2.506012 -0.064005 10 1 0 -3.752711 -1.229807 0.896546 11 1 0 -3.752873 1.229246 0.896849 12 1 0 -1.839789 2.505941 -0.063375 13 1 0 1.109195 1.082782 -1.807203 14 1 0 1.109279 -1.082036 -1.807570 15 16 0 1.898878 -0.000021 0.506356 16 8 0 1.406518 -0.000290 1.821922 17 8 0 3.116123 0.000051 -0.200711 18 1 0 0.299705 2.560986 -1.188626 19 1 0 0.299992 -2.560501 -1.189352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488029 0.000000 3 C 2.526358 1.472706 0.000000 4 C 2.874580 2.468648 1.346875 0.000000 5 C 2.468649 2.874579 2.437536 1.457619 0.000000 6 C 1.472706 2.526357 2.831679 2.437536 1.346875 7 C 1.345903 2.493290 3.785057 4.219720 3.673012 8 C 2.493291 1.345903 2.438028 3.673011 4.219719 9 H 3.499103 2.187644 1.090426 2.129633 3.441055 10 H 3.962491 3.470186 2.134045 1.089362 2.184279 11 H 3.470186 3.962490 3.393729 2.184279 1.089362 12 H 2.187644 3.499103 3.921896 3.441055 2.129633 13 H 2.156069 2.805341 4.250930 4.940312 4.609902 14 H 2.805344 2.156070 3.455479 4.609901 4.940311 15 S 2.977618 2.977555 4.060338 4.849731 4.849778 16 O 3.385925 3.385843 4.035548 4.574309 4.574383 17 O 3.936074 3.935990 5.176998 6.090254 6.090314 18 H 2.135619 3.490242 4.661287 4.869515 4.030758 19 H 3.490243 2.135619 2.687973 4.030757 4.869516 6 7 8 9 10 6 C 0.000000 7 C 2.438029 0.000000 8 C 3.785058 2.960320 0.000000 9 H 3.921896 4.664798 2.631229 0.000000 10 H 3.393729 5.306741 4.569673 2.492363 0.000000 11 H 2.134045 4.569674 5.306741 4.305407 2.459053 12 H 1.090426 2.631230 4.664800 5.011953 4.305407 13 H 3.455480 1.081912 2.753012 4.961126 6.024654 14 H 4.250931 2.753017 1.081913 3.709827 5.565342 15 S 4.060445 2.801875 2.801770 4.536574 5.796989 16 O 4.035705 3.580114 3.579990 4.513509 5.383835 17 O 5.177134 3.362633 3.362460 5.554897 7.063809 18 H 2.687973 1.081830 4.041237 5.613848 5.927911 19 H 4.661289 4.041236 1.081830 2.417984 4.748275 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 5.565344 3.709827 0.000000 14 H 6.024652 4.961128 2.164818 0.000000 15 S 5.797057 4.536746 2.673690 2.673664 0.000000 16 O 5.383942 4.513762 3.798947 3.798913 1.404682 17 O 7.063899 5.555124 2.789424 2.789324 1.407704 18 H 4.748276 2.417985 1.795271 3.782871 3.462524 19 H 5.927911 5.613850 3.782864 1.795271 3.462357 16 17 18 19 16 O 0.000000 17 O 2.648357 0.000000 18 H 4.104701 3.932757 0.000000 19 H 4.104492 3.932484 5.121486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831652 0.6602254 0.6332552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7441557447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742846104856E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-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 -0.000675462 0.000025015 -0.000976696 2 6 -0.000675550 -0.000024900 -0.000976831 3 6 -0.000269651 -0.000006242 -0.000204287 4 6 0.000096389 -0.000006916 0.000506234 5 6 0.000096334 0.000006841 0.000506087 6 6 -0.000269651 0.000006268 -0.000204363 7 6 -0.001389286 -0.000106762 -0.002329070 8 6 -0.001389661 0.000107180 -0.002329513 9 1 -0.000019554 0.000000041 -0.000015001 10 1 0.000038416 0.000001824 0.000093025 11 1 0.000038398 -0.000001835 0.000092992 12 1 -0.000019559 -0.000000038 -0.000015022 13 1 -0.000107916 -0.000044584 -0.000153151 14 1 -0.000107937 0.000044613 -0.000153153 15 16 0.002876210 0.000000442 0.004055350 16 8 0.001536406 -0.000000708 0.001980964 17 8 0.000535517 -0.000000310 0.000717157 18 1 -0.000146695 -0.000022673 -0.000297327 19 1 -0.000146748 0.000022743 -0.000297394 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055350 RMS 0.000940682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003158204 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90803 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719701 0.744192 -0.715711 2 6 0 -0.719614 -0.743954 -0.715915 3 6 0 -1.863654 -1.415952 -0.076638 4 6 0 -2.894730 -0.729021 0.451575 5 6 0 -2.894825 0.728683 0.451756 6 6 0 -1.863836 1.415881 -0.076280 7 6 0 0.271815 1.479676 -1.251188 8 6 0 0.271971 -1.479177 -1.251624 9 1 0 -1.841062 -2.506069 -0.065394 10 1 0 -3.749969 -1.229763 0.903806 11 1 0 -3.750132 1.229201 0.904107 12 1 0 -1.841387 2.505998 -0.064765 13 1 0 1.101494 1.079065 -1.818217 14 1 0 1.101577 -1.078316 -1.818584 15 16 0 1.905308 -0.000020 0.515635 16 8 0 1.414031 -0.000293 1.831221 17 8 0 3.118675 0.000049 -0.197200 18 1 0 0.289459 2.560433 -1.209802 19 1 0 0.289743 -2.559943 -1.210533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488146 0.000000 3 C 2.526513 1.472781 0.000000 4 C 2.874659 2.468680 1.346848 0.000000 5 C 2.468681 2.874658 2.437617 1.457705 0.000000 6 C 1.472781 2.526512 2.831833 2.437617 1.346848 7 C 1.345651 2.492786 3.784767 4.219568 3.673094 8 C 2.492787 1.345652 2.438336 3.673093 4.219568 9 H 3.499223 2.187664 1.090409 2.129642 3.441146 10 H 3.962557 3.470239 2.134039 1.089353 2.184292 11 H 3.470239 3.962556 3.393744 2.184292 1.089353 12 H 2.187663 3.499223 3.922031 3.441146 2.129641 13 H 2.155090 2.802660 4.248566 4.938718 4.609351 14 H 2.802663 2.155091 3.455571 4.609349 4.938717 15 S 2.993448 2.993387 4.069487 4.855503 4.855550 16 O 3.404986 3.404904 4.048116 4.582564 4.582638 17 O 3.944075 3.943991 5.181043 6.092084 6.092145 18 H 2.135711 3.490147 4.661716 4.870292 4.031842 19 H 3.490148 2.135712 2.689154 4.031841 4.870292 6 7 8 9 10 6 C 0.000000 7 C 2.438337 0.000000 8 C 3.784768 2.958854 0.000000 9 H 3.922031 4.664389 2.631835 0.000000 10 H 3.393744 5.306581 4.569911 2.492435 0.000000 11 H 2.134039 4.569912 5.306581 4.305430 2.458964 12 H 1.090409 2.631836 4.664390 5.012067 4.305430 13 H 3.455571 1.081840 2.748407 4.958247 6.023022 14 H 4.248567 2.748412 1.081841 3.710968 5.565235 15 S 4.069593 2.824794 2.824695 4.544576 5.800440 16 O 4.048274 3.605025 3.604904 4.524566 5.388747 17 O 5.181179 3.377099 3.376928 5.558507 7.064200 18 H 2.689155 1.081692 4.039864 5.614110 5.928735 19 H 4.661717 4.039864 1.081693 2.419623 4.749640 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 5.565237 3.710968 0.000000 14 H 6.023020 4.958248 2.157381 0.000000 15 S 5.800508 4.544746 2.693958 2.693935 0.000000 16 O 5.388857 4.524821 3.818519 3.818486 1.404321 17 O 7.064291 5.558735 2.803745 2.803648 1.407265 18 H 4.749641 2.419624 1.795556 3.777651 3.484827 19 H 5.928735 5.614112 3.777645 1.795556 3.484669 16 17 18 19 16 O 0.000000 17 O 2.649585 0.000000 18 H 4.131562 3.947833 0.000000 19 H 4.131355 3.947564 5.120376 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7709205 0.6571540 0.6320763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4353953953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000347 0.000000 -0.000573 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783616877635E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000661756 0.000019791 -0.000957409 2 6 -0.000661819 -0.000019645 -0.000957508 3 6 -0.000269923 -0.000005262 -0.000233005 4 6 0.000115727 -0.000007697 0.000497863 5 6 0.000115677 0.000007617 0.000497754 6 6 -0.000269938 0.000005306 -0.000233065 7 6 -0.001241898 -0.000121227 -0.002082267 8 6 -0.001242184 0.000121631 -0.002082580 9 1 -0.000021441 -0.000000031 -0.000021245 10 1 0.000040767 0.000001974 0.000091390 11 1 0.000040753 -0.000001985 0.000091366 12 1 -0.000021447 0.000000036 -0.000021260 13 1 -0.000100222 -0.000041105 -0.000144539 14 1 -0.000100240 0.000041134 -0.000144539 15 16 0.002468587 0.000000434 0.003607495 16 8 0.001557000 -0.000000698 0.001866396 17 8 0.000502416 -0.000000333 0.000737349 18 1 -0.000125009 -0.000021221 -0.000256074 19 1 -0.000125049 0.000021282 -0.000256122 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607495 RMS 0.000851593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002902442 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.15228 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724327 0.744235 -0.722371 2 6 0 -0.724241 -0.743997 -0.722576 3 6 0 -1.865551 -1.416036 -0.078362 4 6 0 -2.893884 -0.729060 0.455068 5 6 0 -2.893979 0.728721 0.455248 6 6 0 -1.865733 1.415965 -0.078004 7 6 0 0.263538 1.478838 -1.265212 8 6 0 0.263692 -1.478337 -1.265650 9 1 0 -1.842946 -2.506140 -0.067395 10 1 0 -3.746865 -1.229720 0.911613 11 1 0 -3.747029 1.229157 0.911913 12 1 0 -1.843272 2.506069 -0.066767 13 1 0 1.093630 1.075422 -1.829529 14 1 0 1.093712 -1.074671 -1.829896 15 16 0 1.911362 -0.000019 0.524689 16 8 0 1.422313 -0.000297 1.840814 17 8 0 3.121286 0.000048 -0.193291 18 1 0 0.279814 2.559700 -1.229822 19 1 0 0.280095 -2.559206 -1.230557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488232 0.000000 3 C 2.526641 1.472833 0.000000 4 C 2.874706 2.468687 1.346830 0.000000 5 C 2.468687 2.874705 2.437702 1.457781 0.000000 6 C 1.472833 2.526640 2.832001 2.437702 1.346830 7 C 1.345435 2.492219 3.784432 4.219417 3.673224 8 C 2.492220 1.345435 2.438690 3.673223 4.219417 9 H 3.499320 2.187673 1.090393 2.129660 3.441243 10 H 3.962593 3.470268 2.134036 1.089345 2.184302 11 H 3.470268 3.962592 3.393767 2.184302 1.089345 12 H 2.187672 3.499320 3.922185 3.441243 2.129660 13 H 2.154171 2.800051 4.246258 4.937186 4.608843 14 H 2.800053 2.154172 3.455668 4.608842 4.937184 15 S 3.009307 3.009248 4.078461 4.860734 4.860780 16 O 3.425246 3.425164 4.061724 4.591399 4.591474 17 O 3.952529 3.952445 5.185272 6.093786 6.093848 18 H 2.135818 3.489962 4.662073 4.871052 4.032977 19 H 3.489963 2.135818 2.690387 4.032977 4.871052 6 7 8 9 10 6 C 0.000000 7 C 2.438690 0.000000 8 C 3.784433 2.957175 0.000000 9 H 3.922185 4.663914 2.632512 0.000000 10 H 3.393767 5.306429 4.570214 2.492511 0.000000 11 H 2.134036 4.570215 5.306428 4.305464 2.458877 12 H 1.090393 2.632512 4.663915 5.012209 4.305464 13 H 3.455668 1.081782 2.743801 4.955420 6.021457 14 H 4.246258 2.743805 1.081783 3.712072 5.565169 15 S 4.078565 2.847119 2.847026 4.552586 5.803224 16 O 4.061885 3.630151 3.630031 4.536786 5.394006 17 O 5.185409 3.391542 3.391374 5.562412 7.064322 18 H 2.690388 1.081563 4.038228 5.614275 5.929553 19 H 4.662074 4.038227 1.081563 2.421376 4.751087 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 5.565171 3.712071 0.000000 14 H 6.021455 4.955421 2.150093 0.000000 15 S 5.803293 4.552754 2.714333 2.714314 0.000000 16 O 5.394119 4.537046 3.838831 3.838798 1.404049 17 O 7.064414 5.562642 2.818704 2.818608 1.406916 18 H 4.751088 2.421377 1.795836 3.772422 3.506055 19 H 5.929553 5.614277 3.772417 1.795836 3.505904 16 17 18 19 16 O 0.000000 17 O 2.650300 0.000000 18 H 4.157848 3.962346 0.000000 19 H 4.157644 3.962079 5.118906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587804 0.6540812 0.6308965 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1263653427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000336 0.000000 -0.000556 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820815271794E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-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 -0.000639833 0.000015782 -0.000927783 2 6 -0.000639877 -0.000015614 -0.000927855 3 6 -0.000268015 -0.000003075 -0.000253963 4 6 0.000130975 -0.000008607 0.000483044 5 6 0.000130931 0.000008528 0.000482965 6 6 -0.000268038 0.000003131 -0.000254006 7 6 -0.001114959 -0.000119357 -0.001862350 8 6 -0.001115167 0.000119742 -0.001862560 9 1 -0.000022977 0.000000051 -0.000026194 10 1 0.000042455 0.000002104 0.000088536 11 1 0.000042442 -0.000002117 0.000088519 12 1 -0.000022983 -0.000000044 -0.000026205 13 1 -0.000092600 -0.000036266 -0.000135198 14 1 -0.000092612 0.000036295 -0.000135196 15 16 0.002121742 0.000000434 0.003217824 16 8 0.001555474 -0.000000689 0.001753545 17 8 0.000469006 -0.000000350 0.000738909 18 1 -0.000107967 -0.000018767 -0.000220999 19 1 -0.000107997 0.000018820 -0.000221031 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217824 RMS 0.000773281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002746840 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.39655 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729177 0.744268 -0.729399 2 6 0 -0.729091 -0.744028 -0.729604 3 6 0 -1.867578 -1.416120 -0.080389 4 6 0 -2.892875 -0.729094 0.458757 5 6 0 -2.892971 0.728755 0.458937 6 6 0 -1.867760 1.416050 -0.080031 7 6 0 0.255391 1.477977 -1.278935 8 6 0 0.255544 -1.477472 -1.279374 9 1 0 -1.845110 -2.506218 -0.069978 10 1 0 -3.743428 -1.229680 0.919879 11 1 0 -3.743593 1.229115 0.920177 12 1 0 -1.845436 2.506147 -0.069351 13 1 0 1.085660 1.071975 -1.841040 14 1 0 1.085741 -1.071221 -1.841406 15 16 0 1.917065 -0.000017 0.533530 16 8 0 1.431296 -0.000301 1.850666 17 8 0 3.123935 0.000046 -0.189051 18 1 0 0.270631 2.558891 -1.248752 19 1 0 0.270910 -2.558394 -1.249489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488296 0.000000 3 C 2.526747 1.472869 0.000000 4 C 2.874735 2.468681 1.346818 0.000000 5 C 2.468682 2.874734 2.437784 1.457849 0.000000 6 C 1.472869 2.526747 2.832170 2.437784 1.346818 7 C 1.345248 2.491641 3.784086 4.219279 3.673380 8 C 2.491641 1.345248 2.439053 3.673379 4.219278 9 H 3.499400 2.187674 1.090379 2.129681 3.441339 10 H 3.962613 3.470285 2.134035 1.089339 2.184310 11 H 3.470286 3.962612 3.393793 2.184310 1.089339 12 H 2.187674 3.499400 3.922346 3.441339 2.129681 13 H 2.153316 2.797584 4.244070 4.935753 4.608384 14 H 2.797586 2.153317 3.455754 4.608383 4.935752 15 S 3.025153 3.025095 4.087269 4.865457 4.865503 16 O 3.446558 3.446476 4.076284 4.600762 4.600839 17 O 3.961352 3.961269 5.189656 6.095351 6.095413 18 H 2.135931 3.489733 4.662374 4.871777 4.034103 19 H 3.489734 2.135932 2.691601 4.034102 4.871777 6 7 8 9 10 6 C 0.000000 7 C 2.439053 0.000000 8 C 3.784087 2.955449 0.000000 9 H 3.922346 4.663420 2.633193 0.000000 10 H 3.393794 5.306293 4.570546 2.492584 0.000000 11 H 2.134035 4.570547 5.306292 4.305503 2.458796 12 H 1.090379 2.633193 4.663421 5.012365 4.305503 13 H 3.455754 1.081733 2.739387 4.952730 6.019998 14 H 4.244070 2.739391 1.081734 3.713093 5.565131 15 S 4.087372 2.868912 2.868823 4.560617 5.805387 16 O 4.076446 3.655469 3.655349 4.550091 5.399584 17 O 5.189795 3.405975 3.405808 5.566591 7.064178 18 H 2.691601 1.081443 4.036508 5.614374 5.930338 19 H 4.662375 4.036507 1.081444 2.423120 4.752530 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.565132 3.713093 0.000000 14 H 6.019996 4.952731 2.143196 0.000000 15 S 5.805455 4.560783 2.734773 2.734757 0.000000 16 O 5.399699 4.550354 3.859784 3.859750 1.403858 17 O 7.064272 5.566823 2.834195 2.834100 1.406648 18 H 4.752531 2.423120 1.796106 3.767407 3.526371 19 H 5.930338 5.614376 3.767403 1.796106 3.526227 16 17 18 19 16 O 0.000000 17 O 2.650560 0.000000 18 H 4.183659 3.976431 0.000000 19 H 4.183455 3.976165 5.117285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7467429 0.6510154 0.6297121 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8172083962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854842309508E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.87D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000612352 0.000012709 -0.000890079 2 6 -0.000612379 -0.000012528 -0.000890125 3 6 -0.000263689 -0.000000291 -0.000266627 4 6 0.000141656 -0.000009546 0.000462243 5 6 0.000141617 0.000009468 0.000462190 6 6 -0.000263720 0.000000357 -0.000266658 7 6 -0.001005885 -0.000108525 -0.001668627 8 6 -0.001006027 0.000108890 -0.001668754 9 1 -0.000024021 0.000000252 -0.000029671 10 1 0.000043402 0.000002213 0.000084605 11 1 0.000043391 -0.000002226 0.000084593 12 1 -0.000024027 -0.000000245 -0.000029678 13 1 -0.000085376 -0.000030981 -0.000125852 14 1 -0.000085384 0.000031009 -0.000125847 15 16 0.001831836 0.000000444 0.002883221 16 8 0.001535126 -0.000000682 0.001643536 17 8 0.000434892 -0.000000366 0.000724472 18 1 -0.000094520 -0.000015954 -0.000191461 19 1 -0.000094540 0.000016002 -0.000191482 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883221 RMS 0.000704641 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002713447 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.64082 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734202 0.744293 -0.736727 2 6 0 -0.734117 -0.744051 -0.736932 3 6 0 -1.869719 -1.416200 -0.082683 4 6 0 -2.891724 -0.729124 0.462591 5 6 0 -2.891820 0.728784 0.462771 6 6 0 -1.869902 1.416130 -0.082326 7 6 0 0.247353 1.477147 -1.292360 8 6 0 0.247505 -1.476639 -1.292801 9 1 0 -1.847529 -2.506298 -0.073078 10 1 0 -3.739699 -1.229644 0.928495 11 1 0 -3.739865 1.229078 0.928792 12 1 0 -1.847856 2.506228 -0.072451 13 1 0 1.077617 1.068796 -1.852686 14 1 0 1.077698 -1.068039 -1.853051 15 16 0 1.922458 -0.000016 0.542184 16 8 0 1.440906 -0.000305 1.860738 17 8 0 3.126596 0.000043 -0.184557 18 1 0 0.261797 2.558079 -1.266686 19 1 0 0.262074 -2.557577 -1.267424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526836 1.472895 0.000000 4 C 2.874755 2.468673 1.346808 0.000000 5 C 2.468674 2.874755 2.437861 1.457908 0.000000 6 C 1.472895 2.526836 2.832330 2.437861 1.346808 7 C 1.345085 2.491085 3.783751 4.219157 3.673546 8 C 2.491085 1.345086 2.439400 3.673545 4.219157 9 H 3.499466 2.187671 1.090366 2.129702 3.441429 10 H 3.962626 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962625 3.393821 2.184317 1.089334 12 H 2.187671 3.499466 3.922503 3.441429 2.129702 13 H 2.152524 2.795300 4.242041 4.934439 4.607969 14 H 2.795301 2.152525 3.455819 4.607968 4.934438 15 S 3.040962 3.040907 4.095930 4.869730 4.869777 16 O 3.468768 3.468685 4.091685 4.610604 4.610683 17 O 3.970462 3.970378 5.194160 6.096775 6.096838 18 H 2.136046 3.489490 4.662630 4.872452 4.035175 19 H 3.489491 2.136046 2.692749 4.035175 4.872452 6 7 8 9 10 6 C 0.000000 7 C 2.439400 0.000000 8 C 3.783751 2.953786 0.000000 9 H 3.922502 4.662940 2.633835 0.000000 10 H 3.393821 5.306176 4.570881 2.492649 0.000000 11 H 2.134036 4.570882 5.306175 4.305544 2.458722 12 H 1.090366 2.633835 4.662941 5.012526 4.305544 13 H 3.455819 1.081690 2.735288 4.950231 6.018665 14 H 4.242041 2.735292 1.081691 3.714007 5.565108 15 S 4.096031 2.890249 2.890165 4.568675 5.806999 16 O 4.091850 3.680960 3.680839 4.564367 5.405462 17 O 5.194300 3.420395 3.420229 5.571005 7.063783 18 H 2.692749 1.081333 4.034828 5.614434 5.931074 19 H 4.662631 4.034828 1.081333 2.424772 4.753910 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 5.565110 3.714006 0.000000 14 H 6.018663 4.950231 2.136836 0.000000 15 S 5.807067 4.568840 2.755271 2.755257 0.000000 16 O 5.405580 4.564634 3.881298 3.881263 1.403737 17 O 7.063877 5.571239 2.850123 2.850027 1.406451 18 H 4.753910 2.424772 1.796364 3.762745 3.545935 19 H 5.931074 5.614435 3.762741 1.796364 3.545796 16 17 18 19 16 O 0.000000 17 O 2.650431 0.000000 18 H 4.209086 3.990191 0.000000 19 H 4.208881 3.989926 5.115655 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7348114 0.6479620 0.6285201 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5081425604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886049511803E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-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 -0.000581473 0.000010378 -0.000846521 2 6 -0.000581484 -0.000010190 -0.000846546 3 6 -0.000256950 0.000002587 -0.000271338 4 6 0.000147689 -0.000010422 0.000436383 5 6 0.000147653 0.000010349 0.000436347 6 6 -0.000256984 -0.000002515 -0.000271357 7 6 -0.000912183 -0.000093998 -0.001499453 8 6 -0.000912269 0.000094344 -0.001499515 9 1 -0.000024512 0.000000523 -0.000031676 10 1 0.000043589 0.000002297 0.000079799 11 1 0.000043580 -0.000002310 0.000079791 12 1 -0.000024519 -0.000000516 -0.000031681 13 1 -0.000078760 -0.000025872 -0.000116955 14 1 -0.000078764 0.000025900 -0.000116947 15 16 0.001593482 0.000000457 0.002598839 16 8 0.001499496 -0.000000675 0.001537428 17 8 0.000400010 -0.000000378 0.000696945 18 1 -0.000083795 -0.000013206 -0.000166766 19 1 -0.000083807 0.000013248 -0.000166777 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598839 RMS 0.000644471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002805050 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.88510 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739364 0.744312 -0.744286 2 6 0 -0.739278 -0.744068 -0.744491 3 6 0 -1.871955 -1.416273 -0.085202 4 6 0 -2.890454 -0.729150 0.466515 5 6 0 -2.890550 0.728810 0.466695 6 6 0 -1.872138 1.416203 -0.084845 7 6 0 0.239399 1.476381 -1.305508 8 6 0 0.239550 -1.475870 -1.305948 9 1 0 -1.850166 -2.506376 -0.076602 10 1 0 -3.735732 -1.229612 0.937348 11 1 0 -3.735898 1.229044 0.937644 12 1 0 -1.850493 2.506307 -0.075977 13 1 0 1.069514 1.065917 -1.864435 14 1 0 1.069595 -1.065157 -1.864799 15 16 0 1.927590 -0.000014 0.550687 16 8 0 1.451064 -0.000310 1.870997 17 8 0 3.129243 0.000041 -0.179894 18 1 0 0.253218 2.557305 -1.283733 19 1 0 0.253495 -2.556799 -1.284472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488380 0.000000 3 C 2.526911 1.472915 0.000000 4 C 2.874773 2.468667 1.346800 0.000000 5 C 2.468667 2.874772 2.437931 1.457960 0.000000 6 C 1.472915 2.526911 2.832476 2.437931 1.346800 7 C 1.344943 2.490571 3.783439 4.219053 3.673710 8 C 2.490571 1.344944 2.439719 3.673710 4.219053 9 H 3.499522 2.187664 1.090355 2.129720 3.441511 10 H 3.962637 3.470313 2.134037 1.089330 2.184322 11 H 3.470313 3.962636 3.393847 2.184322 1.089330 12 H 2.187664 3.499521 3.922649 3.441511 2.129720 13 H 2.151791 2.793215 4.240186 4.933249 4.607594 14 H 2.793216 2.151792 3.455859 4.607593 4.933247 15 S 3.056733 3.056679 4.104471 4.873630 4.873675 16 O 3.491725 3.491641 4.107812 4.620882 4.620962 17 O 3.979773 3.979689 5.198739 6.098058 6.098122 18 H 2.136157 3.489254 4.662849 4.873072 4.036171 19 H 3.489255 2.136158 2.693805 4.036170 4.873072 6 7 8 9 10 6 C 0.000000 7 C 2.439719 0.000000 8 C 3.783439 2.952251 0.000000 9 H 3.922649 4.662493 2.634416 0.000000 10 H 3.393847 5.306078 4.571202 2.492705 0.000000 11 H 2.134037 4.571203 5.306077 4.305583 2.458656 12 H 1.090355 2.634416 4.662494 5.012683 4.305583 13 H 3.455859 1.081652 2.731562 4.947944 6.017460 14 H 4.240186 2.731565 1.081653 3.714803 5.565091 15 S 4.104571 2.911218 2.911138 4.576765 5.808152 16 O 4.107979 3.706606 3.706484 4.579479 5.411629 17 O 5.198880 3.434790 3.434623 5.575599 7.063154 18 H 2.693805 1.081232 4.033260 5.614468 5.931751 19 H 4.662850 4.033259 1.081232 2.426289 4.755191 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 5.565092 3.714802 0.000000 14 H 6.017459 4.947945 2.131074 0.000000 15 S 5.808220 4.576927 2.775846 2.775834 0.000000 16 O 5.411750 4.579750 3.903316 3.903280 1.403673 17 O 7.063250 5.575835 2.866401 2.866305 1.406314 18 H 4.755191 2.426289 1.796606 3.758503 3.564898 19 H 5.931750 5.614470 3.758499 1.796606 3.564765 16 17 18 19 16 O 0.000000 17 O 2.649988 0.000000 18 H 4.234212 4.003696 0.000000 19 H 4.234005 4.003430 5.114104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229911 0.6449233 0.6273178 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1993977391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914741464510E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000548872 0.000008641 -0.000799176 2 6 -0.000548871 -0.000008450 -0.000799187 3 6 -0.000247988 0.000005216 -0.000269119 4 6 0.000149323 -0.000011140 0.000406683 5 6 0.000149289 0.000011073 0.000406661 6 6 -0.000248025 -0.000005142 -0.000269133 7 6 -0.000831596 -0.000079043 -0.001352565 8 6 -0.000831633 0.000079370 -0.001352569 9 1 -0.000024460 0.000000813 -0.000032356 10 1 0.000043052 0.000002352 0.000074363 11 1 0.000043045 -0.000002365 0.000074358 12 1 -0.000024467 -0.000000805 -0.000032360 13 1 -0.000072849 -0.000021291 -0.000108751 14 1 -0.000072850 0.000021318 -0.000108742 15 16 0.001400350 0.000000475 0.002358816 16 8 0.001452176 -0.000000670 0.001436186 17 8 0.000364620 -0.000000389 0.000659328 18 1 -0.000075119 -0.000010753 -0.000146217 19 1 -0.000075125 0.000010790 -0.000146221 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358816 RMS 0.000591605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002997137 at pt 72 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.12939 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744627 0.744327 -0.752013 2 6 0 -0.744541 -0.744081 -0.752218 3 6 0 -1.874264 -1.416337 -0.087895 4 6 0 -2.889094 -0.729173 0.470473 5 6 0 -2.889191 0.728832 0.470652 6 6 0 -1.874447 1.416268 -0.087538 7 6 0 0.231507 1.475692 -1.318406 8 6 0 0.231658 -1.475178 -1.318847 9 1 0 -1.852975 -2.506448 -0.080449 10 1 0 -3.731584 -1.229584 0.946321 11 1 0 -3.731751 1.229014 0.946617 12 1 0 -1.853304 2.506381 -0.079823 13 1 0 1.061348 1.063337 -1.876280 14 1 0 1.061429 -1.062574 -1.876642 15 16 0 1.932519 -0.000013 0.559081 16 8 0 1.461692 -0.000315 1.881414 17 8 0 3.131846 0.000038 -0.175140 18 1 0 0.244822 2.556593 -1.300014 19 1 0 0.245098 -2.556083 -1.300753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526974 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468664 2.874788 2.437991 1.458005 0.000000 6 C 1.472931 2.526974 2.832605 2.437991 1.346792 7 C 1.344818 2.490107 3.783155 4.218965 3.673865 8 C 2.490107 1.344818 2.440002 3.673864 4.218965 9 H 3.499567 2.187656 1.090345 2.129733 3.441583 10 H 3.962647 3.470328 2.134038 1.089326 2.184327 11 H 3.470328 3.962647 3.393870 2.184326 1.089326 12 H 2.187656 3.499567 3.922782 3.441583 2.129733 13 H 2.151114 2.791328 4.238504 4.932173 4.607249 14 H 2.791329 2.151115 3.455873 4.607248 4.932172 15 S 3.072477 3.072425 4.112924 4.877240 4.877286 16 O 3.515291 3.515206 4.124548 4.631558 4.631640 17 O 3.989209 3.989124 5.203351 6.099203 6.099268 18 H 2.136264 3.489035 4.663038 4.873634 4.037079 19 H 3.489036 2.136265 2.694762 4.037078 4.873634 6 7 8 9 10 6 C 0.000000 7 C 2.440002 0.000000 8 C 3.783155 2.950870 0.000000 9 H 3.922782 4.662086 2.634928 0.000000 10 H 3.393870 5.305997 4.571497 2.492751 0.000000 11 H 2.134038 4.571498 5.305996 4.305618 2.458599 12 H 1.090345 2.634927 4.662087 5.012829 4.305618 13 H 3.455872 1.081617 2.728218 4.945873 6.016375 14 H 4.238504 2.728222 1.081618 3.715486 5.565068 15 S 4.113022 2.931911 2.931835 4.584887 5.808947 16 O 4.124719 3.732399 3.732275 4.595284 5.418083 17 O 5.203494 3.449142 3.448973 5.580312 7.062316 18 H 2.694762 1.081139 4.031836 5.614488 5.932366 19 H 4.663039 4.031836 1.081139 2.427657 4.756358 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 5.565069 3.715485 0.000000 14 H 6.016373 4.945873 2.125911 0.000000 15 S 5.809014 4.585047 2.796540 2.796530 0.000000 16 O 5.418206 4.595560 3.925799 3.925760 1.403653 17 O 7.062413 5.580551 2.882957 2.882860 1.406224 18 H 4.756359 2.427657 1.796833 3.754693 3.583404 19 H 5.932366 5.614490 3.754689 1.796833 3.583276 16 17 18 19 16 O 0.000000 17 O 2.649307 0.000000 18 H 4.259112 4.016991 0.000000 19 H 4.258901 4.016723 5.112675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112876 0.6418990 0.6261024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8911665297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000314 0.000000 -0.000502 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941181937895E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000515795 0.000007377 -0.000749911 2 6 -0.000515783 -0.000007187 -0.000749905 3 6 -0.000237177 0.000007405 -0.000261399 4 6 0.000147070 -0.000011631 0.000374503 5 6 0.000147039 0.000011569 0.000374494 6 6 -0.000237217 -0.000007329 -0.000261409 7 6 -0.000762147 -0.000065377 -0.001225382 8 6 -0.000762146 0.000065685 -0.001225345 9 1 -0.000023925 0.000001078 -0.000031947 10 1 0.000041876 0.000002376 0.000068551 11 1 0.000041870 -0.000002388 0.000068548 12 1 -0.000023931 -0.000001070 -0.000031949 13 1 -0.000067658 -0.000017376 -0.000101337 14 1 -0.000067656 0.000017402 -0.000101325 15 16 0.001245701 0.000000494 0.002156866 16 8 0.001396680 -0.000000665 0.001340626 17 8 0.000329203 -0.000000397 0.000614617 18 1 -0.000068001 -0.000008685 -0.000129149 19 1 -0.000068001 0.000008718 -0.000129146 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156866 RMS 0.000545004 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 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 45 Maximum DWI gradient std dev = 0.003248431 at pt 72 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.37369 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749964 0.744338 -0.759850 2 6 0 -0.749878 -0.744091 -0.760055 3 6 0 -1.876626 -1.416392 -0.090713 4 6 0 -2.887676 -0.729193 0.474411 5 6 0 -2.887773 0.728852 0.474591 6 6 0 -1.876810 1.416324 -0.090356 7 6 0 0.223652 1.475083 -1.331091 8 6 0 0.223804 -1.474566 -1.331531 9 1 0 -1.855910 -2.506514 -0.084513 10 1 0 -3.727316 -1.229560 0.955308 11 1 0 -3.727484 1.228988 0.955603 12 1 0 -1.856240 2.506448 -0.083888 13 1 0 1.053105 1.061038 -1.888228 14 1 0 1.053186 -1.060272 -1.888588 15 16 0 1.937302 -0.000010 0.567410 16 8 0 1.472722 -0.000320 1.891965 17 8 0 3.134377 0.000034 -0.170374 18 1 0 0.236550 2.555950 -1.315646 19 1 0 0.236826 -2.555435 -1.316385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488429 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874805 2.468665 1.346785 0.000000 5 C 2.468665 2.874805 2.438044 1.458045 0.000000 6 C 1.472945 2.527027 2.832716 2.438044 1.346785 7 C 1.344706 2.489694 3.782900 4.218890 3.674005 8 C 2.489694 1.344706 2.440249 3.674005 4.218890 9 H 3.499606 2.187647 1.090337 2.129743 3.441647 10 H 3.962659 3.470344 2.134038 1.089323 2.184330 11 H 3.470344 3.962658 3.393890 2.184330 1.089323 12 H 2.187647 3.499605 3.922898 3.441646 2.129743 13 H 2.150487 2.789626 4.236985 4.931201 4.606927 14 H 2.789627 2.150488 3.455861 4.606926 4.931200 15 S 3.088216 3.088164 4.121324 4.880652 4.880697 16 O 3.539346 3.539259 4.141788 4.642605 4.642688 17 O 3.998697 3.998610 5.207952 6.100216 6.100282 18 H 2.136365 3.488838 4.663204 4.874141 4.037899 19 H 3.488838 2.136366 2.695621 4.037898 4.874142 6 7 8 9 10 6 C 0.000000 7 C 2.440249 0.000000 8 C 3.782900 2.949648 0.000000 9 H 3.922898 4.661722 2.635371 0.000000 10 H 3.393890 5.305927 4.571762 2.492789 0.000000 11 H 2.134038 4.571762 5.305927 4.305648 2.458548 12 H 1.090337 2.635371 4.661723 5.012962 4.305648 13 H 3.455861 1.081585 2.725241 4.944005 6.015394 14 H 4.236985 2.725244 1.081586 3.716066 5.565034 15 S 4.121421 2.952423 2.952350 4.593041 5.809489 16 O 4.141961 3.758335 3.758208 4.611645 5.424827 17 O 5.208097 3.463430 3.463260 5.585081 7.061295 18 H 2.695621 1.081054 4.030567 5.614501 5.932921 19 H 4.663205 4.030567 1.081054 2.428878 4.757411 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 5.565035 3.716065 0.000000 14 H 6.015392 4.944006 2.121310 0.000000 15 S 5.809555 4.593199 2.817408 2.817400 0.000000 16 O 5.424953 4.611926 3.948724 3.948682 1.403667 17 O 7.061394 5.585324 2.899732 2.899632 1.406170 18 H 4.757411 2.428878 1.797046 3.751296 3.601582 19 H 5.932921 5.614502 3.751292 1.797045 3.601458 16 17 18 19 16 O 0.000000 17 O 2.648460 0.000000 18 H 4.283855 4.030106 0.000000 19 H 4.283639 4.029835 5.111385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6997054 0.6388873 0.6248713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5835824543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965601628229E-02 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-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 -0.000483163 0.000006490 -0.000700342 2 6 -0.000483140 -0.000006306 -0.000700320 3 6 -0.000225022 0.000009084 -0.000249759 4 6 0.000141630 -0.000011860 0.000341201 5 6 0.000141603 0.000011811 0.000341197 6 6 -0.000225065 -0.000009010 -0.000249768 7 6 -0.000702137 -0.000053680 -0.001115285 8 6 -0.000702104 0.000053970 -0.001115217 9 1 -0.000023006 0.000001289 -0.000030720 10 1 0.000040171 0.000002369 0.000062598 11 1 0.000040168 -0.000002379 0.000062599 12 1 -0.000023008 -0.000001281 -0.000030722 13 1 -0.000063143 -0.000014126 -0.000094700 14 1 -0.000063142 0.000014151 -0.000094693 15 16 0.001122866 0.000000511 0.001986794 16 8 0.001336302 -0.000000664 0.001251361 17 8 0.000294356 -0.000000398 0.000565672 18 1 -0.000062084 -0.000007002 -0.000114953 19 1 -0.000062081 0.000007032 -0.000114944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986794 RMS 0.000503803 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 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 45 Maximum DWI gradient std dev = 0.003517335 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.61799 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755352 0.744347 -0.767747 2 6 0 -0.755266 -0.744098 -0.767952 3 6 0 -1.879023 -1.416439 -0.093613 4 6 0 -2.886229 -0.729211 0.478282 5 6 0 -2.886326 0.728869 0.478461 6 6 0 -1.879208 1.416372 -0.093256 7 6 0 0.215815 1.474549 -1.343596 8 6 0 0.215967 -1.474029 -1.344035 9 1 0 -1.858925 -2.506572 -0.088698 10 1 0 -3.722986 -1.229538 0.964211 11 1 0 -3.723154 1.228965 0.964507 12 1 0 -1.859255 2.506506 -0.088072 13 1 0 1.044768 1.058994 -1.900294 14 1 0 1.044850 -1.058225 -1.900652 15 16 0 1.941996 -0.000008 0.575717 16 8 0 1.484092 -0.000326 1.902633 17 8 0 3.136813 0.000031 -0.165663 18 1 0 0.228355 2.555376 -1.330738 19 1 0 0.228632 -2.554857 -1.331476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488445 0.000000 3 C 2.527071 1.472958 0.000000 4 C 2.874822 2.468669 1.346777 0.000000 5 C 2.468669 2.874821 2.438088 1.458080 0.000000 6 C 1.472958 2.527071 2.832810 2.438088 1.346777 7 C 1.344605 2.489329 3.782674 4.218825 3.674128 8 C 2.489330 1.344606 2.440463 3.674128 4.218824 9 H 3.499637 2.187639 1.090330 2.129749 3.441700 10 H 3.962670 3.470361 2.134039 1.089319 2.184333 11 H 3.470361 3.962669 3.393905 2.184333 1.089319 12 H 2.187639 3.499637 3.922999 3.441700 2.129749 13 H 2.149906 2.788092 4.235613 4.930318 4.606621 14 H 2.788094 2.149907 3.455827 4.606621 4.930317 15 S 3.103973 3.103923 4.129705 4.883952 4.883996 16 O 3.563787 3.563698 4.159437 4.654004 4.654089 17 O 4.008174 4.008086 5.212503 6.101106 6.101173 18 H 2.136460 3.488662 4.663350 4.874597 4.038634 19 H 3.488663 2.136461 2.696389 4.038634 4.874597 6 7 8 9 10 6 C 0.000000 7 C 2.440463 0.000000 8 C 3.782674 2.948578 0.000000 9 H 3.922999 4.661399 2.635753 0.000000 10 H 3.393905 5.305867 4.571994 2.492821 0.000000 11 H 2.134039 4.571994 5.305866 4.305674 2.458503 12 H 1.090330 2.635753 4.661400 5.013078 4.305673 13 H 3.455827 1.081555 2.722598 4.942324 6.014503 14 H 4.235613 2.722601 1.081555 3.716557 5.564984 15 S 4.129801 2.972841 2.972770 4.601229 5.809878 16 O 4.159614 3.784414 3.784282 4.628436 5.431874 17 O 5.212651 3.477637 3.477464 5.589846 7.060120 18 H 2.696389 1.080976 4.029446 5.614509 5.933419 19 H 4.663350 4.029445 1.080976 2.429963 4.758354 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.564984 3.716556 0.000000 14 H 6.014501 4.942325 2.117219 0.000000 15 S 5.809944 4.601384 2.838508 2.838502 0.000000 16 O 5.432002 4.628724 3.972079 3.972034 1.403703 17 O 7.060220 5.590092 2.916676 2.916573 1.406141 18 H 4.758354 2.429963 1.797243 3.748276 3.619547 19 H 5.933419 5.614510 3.748273 1.797243 3.619428 16 17 18 19 16 O 0.000000 17 O 2.647515 0.000000 18 H 4.308500 4.043058 0.000000 19 H 4.308279 4.042783 5.110233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882485 0.6358853 0.6236215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2767248651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988205661190E-02 A.U. after 11 cycles NFock= 10 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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-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 -0.000451682 0.000005878 -0.000651836 2 6 -0.000451657 -0.000005696 -0.000651811 3 6 -0.000212029 0.000010263 -0.000235654 4 6 0.000133745 -0.000011816 0.000307959 5 6 0.000133720 0.000011772 0.000307960 6 6 -0.000212070 -0.000010188 -0.000235660 7 6 -0.000650093 -0.000044033 -0.001019793 8 6 -0.000650043 0.000044305 -0.001019702 9 1 -0.000021812 0.000001432 -0.000028949 10 1 0.000038082 0.000002331 0.000056729 11 1 0.000038077 -0.000002341 0.000056726 12 1 -0.000021818 -0.000001424 -0.000028951 13 1 -0.000059246 -0.000011471 -0.000088799 14 1 -0.000059237 0.000011496 -0.000088782 15 16 0.001025558 0.000000535 0.001842846 16 8 0.001273982 -0.000000663 0.001168825 17 8 0.000260744 -0.000000405 0.000515079 18 1 -0.000057111 -0.000005660 -0.000103096 19 1 -0.000057108 0.000005686 -0.000103089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842846 RMS 0.000467295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003771611 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.86229 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760773 0.744355 -0.775663 2 6 0 -0.760686 -0.744103 -0.775867 3 6 0 -1.881440 -1.416478 -0.096555 4 6 0 -2.884782 -0.729227 0.482045 5 6 0 -2.884880 0.728884 0.482225 6 6 0 -1.881625 1.416412 -0.096198 7 6 0 0.207978 1.474085 -1.355953 8 6 0 0.208130 -1.473561 -1.356390 9 1 0 -1.861977 -2.506621 -0.092920 10 1 0 -3.718645 -1.229519 0.972951 11 1 0 -3.718814 1.228944 0.973246 12 1 0 -1.862308 2.506557 -0.092295 13 1 0 1.036318 1.057176 -1.912494 14 1 0 1.036401 -1.056404 -1.912849 15 16 0 1.946648 -0.000006 0.584037 16 8 0 1.495753 -0.000332 1.913402 17 8 0 3.139132 0.000027 -0.161064 18 1 0 0.220200 2.554867 -1.345381 19 1 0 0.220478 -2.554345 -1.346117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472971 0.000000 4 C 2.874837 2.468674 1.346769 0.000000 5 C 2.468674 2.874837 2.438125 1.458111 0.000000 6 C 1.472971 2.527108 2.832889 2.438125 1.346769 7 C 1.344515 2.489009 3.782473 4.218766 3.674233 8 C 2.489009 1.344515 2.440645 3.674233 4.218766 9 H 3.499662 2.187631 1.090323 2.129752 3.441746 10 H 3.962681 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962680 3.393917 2.184335 1.089315 12 H 2.187631 3.499662 3.923083 3.441746 2.129752 13 H 2.149367 2.786709 4.234372 4.929511 4.606327 14 H 2.786711 2.149368 3.455774 4.606327 4.929511 15 S 3.119772 3.119724 4.138098 4.887216 4.887260 16 O 3.588528 3.588437 4.177419 4.665743 4.665830 17 O 4.017588 4.017499 5.216972 6.101881 6.101949 18 H 2.136549 3.488508 4.663479 4.875005 4.039292 19 H 3.488508 2.136550 2.697074 4.039292 4.875006 6 7 8 9 10 6 C 0.000000 7 C 2.440645 0.000000 8 C 3.782473 2.947646 0.000000 9 H 3.923083 4.661114 2.636079 0.000000 10 H 3.393917 5.305812 4.572193 2.492847 0.000000 11 H 2.134038 4.572194 5.305811 4.305694 2.458463 12 H 1.090323 2.636079 4.661115 5.013178 4.305694 13 H 3.455774 1.081526 2.720253 4.940811 6.013688 14 H 4.234373 2.720256 1.081527 3.716971 5.564915 15 S 4.138191 2.993238 2.993170 4.609449 5.810207 16 O 4.177599 3.810637 3.810501 4.645553 5.439237 17 O 5.217121 3.491744 3.491567 5.594553 7.058816 18 H 2.697074 1.080903 4.028461 5.614515 5.933864 19 H 4.663480 4.028461 1.080903 2.430927 4.759195 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 5.564915 3.716970 0.000000 14 H 6.013687 4.940812 2.113580 0.000000 15 S 5.810272 4.609601 2.859894 2.859889 0.000000 16 O 5.439368 4.645846 3.995858 3.995809 1.403752 17 O 7.058918 5.594804 2.933751 2.933646 1.406127 18 H 4.759195 2.430926 1.797427 3.745595 3.637395 19 H 5.933864 5.614516 3.745592 1.797426 3.637280 16 17 18 19 16 O 0.000000 17 O 2.646527 0.000000 18 H 4.333099 4.055857 0.000000 19 H 4.332871 4.055577 5.109212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6769210 0.6328899 0.6223505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9706374341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100917957491E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.42D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-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 -0.000421845 0.000005497 -0.000605471 2 6 -0.000421822 -0.000005320 -0.000605448 3 6 -0.000198781 0.000010999 -0.000220388 4 6 0.000124205 -0.000011542 0.000275799 5 6 0.000124182 0.000011499 0.000275803 6 6 -0.000198822 -0.000010925 -0.000220395 7 6 -0.000604809 -0.000036246 -0.000936712 8 6 -0.000604728 0.000036505 -0.000936584 9 1 -0.000020444 0.000001506 -0.000026876 10 1 0.000035737 0.000002268 0.000051098 11 1 0.000035732 -0.000002278 0.000051097 12 1 -0.000020455 -0.000001498 -0.000026876 13 1 -0.000055879 -0.000009317 -0.000083530 14 1 -0.000055868 0.000009343 -0.000083511 15 16 0.000948253 0.000000566 0.001720030 16 8 0.001212237 -0.000000662 0.001093118 17 8 0.000228881 -0.000000417 0.000465107 18 1 -0.000052892 -0.000004599 -0.000093137 19 1 -0.000052881 0.000004623 -0.000093123 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720030 RMS 0.000434919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003993036 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.10659 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766211 0.744360 -0.783564 2 6 0 -0.766124 -0.744106 -0.783768 3 6 0 -1.883864 -1.416509 -0.099510 4 6 0 -2.883362 -0.729241 0.485668 5 6 0 -2.883459 0.728898 0.485848 6 6 0 -1.884049 1.416444 -0.099153 7 6 0 0.200126 1.473682 -1.368185 8 6 0 0.200279 -1.473155 -1.368620 9 1 0 -1.865034 -2.506662 -0.097113 10 1 0 -3.714342 -1.229502 0.981460 11 1 0 -3.714511 1.228925 0.981755 12 1 0 -1.865367 2.506598 -0.096488 13 1 0 1.027741 1.055559 -1.924841 14 1 0 1.027825 -1.054783 -1.925193 15 16 0 1.951297 -0.000003 0.592397 16 8 0 1.507667 -0.000339 1.924261 17 8 0 3.141320 0.000023 -0.156621 18 1 0 0.212060 2.554418 -1.359650 19 1 0 0.212340 -2.553891 -1.360384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488466 0.000000 3 C 2.527140 1.472983 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468681 2.874852 2.438156 1.458138 0.000000 6 C 1.472983 2.527139 2.832954 2.438156 1.346762 7 C 1.344433 2.488728 3.782295 4.218712 3.674321 8 C 2.488728 1.344433 2.440799 3.674321 4.218712 9 H 3.499681 2.187625 1.090317 2.129753 3.441784 10 H 3.962690 3.470393 2.134038 1.089311 2.184337 11 H 3.470393 3.962690 3.393925 2.184336 1.089311 12 H 2.187624 3.499681 3.923153 3.441784 2.129753 13 H 2.148865 2.785461 4.233249 4.928771 4.606041 14 H 2.785462 2.148866 3.455705 4.606041 4.928771 15 S 3.135633 3.135586 4.146527 4.890512 4.890554 16 O 3.613505 3.613411 4.195673 4.677818 4.677907 17 O 4.026896 4.026805 5.221331 6.102553 6.102622 18 H 2.136632 3.488372 4.663594 4.875371 4.039879 19 H 3.488373 2.136633 2.697686 4.039879 4.875371 6 7 8 9 10 6 C 0.000000 7 C 2.440799 0.000000 8 C 3.782295 2.946837 0.000000 9 H 3.923153 4.660863 2.636358 0.000000 10 H 3.393925 5.305760 4.572363 2.492869 0.000000 11 H 2.134038 4.572363 5.305760 4.305709 2.458427 12 H 1.090317 2.636358 4.660864 5.013260 4.305709 13 H 3.455705 1.081499 2.718174 4.939449 6.012939 14 H 4.233250 2.718176 1.081500 3.717320 5.564828 15 S 4.146619 3.013674 3.013608 4.617700 5.810551 16 O 4.195857 3.837005 3.836863 4.662909 5.446934 17 O 5.221483 3.505736 3.505555 5.599160 7.057411 18 H 2.697686 1.080835 4.027600 5.614521 5.934263 19 H 4.663595 4.027600 1.080835 2.431782 4.759944 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 5.564828 3.717319 0.000000 14 H 6.012939 4.939449 2.110342 0.000000 15 S 5.810615 4.617850 2.881606 2.881601 0.000000 16 O 5.447068 4.663209 4.020055 4.020000 1.403806 17 O 7.057515 5.599415 2.950928 2.950817 1.406123 18 H 4.759944 2.431782 1.797597 3.743213 3.655202 19 H 5.934263 5.614522 3.743210 1.797597 3.655089 16 17 18 19 16 O 0.000000 17 O 2.645542 0.000000 18 H 4.357689 4.068511 0.000000 19 H 4.357453 4.068224 5.108309 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6657277 0.6298983 0.6210554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6653540800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102869330778E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000394009 0.000005273 -0.000562004 2 6 -0.000393974 -0.000005101 -0.000561964 3 6 -0.000185783 0.000011365 -0.000205046 4 6 0.000113742 -0.000011089 0.000245519 5 6 0.000113720 0.000011052 0.000245526 6 6 -0.000185828 -0.000011296 -0.000205054 7 6 -0.000565248 -0.000030038 -0.000864167 8 6 -0.000565144 0.000030283 -0.000864021 9 1 -0.000019014 0.000001521 -0.000024691 10 1 0.000033260 0.000002185 0.000045828 11 1 0.000033257 -0.000002194 0.000045829 12 1 -0.000019020 -0.000001514 -0.000024691 13 1 -0.000052960 -0.000007575 -0.000078799 14 1 -0.000052948 0.000007598 -0.000078781 15 16 0.000886163 0.000000598 0.001614105 16 8 0.001153019 -0.000000665 0.001024257 17 8 0.000199290 -0.000000426 0.000417525 18 1 -0.000049268 -0.000003762 -0.000084693 19 1 -0.000049256 0.000003784 -0.000084676 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614105 RMS 0.000406207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 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 68 Maximum DWI gradient std dev = 0.004167180 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.35089 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771657 0.744364 -0.791425 2 6 0 -0.771569 -0.744108 -0.791629 3 6 0 -1.886286 -1.416535 -0.102454 4 6 0 -2.881987 -0.729253 0.489128 5 6 0 -2.882086 0.728909 0.489307 6 6 0 -1.886472 1.416471 -0.102098 7 6 0 0.192249 1.473334 -1.380309 8 6 0 0.192404 -1.472803 -1.380743 9 1 0 -1.868071 -2.506694 -0.101230 10 1 0 -3.710112 -1.229487 0.989693 11 1 0 -3.710282 1.228908 0.989988 12 1 0 -1.868404 2.506632 -0.100605 13 1 0 1.019026 1.054119 -1.937342 14 1 0 1.019112 -1.053339 -1.937690 15 16 0 1.955975 0.000001 0.600817 16 8 0 1.519807 -0.000346 1.935201 17 8 0 3.143365 0.000018 -0.152363 18 1 0 0.203914 2.554022 -1.373601 19 1 0 0.204196 -2.553492 -1.374331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472995 0.000000 4 C 2.874867 2.468689 1.346754 0.000000 5 C 2.468689 2.874866 2.438182 1.458163 0.000000 6 C 1.472994 2.527165 2.833006 2.438182 1.346755 7 C 1.344358 2.488481 3.782138 4.218663 3.674394 8 C 2.488482 1.344358 2.440930 3.674393 4.218663 9 H 3.499696 2.187619 1.090312 2.129753 3.441815 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962699 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923208 3.441815 2.129752 13 H 2.148399 2.784332 4.232231 4.928090 4.605763 14 H 2.784334 2.148400 3.455624 4.605764 4.928090 15 S 3.151569 3.151523 4.155013 4.893890 4.893932 16 O 3.638666 3.638569 4.214154 4.690227 4.690318 17 O 4.036069 4.035975 5.225563 6.103132 6.103203 18 H 2.136710 3.488254 4.663697 4.875699 4.040403 19 H 3.488255 2.136710 2.698232 4.040403 4.875699 6 7 8 9 10 6 C 0.000000 7 C 2.440930 0.000000 8 C 3.782138 2.946138 0.000000 9 H 3.923208 4.660642 2.636596 0.000000 10 H 3.393930 5.305711 4.572505 2.492888 0.000000 11 H 2.134037 4.572505 5.305711 4.305720 2.458394 12 H 1.090312 2.636596 4.660643 5.013326 4.305720 13 H 3.455624 1.081474 2.716329 4.938220 6.012248 14 H 4.232232 2.716331 1.081474 3.717614 5.564725 15 S 4.155102 3.034188 3.034124 4.625982 5.810973 16 O 4.214344 3.863516 3.863368 4.680443 5.454982 17 O 5.225718 3.519602 3.519416 5.603634 7.055929 18 H 2.698232 1.080771 4.026848 5.614525 5.934618 19 H 4.663698 4.026848 1.080772 2.432543 4.760610 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 5.564725 3.717613 0.000000 14 H 6.012248 4.938221 2.107458 0.000000 15 S 5.811035 4.626129 2.903668 2.903663 0.000000 16 O 5.455119 4.680750 4.044659 4.044599 1.403860 17 O 7.056034 5.603894 2.968180 2.968064 1.406121 18 H 4.760610 2.432543 1.797754 3.741096 3.673019 19 H 5.934618 5.614526 3.741094 1.797754 3.672909 16 17 18 19 16 O 0.000000 17 O 2.644592 0.000000 18 H 4.382299 4.081021 0.000000 19 H 4.382053 4.080727 5.107514 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546747 0.6269083 0.6197339 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3609149632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104690332441E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-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 -0.000368418 0.000005164 -0.000521969 2 6 -0.000368379 -0.000005000 -0.000521925 3 6 -0.000173407 0.000011450 -0.000190319 4 6 0.000102950 -0.000010505 0.000217606 5 6 0.000102928 0.000010475 0.000217614 6 6 -0.000173453 -0.000011385 -0.000190327 7 6 -0.000530533 -0.000025119 -0.000800569 8 6 -0.000530412 0.000025352 -0.000800405 9 1 -0.000017593 0.000001492 -0.000022541 10 1 0.000030770 0.000002088 0.000041009 11 1 0.000030768 -0.000002096 0.000041010 12 1 -0.000017600 -0.000001486 -0.000022542 13 1 -0.000050424 -0.000006162 -0.000074529 14 1 -0.000050412 0.000006184 -0.000074510 15 16 0.000835498 0.000000633 0.001521760 16 8 0.001097706 -0.000000672 0.000961982 17 8 0.000172261 -0.000000435 0.000373610 18 1 -0.000046133 -0.000003097 -0.000077486 19 1 -0.000046118 0.000003119 -0.000077466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521760 RMS 0.000380762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 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 68 Maximum DWI gradient std dev = 0.004295804 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.59520 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777102 0.744366 -0.799228 2 6 0 -0.777014 -0.744108 -0.799431 3 6 0 -1.888701 -1.416555 -0.105375 4 6 0 -2.880676 -0.729264 0.492408 5 6 0 -2.880775 0.728920 0.492587 6 6 0 -1.888887 1.416492 -0.105018 7 6 0 0.184344 1.473034 -1.392337 8 6 0 0.184501 -1.472500 -1.392768 9 1 0 -1.871068 -2.506719 -0.105239 10 1 0 -3.705985 -1.229472 0.997616 11 1 0 -3.706156 1.228892 0.997912 12 1 0 -1.871403 2.506658 -0.104614 13 1 0 1.010169 1.052836 -1.949994 14 1 0 1.010258 -1.052053 -1.950339 15 16 0 1.960700 0.000005 0.609307 16 8 0 1.532154 -0.000354 1.946213 17 8 0 3.145264 0.000013 -0.148309 18 1 0 0.195752 2.553674 -1.387274 19 1 0 0.196037 -2.553140 -1.388001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874880 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833047 2.438203 1.346747 7 C 1.344289 2.488265 3.781998 4.218617 3.674452 8 C 2.488265 1.344289 2.441040 3.674452 4.218617 9 H 3.499706 2.187615 1.090307 2.129750 3.441840 10 H 3.962707 3.470423 2.134037 1.089302 2.184337 11 H 3.470423 3.962707 3.393932 2.184337 1.089302 12 H 2.187614 3.499705 3.923252 3.441840 2.129750 13 H 2.147965 2.783312 4.231307 4.927462 4.605493 14 H 2.783314 2.147966 3.455534 4.605494 4.927463 15 S 3.167586 3.167541 4.163567 4.897389 4.897430 16 O 3.663976 3.663875 4.232834 4.702970 4.703064 17 O 4.045085 4.044989 5.229656 6.103631 6.103703 18 H 2.136782 3.488151 4.663789 4.875992 4.040869 19 H 3.488151 2.136782 2.698719 4.040869 4.875992 6 7 8 9 10 6 C 0.000000 7 C 2.441040 0.000000 8 C 3.781998 2.945534 0.000000 9 H 3.923252 4.660448 2.636798 0.000000 10 H 3.393932 5.305665 4.572623 2.492904 0.000000 11 H 2.134037 4.572623 5.305665 4.305726 2.458364 12 H 1.090307 2.636798 4.660448 5.013378 4.305726 13 H 3.455533 1.081450 2.714692 4.937113 6.011610 14 H 4.231308 2.714694 1.081451 3.717861 5.564609 15 S 4.163654 3.054805 3.054743 4.634295 5.811516 16 O 4.233028 3.890165 3.890009 4.698111 5.463394 17 O 5.229815 3.533333 3.533142 5.607954 7.054388 18 H 2.698719 1.080712 4.026193 5.614529 5.934935 19 H 4.663789 4.026193 1.080712 2.433219 4.761202 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 5.564608 3.717860 0.000000 14 H 6.011610 4.937114 2.104890 0.000000 15 S 5.811577 4.634437 2.926087 2.926082 0.000000 16 O 5.463535 4.698426 4.069657 4.069590 1.403912 17 O 7.054496 5.608219 2.985488 2.985366 1.406120 18 H 4.761202 2.433219 1.797900 3.739215 3.690881 19 H 5.934935 5.614530 3.739213 1.797899 3.690775 16 17 18 19 16 O 0.000000 17 O 2.643698 0.000000 18 H 4.406945 4.093390 0.000000 19 H 4.406689 4.093088 5.106814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437692 0.6239183 0.6183840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0573771524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106395340677E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-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 -0.000345182 0.000005127 -0.000485618 2 6 -0.000345139 -0.000004969 -0.000485566 3 6 -0.000161943 0.000011330 -0.000176701 4 6 0.000092321 -0.000009839 0.000192354 5 6 0.000092300 0.000009814 0.000192361 6 6 -0.000161991 -0.000011267 -0.000176712 7 6 -0.000499965 -0.000021230 -0.000744632 8 6 -0.000499830 0.000021451 -0.000744454 9 1 -0.000016242 0.000001435 -0.000020523 10 1 0.000028357 0.000001983 0.000036679 11 1 0.000028356 -0.000001990 0.000036680 12 1 -0.000016249 -0.000001429 -0.000020524 13 1 -0.000048203 -0.000005018 -0.000070643 14 1 -0.000048190 0.000005039 -0.000070623 15 16 0.000793310 0.000000673 0.001440415 16 8 0.001047107 -0.000000681 0.000905936 17 8 0.000147955 -0.000000448 0.000334124 18 1 -0.000043395 -0.000002572 -0.000071288 19 1 -0.000043378 0.000002591 -0.000071266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440415 RMS 0.000358233 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004382440 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.83950 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782542 0.744367 -0.806961 2 6 0 -0.782453 -0.744106 -0.807163 3 6 0 -1.891106 -1.416570 -0.108262 4 6 0 -2.879440 -0.729274 0.495501 5 6 0 -2.879539 0.728929 0.495681 6 6 0 -1.891294 1.416508 -0.107906 7 6 0 0.176407 1.472776 -1.404273 8 6 0 0.176566 -1.472238 -1.404701 9 1 0 -1.874018 -2.506738 -0.109123 10 1 0 -3.701981 -1.229459 1.005216 11 1 0 -3.702152 1.228877 1.005512 12 1 0 -1.874354 2.506678 -0.108498 13 1 0 1.001170 1.051694 -1.962790 14 1 0 1.001262 -1.050907 -1.963131 15 16 0 1.965484 0.000009 0.617870 16 8 0 1.544698 -0.000363 1.957287 17 8 0 3.147015 0.000007 -0.144461 18 1 0 0.187568 2.553369 -1.400698 19 1 0 0.187856 -2.552831 -1.401421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874893 2.468706 1.346740 0.000000 5 C 2.468706 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833078 2.438219 1.346740 7 C 1.344226 2.488075 3.781875 4.218574 3.674499 8 C 2.488076 1.344226 2.441131 3.674498 4.218574 9 H 3.499711 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470437 2.134036 1.089297 2.184336 11 H 3.470437 3.962714 3.393931 2.184336 1.089297 12 H 2.187611 3.499711 3.923284 3.441860 2.129747 13 H 2.147562 2.782388 4.230469 4.926884 4.605232 14 H 2.782390 2.147563 3.455437 4.605233 4.926884 15 S 3.183687 3.183643 4.172200 4.901032 4.901072 16 O 3.689409 3.689305 4.251692 4.716050 4.716146 17 O 4.053936 4.053837 5.233609 6.104061 6.104135 18 H 2.136849 3.488061 4.663871 4.876254 4.041284 19 H 3.488061 2.136850 2.699154 4.041284 4.876254 6 7 8 9 10 6 C 0.000000 7 C 2.441131 0.000000 8 C 3.781875 2.945014 0.000000 9 H 3.923284 4.660277 2.636969 0.000000 10 H 3.393932 5.305621 4.572720 2.492918 0.000000 11 H 2.134037 4.572721 5.305620 4.305729 2.458337 12 H 1.090302 2.636969 4.660277 5.013416 4.305729 13 H 3.455436 1.081428 2.713239 4.936114 6.011020 14 H 4.230470 2.713242 1.081428 3.718067 5.564482 15 S 4.172284 3.075533 3.075473 4.642636 5.812211 16 O 4.251892 3.916944 3.916780 4.715886 5.472180 17 O 5.233772 3.546926 3.546727 5.612111 7.052807 18 H 2.699154 1.080656 4.025624 5.614533 5.935217 19 H 4.663871 4.025624 1.080657 2.433820 4.761727 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 5.564482 3.718066 0.000000 14 H 6.011020 4.936116 2.102600 0.000000 15 S 5.812270 4.642774 2.948856 2.948849 0.000000 16 O 5.472325 4.716210 4.095028 4.094953 1.403959 17 O 7.052917 5.612382 3.002834 3.002705 1.406116 18 H 4.761727 2.433820 1.798034 3.737543 3.708807 19 H 5.935217 5.614534 3.737541 1.798033 3.708704 16 17 18 19 16 O 0.000000 17 O 2.642871 0.000000 18 H 4.431638 4.105620 0.000000 19 H 4.431369 4.105307 5.106200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6330190 0.6209274 0.6170040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7548174058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107997469082E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-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 -0.000324301 0.000005136 -0.000452981 2 6 -0.000324257 -0.000004984 -0.000452926 3 6 -0.000151564 0.000011071 -0.000164446 4 6 0.000082223 -0.000009158 0.000169866 5 6 0.000082204 0.000009137 0.000169873 6 6 -0.000151613 -0.000011011 -0.000164458 7 6 -0.000472943 -0.000018171 -0.000695313 8 6 -0.000472794 0.000018380 -0.000695121 9 1 -0.000015002 0.000001361 -0.000018699 10 1 0.000026080 0.000001875 0.000032838 11 1 0.000026079 -0.000001882 0.000032840 12 1 -0.000015009 -0.000001356 -0.000018700 13 1 -0.000046252 -0.000004086 -0.000067082 14 1 -0.000046237 0.000004106 -0.000067060 15 16 0.000757409 0.000000716 0.001368201 16 8 0.001001550 -0.000000693 0.000855601 17 8 0.000126383 -0.000000462 0.000299374 18 1 -0.000040987 -0.000002149 -0.000065915 19 1 -0.000040969 0.000002167 -0.000065893 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368201 RMS 0.000338297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 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 35 Maximum DWI gradient std dev = 0.004438827 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.08380 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787975 0.744367 -0.814618 2 6 0 -0.787885 -0.744103 -0.814819 3 6 0 -1.893503 -1.416580 -0.111115 4 6 0 -2.878286 -0.729282 0.498406 5 6 0 -2.878385 0.728937 0.498586 6 6 0 -1.893692 1.416520 -0.110758 7 6 0 0.168439 1.472554 -1.416120 8 6 0 0.168601 -1.472013 -1.416545 9 1 0 -1.876915 -2.506750 -0.112879 10 1 0 -3.698111 -1.229447 1.012488 11 1 0 -3.698282 1.228864 1.012785 12 1 0 -1.877253 2.506692 -0.112254 13 1 0 0.992036 1.050676 -1.975716 14 1 0 0.992131 -1.049884 -1.976052 15 16 0 1.970333 0.000014 0.626504 16 8 0 1.557430 -0.000372 1.968416 17 8 0 3.148621 0.000001 -0.140817 18 1 0 0.179361 2.553101 -1.413894 19 1 0 0.179653 -2.552559 -1.414611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874905 2.468716 1.346734 0.000000 5 C 2.468716 2.874904 2.438232 1.458219 0.000000 6 C 1.473030 2.527212 2.833100 2.438232 1.346734 7 C 1.344169 2.487909 3.781765 4.218535 3.674535 8 C 2.487909 1.344169 2.441207 3.674535 4.218534 9 H 3.499713 2.187609 1.090297 2.129743 3.441875 10 H 3.962720 3.470451 2.134036 1.089292 2.184334 11 H 3.470451 3.962720 3.393929 2.184334 1.089292 12 H 2.187608 3.499713 3.923306 3.441875 2.129743 13 H 2.147187 2.781552 4.229708 4.926350 4.604981 14 H 2.781554 2.147189 3.455335 4.604982 4.926351 15 S 3.199868 3.199826 4.180915 4.904833 4.904871 16 O 3.714948 3.714840 4.270718 4.729463 4.729562 17 O 4.062620 4.062518 5.237424 6.104431 6.104506 18 H 2.136911 3.487981 4.663944 4.876489 4.041654 19 H 3.487982 2.136912 2.699542 4.041654 4.876489 6 7 8 9 10 6 C 0.000000 7 C 2.441207 0.000000 8 C 3.781765 2.944567 0.000000 9 H 3.923306 4.660127 2.637113 0.000000 10 H 3.393929 5.305579 4.572800 2.492931 0.000000 11 H 2.134037 4.572800 5.305578 4.305729 2.458311 12 H 1.090297 2.637113 4.660127 5.013442 4.305729 13 H 3.455334 1.081407 2.711950 4.935213 6.010475 14 H 4.229709 2.711953 1.081408 3.718239 5.564349 15 S 4.180996 3.096371 3.096312 4.651008 5.813073 16 O 4.270924 3.943843 3.943669 4.733756 5.481345 17 O 5.237590 3.560379 3.560172 5.616102 7.051199 18 H 2.699542 1.080604 4.025129 5.614536 5.935469 19 H 4.663944 4.025129 1.080605 2.434354 4.762194 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 5.564349 3.718238 0.000000 14 H 6.010475 4.935214 2.100560 0.000000 15 S 5.813130 4.651141 2.971953 2.971946 0.000000 16 O 5.481493 4.734089 4.120746 4.120664 1.404000 17 O 7.051311 5.616380 3.020204 3.020066 1.406110 18 H 4.762194 2.434354 1.798157 3.736057 3.726803 19 H 5.935469 5.614536 3.736055 1.798156 3.726703 16 17 18 19 16 O 0.000000 17 O 2.642112 0.000000 18 H 4.456380 4.117712 0.000000 19 H 4.456097 4.117388 5.105660 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6224317 0.6179354 0.6155928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4533274118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109508547447E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305695 0.000005169 -0.000423931 2 6 -0.000305650 -0.000005023 -0.000423873 3 6 -0.000142329 0.000010734 -0.000153636 4 6 0.000072892 -0.000008492 0.000150075 5 6 0.000072873 0.000008474 0.000150082 6 6 -0.000142379 -0.000010676 -0.000153652 7 6 -0.000448975 -0.000015764 -0.000651716 8 6 -0.000448814 0.000015962 -0.000651513 9 1 -0.000013892 0.000001282 -0.000017091 10 1 0.000023983 0.000001770 0.000029471 11 1 0.000023982 -0.000001776 0.000029472 12 1 -0.000013899 -0.000001277 -0.000017092 13 1 -0.000044522 -0.000003328 -0.000063801 14 1 -0.000044506 0.000003348 -0.000063779 15 16 0.000726233 0.000000767 0.001303679 16 8 0.000960957 -0.000000709 0.000810443 17 8 0.000107429 -0.000000478 0.000269310 18 1 -0.000038853 -0.000001810 -0.000061236 19 1 -0.000038833 0.000001827 -0.000061212 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303679 RMS 0.000320653 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 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 35 Maximum DWI gradient std dev = 0.004477381 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.32810 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793400 0.744366 -0.822198 2 6 0 -0.793309 -0.744099 -0.822398 3 6 0 -1.895892 -1.416587 -0.113934 4 6 0 -2.877217 -0.729290 0.501127 5 6 0 -2.877317 0.728944 0.501307 6 6 0 -1.896082 1.416527 -0.113577 7 6 0 0.160444 1.472364 -1.427878 8 6 0 0.160609 -1.471819 -1.428298 9 1 0 -1.879763 -2.506758 -0.116510 10 1 0 -3.694379 -1.229436 1.019439 11 1 0 -3.694551 1.228851 1.019736 12 1 0 -1.880102 2.506701 -0.115885 13 1 0 0.982775 1.049768 -1.988754 14 1 0 0.982873 -1.048972 -1.989085 15 16 0 1.975247 0.000019 0.635204 16 8 0 1.570348 -0.000382 1.979591 17 8 0 3.150090 -0.000006 -0.137365 18 1 0 0.171135 2.552866 -1.426874 19 1 0 0.171431 -2.552320 -1.427586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527221 1.473042 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468727 2.874916 2.438241 1.458234 0.000000 6 C 1.473042 2.527220 2.833115 2.438241 1.346728 7 C 1.344116 2.487762 3.781667 4.218498 3.674564 8 C 2.487762 1.344116 2.441270 3.674564 4.218498 9 H 3.499712 2.187607 1.090293 2.129738 3.441886 10 H 3.962726 3.470464 2.134037 1.089287 2.184332 11 H 3.470464 3.962726 3.393924 2.184332 1.089287 12 H 2.187607 3.499711 3.923320 3.441886 2.129738 13 H 2.146840 2.780795 4.229017 4.925860 4.604742 14 H 2.780797 2.146841 3.455231 4.604742 4.925861 15 S 3.216127 3.216087 4.189713 4.908796 4.908832 16 O 3.740584 3.740471 4.289907 4.743205 4.743307 17 O 4.071142 4.071037 5.241106 6.104749 6.104827 18 H 2.136969 3.487911 4.664008 4.876699 4.041984 19 H 3.487912 2.136969 2.699889 4.041984 4.876699 6 7 8 9 10 6 C 0.000000 7 C 2.441270 0.000000 8 C 3.781667 2.944183 0.000000 9 H 3.923320 4.659994 2.637234 0.000000 10 H 3.393924 5.305539 4.572865 2.492942 0.000000 11 H 2.134037 4.572865 5.305539 4.305727 2.458287 12 H 1.090293 2.637234 4.659994 5.013459 4.305727 13 H 3.455230 1.081388 2.710805 4.934399 6.009972 14 H 4.229018 2.710808 1.081388 3.718381 5.564213 15 S 4.189791 3.117309 3.117252 4.659410 5.814108 16 O 4.290119 3.970850 3.970667 4.751717 5.490885 17 O 5.241277 3.573693 3.573477 5.619934 7.049571 18 H 2.699889 1.080556 4.024699 5.614537 5.935694 19 H 4.664009 4.024699 1.080556 2.434829 4.762609 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 5.564213 3.718381 0.000000 14 H 6.009973 4.934401 2.098740 0.000000 15 S 5.814163 4.659538 2.995351 2.995343 0.000000 16 O 5.491037 4.752061 4.146784 4.146692 1.404037 17 O 7.049687 5.620219 3.037584 3.037437 1.406101 18 H 4.762609 2.434829 1.798270 3.734734 3.744865 19 H 5.935694 5.614538 3.734732 1.798269 3.744768 16 17 18 19 16 O 0.000000 17 O 2.641418 0.000000 18 H 4.481169 4.129669 0.000000 19 H 4.480871 4.129332 5.105186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120145 0.6149425 0.6141496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1530096636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110939106040E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-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 -0.000289204 0.000005204 -0.000398210 2 6 -0.000289152 -0.000005063 -0.000398139 3 6 -0.000134230 0.000010356 -0.000144241 4 6 0.000064459 -0.000007871 0.000132812 5 6 0.000064440 0.000007861 0.000132819 6 6 -0.000134284 -0.000010303 -0.000144263 7 6 -0.000427639 -0.000013875 -0.000613083 8 6 -0.000427476 0.000014059 -0.000612885 9 1 -0.000012919 0.000001205 -0.000015698 10 1 0.000022092 0.000001671 0.000026539 11 1 0.000022092 -0.000001675 0.000026539 12 1 -0.000012922 -0.000001200 -0.000015699 13 1 -0.000042974 -0.000002712 -0.000060766 14 1 -0.000042957 0.000002730 -0.000060744 15 16 0.000698672 0.000000814 0.001245749 16 8 0.000924994 -0.000000728 0.000769880 17 8 0.000090884 -0.000000492 0.000243633 18 1 -0.000036946 -0.000001536 -0.000057133 19 1 -0.000036931 0.000001553 -0.000057112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245749 RMS 0.000305017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 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 35 Maximum DWI gradient std dev = 0.004510351 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.57240 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798818 0.744363 -0.829701 2 6 0 -0.798726 -0.744094 -0.829900 3 6 0 -1.898277 -1.416590 -0.116722 4 6 0 -2.876234 -0.729296 0.503672 5 6 0 -2.876334 0.728950 0.503852 6 6 0 -1.898467 1.416532 -0.116366 7 6 0 0.152424 1.472201 -1.439544 8 6 0 0.152592 -1.471652 -1.439960 9 1 0 -1.882564 -2.506761 -0.120028 10 1 0 -3.690784 -1.229426 1.026084 11 1 0 -3.690956 1.228839 1.026381 12 1 0 -1.882905 2.506705 -0.119403 13 1 0 0.973398 1.048957 -2.001883 14 1 0 0.973499 -1.048157 -2.002209 15 16 0 1.980222 0.000025 0.643962 16 8 0 1.583447 -0.000393 1.990803 17 8 0 3.151428 -0.000013 -0.134090 18 1 0 0.162893 2.552660 -1.439650 19 1 0 0.163194 -2.552110 -1.440356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833122 2.438248 1.346723 7 C 1.344068 2.487633 3.781580 4.218465 3.674586 8 C 2.487633 1.344068 2.441322 3.674586 4.218465 9 H 3.499707 2.187606 1.090289 2.129733 3.441894 10 H 3.962732 3.470478 2.134037 1.089282 2.184329 11 H 3.470478 3.962732 3.393918 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441894 2.129733 13 H 2.146518 2.780108 4.228389 4.925409 4.604514 14 H 2.780110 2.146519 3.455127 4.604515 4.925410 15 S 3.232458 3.232419 4.198595 4.912917 4.912952 16 O 3.766310 3.766192 4.309255 4.757269 4.757374 17 O 4.079512 4.079403 5.244666 6.105023 6.105102 18 H 2.137022 3.487849 4.664065 4.876887 4.042278 19 H 3.487850 2.137023 2.700198 4.042278 4.876887 6 7 8 9 10 6 C 0.000000 7 C 2.441322 0.000000 8 C 3.781580 2.943852 0.000000 9 H 3.923327 4.659875 2.637335 0.000000 10 H 3.393919 5.305502 4.572918 2.492953 0.000000 11 H 2.134038 4.572918 5.305502 4.305722 2.458265 12 H 1.090289 2.637335 4.659876 5.013467 4.305722 13 H 3.455126 1.081369 2.709787 4.933663 6.009509 14 H 4.228391 2.709790 1.081369 3.718498 5.564077 15 S 4.198669 3.138334 3.138279 4.667845 5.815314 16 O 4.309474 3.997954 3.997760 4.769772 5.500792 17 O 5.244841 3.586871 3.586647 5.623617 7.047931 18 H 2.700198 1.080510 4.024325 5.614538 5.935894 19 H 4.664066 4.024325 1.080510 2.435251 4.762978 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 5.564076 3.718498 0.000000 14 H 6.009510 4.933665 2.097114 0.000000 15 S 5.815367 4.667968 3.019014 3.019006 0.000000 16 O 5.500949 4.770126 4.173109 4.173007 1.404069 17 O 7.048049 5.623910 3.054964 3.054807 1.406090 18 H 4.762978 2.435252 1.798374 3.733556 3.762986 19 H 5.935894 5.614539 3.733553 1.798373 3.762893 16 17 18 19 16 O 0.000000 17 O 2.640783 0.000000 18 H 4.506002 4.141493 0.000000 19 H 4.505688 4.141144 5.104769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017731 0.6126744 0.6119492 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8539732295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112298388134E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274643 0.000005232 -0.000375509 2 6 -0.000274596 -0.000005098 -0.000375446 3 6 -0.000127160 0.000009971 -0.000136129 4 6 0.000056955 -0.000007301 0.000117836 5 6 0.000056938 0.000007293 0.000117839 6 6 -0.000127208 -0.000009916 -0.000136150 7 6 -0.000408540 -0.000012386 -0.000578732 8 6 -0.000408372 0.000012563 -0.000578521 9 1 -0.000012073 0.000001134 -0.000014507 10 1 0.000020406 0.000001578 0.000024004 11 1 0.000020405 -0.000001582 0.000024005 12 1 -0.000012080 -0.000001129 -0.000014508 13 1 -0.000041577 -0.000002214 -0.000057951 14 1 -0.000041559 0.000002231 -0.000057928 15 16 0.000673954 0.000000878 0.001193529 16 8 0.000893128 -0.000000753 0.000733355 17 8 0.000076497 -0.000000515 0.000221864 18 1 -0.000035247 -0.000001315 -0.000053539 19 1 -0.000035227 0.000001330 -0.000053514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193529 RMS 0.000291121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 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 37 Maximum DWI gradient std dev = 0.004543287 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.81670 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804231 0.744359 -0.837131 2 6 0 -0.804138 -0.744088 -0.837329 3 6 0 -1.900660 -1.416591 -0.119486 4 6 0 -2.875332 -0.729302 0.506052 5 6 0 -2.875432 0.728956 0.506232 6 6 0 -1.900851 1.416533 -0.119131 7 6 0 0.144384 1.472060 -1.451118 8 6 0 0.144555 -1.471507 -1.451530 9 1 0 -1.885327 -2.506761 -0.123445 10 1 0 -3.687319 -1.229417 1.032441 11 1 0 -3.687492 1.228828 1.032740 12 1 0 -1.885669 2.506706 -0.122821 13 1 0 0.963917 1.048231 -2.015083 14 1 0 0.964022 -1.047427 -2.015403 15 16 0 1.985255 0.000032 0.652771 16 8 0 1.596724 -0.000405 2.002045 17 8 0 3.152644 -0.000021 -0.130974 18 1 0 0.154640 2.552478 -1.452231 19 1 0 0.154946 -2.551923 -1.452931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458257 0.000000 6 C 1.473065 2.527227 2.833124 2.438252 1.346718 7 C 1.344024 2.487517 3.781501 4.218435 3.674604 8 C 2.487517 1.344024 2.441365 3.674604 4.218435 9 H 3.499699 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470493 2.134039 1.089277 2.184326 11 H 3.470493 3.962737 3.393911 2.184325 1.089277 12 H 2.187605 3.499699 3.923327 3.441898 2.129727 13 H 2.146219 2.779483 4.227817 4.924995 4.604299 14 H 2.779486 2.146221 3.455023 4.604300 4.924996 15 S 3.248856 3.248819 4.207557 4.917190 4.917223 16 O 3.792121 3.791998 4.328761 4.771642 4.771751 17 O 4.087740 4.087627 5.248112 6.105255 6.105337 18 H 2.137071 3.487793 4.664115 4.877056 4.042542 19 H 3.487794 2.137072 2.700476 4.042542 4.877056 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781502 2.943567 0.000000 9 H 3.923327 4.659770 2.637419 0.000000 10 H 3.393912 5.305468 4.572962 2.492962 0.000000 11 H 2.134039 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637419 4.659770 5.013467 4.305716 13 H 3.455023 1.081352 2.708879 4.932996 6.009083 14 H 4.227819 2.708882 1.081352 3.718595 5.563942 15 S 4.207628 3.159433 3.159381 4.676315 5.816682 16 O 4.328988 4.025143 4.024936 4.787923 5.511054 17 O 5.248293 3.599920 3.599686 5.627162 7.046278 18 H 2.700476 1.080467 4.023997 5.614537 5.936073 19 H 4.664116 4.023998 1.080467 2.435628 4.763307 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 5.563941 3.718595 0.000000 14 H 6.009084 4.932998 2.095658 0.000000 15 S 5.816732 4.676431 3.042910 3.042901 0.000000 16 O 5.511216 4.788290 4.199690 4.199578 1.404099 17 O 7.046400 5.627463 3.072332 3.072165 1.406078 18 H 4.763308 2.435628 1.798469 3.732503 3.781159 19 H 5.936073 5.614538 3.732501 1.798468 3.781070 16 17 18 19 16 O 0.000000 17 O 2.640199 0.000000 18 H 4.530876 4.153191 0.000000 19 H 4.530544 4.152827 5.104401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5917122 0.6111671 0.6089565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5563268844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113594385941E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261746 0.000005255 -0.000355446 2 6 -0.000261697 -0.000005123 -0.000355377 3 6 -0.000121035 0.000009597 -0.000129137 4 6 0.000050381 -0.000006810 0.000104869 5 6 0.000050367 0.000006804 0.000104873 6 6 -0.000121084 -0.000009545 -0.000129161 7 6 -0.000391384 -0.000011217 -0.000548085 8 6 -0.000391205 0.000011383 -0.000547864 9 1 -0.000011345 0.000001070 -0.000013498 10 1 0.000018916 0.000001496 0.000021808 11 1 0.000018916 -0.000001499 0.000021809 12 1 -0.000011353 -0.000001065 -0.000013500 13 1 -0.000040301 -0.000001809 -0.000055334 14 1 -0.000040281 0.000001826 -0.000055310 15 16 0.000651478 0.000000950 0.001146237 16 8 0.000864810 -0.000000782 0.000700289 17 8 0.000063960 -0.000000543 0.000203513 18 1 -0.000033709 -0.000001138 -0.000050356 19 1 -0.000033688 0.000001151 -0.000050331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146237 RMS 0.000278714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 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 39 Maximum DWI gradient std dev = 0.004591106 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.06101 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809641 0.744354 -0.844494 2 6 0 -0.809547 -0.744080 -0.844690 3 6 0 -1.903045 -1.416589 -0.122231 4 6 0 -2.874508 -0.729307 0.508277 5 6 0 -2.874608 0.728960 0.508457 6 6 0 -1.903237 1.416533 -0.121876 7 6 0 0.136328 1.471938 -1.462600 8 6 0 0.136502 -1.471381 -1.463007 9 1 0 -1.888057 -2.506758 -0.126777 10 1 0 -3.683977 -1.229408 1.038533 11 1 0 -3.684150 1.228818 1.038832 12 1 0 -1.888401 2.506705 -0.126154 13 1 0 0.954344 1.047579 -2.028335 14 1 0 0.954453 -1.046772 -2.028648 15 16 0 1.990339 0.000040 0.661624 16 8 0 1.610176 -0.000418 2.013308 17 8 0 3.153744 -0.000030 -0.127999 18 1 0 0.146381 2.552316 -1.464626 19 1 0 0.146692 -2.551758 -1.465319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488434 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468765 2.874950 2.438254 1.458267 0.000000 6 C 1.473076 2.527225 2.833122 2.438255 1.346714 7 C 1.343983 2.487414 3.781430 4.218408 3.674618 8 C 2.487414 1.343983 2.441400 3.674618 4.218407 9 H 3.499689 2.187605 1.090281 2.129721 3.441900 10 H 3.962743 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962742 3.393903 2.184322 1.089271 12 H 2.187605 3.499689 3.923323 3.441900 2.129721 13 H 2.145942 2.778915 4.227295 4.924614 4.604097 14 H 2.778917 2.145944 3.454922 4.604098 4.924616 15 S 3.265315 3.265280 4.216598 4.921604 4.921635 16 O 3.818014 3.817885 4.348424 4.786313 4.786425 17 O 4.095839 4.095721 5.251456 6.105449 6.105533 18 H 2.137117 3.487742 4.664159 4.877208 4.042779 19 H 3.487743 2.137117 2.700725 4.042778 4.877208 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781430 2.943319 0.000000 9 H 3.923323 4.659675 2.637490 0.000000 10 H 3.393904 5.305437 4.572998 2.492970 0.000000 11 H 2.134040 4.572998 5.305436 4.305708 2.458226 12 H 1.090281 2.637490 4.659675 5.013462 4.305708 13 H 3.454921 1.081336 2.708066 4.932390 6.008690 14 H 4.227297 2.708069 1.081336 3.718674 5.563810 15 S 4.216664 3.180592 3.180542 4.684823 5.818200 16 O 4.348659 4.052406 4.052186 4.806177 5.521654 17 O 5.251642 3.612845 3.612599 5.630581 7.044614 18 H 2.700725 1.080427 4.023710 5.614535 5.936234 19 H 4.664159 4.023710 1.080427 2.435964 4.763602 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 5.563810 3.718674 0.000000 14 H 6.008692 4.932393 2.094351 0.000000 15 S 5.818247 4.684931 3.067002 3.066992 0.000000 16 O 5.521821 4.806558 4.226498 4.226374 1.404127 17 O 7.044739 5.630892 3.089680 3.089501 1.406065 18 H 4.763603 2.435965 1.798556 3.731559 3.799373 19 H 5.936234 5.614536 3.731557 1.798556 3.799289 16 17 18 19 16 O 0.000000 17 O 2.639658 0.000000 18 H 4.555784 4.164766 0.000000 19 H 4.555433 4.164386 5.104074 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5818349 0.6096282 0.6059652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2601767559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114833902775E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-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 -0.000250310 0.000005252 -0.000337649 2 6 -0.000250260 -0.000005125 -0.000337576 3 6 -0.000115699 0.000009244 -0.000123130 4 6 0.000044674 -0.000006369 0.000093660 5 6 0.000044657 0.000006366 0.000093660 6 6 -0.000115750 -0.000009193 -0.000123156 7 6 -0.000375830 -0.000010293 -0.000520574 8 6 -0.000375641 0.000010451 -0.000520345 9 1 -0.000010722 0.000001016 -0.000012641 10 1 0.000017611 0.000001419 0.000019904 11 1 0.000017610 -0.000001422 0.000019906 12 1 -0.000010728 -0.000001011 -0.000012643 13 1 -0.000039121 -0.000001479 -0.000052889 14 1 -0.000039102 0.000001496 -0.000052866 15 16 0.000630777 0.000001021 0.001103174 16 8 0.000839450 -0.000000813 0.000670158 17 8 0.000052993 -0.000000571 0.000188042 18 1 -0.000032316 -0.000000995 -0.000047531 19 1 -0.000032293 0.000001007 -0.000047502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103174 RMS 0.000267562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 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 45 Maximum DWI gradient std dev = 0.004654622 at pt 95 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30531 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815050 0.744348 -0.851794 2 6 0 -0.814954 -0.744072 -0.851989 3 6 0 -1.905434 -1.416585 -0.124963 4 6 0 -2.873755 -0.729311 0.510360 5 6 0 -2.873856 0.728964 0.510540 6 6 0 -1.905627 1.416530 -0.124608 7 6 0 0.128259 1.471831 -1.473989 8 6 0 0.128437 -1.471271 -1.474391 9 1 0 -1.890762 -2.506752 -0.130040 10 1 0 -3.680746 -1.229399 1.044380 11 1 0 -3.680919 1.228809 1.044680 12 1 0 -1.891107 2.506700 -0.129417 13 1 0 0.944691 1.046991 -2.041619 14 1 0 0.944805 -1.046180 -2.041925 15 16 0 1.995468 0.000049 0.670514 16 8 0 1.623799 -0.000431 2.024586 17 8 0 3.154737 -0.000039 -0.125148 18 1 0 0.138120 2.552172 -1.476846 19 1 0 0.138437 -2.551610 -1.477531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468780 1.346710 0.000000 5 C 2.468780 2.874961 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 C 1.343946 2.487320 3.781366 4.218383 3.674629 8 C 2.487321 1.343946 2.441429 3.674629 4.218383 9 H 3.499677 2.187605 1.090278 2.129715 3.441901 10 H 3.962748 3.470522 2.134042 1.089266 2.184318 11 H 3.470522 3.962747 3.393895 2.184318 1.089266 12 H 2.187604 3.499677 3.923314 3.441900 2.129715 13 H 2.145685 2.778395 4.226818 4.924264 4.603907 14 H 2.778398 2.145687 3.454824 4.603908 4.924266 15 S 3.281831 3.281799 4.225715 4.926149 4.926177 16 O 3.843988 3.843852 4.368242 4.801264 4.801381 17 O 4.103820 4.103697 5.254705 6.105605 6.105692 18 H 2.137159 3.487696 4.664196 4.877346 4.042992 19 H 3.487696 2.137160 2.700950 4.042992 4.877346 6 7 8 9 10 6 C 0.000000 7 C 2.441430 0.000000 8 C 3.781366 2.943103 0.000000 9 H 3.923314 4.659589 2.637549 0.000000 10 H 3.393895 5.305407 4.573028 2.492977 0.000000 11 H 2.134042 4.573028 5.305407 4.305699 2.458208 12 H 1.090278 2.637550 4.659589 5.013453 4.305699 13 H 3.454823 1.081321 2.707335 4.931837 6.008328 14 H 4.226820 2.707338 1.081321 3.718739 5.563684 15 S 4.225775 3.201798 3.201750 4.693370 5.819856 16 O 4.368486 4.079733 4.079499 4.824541 5.532573 17 O 5.254898 3.625651 3.625392 5.633887 7.042936 18 H 2.700950 1.080389 4.023455 5.614531 5.936379 19 H 4.664197 4.023456 1.080390 2.436266 4.763868 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 5.563683 3.718739 0.000000 14 H 6.008330 4.931840 2.093171 0.000000 15 S 5.819898 4.693469 3.091260 3.091248 0.000000 16 O 5.532747 4.824936 4.253504 4.253367 1.404153 17 O 7.043064 5.634208 3.106998 3.106806 1.406052 18 H 4.763868 2.436267 1.798637 3.730709 3.817620 19 H 5.936379 5.614532 3.730707 1.798636 3.817542 16 17 18 19 16 O 0.000000 17 O 2.639152 0.000000 18 H 4.580725 4.176224 0.000000 19 H 4.580353 4.175825 5.103782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5721431 0.6080586 0.6029766 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9656243245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116022638798E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-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 -0.000240075 0.000005241 -0.000321760 2 6 -0.000240022 -0.000005117 -0.000321682 3 6 -0.000111033 0.000008918 -0.000117909 4 6 0.000039748 -0.000006008 0.000083921 5 6 0.000039731 0.000006007 0.000083920 6 6 -0.000111086 -0.000008869 -0.000117939 7 6 -0.000361617 -0.000009562 -0.000495705 8 6 -0.000361419 0.000009710 -0.000495465 9 1 -0.000010183 0.000000967 -0.000011916 10 1 0.000016468 0.000001355 0.000018246 11 1 0.000016467 -0.000001358 0.000018246 12 1 -0.000010191 -0.000000963 -0.000011921 13 1 -0.000038016 -0.000001216 -0.000050599 14 1 -0.000037995 0.000001231 -0.000050576 15 16 0.000611470 0.000001106 0.001063699 16 8 0.000816494 -0.000000848 0.000642466 17 8 0.000043309 -0.000000607 0.000174948 18 1 -0.000031038 -0.000000879 -0.000045002 19 1 -0.000031013 0.000000891 -0.000044971 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063699 RMS 0.000257450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 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 43 Maximum DWI gradient std dev = 0.004739024 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54961 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820460 0.744341 -0.859037 2 6 0 -0.820363 -0.744063 -0.859230 3 6 0 -1.907829 -1.416579 -0.127687 4 6 0 -2.873068 -0.729314 0.512313 5 6 0 -2.873170 0.728968 0.512492 6 6 0 -1.908024 1.416526 -0.127333 7 6 0 0.120180 1.471737 -1.485287 8 6 0 0.120363 -1.471173 -1.485682 9 1 0 -1.893448 -2.506745 -0.133246 10 1 0 -3.677616 -1.229392 1.050006 11 1 0 -3.677790 1.228800 1.050305 12 1 0 -1.893796 2.506694 -0.132624 13 1 0 0.934970 1.046458 -2.054918 14 1 0 0.935089 -1.045643 -2.055217 15 16 0 2.000635 0.000059 0.679436 16 8 0 1.637589 -0.000447 2.035871 17 8 0 3.155626 -0.000050 -0.122404 18 1 0 0.129862 2.552042 -1.488897 19 1 0 0.130186 -2.551476 -1.489574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468794 2.874971 2.438254 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438255 1.346707 7 C 1.343912 2.487235 3.781306 4.218361 3.674639 8 C 2.487235 1.343912 2.441454 3.674639 4.218360 9 H 3.499663 2.187605 1.090275 2.129709 3.441899 10 H 3.962752 3.470536 2.134044 1.089261 2.184314 11 H 3.470536 3.962752 3.393886 2.184313 1.089261 12 H 2.187605 3.499662 3.923302 3.441899 2.129709 13 H 2.145446 2.777918 4.226379 4.923941 4.603729 14 H 2.777921 2.145448 3.454729 4.603730 4.923943 15 S 3.298399 3.298370 4.234903 4.930811 4.930837 16 O 3.870040 3.869897 4.388212 4.816483 4.816604 17 O 4.111692 4.111564 5.257866 6.105722 6.105812 18 H 2.137198 3.487652 4.664229 4.877471 4.043187 19 H 3.487652 2.137199 2.701154 4.043186 4.877471 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781306 2.942911 0.000000 9 H 3.923302 4.659510 2.637600 0.000000 10 H 3.393886 5.305381 4.573054 2.492984 0.000000 11 H 2.134044 4.573054 5.305380 4.305690 2.458191 12 H 1.090274 2.637600 4.659510 5.013439 4.305690 13 H 3.454728 1.081306 2.706674 4.931331 6.007994 14 H 4.226382 2.706677 1.081307 3.718793 5.563562 15 S 4.234958 3.223038 3.222993 4.701958 5.821633 16 O 4.388466 4.107117 4.106867 4.843018 5.543793 17 O 5.258066 3.638343 3.638069 5.637090 7.041237 18 H 2.701154 1.080354 4.023228 5.614526 5.936510 19 H 4.664229 4.023228 1.080354 2.436539 4.764108 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 5.563561 3.718793 0.000000 14 H 6.007996 4.931334 2.092101 0.000000 15 S 5.821672 4.702048 3.115651 3.115639 0.000000 16 O 5.543973 4.843429 4.280682 4.280531 1.404180 17 O 7.041370 5.637423 3.124276 3.124069 1.406041 18 H 4.764109 2.436540 1.798711 3.729939 3.835893 19 H 5.936510 5.614526 3.729936 1.798710 3.835820 16 17 18 19 16 O 0.000000 17 O 2.638672 0.000000 18 H 4.605696 4.187568 0.000000 19 H 4.605299 4.187149 5.103518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5626375 0.6064591 0.5999919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6727680382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117165271693E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230840 0.000005212 -0.000307444 2 6 -0.000230785 -0.000005090 -0.000307363 3 6 -0.000106895 0.000008623 -0.000113351 4 6 0.000035502 -0.000005682 0.000075432 5 6 0.000035485 0.000005681 0.000075429 6 6 -0.000106946 -0.000008575 -0.000113390 7 6 -0.000348478 -0.000008980 -0.000473014 8 6 -0.000348268 0.000009122 -0.000472763 9 1 -0.000009715 0.000000927 -0.000011298 10 1 0.000015468 0.000001296 0.000016789 11 1 0.000015468 -0.000001298 0.000016790 12 1 -0.000009724 -0.000000923 -0.000011301 13 1 -0.000036967 -0.000001001 -0.000048446 14 1 -0.000036945 0.000001015 -0.000048422 15 16 0.000593221 0.000001190 0.001027193 16 8 0.000795439 -0.000000886 0.000616774 17 8 0.000034660 -0.000000640 0.000163777 18 1 -0.000029852 -0.000000787 -0.000042711 19 1 -0.000029827 0.000000798 -0.000042682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027193 RMS 0.000248185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 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 45 Maximum DWI gradient std dev = 0.004843984 at pt 95 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.79391 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825873 0.744334 -0.866229 2 6 0 -0.825774 -0.744053 -0.866420 3 6 0 -1.910233 -1.416572 -0.130408 4 6 0 -2.872440 -0.729317 0.514145 5 6 0 -2.872543 0.728971 0.514325 6 6 0 -1.910430 1.416520 -0.130056 7 6 0 0.112096 1.471653 -1.496493 8 6 0 0.112284 -1.471086 -1.496883 9 1 0 -1.896123 -2.506736 -0.136408 10 1 0 -3.674577 -1.229384 1.055428 11 1 0 -3.674752 1.228791 1.055728 12 1 0 -1.896473 2.506687 -0.135788 13 1 0 0.925192 1.045972 -2.068216 14 1 0 0.925317 -1.045152 -2.068507 15 16 0 2.005836 0.000070 0.688384 16 8 0 1.651541 -0.000463 2.047160 17 8 0 3.156416 -0.000062 -0.119756 18 1 0 0.121610 2.551924 -1.500790 19 1 0 0.121941 -2.551354 -1.501457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468810 1.346704 0.000000 5 C 2.468809 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438253 1.346704 7 C 1.343880 2.487156 3.781250 4.218341 3.674648 8 C 2.487156 1.343880 2.441475 3.674648 4.218340 9 H 3.499647 2.187605 1.090272 2.129703 3.441896 10 H 3.962757 3.470551 2.134047 1.089255 2.184309 11 H 3.470551 3.962757 3.393876 2.184309 1.089255 12 H 2.187605 3.499646 3.923287 3.441896 2.129703 13 H 2.145224 2.777478 4.225974 4.923642 4.603563 14 H 2.777481 2.145226 3.454638 4.603564 4.923644 15 S 3.315015 3.314989 4.244161 4.935580 4.935603 16 O 3.896170 3.896019 4.408334 4.831954 4.832080 17 O 4.119463 4.119328 5.260946 6.105797 6.105890 18 H 2.137235 3.487610 4.664257 4.877586 4.043364 19 H 3.487610 2.137235 2.701340 4.043364 4.877585 6 7 8 9 10 6 C 0.000000 7 C 2.441476 0.000000 8 C 3.781250 2.942739 0.000000 9 H 3.923287 4.659437 2.637643 0.000000 10 H 3.393876 5.305356 4.573077 2.492991 0.000000 11 H 2.134047 4.573077 5.305356 4.305680 2.458176 12 H 1.090271 2.637643 4.659437 5.013423 4.305680 13 H 3.454637 1.081293 2.706071 4.930865 6.007684 14 H 4.225977 2.706074 1.081294 3.718838 5.563447 15 S 4.244209 3.244302 3.244261 4.710589 5.823520 16 O 4.408599 4.134549 4.134282 4.861615 5.555297 17 O 5.261153 3.650922 3.650634 5.640198 7.039514 18 H 2.701340 1.080321 4.023022 5.614519 5.936630 19 H 4.664257 4.023022 1.080321 2.436787 4.764327 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 5.563445 3.718838 0.000000 14 H 6.007686 4.930868 2.091125 0.000000 15 S 5.823554 4.710669 3.140151 3.140137 0.000000 16 O 5.555484 4.862043 4.308008 4.307841 1.404207 17 O 7.039652 5.640543 3.141504 3.141281 1.406031 18 H 4.764328 2.436787 1.798779 3.729236 3.854185 19 H 5.936630 5.614519 3.729234 1.798778 3.854119 16 17 18 19 16 O 0.000000 17 O 2.638214 0.000000 18 H 4.630693 4.198801 0.000000 19 H 4.630271 4.198360 5.103278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5533184 0.6048309 0.5970122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3816991478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118265574620E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222364 0.000005185 -0.000294388 2 6 -0.000222308 -0.000005067 -0.000294300 3 6 -0.000103194 0.000008352 -0.000109300 4 6 0.000031854 -0.000005419 0.000067955 5 6 0.000031838 0.000005422 0.000067949 6 6 -0.000103252 -0.000008307 -0.000109341 7 6 -0.000336197 -0.000008518 -0.000452099 8 6 -0.000335979 0.000008651 -0.000451842 9 1 -0.000009309 0.000000891 -0.000010766 10 1 0.000014589 0.000001245 0.000015499 11 1 0.000014588 -0.000001248 0.000015500 12 1 -0.000009318 -0.000000888 -0.000010772 13 1 -0.000035952 -0.000000824 -0.000046398 14 1 -0.000035928 0.000000839 -0.000046372 15 16 0.000575735 0.000001278 0.000993101 16 8 0.000775850 -0.000000927 0.000592671 17 8 0.000026813 -0.000000675 0.000154138 18 1 -0.000028746 -0.000000713 -0.000040632 19 1 -0.000028720 0.000000723 -0.000040600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993101 RMS 0.000239592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 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 45 Maximum DWI gradient std dev = 0.004972495 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03822 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831289 0.744326 -0.873373 2 6 0 -0.831188 -0.744042 -0.873562 3 6 0 -1.912647 -1.416564 -0.133132 4 6 0 -2.871867 -0.729320 0.515867 5 6 0 -2.871969 0.728973 0.516046 6 6 0 -1.912845 1.416513 -0.132780 7 6 0 0.104010 1.471577 -1.507610 8 6 0 0.104203 -1.471006 -1.507993 9 1 0 -1.898789 -2.506726 -0.139539 10 1 0 -3.671619 -1.229377 1.060664 11 1 0 -3.671794 1.228783 1.060965 12 1 0 -1.899142 2.506678 -0.138920 13 1 0 0.915367 1.045525 -2.081499 14 1 0 0.915498 -1.044702 -2.081782 15 16 0 2.011065 0.000083 0.697355 16 8 0 1.665654 -0.000481 2.058447 17 8 0 3.157109 -0.000075 -0.117191 18 1 0 0.113367 2.551815 -1.512532 19 1 0 0.113706 -2.551242 -1.513190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488367 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874991 2.468825 1.346702 0.000000 5 C 2.468825 2.874990 2.438250 1.458293 0.000000 6 C 1.473118 2.527199 2.833078 2.438250 1.346702 7 C 1.343851 2.487082 3.781198 4.218322 3.674656 8 C 2.487083 1.343851 2.441494 3.674656 4.218322 9 H 3.499629 2.187605 1.090269 2.129697 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962761 3.393866 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129697 13 H 2.145017 2.777070 4.225599 4.923365 4.603407 14 H 2.777074 2.145019 3.454552 4.603409 4.923367 15 S 3.331675 3.331652 4.253483 4.940444 4.940463 16 O 3.922376 3.922216 4.428606 4.847665 4.847796 17 O 4.127137 4.126996 5.263946 6.105825 6.105922 18 H 2.137269 3.487569 4.664281 4.877691 4.043528 19 H 3.487570 2.137269 2.701511 4.043527 4.877690 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781198 2.942582 0.000000 9 H 3.923270 4.659369 2.637681 0.000000 10 H 3.393867 5.305333 4.573097 2.492997 0.000000 11 H 2.134050 4.573097 5.305333 4.305669 2.458161 12 H 1.090268 2.637681 4.659369 5.013404 4.305669 13 H 3.454551 1.081281 2.705517 4.930433 6.007396 14 H 4.225602 2.705521 1.081281 3.718876 5.563337 15 S 4.253524 3.265582 3.265545 4.719263 5.825501 16 O 4.428883 4.162024 4.161738 4.880335 5.567068 17 O 5.264162 3.663391 3.663086 5.643218 7.037759 18 H 2.701511 1.080290 4.022833 5.614510 5.936739 19 H 4.664281 4.022834 1.080290 2.437014 4.764529 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 5.563336 3.718876 0.000000 14 H 6.007399 4.930437 2.090227 0.000000 15 S 5.825530 4.719332 3.164733 3.164719 0.000000 16 O 5.567263 4.880783 4.335460 4.335277 1.404236 17 O 7.037902 5.643576 3.158669 3.158430 1.406024 18 H 4.764530 2.437015 1.798843 3.728591 3.872492 19 H 5.936739 5.614510 3.728588 1.798842 3.872433 16 17 18 19 16 O 0.000000 17 O 2.637771 0.000000 18 H 4.655716 4.209926 0.000000 19 H 4.655267 4.209461 5.103057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441851 0.6031749 0.5940388 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0925042990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119326518186E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-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 -0.000214504 0.000005127 -0.000282333 2 6 -0.000214444 -0.000005013 -0.000282241 3 6 -0.000099814 0.000008106 -0.000105662 4 6 0.000028693 -0.000005181 0.000061319 5 6 0.000028672 0.000005185 0.000061307 6 6 -0.000099870 -0.000008063 -0.000105702 7 6 -0.000324547 -0.000008132 -0.000432593 8 6 -0.000324316 0.000008259 -0.000432322 9 1 -0.000008945 0.000000861 -0.000010302 10 1 0.000013810 0.000001201 0.000014345 11 1 0.000013809 -0.000001204 0.000014346 12 1 -0.000008953 -0.000000857 -0.000010305 13 1 -0.000034957 -0.000000683 -0.000044446 14 1 -0.000034934 0.000000697 -0.000044421 15 16 0.000558790 0.000001382 0.000960926 16 8 0.000757326 -0.000000976 0.000569800 17 8 0.000019560 -0.000000718 0.000145682 18 1 -0.000027702 -0.000000654 -0.000038716 19 1 -0.000027672 0.000000664 -0.000038679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960926 RMS 0.000231519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005121193 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.28252 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836710 0.744317 -0.880473 2 6 0 -0.836607 -0.744030 -0.880660 3 6 0 -1.915073 -1.416556 -0.135861 4 6 0 -2.871341 -0.729322 0.517485 5 6 0 -2.871444 0.728975 0.517665 6 6 0 -1.915272 1.416506 -0.135510 7 6 0 0.095924 1.471506 -1.518637 8 6 0 0.096123 -1.470931 -1.519013 9 1 0 -1.901454 -2.506715 -0.142648 10 1 0 -3.668733 -1.229371 1.065730 11 1 0 -3.668909 1.228776 1.066030 12 1 0 -1.901809 2.506668 -0.142030 13 1 0 0.905505 1.045112 -2.094754 14 1 0 0.905643 -1.044284 -2.095028 15 16 0 2.016316 0.000097 0.706347 16 8 0 1.679926 -0.000500 2.069728 17 8 0 3.157704 -0.000089 -0.114702 18 1 0 0.105137 2.551714 -1.524131 19 1 0 0.105484 -2.551137 -1.524778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.875000 2.468840 1.346700 0.000000 5 C 2.468840 2.874999 2.438246 1.458297 0.000000 6 C 1.473128 2.527189 2.833061 2.438247 1.346700 7 C 1.343824 2.487013 3.781148 4.218306 3.674664 8 C 2.487013 1.343824 2.441511 3.674663 4.218305 9 H 3.499610 2.187606 1.090266 2.129691 3.441887 10 H 3.962765 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962764 3.393856 2.184299 1.089245 12 H 2.187605 3.499610 3.923251 3.441887 2.129691 13 H 2.144824 2.776690 4.225249 4.923107 4.603262 14 H 2.776694 2.144826 3.454470 4.603264 4.923109 15 S 3.348375 3.348356 4.262867 4.945393 4.945408 16 O 3.948657 3.948489 4.449028 4.863607 4.863744 17 O 4.134717 4.134569 5.266867 6.105803 6.105903 18 H 2.137301 3.487530 4.664301 4.877788 4.043679 19 H 3.487531 2.137301 2.701669 4.043679 4.877787 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781148 2.942437 0.000000 9 H 3.923252 4.659304 2.637715 0.000000 10 H 3.393857 5.305312 4.573116 2.493003 0.000000 11 H 2.134053 4.573116 5.305311 4.305658 2.458146 12 H 1.090265 2.637716 4.659303 5.013384 4.305658 13 H 3.454469 1.081269 2.705005 4.930032 6.007128 14 H 4.225253 2.705009 1.081270 3.718909 5.563233 15 S 4.262901 3.286869 3.286836 4.727983 5.827566 16 O 4.449318 4.189538 4.189231 4.899184 5.579094 17 O 5.267092 3.675748 3.675425 5.646152 7.035965 18 H 2.701669 1.080261 4.022658 5.614499 5.936840 19 H 4.664301 4.022659 1.080261 2.437223 4.764715 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 5.563232 3.718909 0.000000 14 H 6.007130 4.930035 2.089397 0.000000 15 S 5.827590 4.728038 3.189377 3.189361 0.000000 16 O 5.579298 4.899652 4.363020 4.362819 1.404267 17 O 7.036113 5.646526 3.175760 3.175502 1.406019 18 H 4.764716 2.437224 1.798902 3.727993 3.890808 19 H 5.936840 5.614500 3.727990 1.798901 3.890757 16 17 18 19 16 O 0.000000 17 O 2.637340 0.000000 18 H 4.680767 4.220942 0.000000 19 H 4.680286 4.220450 5.102850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5352371 0.6014924 0.5910728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8052649828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120350376944E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-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 -0.000207074 0.000005073 -0.000271039 2 6 -0.000207019 -0.000004964 -0.000270948 3 6 -0.000096684 0.000007884 -0.000102324 4 6 0.000025936 -0.000004989 0.000055357 5 6 0.000025916 0.000004994 0.000055344 6 6 -0.000096743 -0.000007839 -0.000102368 7 6 -0.000313365 -0.000007820 -0.000414189 8 6 -0.000313116 0.000007940 -0.000413901 9 1 -0.000008616 0.000000835 -0.000009891 10 1 0.000013110 0.000001162 0.000013297 11 1 0.000013110 -0.000001164 0.000013296 12 1 -0.000008625 -0.000000831 -0.000009897 13 1 -0.000033970 -0.000000566 -0.000042568 14 1 -0.000033945 0.000000577 -0.000042539 15 16 0.000542169 0.000001485 0.000930214 16 8 0.000739543 -0.000001027 0.000547860 17 8 0.000012741 -0.000000760 0.000138117 18 1 -0.000026700 -0.000000606 -0.000036927 19 1 -0.000026669 0.000000617 -0.000036893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930214 RMS 0.000223837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005293409 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52683 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842134 0.744307 -0.887533 2 6 0 -0.842030 -0.744018 -0.887718 3 6 0 -1.917510 -1.416546 -0.138599 4 6 0 -2.870860 -0.729324 0.519008 5 6 0 -2.870963 0.728977 0.519187 6 6 0 -1.917711 1.416497 -0.138250 7 6 0 0.087842 1.471440 -1.529576 8 6 0 0.088047 -1.470862 -1.529943 9 1 0 -1.904119 -2.506704 -0.145743 10 1 0 -3.665913 -1.229364 1.070636 11 1 0 -3.666088 1.228768 1.070937 12 1 0 -1.904476 2.506658 -0.145128 13 1 0 0.895617 1.044727 -2.107968 14 1 0 0.895762 -1.043895 -2.108232 15 16 0 2.021585 0.000112 0.715358 16 8 0 1.694356 -0.000522 2.081000 17 8 0 3.158201 -0.000105 -0.112282 18 1 0 0.096922 2.551618 -1.535593 19 1 0 0.097279 -2.551038 -1.536228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488325 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468855 2.875008 2.438242 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438243 1.346699 7 C 1.343800 2.486946 3.781101 4.218290 3.674672 8 C 2.486946 1.343800 2.441526 3.674671 4.218290 9 H 3.499590 2.187606 1.090263 2.129686 3.441882 10 H 3.962768 3.470594 2.134057 1.089240 2.184294 11 H 3.470594 3.962767 3.393846 2.184294 1.089240 12 H 2.187605 3.499590 3.923232 3.441882 2.129686 13 H 2.144643 2.776335 4.224922 4.922865 4.603126 14 H 2.776339 2.144645 3.454392 4.603128 4.922868 15 S 3.365111 3.365096 4.272310 4.950419 4.950430 16 O 3.975015 3.974837 4.469600 4.879771 4.879915 17 O 4.142203 4.142047 5.269710 6.105723 6.105828 18 H 2.137331 3.487491 4.664318 4.877878 4.043821 19 H 3.487492 2.137331 2.701817 4.043820 4.877878 6 7 8 9 10 6 C 0.000000 7 C 2.441527 0.000000 8 C 3.781100 2.942301 0.000000 9 H 3.923232 4.659241 2.637746 0.000000 10 H 3.393847 5.305292 4.573133 2.493009 0.000000 11 H 2.134057 4.573134 5.305291 4.305647 2.458133 12 H 1.090263 2.637747 4.659241 5.013362 4.305648 13 H 3.454391 1.081259 2.704527 4.929656 6.006876 14 H 4.224925 2.704531 1.081259 3.718939 5.563136 15 S 4.272335 3.308156 3.308128 4.736747 5.829705 16 O 4.469904 4.217087 4.216757 4.918166 5.591365 17 O 5.269945 3.687990 3.687646 5.649003 7.034124 18 H 2.701817 1.080233 4.022494 5.614487 5.936934 19 H 4.664318 4.022494 1.080234 2.437418 4.764889 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 5.563134 3.718939 0.000000 14 H 6.006879 4.929659 2.088622 0.000000 15 S 5.829722 4.736788 3.214061 3.214045 0.000000 16 O 5.591578 4.918657 4.390670 4.390449 1.404300 17 O 7.034278 5.649393 3.192761 3.192482 1.406017 18 H 4.764890 2.437419 1.798957 3.727436 3.909129 19 H 5.936933 5.614488 3.727433 1.798956 3.909087 16 17 18 19 16 O 0.000000 17 O 2.636916 0.000000 18 H 4.705843 4.231848 0.000000 19 H 4.705330 4.231327 5.102656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264733 0.5997843 0.5881153 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5200585877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121338833885E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199964 0.000005014 -0.000260331 2 6 -0.000199910 -0.000004906 -0.000260240 3 6 -0.000093715 0.000007677 -0.000099185 4 6 0.000023498 -0.000004830 0.000049927 5 6 0.000023485 0.000004835 0.000049920 6 6 -0.000093781 -0.000007635 -0.000099241 7 6 -0.000302484 -0.000007549 -0.000396608 8 6 -0.000302214 0.000007663 -0.000396294 9 1 -0.000008316 0.000000810 -0.000009526 10 1 0.000012472 0.000001125 0.000012330 11 1 0.000012471 -0.000001128 0.000012330 12 1 -0.000008328 -0.000000808 -0.000009533 13 1 -0.000032982 -0.000000468 -0.000040752 14 1 -0.000032954 0.000000482 -0.000040720 15 16 0.000525714 0.000001592 0.000900578 16 8 0.000722224 -0.000001079 0.000526582 17 8 0.000006204 -0.000000804 0.000131209 18 1 -0.000025729 -0.000000569 -0.000035242 19 1 -0.000025692 0.000000578 -0.000035203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900578 RMS 0.000216435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005492768 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.77113 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847563 0.744297 -0.894555 2 6 0 -0.847456 -0.744006 -0.894737 3 6 0 -1.919961 -1.416537 -0.141349 4 6 0 -2.870419 -0.729325 0.520439 5 6 0 -2.870524 0.728978 0.520618 6 6 0 -1.920164 1.416489 -0.141002 7 6 0 0.079767 1.471377 -1.540426 8 6 0 0.079980 -1.470795 -1.540784 9 1 0 -1.906788 -2.506692 -0.148832 10 1 0 -3.663152 -1.229358 1.075393 11 1 0 -3.663328 1.228761 1.075694 12 1 0 -1.907149 2.506647 -0.148219 13 1 0 0.885710 1.044366 -2.121129 14 1 0 0.885864 -1.043530 -2.121382 15 16 0 2.026867 0.000130 0.724386 16 8 0 1.708945 -0.000545 2.092262 17 8 0 3.158594 -0.000122 -0.109927 18 1 0 0.088725 2.551528 -1.546924 19 1 0 0.089092 -2.550944 -1.547545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875016 2.468870 1.346697 0.000000 5 C 2.468869 2.875015 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438238 1.346698 7 C 1.343777 2.486881 3.781055 4.218276 3.674680 8 C 2.486882 1.343777 2.441541 3.674679 4.218275 9 H 3.499570 2.187606 1.090260 2.129681 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184289 11 H 3.470608 3.962770 3.393836 2.184288 1.089235 12 H 2.187606 3.499569 3.923211 3.441876 2.129680 13 H 2.144473 2.776000 4.224614 4.922638 4.602998 14 H 2.776004 2.144475 3.454319 4.603000 4.922641 15 S 3.381879 3.381868 4.281810 4.955514 4.955520 16 O 4.001449 4.001260 4.490324 4.896154 4.896305 17 O 4.149590 4.149425 5.272470 6.105580 6.105689 18 H 2.137359 3.487452 4.664332 4.877962 4.043954 19 H 3.487453 2.137360 2.701955 4.043954 4.877962 6 7 8 9 10 6 C 0.000000 7 C 2.441542 0.000000 8 C 3.781054 2.942172 0.000000 9 H 3.923211 4.659181 2.637775 0.000000 10 H 3.393837 5.305273 4.573151 2.493015 0.000000 11 H 2.134060 4.573151 5.305272 4.305637 2.458119 12 H 1.090260 2.637776 4.659181 5.013339 4.305637 13 H 3.454318 1.081249 2.704078 4.929301 6.006640 14 H 4.224617 2.704082 1.081249 3.718966 5.563043 15 S 4.281825 3.329436 3.329412 4.745557 5.831909 16 O 4.490644 4.244667 4.244312 4.937287 5.603876 17 O 5.272717 3.700110 3.699743 5.651770 7.032228 18 H 2.701956 1.080208 4.022337 5.614474 5.937021 19 H 4.664333 4.022338 1.080208 2.437601 4.765053 11 12 13 14 15 11 H 0.000000 12 H 2.493014 0.000000 13 H 5.563042 3.718966 0.000000 14 H 6.006643 4.929305 2.087895 0.000000 15 S 5.831919 4.745583 3.238769 3.238751 0.000000 16 O 5.604099 4.937803 4.418395 4.418153 1.404336 17 O 7.032388 5.652178 3.209656 3.209354 1.406017 18 H 4.765054 2.437602 1.799010 3.726912 3.927452 19 H 5.937021 5.614474 3.726909 1.799008 3.927419 16 17 18 19 16 O 0.000000 17 O 2.636498 0.000000 18 H 4.730947 4.242638 0.000000 19 H 4.730397 4.242084 5.102472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178931 0.5980516 0.5851673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2369586006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122293079704E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-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 -0.000193035 0.000004954 -0.000250011 2 6 -0.000192962 -0.000004845 -0.000249889 3 6 -0.000090898 0.000007483 -0.000096255 4 6 0.000021328 -0.000004685 0.000044946 5 6 0.000021305 0.000004690 0.000044926 6 6 -0.000090965 -0.000007444 -0.000096306 7 6 -0.000291788 -0.000007317 -0.000379646 8 6 -0.000291512 0.000007421 -0.000379335 9 1 -0.000008033 0.000000790 -0.000009181 10 1 0.000011882 0.000001095 0.000011431 11 1 0.000011882 -0.000001094 0.000011430 12 1 -0.000008041 -0.000000786 -0.000009186 13 1 -0.000031978 -0.000000388 -0.000038971 14 1 -0.000031947 0.000000397 -0.000038940 15 16 0.000509292 0.000001709 0.000871706 16 8 0.000705164 -0.000001136 0.000505705 17 8 -0.000000180 -0.000000852 0.000124794 18 1 -0.000024771 -0.000000538 -0.000033628 19 1 -0.000024742 0.000000546 -0.000033591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871706 RMS 0.000209224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005718995 at pt 95 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01543 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852995 0.744286 -0.901540 2 6 0 -0.852886 -0.743993 -0.901719 3 6 0 -1.922426 -1.416527 -0.144115 4 6 0 -2.870017 -0.729326 0.521781 5 6 0 -2.870122 0.728980 0.521960 6 6 0 -1.922630 1.416480 -0.143769 7 6 0 0.071703 1.471316 -1.551185 8 6 0 0.071923 -1.470731 -1.551534 9 1 0 -1.909465 -2.506679 -0.151921 10 1 0 -3.660448 -1.229352 1.080007 11 1 0 -3.660625 1.228754 1.080308 12 1 0 -1.909829 2.506636 -0.151310 13 1 0 0.875796 1.044024 -2.134226 14 1 0 0.875958 -1.043184 -2.134468 15 16 0 2.032160 0.000149 0.733432 16 8 0 1.723695 -0.000570 2.103511 17 8 0 3.158880 -0.000141 -0.107637 18 1 0 0.080549 2.551441 -1.558127 19 1 0 0.080927 -2.550853 -1.558735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875023 2.468884 1.346697 0.000000 5 C 2.468884 2.875022 2.438233 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 C 1.343756 2.486819 3.781010 4.218263 3.674688 8 C 2.486819 1.343756 2.441556 3.674688 4.218262 9 H 3.499548 2.187606 1.090258 2.129676 3.441870 10 H 3.962772 3.470621 2.134064 1.089230 2.184283 11 H 3.470621 3.962772 3.393827 2.184283 1.089230 12 H 2.187606 3.499547 3.923190 3.441870 2.129676 13 H 2.144313 2.775684 4.224322 4.922425 4.602877 14 H 2.775688 2.144315 3.454250 4.602880 4.922428 15 S 3.398675 3.398669 4.291364 4.960673 4.960674 16 O 4.027962 4.027760 4.511203 4.912754 4.912912 17 O 4.156874 4.156699 5.275144 6.105365 6.105480 18 H 2.137386 3.487414 4.664344 4.878042 4.044081 19 H 3.487415 2.137387 2.702086 4.044080 4.878042 6 7 8 9 10 6 C 0.000000 7 C 2.441556 0.000000 8 C 3.781010 2.942047 0.000000 9 H 3.923190 4.659122 2.637803 0.000000 10 H 3.393827 5.305255 4.573168 2.493020 0.000000 11 H 2.134064 4.573168 5.305255 4.305626 2.458106 12 H 1.090257 2.637804 4.659122 5.013315 4.305626 13 H 3.454249 1.081240 2.703652 4.928966 6.006416 14 H 4.224326 2.703656 1.081240 3.718991 5.562956 15 S 4.291368 3.350701 3.350684 4.754413 5.834172 16 O 4.511539 4.272275 4.271894 4.956553 5.616624 17 O 5.275402 3.712099 3.711708 5.654451 7.030269 18 H 2.702087 1.080183 4.022186 5.614459 5.937104 19 H 4.664344 4.022187 1.080184 2.437773 4.765208 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 5.562955 3.718991 0.000000 14 H 6.006419 4.928971 2.087208 0.000000 15 S 5.834174 4.754421 3.263483 3.263463 0.000000 16 O 5.616857 4.957096 4.446181 4.445916 1.404374 17 O 7.030437 5.654878 3.226425 3.226099 1.406021 18 H 4.765209 2.437775 1.799059 3.726416 3.945772 19 H 5.937103 5.614459 3.726412 1.799058 3.945751 16 17 18 19 16 O 0.000000 17 O 2.636083 0.000000 18 H 4.756078 4.253306 0.000000 19 H 4.755489 4.252718 5.102294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094957 0.5962952 0.5822299 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9560390646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123213905766E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186229 0.000004859 -0.000239977 2 6 -0.000186160 -0.000004756 -0.000239860 3 6 -0.000088131 0.000007291 -0.000093382 4 6 0.000019325 -0.000004529 0.000040293 5 6 0.000019306 0.000004539 0.000040276 6 6 -0.000088200 -0.000007253 -0.000093443 7 6 -0.000281146 -0.000007095 -0.000363106 8 6 -0.000280858 0.000007195 -0.000362781 9 1 -0.000007764 0.000000769 -0.000008866 10 1 0.000011327 0.000001065 0.000010582 11 1 0.000011327 -0.000001066 0.000010581 12 1 -0.000007774 -0.000000766 -0.000008874 13 1 -0.000030951 -0.000000317 -0.000037226 14 1 -0.000030921 0.000000327 -0.000037194 15 16 0.000492802 0.000001833 0.000843294 16 8 0.000688145 -0.000001200 0.000485134 17 8 -0.000006457 -0.000000902 0.000118676 18 1 -0.000023838 -0.000000512 -0.000032084 19 1 -0.000023802 0.000000519 -0.000032043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843294 RMS 0.000202129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005963059 at pt 95 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25974 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858430 0.744275 -0.908488 2 6 0 -0.858317 -0.743979 -0.908664 3 6 0 -1.924905 -1.416517 -0.146897 4 6 0 -2.869653 -0.729327 0.523038 5 6 0 -2.869759 0.728981 0.523216 6 6 0 -1.925112 1.416471 -0.146553 7 6 0 0.063654 1.471257 -1.561853 8 6 0 0.063882 -1.470668 -1.562192 9 1 0 -1.912151 -2.506667 -0.155015 10 1 0 -3.657798 -1.229346 1.084482 11 1 0 -3.657976 1.228747 1.084783 12 1 0 -1.912519 2.506625 -0.154406 13 1 0 0.865882 1.043700 -2.147248 14 1 0 0.866054 -1.042856 -2.147477 15 16 0 2.037459 0.000170 0.742495 16 8 0 1.738611 -0.000598 2.114746 17 8 0 3.159051 -0.000162 -0.105412 18 1 0 0.072397 2.551357 -1.569205 19 1 0 0.072787 -2.550766 -1.569798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875029 2.468898 1.346696 0.000000 5 C 2.468898 2.875028 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438229 1.346697 7 C 1.343736 2.486757 3.780966 4.218250 3.674697 8 C 2.486758 1.343736 2.441570 3.674697 4.218249 9 H 3.499525 2.187606 1.090255 2.129672 3.441863 10 H 3.962773 3.470634 2.134068 1.089224 2.184277 11 H 3.470634 3.962773 3.393817 2.184277 1.089225 12 H 2.187606 3.499525 3.923168 3.441863 2.129671 13 H 2.144162 2.775383 4.224045 4.922222 4.602764 14 H 2.775388 2.144165 3.454185 4.602767 4.922226 15 S 3.415495 3.415495 4.300971 4.965892 4.965887 16 O 4.054553 4.054338 4.532241 4.929572 4.929739 17 O 4.164044 4.163859 5.277726 6.105072 6.105192 18 H 2.137412 3.487375 4.664354 4.878117 4.044201 19 H 3.487376 2.137412 2.702211 4.044200 4.878117 6 7 8 9 10 6 C 0.000000 7 C 2.441571 0.000000 8 C 3.780966 2.941926 0.000000 9 H 3.923169 4.659064 2.637830 0.000000 10 H 3.393817 5.305238 4.573184 2.493026 0.000000 11 H 2.134068 4.573185 5.305237 4.305615 2.458094 12 H 1.090255 2.637831 4.659064 5.013292 4.305615 13 H 3.454184 1.081232 2.703246 4.928647 6.006204 14 H 4.224050 2.703251 1.081232 3.719015 5.562875 15 S 4.300963 3.371947 3.371936 4.763316 5.836490 16 O 4.532595 4.299909 4.299499 4.975968 5.629609 17 O 5.277997 3.723946 3.723529 5.657042 7.028241 18 H 2.702211 1.080160 4.022040 5.614443 5.937181 19 H 4.664354 4.022041 1.080161 2.437937 4.765356 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 5.562873 3.719016 0.000000 14 H 6.006208 4.928652 2.086555 0.000000 15 S 5.836484 4.763305 3.288186 3.288166 0.000000 16 O 5.629855 4.976541 4.474015 4.473724 1.404416 17 O 7.028416 5.657490 3.243049 3.242696 1.406028 18 H 4.765357 2.437939 1.799106 3.725944 3.964087 19 H 5.937181 5.614443 3.725940 1.799105 3.964077 16 17 18 19 16 O 0.000000 17 O 2.635669 0.000000 18 H 4.781238 4.263845 0.000000 19 H 4.780606 4.263218 5.102123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012808 0.5945158 0.5793040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6773700935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124101789867E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-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 -0.000179449 0.000004794 -0.000230123 2 6 -0.000179380 -0.000004692 -0.000230008 3 6 -0.000085417 0.000007114 -0.000090565 4 6 0.000017463 -0.000004427 0.000035900 5 6 0.000017448 0.000004435 0.000035888 6 6 -0.000085493 -0.000007077 -0.000090639 7 6 -0.000270515 -0.000006894 -0.000346866 8 6 -0.000270210 0.000006986 -0.000346518 9 1 -0.000007508 0.000000750 -0.000008564 10 1 0.000010795 0.000001036 0.000009774 11 1 0.000010794 -0.000001037 0.000009772 12 1 -0.000007518 -0.000000747 -0.000008571 13 1 -0.000029902 -0.000000256 -0.000035501 14 1 -0.000029868 0.000000266 -0.000035468 15 16 0.000476199 0.000001956 0.000815166 16 8 0.000671044 -0.000001263 0.000464677 17 8 -0.000012724 -0.000000953 0.000112756 18 1 -0.000022899 -0.000000491 -0.000030575 19 1 -0.000022862 0.000000497 -0.000030533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815166 RMS 0.000195097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006244312 at pt 95 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50404 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863864 0.744264 -0.915400 2 6 0 -0.863749 -0.743966 -0.915572 3 6 0 -1.927399 -1.416506 -0.149699 4 6 0 -2.869326 -0.729328 0.524209 5 6 0 -2.869433 0.728981 0.524386 6 6 0 -1.927608 1.416462 -0.149356 7 6 0 0.055624 1.471199 -1.572428 8 6 0 0.055860 -1.470607 -1.572754 9 1 0 -1.914849 -2.506654 -0.158117 10 1 0 -3.655203 -1.229340 1.088819 11 1 0 -3.655381 1.228741 1.089120 12 1 0 -1.915220 2.506613 -0.157512 13 1 0 0.855978 1.043390 -2.160184 14 1 0 0.856161 -1.042542 -2.160399 15 16 0 2.042762 0.000194 0.751576 16 8 0 1.753698 -0.000628 2.125966 17 8 0 3.159098 -0.000184 -0.103256 18 1 0 0.064272 2.551275 -1.580161 19 1 0 0.064676 -2.550681 -1.580737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527120 1.473168 0.000000 4 C 2.875034 2.468911 1.346696 0.000000 5 C 2.468911 2.875034 2.438224 1.458309 0.000000 6 C 1.473168 2.527119 2.832968 2.438224 1.346696 7 C 1.343718 2.486697 3.780923 4.218238 3.674707 8 C 2.486697 1.343718 2.441584 3.674706 4.218237 9 H 3.499502 2.187606 1.090253 2.129668 3.441857 10 H 3.962774 3.470646 2.134071 1.089219 2.184272 11 H 3.470646 3.962773 3.393807 2.184271 1.089219 12 H 2.187605 3.499501 3.923146 3.441857 2.129667 13 H 2.144020 2.775096 4.223781 4.922030 4.602657 14 H 2.775101 2.144023 3.454124 4.602660 4.922034 15 S 3.432336 3.432341 4.310629 4.971168 4.971157 16 O 4.081225 4.080997 4.553442 4.946613 4.946789 17 O 4.171092 4.170895 5.280206 6.104691 6.104817 18 H 2.137436 3.487336 4.664361 4.878189 4.044316 19 H 3.487337 2.137437 2.702330 4.044316 4.878188 6 7 8 9 10 6 C 0.000000 7 C 2.441585 0.000000 8 C 3.780923 2.941807 0.000000 9 H 3.923147 4.659008 2.637856 0.000000 10 H 3.393807 5.305222 4.573201 2.493033 0.000000 11 H 2.134072 4.573202 5.305221 4.305604 2.458081 12 H 1.090252 2.637858 4.659008 5.013268 4.305604 13 H 3.454123 1.081224 2.702858 4.928343 6.006003 14 H 4.223786 2.702863 1.081225 3.719039 5.562797 15 S 4.310608 3.393165 3.393162 4.772265 5.838861 16 O 4.553817 4.327568 4.327126 4.995542 5.642837 17 O 5.280492 3.735638 3.735191 5.659535 7.026134 18 H 2.702330 1.080138 4.021898 5.614426 5.937255 19 H 4.664362 4.021899 1.080139 2.438094 4.765497 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 H 5.562795 3.719040 0.000000 14 H 6.006007 4.928348 2.085932 0.000000 15 S 5.838845 4.772233 3.312863 3.312842 0.000000 16 O 5.643096 4.996147 4.501884 4.501564 1.404459 17 O 7.026318 5.660007 3.259504 3.259121 1.406037 18 H 4.765499 2.438096 1.799151 3.725492 3.982391 19 H 5.937254 5.614426 3.725488 1.799150 3.982395 16 17 18 19 16 O 0.000000 17 O 2.635256 0.000000 18 H 4.806427 4.274241 0.000000 19 H 4.805747 4.273573 5.101956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932483 0.5927142 0.5763904 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4010235399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124956973734E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-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 -0.000172669 0.000004693 -0.000220366 2 6 -0.000172600 -0.000004590 -0.000220240 3 6 -0.000082714 0.000006936 -0.000087778 4 6 0.000015685 -0.000004305 0.000031731 5 6 0.000015668 0.000004317 0.000031711 6 6 -0.000082791 -0.000006901 -0.000087855 7 6 -0.000259810 -0.000006684 -0.000330813 8 6 -0.000259479 0.000006769 -0.000330441 9 1 -0.000007256 0.000000730 -0.000008275 10 1 0.000010276 0.000001008 0.000008994 11 1 0.000010276 -0.000001010 0.000008994 12 1 -0.000007268 -0.000000729 -0.000008285 13 1 -0.000028818 -0.000000204 -0.000033790 14 1 -0.000028783 0.000000216 -0.000033756 15 16 0.000459450 0.000002088 0.000787152 16 8 0.000653752 -0.000001332 0.000444237 17 8 -0.000019025 -0.000001006 0.000106954 18 1 -0.000021970 -0.000000471 -0.000029111 19 1 -0.000021924 0.000000477 -0.000029062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787152 RMS 0.000188088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006554382 at pt 143 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74835 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869298 0.744253 -0.922274 2 6 0 -0.869180 -0.743952 -0.922443 3 6 0 -1.929910 -1.416496 -0.152521 4 6 0 -2.869038 -0.729328 0.525293 5 6 0 -2.869145 0.728982 0.525470 6 6 0 -1.930122 1.416453 -0.152181 7 6 0 0.047616 1.471142 -1.582904 8 6 0 0.047863 -1.470547 -1.583218 9 1 0 -1.917560 -2.506641 -0.161233 10 1 0 -3.652664 -1.229334 1.093017 11 1 0 -3.652844 1.228734 1.093319 12 1 0 -1.917935 2.506602 -0.160631 13 1 0 0.846093 1.043093 -2.173022 14 1 0 0.846289 -1.042241 -2.173222 15 16 0 2.048067 0.000220 0.760675 16 8 0 1.768962 -0.000662 2.137170 17 8 0 3.159011 -0.000209 -0.101172 18 1 0 0.056178 2.551196 -1.590993 19 1 0 0.056598 -2.550598 -1.591550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875039 2.468924 1.346697 0.000000 5 C 2.468924 2.875038 2.438218 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438219 1.346697 7 C 1.343701 2.486638 3.780881 4.218227 3.674716 8 C 2.486638 1.343701 2.441599 3.674716 4.218226 9 H 3.499478 2.187605 1.090250 2.129664 3.441850 10 H 3.962773 3.470657 2.134075 1.089214 2.184265 11 H 3.470657 3.962773 3.393797 2.184265 1.089214 12 H 2.187605 3.499478 3.923124 3.441850 2.129664 13 H 2.143885 2.774822 4.223529 4.921847 4.602556 14 H 2.774828 2.143888 3.454067 4.602559 4.921851 15 S 3.449192 3.449204 4.320337 4.976501 4.976484 16 O 4.107981 4.107737 4.574814 4.963884 4.964070 17 O 4.178002 4.177793 5.282577 6.104215 6.104348 18 H 2.137460 3.487297 4.664368 4.878257 4.044427 19 H 3.487299 2.137461 2.702444 4.044427 4.878256 6 7 8 9 10 6 C 0.000000 7 C 2.441599 0.000000 8 C 3.780881 2.941689 0.000000 9 H 3.923125 4.658952 2.637883 0.000000 10 H 3.393798 5.305206 4.573218 2.493039 0.000000 11 H 2.134076 4.573219 5.305205 4.305594 2.458069 12 H 1.090250 2.637884 4.658952 5.013243 4.305594 13 H 3.454065 1.081218 2.702485 4.928051 6.005810 14 H 4.223534 2.702490 1.081218 3.719063 5.562724 15 S 4.320302 3.414350 3.414353 4.781262 5.841284 16 O 4.575212 4.355249 4.354771 5.015280 5.656317 17 O 5.282878 3.747157 3.746678 5.661924 7.023941 18 H 2.702445 1.080117 4.021759 5.614408 5.937325 19 H 4.664368 4.021760 1.080119 2.438245 4.765633 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 5.562722 3.719063 0.000000 14 H 6.005814 4.928057 2.085334 0.000000 15 S 5.841257 4.781206 3.337500 3.337476 0.000000 16 O 5.656590 5.015922 4.529775 4.529425 1.404506 17 O 7.024135 5.662422 3.275764 3.275348 1.406050 18 H 4.765635 2.438247 1.799194 3.725058 4.000680 19 H 5.937324 5.614408 3.725054 1.799193 4.000698 16 17 18 19 16 O 0.000000 17 O 2.634845 0.000000 18 H 4.831646 4.284484 0.000000 19 H 4.830913 4.283769 5.101794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853987 0.5908909 0.5734899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1270726439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125779532354E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.50D-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 -0.000165832 0.000004601 -0.000210649 2 6 -0.000165752 -0.000004499 -0.000210507 3 6 -0.000080025 0.000006755 -0.000085008 4 6 0.000013962 -0.000004197 0.000027737 5 6 0.000013942 0.000004208 0.000027712 6 6 -0.000080110 -0.000006722 -0.000085089 7 6 -0.000249012 -0.000006477 -0.000314890 8 6 -0.000248658 0.000006556 -0.000314499 9 1 -0.000007005 0.000000713 -0.000007985 10 1 0.000009763 0.000000981 0.000008242 11 1 0.000009762 -0.000000982 0.000008240 12 1 -0.000007017 -0.000000710 -0.000007995 13 1 -0.000027706 -0.000000159 -0.000032091 14 1 -0.000027668 0.000000168 -0.000032054 15 16 0.000442539 0.000002227 0.000759132 16 8 0.000636207 -0.000001406 0.000423728 17 8 -0.000025387 -0.000001063 0.000101236 18 1 -0.000021024 -0.000000453 -0.000027655 19 1 -0.000020981 0.000000458 -0.000027606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759132 RMS 0.000181074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006905689 at pt 143 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.99265 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874728 0.744241 -0.929109 2 6 0 -0.874606 -0.743938 -0.929273 3 6 0 -1.932438 -1.416486 -0.155366 4 6 0 -2.868790 -0.729329 0.526289 5 6 0 -2.868898 0.728982 0.526465 6 6 0 -1.932653 1.416444 -0.155029 7 6 0 0.039637 1.471086 -1.593280 8 6 0 0.039895 -1.470487 -1.593580 9 1 0 -1.920287 -2.506629 -0.164363 10 1 0 -3.650186 -1.229329 1.097075 11 1 0 -3.650366 1.228728 1.097376 12 1 0 -1.920666 2.506590 -0.163766 13 1 0 0.836239 1.042807 -2.185750 14 1 0 0.836447 -1.041952 -2.185933 15 16 0 2.053371 0.000249 0.769795 16 8 0 1.784412 -0.000698 2.148357 17 8 0 3.158778 -0.000237 -0.099166 18 1 0 0.048120 2.551118 -1.601700 19 1 0 0.048556 -2.550517 -1.602236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527087 1.473181 0.000000 4 C 2.875043 2.468936 1.346697 0.000000 5 C 2.468936 2.875043 2.438213 1.458311 0.000000 6 C 1.473181 2.527086 2.832930 2.438214 1.346697 7 C 1.343685 2.486579 3.780840 4.218216 3.674726 8 C 2.486579 1.343685 2.441613 3.674726 4.218215 9 H 3.499454 2.187605 1.090248 2.129661 3.441844 10 H 3.962773 3.470668 2.134079 1.089209 2.184259 11 H 3.470668 3.962772 3.393787 2.184259 1.089209 12 H 2.187605 3.499454 3.923103 3.441843 2.129660 13 H 2.143757 2.774559 4.223287 4.921672 4.602460 14 H 2.774565 2.143760 3.454013 4.602463 4.921676 15 S 3.466058 3.466078 4.330096 4.981892 4.981866 16 O 4.134822 4.134560 4.596364 4.981395 4.981592 17 O 4.184761 4.184538 5.284827 6.103634 6.103774 18 H 2.137483 3.487258 4.664372 4.878322 4.044535 19 H 3.487260 2.137483 2.702554 4.044534 4.878322 6 7 8 9 10 6 C 0.000000 7 C 2.441614 0.000000 8 C 3.780839 2.941573 0.000000 9 H 3.923103 4.658897 2.637908 0.000000 10 H 3.393788 5.305190 4.573235 2.493045 0.000000 11 H 2.134079 4.573236 5.305189 4.305583 2.458056 12 H 1.090247 2.637910 4.658896 5.013219 4.305583 13 H 3.454011 1.081212 2.702124 4.927771 6.005626 14 H 4.223292 2.702130 1.081212 3.719086 5.562655 15 S 4.330045 3.435492 3.435504 4.790307 5.843760 16 O 4.596787 4.382948 4.382432 5.035192 5.670060 17 O 5.285146 3.758485 3.757970 5.664199 7.021656 18 H 2.702555 1.080098 4.021622 5.614389 5.937392 19 H 4.664373 4.021623 1.080099 2.438390 4.765765 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 5.562653 3.719087 0.000000 14 H 6.005631 4.927777 2.084759 0.000000 15 S 5.843722 4.790225 3.362080 3.362055 0.000000 16 O 5.670349 5.035873 4.557677 4.557293 1.404555 17 O 7.021859 5.664725 3.291802 3.291350 1.406065 18 H 4.765766 2.438392 1.799235 3.724639 4.018949 19 H 5.937392 5.614389 3.724635 1.799234 4.018982 16 17 18 19 16 O 0.000000 17 O 2.634434 0.000000 18 H 4.856892 4.294556 0.000000 19 H 4.856101 4.293790 5.101634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4777328 0.5890464 0.5706034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8555926626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126569435130E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-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 -0.000158928 0.000004495 -0.000200941 2 6 -0.000158844 -0.000004394 -0.000200790 3 6 -0.000077318 0.000006571 -0.000082206 4 6 0.000012252 -0.000004084 0.000023883 5 6 0.000012230 0.000004096 0.000023855 6 6 -0.000077407 -0.000006539 -0.000082295 7 6 -0.000238083 -0.000006261 -0.000299037 8 6 -0.000237708 0.000006334 -0.000298625 9 1 -0.000006757 0.000000694 -0.000007701 10 1 0.000009250 0.000000954 0.000007509 11 1 0.000009249 -0.000000954 0.000007507 12 1 -0.000006770 -0.000000691 -0.000007712 13 1 -0.000026562 -0.000000117 -0.000030401 14 1 -0.000026522 0.000000125 -0.000030363 15 16 0.000425499 0.000002372 0.000731048 16 8 0.000618354 -0.000001484 0.000403101 17 8 -0.000031826 -0.000001122 0.000095562 18 1 -0.000020077 -0.000000436 -0.000026223 19 1 -0.000020032 0.000000441 -0.000026171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731048 RMS 0.000174042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007302948 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23695 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880151 0.744229 -0.935903 2 6 0 -0.880025 -0.743923 -0.936062 3 6 0 -1.934984 -1.416475 -0.158234 4 6 0 -2.868586 -0.729329 0.527194 5 6 0 -2.868695 0.728983 0.527369 6 6 0 -1.935202 1.416435 -0.157901 7 6 0 0.031692 1.471031 -1.603548 8 6 0 0.031963 -1.470428 -1.603832 9 1 0 -1.923029 -2.506616 -0.167512 10 1 0 -3.647773 -1.229323 1.100987 11 1 0 -3.647954 1.228721 1.101288 12 1 0 -1.923414 2.506579 -0.166919 13 1 0 0.826424 1.042531 -2.198356 14 1 0 0.826647 -1.041673 -2.198521 15 16 0 2.058673 0.000281 0.778935 16 8 0 1.800057 -0.000739 2.159526 17 8 0 3.158387 -0.000267 -0.097247 18 1 0 0.040102 2.551042 -1.612280 19 1 0 0.040556 -2.550437 -1.612793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527070 1.473187 0.000000 4 C 2.875047 2.468948 1.346698 0.000000 5 C 2.468948 2.875046 2.438208 1.458311 0.000000 6 C 1.473187 2.527069 2.832910 2.438209 1.346698 7 C 1.343670 2.486521 3.780799 4.218205 3.674737 8 C 2.486521 1.343670 2.441628 3.674736 4.218204 9 H 3.499430 2.187604 1.090246 2.129658 3.441837 10 H 3.962771 3.470678 2.134083 1.089204 2.184253 11 H 3.470678 3.962770 3.393777 2.184252 1.089204 12 H 2.187604 3.499429 3.923081 3.441837 2.129657 13 H 2.143636 2.774306 4.223054 4.921505 4.602369 14 H 2.774313 2.143639 3.453962 4.602372 4.921509 15 S 3.482931 3.482959 4.339905 4.987342 4.987308 16 O 4.161752 4.161470 4.618101 4.999158 4.999367 17 O 4.191349 4.191111 5.286945 6.102938 6.103086 18 H 2.137504 3.487219 4.664376 4.878385 4.044638 19 H 3.487221 2.137505 2.702660 4.044637 4.878384 6 7 8 9 10 6 C 0.000000 7 C 2.441628 0.000000 8 C 3.780798 2.941459 0.000000 9 H 3.923082 4.658842 2.637934 0.000000 10 H 3.393778 5.305175 4.573252 2.493052 0.000000 11 H 2.134083 4.573253 5.305174 4.305573 2.458044 12 H 1.090245 2.637935 4.658842 5.013195 4.305573 13 H 3.453960 1.081206 2.701776 4.927501 6.005450 14 H 4.223060 2.701782 1.081207 3.719110 5.562589 15 S 4.339837 3.456585 3.456605 4.799401 5.846295 16 O 4.618551 4.410663 4.410104 5.055285 5.684081 17 O 5.287284 3.769600 3.769045 5.666349 7.019270 18 H 2.702661 1.080079 4.021487 5.614369 5.937457 19 H 4.664376 4.021488 1.080080 2.438530 4.765891 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 5.562587 3.719110 0.000000 14 H 6.005454 4.927508 2.084204 0.000000 15 S 5.846243 4.799290 3.386588 3.386561 0.000000 16 O 5.684388 5.056009 4.585577 4.585155 1.404606 17 O 7.019485 5.666907 3.307588 3.307096 1.406082 18 H 4.765893 2.438532 1.799275 3.724235 4.037191 19 H 5.937456 5.614369 3.724231 1.799274 4.037242 16 17 18 19 16 O 0.000000 17 O 2.634025 0.000000 18 H 4.882166 4.304440 0.000000 19 H 4.881312 4.303616 5.101479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702519 0.5871811 0.5677316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5866634074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127326598080E-01 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-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 -0.000151944 0.000004383 -0.000191224 2 6 -0.000151854 -0.000004282 -0.000191062 3 6 -0.000074596 0.000006380 -0.000079378 4 6 0.000010535 -0.000003967 0.000020154 5 6 0.000010512 0.000003982 0.000020122 6 6 -0.000074691 -0.000006349 -0.000079474 7 6 -0.000227027 -0.000006036 -0.000283239 8 6 -0.000226631 0.000006102 -0.000282807 9 1 -0.000006510 0.000000674 -0.000007417 10 1 0.000008732 0.000000925 0.000006795 11 1 0.000008731 -0.000000925 0.000006792 12 1 -0.000006523 -0.000000672 -0.000007428 13 1 -0.000025389 -0.000000078 -0.000028719 14 1 -0.000025346 0.000000086 -0.000028678 15 16 0.000408361 0.000002520 0.000702856 16 8 0.000600180 -0.000001562 0.000382325 17 8 -0.000038344 -0.000001184 0.000089936 18 1 -0.000019124 -0.000000420 -0.000024805 19 1 -0.000019075 0.000000424 -0.000024751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702856 RMS 0.000166986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007755154 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.48126 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885566 0.744217 -0.942651 2 6 0 -0.885435 -0.743908 -0.942805 3 6 0 -1.937550 -1.416465 -0.161128 4 6 0 -2.868430 -0.729329 0.528004 5 6 0 -2.868540 0.728983 0.528178 6 6 0 -1.937771 1.416426 -0.160798 7 6 0 0.023787 1.470976 -1.613703 8 6 0 0.024072 -1.470370 -1.613971 9 1 0 -1.925791 -2.506603 -0.170680 10 1 0 -3.645432 -1.229317 1.104747 11 1 0 -3.645614 1.228715 1.105047 12 1 0 -1.926181 2.506567 -0.170093 13 1 0 0.816661 1.042266 -2.210826 14 1 0 0.816900 -1.041403 -2.210971 15 16 0 2.063970 0.000317 0.788096 16 8 0 1.815908 -0.000783 2.170677 17 8 0 3.157823 -0.000301 -0.095422 18 1 0 0.032130 2.550967 -1.622728 19 1 0 0.032605 -2.550359 -1.623216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473193 0.000000 4 C 2.875050 2.468959 1.346698 0.000000 5 C 2.468959 2.875049 2.438203 1.458312 0.000000 6 C 1.473192 2.527052 2.832891 2.438203 1.346698 7 C 1.343657 2.486464 3.780758 4.218195 3.674747 8 C 2.486464 1.343656 2.441642 3.674746 4.218194 9 H 3.499405 2.187604 1.090243 2.129655 3.441830 10 H 3.962769 3.470688 2.134087 1.089199 2.184246 11 H 3.470688 3.962768 3.393768 2.184245 1.089199 12 H 2.187603 3.499404 3.923059 3.441830 2.129655 13 H 2.143520 2.774063 4.222830 4.921344 4.602282 14 H 2.774070 2.143524 3.453914 4.602285 4.921349 15 S 3.499805 3.499841 4.349766 4.992855 4.992812 16 O 4.188771 4.188468 4.640034 5.017188 5.017411 17 O 4.197748 4.197493 5.288919 6.102119 6.102276 18 H 2.137526 3.487180 4.664379 4.878446 4.044738 19 H 3.487182 2.137527 2.702763 4.044737 4.878445 6 7 8 9 10 6 C 0.000000 7 C 2.441643 0.000000 8 C 3.780758 2.941346 0.000000 9 H 3.923060 4.658788 2.637959 0.000000 10 H 3.393769 5.305160 4.573269 2.493059 0.000000 11 H 2.134087 4.573270 5.305159 4.305563 2.458031 12 H 1.090243 2.637961 4.658788 5.013171 4.305563 13 H 3.453912 1.081202 2.701439 4.927241 6.005280 14 H 4.222837 2.701445 1.081203 3.719133 5.562527 15 S 4.349678 3.477618 3.477648 4.808544 5.848893 16 O 4.640514 4.438390 4.437784 5.075569 5.698398 17 O 5.289278 3.780477 3.779879 5.668363 7.016777 18 H 2.702764 1.080061 4.021355 5.614349 5.937519 19 H 4.664379 4.021356 1.080062 2.438665 4.766014 11 12 13 14 15 11 H 0.000000 12 H 2.493058 0.000000 13 H 5.562525 3.719134 0.000000 14 H 6.005285 4.927248 2.083669 0.000000 15 S 5.848827 4.808402 3.411008 3.410978 0.000000 16 O 5.698724 5.076342 4.613461 4.612998 1.404658 17 O 7.017005 5.668956 3.323088 3.322553 1.406101 18 H 4.766016 2.438668 1.799314 3.723845 4.055399 19 H 5.937517 5.614349 3.723840 1.799312 4.055468 16 17 18 19 16 O 0.000000 17 O 2.633618 0.000000 18 H 4.907465 4.314114 0.000000 19 H 4.906540 4.313229 5.101326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629580 0.5852952 0.5648751 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3203714568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128050925743E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144881 0.000004266 -0.000181492 2 6 -0.000144785 -0.000004165 -0.000181314 3 6 -0.000071861 0.000006181 -0.000076524 4 6 0.000008798 -0.000003847 0.000016543 5 6 0.000008774 0.000003865 0.000016511 6 6 -0.000071965 -0.000006151 -0.000076631 7 6 -0.000215851 -0.000005800 -0.000267496 8 6 -0.000215437 0.000005858 -0.000267050 9 1 -0.000006261 0.000000654 -0.000007130 10 1 0.000008206 0.000000895 0.000006098 11 1 0.000008206 -0.000000895 0.000006095 12 1 -0.000006275 -0.000000651 -0.000007142 13 1 -0.000024188 -0.000000044 -0.000027047 14 1 -0.000024141 0.000000049 -0.000027003 15 16 0.000391173 0.000002675 0.000674548 16 8 0.000581688 -0.000001647 0.000361387 17 8 -0.000044928 -0.000001247 0.000084381 18 1 -0.000018160 -0.000000403 -0.000023395 19 1 -0.000018113 0.000000406 -0.000023340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674548 RMS 0.000159909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008273193 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72556 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890967 0.744204 -0.949351 2 6 0 -0.890832 -0.743894 -0.949499 3 6 0 -1.940137 -1.416455 -0.164049 4 6 0 -2.868327 -0.729328 0.528713 5 6 0 -2.868438 0.728983 0.528886 6 6 0 -1.940362 1.416417 -0.163723 7 6 0 0.015930 1.470922 -1.623737 8 6 0 0.016229 -1.470313 -1.623986 9 1 0 -1.928572 -2.506590 -0.173870 10 1 0 -3.643173 -1.229311 1.108346 11 1 0 -3.643356 1.228708 1.108646 12 1 0 -1.928968 2.506556 -0.173289 13 1 0 0.806961 1.042009 -2.223147 14 1 0 0.807218 -1.041143 -2.223270 15 16 0 2.069263 0.000357 0.797281 16 8 0 1.831978 -0.000832 2.181807 17 8 0 3.157070 -0.000337 -0.093702 18 1 0 0.024210 2.550894 -1.633037 19 1 0 0.024707 -2.550283 -1.633499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527035 1.473198 0.000000 4 C 2.875052 2.468970 1.346699 0.000000 5 C 2.468970 2.875051 2.438197 1.458311 0.000000 6 C 1.473198 2.527034 2.832872 2.438198 1.346699 7 C 1.343644 2.486408 3.780719 4.218185 3.674758 8 C 2.486408 1.343643 2.441656 3.674757 4.218183 9 H 3.499380 2.187603 1.090241 2.129653 3.441824 10 H 3.962766 3.470697 2.134090 1.089193 2.184239 11 H 3.470697 3.962765 3.393758 2.184239 1.089194 12 H 2.187602 3.499379 3.923038 3.441824 2.129653 13 H 2.143410 2.773829 4.222615 4.921190 4.602199 14 H 2.773836 2.143414 3.453869 4.602203 4.921195 15 S 3.516674 3.516719 4.359678 4.998436 4.998382 16 O 4.215882 4.215556 4.662175 5.035503 5.035741 17 O 4.203936 4.203662 5.290733 6.101167 6.101334 18 H 2.137547 3.487141 4.664380 4.878504 4.044835 19 H 3.487143 2.137548 2.702862 4.044834 4.878503 6 7 8 9 10 6 C 0.000000 7 C 2.441657 0.000000 8 C 3.780718 2.941235 0.000000 9 H 3.923038 4.658735 2.637984 0.000000 10 H 3.393759 5.305145 4.573286 2.493066 0.000000 11 H 2.134091 4.573287 5.305144 4.305553 2.458019 12 H 1.090240 2.637986 4.658734 5.013147 4.305553 13 H 3.453867 1.081198 2.701113 4.926990 6.005117 14 H 4.222621 2.701120 1.081199 3.719156 5.562468 15 S 4.359569 3.498581 3.498622 4.817738 5.851560 16 O 4.662687 4.466124 4.465465 5.096054 5.713033 17 O 5.291116 3.791091 3.790446 5.670228 7.014171 18 H 2.702863 1.080044 4.021225 5.614328 5.937578 19 H 4.664381 4.021227 1.080045 2.438796 4.766133 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 H 5.562465 3.719157 0.000000 14 H 6.005122 4.926998 2.083152 0.000000 15 S 5.851479 4.817561 3.435321 3.435289 0.000000 16 O 5.713381 5.096880 4.641314 4.640806 1.404713 17 O 7.014412 5.670858 3.338268 3.337684 1.406121 18 H 4.766135 2.438799 1.799351 3.723467 4.073565 19 H 5.937577 5.614329 3.723462 1.799349 4.073655 16 17 18 19 16 O 0.000000 17 O 2.633214 0.000000 18 H 4.932785 4.323557 0.000000 19 H 4.931784 4.322603 5.101177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558535 0.5833890 0.5620349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0568079207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128742357183E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137756 0.000004131 -0.000171757 2 6 -0.000137659 -0.000004031 -0.000171578 3 6 -0.000069104 0.000005968 -0.000073617 4 6 0.000007018 -0.000003719 0.000013039 5 6 0.000006991 0.000003739 0.000012996 6 6 -0.000069209 -0.000005937 -0.000073726 7 6 -0.000204568 -0.000005553 -0.000251819 8 6 -0.000204128 0.000005603 -0.000251342 9 1 -0.000006013 0.000000631 -0.000006846 10 1 0.000007669 0.000000864 0.000005417 11 1 0.000007668 -0.000000864 0.000005415 12 1 -0.000006028 -0.000000630 -0.000006860 13 1 -0.000022962 -0.000000011 -0.000025386 14 1 -0.000022913 0.000000018 -0.000025343 15 16 0.000374018 0.000002830 0.000646163 16 8 0.000562885 -0.000001735 0.000340295 17 8 -0.000051564 -0.000001309 0.000078901 18 1 -0.000017199 -0.000000386 -0.000022006 19 1 -0.000017145 0.000000388 -0.000021947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646163 RMS 0.000152822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008866672 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96986 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896352 0.744192 -0.955998 2 6 0 -0.896212 -0.743879 -0.956140 3 6 0 -1.942746 -1.416444 -0.166996 4 6 0 -2.868284 -0.729328 0.529316 5 6 0 -2.868397 0.728983 0.529488 6 6 0 -1.942976 1.416408 -0.166675 7 6 0 0.008127 1.470870 -1.633642 8 6 0 0.008443 -1.470257 -1.633870 9 1 0 -1.931374 -2.506578 -0.177081 10 1 0 -3.641005 -1.229305 1.111774 11 1 0 -3.641189 1.228702 1.112073 12 1 0 -1.931778 2.506545 -0.176508 13 1 0 0.797337 1.041760 -2.235303 14 1 0 0.797614 -1.040891 -2.235401 15 16 0 2.074549 0.000401 0.806490 16 8 0 1.848278 -0.000886 2.192915 17 8 0 3.156112 -0.000378 -0.092098 18 1 0 0.016350 2.550823 -1.643203 19 1 0 0.016871 -2.550209 -1.643634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527017 1.473203 0.000000 4 C 2.875054 2.468980 1.346700 0.000000 5 C 2.468980 2.875053 2.438192 1.458311 0.000000 6 C 1.473203 2.527016 2.832853 2.438193 1.346700 7 C 1.343631 2.486353 3.780680 4.218175 3.674768 8 C 2.486353 1.343631 2.441670 3.674767 4.218173 9 H 3.499355 2.187601 1.090239 2.129651 3.441817 10 H 3.962763 3.470705 2.134094 1.089188 2.184232 11 H 3.470705 3.962761 3.393748 2.184231 1.089188 12 H 2.187601 3.499354 3.923016 3.441817 2.129651 13 H 2.143304 2.773603 4.222407 4.921042 4.602120 14 H 2.773611 2.143309 3.453826 4.602124 4.921047 15 S 3.533531 3.533586 4.369644 5.004091 5.004026 16 O 4.243087 4.242736 4.684534 5.054122 5.054377 17 O 4.209889 4.209594 5.292372 6.100071 6.100249 18 H 2.137567 3.487103 4.664381 4.878560 4.044929 19 H 3.487105 2.137568 2.702958 4.044928 4.878558 6 7 8 9 10 6 C 0.000000 7 C 2.441672 0.000000 8 C 3.780679 2.941127 0.000000 9 H 3.923017 4.658682 2.638008 0.000000 10 H 3.393749 5.305131 4.573302 2.493073 0.000000 11 H 2.134094 4.573303 5.305129 4.305543 2.458007 12 H 1.090238 2.638010 4.658682 5.013122 4.305543 13 H 3.453824 1.081195 2.700798 4.926748 6.004960 14 H 4.222414 2.700805 1.081196 3.719179 5.562411 15 S 4.369511 3.519463 3.519515 4.826984 5.854308 16 O 4.685082 4.493858 4.493143 5.116751 5.728011 17 O 5.292781 3.801412 3.800713 5.671928 7.011445 18 H 2.702959 1.080027 4.021099 5.614307 5.937635 19 H 4.664382 4.021100 1.080029 2.438922 4.766247 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 5.562409 3.719180 0.000000 14 H 6.004965 4.926756 2.082652 0.000000 15 S 5.854209 4.826768 3.459509 3.459474 0.000000 16 O 5.728382 5.117636 4.669123 4.668564 1.404768 17 O 7.011702 5.672601 3.353087 3.352451 1.406144 18 H 4.766250 2.438925 1.799387 3.723102 4.091678 19 H 5.937633 5.614308 3.723096 1.799386 4.091792 16 17 18 19 16 O 0.000000 17 O 2.632815 0.000000 18 H 4.958123 4.332743 0.000000 19 H 4.957036 4.331712 5.101032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4489418 0.5814625 0.5592115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7960748376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129400886553E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.58D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.15D-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 -0.000130581 0.000003989 -0.000162031 2 6 -0.000130474 -0.000003889 -0.000161830 3 6 -0.000066341 0.000005740 -0.000070687 4 6 0.000005193 -0.000003585 0.000009642 5 6 0.000005167 0.000003608 0.000009598 6 6 -0.000066454 -0.000005711 -0.000070807 7 6 -0.000193214 -0.000005289 -0.000236238 8 6 -0.000192745 0.000005335 -0.000235739 9 1 -0.000005765 0.000000609 -0.000006557 10 1 0.000007120 0.000000830 0.000004757 11 1 0.000007120 -0.000000829 0.000004754 12 1 -0.000005781 -0.000000606 -0.000006572 13 1 -0.000021717 0.000000018 -0.000023744 14 1 -0.000021666 -0.000000012 -0.000023697 15 16 0.000356935 0.000002998 0.000617706 16 8 0.000543828 -0.000001830 0.000319063 17 8 -0.000058220 -0.000001378 0.000073577 18 1 -0.000016232 -0.000000368 -0.000020628 19 1 -0.000016174 0.000000371 -0.000020565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617706 RMS 0.000145741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009552642 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21416 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901716 0.744180 -0.962585 2 6 0 -0.901570 -0.743864 -0.962720 3 6 0 -1.945381 -1.416434 -0.169973 4 6 0 -2.868310 -0.729327 0.529806 5 6 0 -2.868424 0.728983 0.529976 6 6 0 -1.945615 1.416400 -0.169657 7 6 0 0.000388 1.470818 -1.643407 8 6 0 0.000722 -1.470202 -1.643612 9 1 0 -1.934200 -2.506565 -0.180317 10 1 0 -3.638941 -1.229299 1.115019 11 1 0 -3.639127 1.228695 1.115317 12 1 0 -1.934611 2.506534 -0.179751 13 1 0 0.787804 1.041521 -2.247277 14 1 0 0.788103 -1.040648 -2.247348 15 16 0 2.079827 0.000451 0.815724 16 8 0 1.864825 -0.000947 2.203998 17 8 0 3.154929 -0.000423 -0.090621 18 1 0 0.008556 2.550754 -1.653215 19 1 0 0.009105 -2.550137 -1.653611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526999 1.473207 0.000000 4 C 2.875055 2.468990 1.346701 0.000000 5 C 2.468990 2.875054 2.438186 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438188 1.346702 7 C 1.343620 2.486299 3.780641 4.218166 3.674779 8 C 2.486299 1.343619 2.441684 3.674777 4.218164 9 H 3.499329 2.187600 1.090237 2.129650 3.441811 10 H 3.962759 3.470713 2.134097 1.089183 2.184225 11 H 3.470713 3.962757 3.393738 2.184224 1.089183 12 H 2.187600 3.499328 3.922995 3.441810 2.129649 13 H 2.143204 2.773386 4.222207 4.920900 4.602045 14 H 2.773394 2.143208 3.453785 4.602049 4.920906 15 S 3.550369 3.550436 4.379665 5.009829 5.009751 16 O 4.270388 4.270008 4.707124 5.073068 5.073342 17 O 4.215582 4.215263 5.293821 6.098823 6.099013 18 H 2.137586 3.487065 4.664382 4.878614 4.045020 19 H 3.487067 2.137588 2.703050 4.045019 4.878612 6 7 8 9 10 6 C 0.000000 7 C 2.441686 0.000000 8 C 3.780641 2.941020 0.000000 9 H 3.922996 4.658631 2.638031 0.000000 10 H 3.393739 5.305117 4.573318 2.493080 0.000000 11 H 2.134098 4.573319 5.305115 4.305533 2.457994 12 H 1.090236 2.638033 4.658630 5.013098 4.305533 13 H 3.453783 1.081193 2.700493 4.926514 6.004809 14 H 4.222215 2.700500 1.081194 3.719202 5.562357 15 S 4.379506 3.540251 3.540315 4.836284 5.857147 16 O 4.707713 4.521587 4.520807 5.137671 5.743359 17 O 5.294259 3.811407 3.810650 5.673449 7.008593 18 H 2.703052 1.080011 4.020976 5.614286 5.937689 19 H 4.664382 4.020977 1.080013 2.439043 4.766358 11 12 13 14 15 11 H 0.000000 12 H 2.493079 0.000000 13 H 5.562354 3.719203 0.000000 14 H 6.004814 4.926523 2.082169 0.000000 15 S 5.857028 4.836025 3.483551 3.483511 0.000000 16 O 5.743756 5.138622 4.696867 4.696253 1.404824 17 O 7.008867 5.674169 3.367506 3.366810 1.406167 18 H 4.766361 2.439047 1.799423 3.722749 4.109729 19 H 5.937688 5.614286 3.722743 1.799421 4.109867 16 17 18 19 16 O 0.000000 17 O 2.632421 0.000000 18 H 4.983473 4.341644 0.000000 19 H 4.982290 4.340529 5.100891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4422269 0.5795158 0.5564059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5382837455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130026590062E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.24D-09 Max=5.46D-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 -0.000123382 0.000003843 -0.000152340 2 6 -0.000123271 -0.000003741 -0.000152132 3 6 -0.000063577 0.000005500 -0.000067734 4 6 0.000003320 -0.000003431 0.000006368 5 6 0.000003290 0.000003455 0.000006317 6 6 -0.000063699 -0.000005469 -0.000067864 7 6 -0.000181821 -0.000005017 -0.000220793 8 6 -0.000181317 0.000005057 -0.000220260 9 1 -0.000005516 0.000000584 -0.000006266 10 1 0.000006559 0.000000793 0.000004117 11 1 0.000006559 -0.000000792 0.000004113 12 1 -0.000005535 -0.000000582 -0.000006285 13 1 -0.000020452 0.000000044 -0.000022115 14 1 -0.000020399 -0.000000039 -0.000022068 15 16 0.000340013 0.000003169 0.000589254 16 8 0.000524558 -0.000001931 0.000297707 17 8 -0.000064863 -0.000001445 0.000068444 18 1 -0.000015264 -0.000000350 -0.000019267 19 1 -0.000015201 0.000000351 -0.000019198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589254 RMS 0.000138686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010349573 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45846 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907056 0.744168 -0.969108 2 6 0 -0.906902 -0.743849 -0.969235 3 6 0 -1.948043 -1.416424 -0.172980 4 6 0 -2.868412 -0.729326 0.530175 5 6 0 -2.868528 0.728983 0.530343 6 6 0 -1.948282 1.416391 -0.172670 7 6 0 -0.007278 1.470768 -1.653021 8 6 0 -0.006923 -1.470149 -1.653200 9 1 0 -1.937051 -2.506552 -0.183576 10 1 0 -3.636996 -1.229292 1.118068 11 1 0 -3.637183 1.228689 1.118364 12 1 0 -1.937471 2.506522 -0.183020 13 1 0 0.778376 1.041290 -2.259049 14 1 0 0.778700 -1.040414 -2.259090 15 16 0 2.085098 0.000506 0.824983 16 8 0 1.881634 -0.001014 2.215052 17 8 0 3.153503 -0.000473 -0.089283 18 1 0 0.000838 2.550687 -1.663063 19 1 0 0.001419 -2.550067 -1.663421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526980 1.473212 0.000000 4 C 2.875057 2.468999 1.346703 0.000000 5 C 2.468999 2.875055 2.438181 1.458309 0.000000 6 C 1.473211 2.526980 2.832815 2.438182 1.346703 7 C 1.343609 2.486246 3.780604 4.218156 3.674789 8 C 2.486246 1.343608 2.441697 3.674787 4.218154 9 H 3.499304 2.187598 1.090235 2.129649 3.441804 10 H 3.962754 3.470720 2.134101 1.089177 2.184217 11 H 3.470720 3.962753 3.393728 2.184216 1.089177 12 H 2.187598 3.499303 3.922973 3.441804 2.129648 13 H 2.143108 2.773176 4.222014 4.920764 4.601973 14 H 2.773185 2.143113 3.453747 4.601977 4.920769 15 S 3.567180 3.567260 4.389743 5.015658 5.015565 16 O 4.297786 4.297373 4.729958 5.092365 5.092660 17 O 4.220986 4.220642 5.295063 6.097410 6.097614 18 H 2.137606 3.487028 4.664382 4.878665 4.045108 19 H 3.487030 2.137607 2.703139 4.045106 4.878664 6 7 8 9 10 6 C 0.000000 7 C 2.441699 0.000000 8 C 3.780603 2.940917 0.000000 9 H 3.922974 4.658580 2.638053 0.000000 10 H 3.393729 5.305102 4.573333 2.493087 0.000000 11 H 2.134101 4.573335 5.305100 4.305522 2.457981 12 H 1.090234 2.638055 4.658579 5.013074 4.305523 13 H 3.453744 1.081192 2.700199 4.926288 6.004663 14 H 4.222022 2.700207 1.081193 3.719223 5.562305 15 S 4.389555 3.560928 3.561006 4.845638 5.860090 16 O 4.730594 4.549299 4.548448 5.158826 5.759108 17 O 5.295533 3.821043 3.820220 5.674775 7.005610 18 H 2.703141 1.079996 4.020856 5.614264 5.937741 19 H 4.664382 4.020858 1.079998 2.439160 4.766465 11 12 13 14 15 11 H 0.000000 12 H 2.493086 0.000000 13 H 5.562302 3.719224 0.000000 14 H 6.004669 4.926298 2.081704 0.000000 15 S 5.859949 4.845333 3.507422 3.507377 0.000000 16 O 5.759535 5.159851 4.724527 4.723851 1.404881 17 O 7.005903 5.675547 3.381477 3.380715 1.406191 18 H 4.766468 2.439164 1.799457 3.722408 4.127703 19 H 5.937740 5.614265 3.722402 1.799455 4.127867 16 17 18 19 16 O 0.000000 17 O 2.632035 0.000000 18 H 5.008827 4.350230 0.000000 19 H 5.007537 4.349020 5.100754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4357136 0.5775490 0.5536187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2835604152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130619642254E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.09D-09 Max=5.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116189 0.000003680 -0.000142703 2 6 -0.000116066 -0.000003573 -0.000142473 3 6 -0.000060819 0.000005241 -0.000064768 4 6 0.000001389 -0.000003275 0.000003209 5 6 0.000001358 0.000003302 0.000003155 6 6 -0.000060955 -0.000005213 -0.000064915 7 6 -0.000170423 -0.000004727 -0.000205520 8 6 -0.000169887 0.000004759 -0.000204959 9 1 -0.000005268 0.000000556 -0.000005975 10 1 0.000005988 0.000000755 0.000003504 11 1 0.000005988 -0.000000753 0.000003500 12 1 -0.000005286 -0.000000555 -0.000005991 13 1 -0.000019175 0.000000065 -0.000020513 14 1 -0.000019119 -0.000000059 -0.000020463 15 16 0.000323355 0.000003353 0.000560886 16 8 0.000505115 -0.000002039 0.000276251 17 8 -0.000071472 -0.000001518 0.000063559 18 1 -0.000014303 -0.000000331 -0.000017930 19 1 -0.000014233 0.000000332 -0.000017854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560886 RMS 0.000131683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011282184 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.70276 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912365 0.744155 -0.975559 2 6 0 -0.912203 -0.743834 -0.975676 3 6 0 -1.950735 -1.416414 -0.176017 4 6 0 -2.868601 -0.729325 0.530413 5 6 0 -2.868719 0.728983 0.530579 6 6 0 -1.950981 1.416383 -0.175714 7 6 0 -0.014861 1.470720 -1.662470 8 6 0 -0.014481 -1.470097 -1.662620 9 1 0 -1.939930 -2.506539 -0.186860 10 1 0 -3.635186 -1.229286 1.120905 11 1 0 -3.635375 1.228683 1.121199 12 1 0 -1.940361 2.506511 -0.186316 13 1 0 0.769072 1.041067 -2.270600 14 1 0 0.769423 -1.040188 -2.270607 15 16 0 2.090359 0.000568 0.834266 16 8 0 1.898723 -0.001090 2.226072 17 8 0 3.151813 -0.000528 -0.088098 18 1 0 -0.006793 2.550623 -1.672734 19 1 0 -0.006176 -2.549999 -1.673049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526962 1.473216 0.000000 4 C 2.875057 2.469009 1.346704 0.000000 5 C 2.469008 2.875056 2.438175 1.458308 0.000000 6 C 1.473216 2.526961 2.832796 2.438177 1.346704 7 C 1.343599 2.486194 3.780568 4.218148 3.674799 8 C 2.486195 1.343598 2.441710 3.674797 4.218145 9 H 3.499278 2.187597 1.090233 2.129648 3.441797 10 H 3.962750 3.470727 2.134104 1.089171 2.184210 11 H 3.470727 3.962748 3.393717 2.184209 1.089171 12 H 2.187596 3.499277 3.922952 3.441797 2.129647 13 H 2.143016 2.772975 4.221829 4.920632 4.601904 14 H 2.772984 2.143021 3.453710 4.601909 4.920638 15 S 3.583956 3.584049 4.399880 5.021588 5.021481 16 O 4.325280 4.324831 4.753051 5.112041 5.112358 17 O 4.226072 4.225699 5.296079 6.095825 6.096044 18 H 2.137625 3.486991 4.664381 4.878715 4.045193 19 H 3.486993 2.137626 2.703226 4.045191 4.878714 6 7 8 9 10 6 C 0.000000 7 C 2.441712 0.000000 8 C 3.780567 2.940818 0.000000 9 H 3.922953 4.658531 2.638073 0.000000 10 H 3.393719 5.305088 4.573347 2.493094 0.000000 11 H 2.134104 4.573349 5.305086 4.305512 2.457969 12 H 1.090232 2.638076 4.658530 5.013050 4.305513 13 H 3.453707 1.081191 2.699915 4.926070 6.004522 14 H 4.221837 2.699924 1.081192 3.719244 5.562256 15 S 4.399661 3.581478 3.581571 4.855050 5.863153 16 O 4.753738 4.576985 4.576053 5.180229 5.775292 17 O 5.296586 3.830280 3.829383 5.675887 7.002492 18 H 2.703227 1.079981 4.020740 5.614243 5.937791 19 H 4.664382 4.020742 1.079984 2.439272 4.766568 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 H 5.562252 3.719246 0.000000 14 H 6.004529 4.926080 2.081255 0.000000 15 S 5.862988 4.854692 3.531095 3.531045 0.000000 16 O 5.775753 5.181336 4.752080 4.751333 1.404938 17 O 7.002806 5.676718 3.394951 3.394115 1.406216 18 H 4.766571 2.439277 1.799491 3.722081 4.145585 19 H 5.937789 5.614244 3.722074 1.799488 4.145778 16 17 18 19 16 O 0.000000 17 O 2.631658 0.000000 18 H 5.034175 4.358467 0.000000 19 H 5.032765 4.357151 5.100622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294078 0.5755618 0.5508509 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0320447303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131180329267E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.44D-08 Max=2.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.90D-09 Max=6.12D-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 -0.000109036 0.000003506 -0.000133157 2 6 -0.000108919 -0.000003393 -0.000132930 3 6 -0.000058071 0.000004961 -0.000061796 4 6 -0.000000594 -0.000003088 0.000000192 5 6 -0.000000623 0.000003119 0.000000125 6 6 -0.000058214 -0.000004935 -0.000061950 7 6 -0.000159063 -0.000004425 -0.000190466 8 6 -0.000158479 0.000004450 -0.000189854 9 1 -0.000005026 0.000000529 -0.000005686 10 1 0.000005405 0.000000713 0.000002912 11 1 0.000005401 -0.000000711 0.000002906 12 1 -0.000005047 -0.000000529 -0.000005707 13 1 -0.000017893 0.000000082 -0.000018946 14 1 -0.000017829 -0.000000076 -0.000018892 15 16 0.000307036 0.000003546 0.000532678 16 8 0.000485575 -0.000002154 0.000254716 17 8 -0.000078011 -0.000001595 0.000058993 18 1 -0.000013343 -0.000000310 -0.000016606 19 1 -0.000013270 0.000000310 -0.000016529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532678 RMS 0.000124756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012377715 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94706 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917638 0.744143 -0.981929 2 6 0 -0.917468 -0.743819 -0.982035 3 6 0 -1.953461 -1.416403 -0.179087 4 6 0 -2.868889 -0.729324 0.530510 5 6 0 -2.869010 0.728982 0.530673 6 6 0 -1.953714 1.416374 -0.178792 7 6 0 -0.022347 1.470674 -1.671738 8 6 0 -0.021940 -1.470048 -1.671855 9 1 0 -1.942840 -2.506526 -0.190171 10 1 0 -3.633529 -1.229280 1.123512 11 1 0 -3.633721 1.228676 1.123804 12 1 0 -1.943282 2.506500 -0.189639 13 1 0 0.759910 1.040853 -2.281904 14 1 0 0.760294 -1.039970 -2.281872 15 16 0 2.095610 0.000638 0.843574 16 8 0 1.916108 -0.001175 2.237054 17 8 0 3.149837 -0.000590 -0.087080 18 1 0 -0.014325 2.550561 -1.682214 19 1 0 -0.013667 -2.549933 -1.682479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526944 1.473220 0.000000 4 C 2.875058 2.469018 1.346705 0.000000 5 C 2.469017 2.875056 2.438169 1.458307 0.000000 6 C 1.473219 2.526943 2.832777 2.438171 1.346705 7 C 1.343589 2.486145 3.780533 4.218139 3.674808 8 C 2.486145 1.343588 2.441722 3.674807 4.218136 9 H 3.499253 2.187595 1.090231 2.129647 3.441791 10 H 3.962744 3.470733 2.134106 1.089165 2.184202 11 H 3.470733 3.962743 3.393707 2.184201 1.089166 12 H 2.187594 3.499251 3.922930 3.441790 2.129646 13 H 2.142928 2.772780 4.221650 4.920506 4.601838 14 H 2.772791 2.142934 3.453675 4.601843 4.920513 15 S 3.600684 3.600792 4.410081 5.027634 5.027509 16 O 4.352869 4.352380 4.776418 5.132124 5.132467 17 O 4.230808 4.230402 5.296852 6.094057 6.094294 18 H 2.137643 3.486956 4.664380 4.878763 4.045274 19 H 3.486958 2.137645 2.703309 4.045273 4.878761 6 7 8 9 10 6 C 0.000000 7 C 2.441724 0.000000 8 C 3.780532 2.940722 0.000000 9 H 3.922932 4.658482 2.638092 0.000000 10 H 3.393709 5.305074 4.573360 2.493101 0.000000 11 H 2.134107 4.573363 5.305072 4.305502 2.457956 12 H 1.090230 2.638095 4.658481 5.013026 4.305502 13 H 3.453672 1.081191 2.699643 4.925860 6.004387 14 H 4.221659 2.699653 1.081192 3.719264 5.562208 15 S 4.409826 3.601881 3.601987 4.864522 5.866353 16 O 4.777163 4.604629 4.603606 5.201892 5.791951 17 O 5.297399 3.839077 3.838096 5.676768 6.999234 18 H 2.703310 1.079967 4.020629 5.614222 5.937839 19 H 4.664381 4.020632 1.079970 2.439380 4.766667 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 H 5.562204 3.719266 0.000000 14 H 6.004394 4.925871 2.080823 0.000000 15 S 5.866161 4.864106 3.554539 3.554482 0.000000 16 O 5.792449 5.203092 4.779497 4.778670 1.404995 17 O 6.999572 5.677665 3.407874 3.406954 1.406241 18 H 4.766670 2.439384 1.799523 3.721765 4.163357 19 H 5.937837 5.614223 3.721758 1.799521 4.163581 16 17 18 19 16 O 0.000000 17 O 2.631290 0.000000 18 H 5.059505 4.366320 0.000000 19 H 5.057959 4.364883 5.100494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4233168 0.5735542 0.5481033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7838972768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000373 0.000000 -0.000463 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131709056154E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.20D-09 Max=5.50D-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 -0.000101930 0.000003312 -0.000123743 2 6 -0.000101794 -0.000003194 -0.000123480 3 6 -0.000055392 0.000004665 -0.000058839 4 6 -0.000002603 -0.000002913 -0.000002689 5 6 -0.000002638 0.000002946 -0.000002760 6 6 -0.000055547 -0.000004637 -0.000059007 7 6 -0.000147794 -0.000004116 -0.000175687 8 6 -0.000147172 0.000004134 -0.000175043 9 1 -0.000004784 0.000000497 -0.000005394 10 1 0.000004809 0.000000668 0.000002347 11 1 0.000004807 -0.000000666 0.000002343 12 1 -0.000004806 -0.000000497 -0.000005415 13 1 -0.000016608 0.000000099 -0.000017406 14 1 -0.000016539 -0.000000094 -0.000017349 15 16 0.000291117 0.000003744 0.000504667 16 8 0.000466001 -0.000002272 0.000233177 17 8 -0.000084420 -0.000001676 0.000054818 18 1 -0.000012392 -0.000000290 -0.000015311 19 1 -0.000012315 0.000000288 -0.000015228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504667 RMS 0.000117933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013660515 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.19136 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922870 0.744131 -0.988209 2 6 0 -0.922690 -0.743804 -0.988304 3 6 0 -1.956224 -1.416393 -0.182190 4 6 0 -2.869290 -0.729323 0.530456 5 6 0 -2.869413 0.728982 0.530616 6 6 0 -1.956486 1.416366 -0.181905 7 6 0 -0.029723 1.470631 -1.680808 8 6 0 -0.029285 -1.470000 -1.680887 9 1 0 -1.945784 -2.506513 -0.193509 10 1 0 -3.632048 -1.229273 1.125870 11 1 0 -3.632243 1.228670 1.126160 12 1 0 -1.946240 2.506489 -0.192992 13 1 0 0.750913 1.040648 -2.292934 14 1 0 0.751333 -1.039761 -2.292858 15 16 0 2.100851 0.000716 0.852903 16 8 0 1.933811 -0.001270 2.247989 17 8 0 3.147552 -0.000660 -0.086245 18 1 0 -0.021746 2.550502 -1.691486 19 1 0 -0.021042 -2.549871 -1.691695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526925 1.473223 0.000000 4 C 2.875058 2.469026 1.346706 0.000000 5 C 2.469026 2.875056 2.438163 1.458305 0.000000 6 C 1.473223 2.526925 2.832759 2.438165 1.346707 7 C 1.343580 2.486096 3.780498 4.218131 3.674817 8 C 2.486097 1.343579 2.441733 3.674815 4.218127 9 H 3.499227 2.187593 1.090229 2.129646 3.441784 10 H 3.962739 3.470739 2.134109 1.089159 2.184194 11 H 3.470739 3.962737 3.393696 2.184192 1.089160 12 H 2.187592 3.499225 3.922909 3.441784 2.129645 13 H 2.142843 2.772594 4.221478 4.920386 4.601775 14 H 2.772605 2.142850 3.453641 4.601780 4.920392 15 S 3.617354 3.617478 4.420347 5.033808 5.033663 16 O 4.380551 4.380016 4.800075 5.152646 5.153019 17 O 4.235161 4.234719 5.297361 6.092097 6.092353 18 H 2.137662 3.486921 4.664379 4.878810 4.045353 19 H 3.486924 2.137663 2.703388 4.045351 4.878807 6 7 8 9 10 6 C 0.000000 7 C 2.441735 0.000000 8 C 3.780497 2.940631 0.000000 9 H 3.922910 4.658435 2.638109 0.000000 10 H 3.393698 5.305061 4.573373 2.493108 0.000000 11 H 2.134109 4.573375 5.305058 4.305492 2.457943 12 H 1.090227 2.638112 4.658434 5.013002 4.305492 13 H 3.453638 1.081192 2.699382 4.925658 6.004257 14 H 4.221488 2.699392 1.081193 3.719283 5.562162 15 S 4.420053 3.622111 3.622233 4.874056 5.869711 16 O 4.800884 4.632214 4.631088 5.223831 5.809125 17 O 5.297954 3.847389 3.846315 5.677400 6.995833 18 H 2.703390 1.079953 4.020523 5.614201 5.937885 19 H 4.664380 4.020525 1.079956 2.439482 4.766762 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 H 5.562158 3.719285 0.000000 14 H 6.004265 4.925670 2.080409 0.000000 15 S 5.869489 4.873575 3.577720 3.577653 0.000000 16 O 5.809665 5.225135 4.806747 4.805831 1.405052 17 O 6.996198 5.678371 3.420187 3.419172 1.406266 18 H 4.766766 2.439487 1.799555 3.721463 4.180997 19 H 5.937882 5.614202 3.721454 1.799553 4.181256 16 17 18 19 16 O 0.000000 17 O 2.630934 0.000000 18 H 5.084801 4.373748 0.000000 19 H 5.083101 4.372177 5.100372 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174487 0.5715260 0.5453772 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5392952782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132206349653E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-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 -0.000094926 0.000003102 -0.000114481 2 6 -0.000094789 -0.000002986 -0.000114203 3 6 -0.000052743 0.000004347 -0.000055895 4 6 -0.000004662 -0.000002712 -0.000005425 5 6 -0.000004701 0.000002749 -0.000005500 6 6 -0.000052914 -0.000004318 -0.000056075 7 6 -0.000136652 -0.000003791 -0.000161217 8 6 -0.000135980 0.000003806 -0.000160531 9 1 -0.000004548 0.000000465 -0.000005106 10 1 0.000004206 0.000000621 0.000001816 11 1 0.000004204 -0.000000618 0.000001808 12 1 -0.000004572 -0.000000463 -0.000005129 13 1 -0.000015323 0.000000108 -0.000015912 14 1 -0.000015251 -0.000000106 -0.000015848 15 16 0.000275715 0.000003958 0.000476974 16 8 0.000446448 -0.000002403 0.000211639 17 8 -0.000090684 -0.000001760 0.000051091 18 1 -0.000011455 -0.000000266 -0.000014046 19 1 -0.000011373 0.000000267 -0.000013959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476974 RMS 0.000111243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015174178 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43566 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.928054 0.744120 -0.994389 2 6 0 -0.927862 -0.743789 -0.994469 3 6 0 -1.959030 -1.416382 -0.185328 4 6 0 -2.869819 -0.729321 0.530237 5 6 0 -2.869945 0.728982 0.530394 6 6 0 -1.959302 1.416357 -0.185054 7 6 0 -0.036974 1.470589 -1.689659 8 6 0 -0.036500 -1.469955 -1.689695 9 1 0 -1.948766 -2.506500 -0.196874 10 1 0 -3.630766 -1.229266 1.127957 11 1 0 -3.630964 1.228663 1.128244 12 1 0 -1.949238 2.506477 -0.196374 13 1 0 0.742104 1.040451 -2.303660 14 1 0 0.742566 -1.039560 -2.303534 15 16 0 2.106080 0.000805 0.862252 16 8 0 1.951852 -0.001378 2.258867 17 8 0 3.144933 -0.000738 -0.085607 18 1 0 -0.029039 2.550445 -1.700529 19 1 0 -0.028282 -2.549810 -1.700674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526907 1.473227 0.000000 4 C 2.875059 2.469035 1.346708 0.000000 5 C 2.469035 2.875056 2.438157 1.458303 0.000000 6 C 1.473227 2.526906 2.832740 2.438159 1.346708 7 C 1.343571 2.486050 3.780465 4.218123 3.674826 8 C 2.486050 1.343570 2.441743 3.674824 4.218119 9 H 3.499201 2.187590 1.090227 2.129646 3.441777 10 H 3.962733 3.470745 2.134111 1.089153 2.184185 11 H 3.470745 3.962731 3.393685 2.184184 1.089153 12 H 2.187589 3.499200 3.922887 3.441777 2.129644 13 H 2.142763 2.772414 4.221313 4.920270 4.601715 14 H 2.772426 2.142770 3.453609 4.601721 4.920277 15 S 3.633951 3.634094 4.430684 5.040127 5.039960 16 O 4.408322 4.407735 4.824036 5.173641 5.174048 17 O 4.239095 4.238610 5.297588 6.089937 6.090214 18 H 2.137680 3.486888 4.664378 4.878854 4.045429 19 H 3.486891 2.137682 2.703465 4.045427 4.878852 6 7 8 9 10 6 C 0.000000 7 C 2.441746 0.000000 8 C 3.780464 2.940544 0.000000 9 H 3.922889 4.658390 2.638125 0.000000 10 H 3.393687 5.305047 4.573384 2.493116 0.000000 11 H 2.134112 4.573387 5.305043 4.305481 2.457930 12 H 1.090225 2.638128 4.658389 5.012977 4.305481 13 H 3.453606 1.081193 2.699132 4.925463 6.004132 14 H 4.221324 2.699144 1.081195 3.719301 5.562118 15 S 4.430346 3.642142 3.642281 4.883656 5.873250 16 O 4.824919 4.659718 4.658476 5.246057 5.826859 17 O 5.298232 3.855168 3.853987 5.677763 6.992289 18 H 2.703467 1.079940 4.020422 5.614181 5.937928 19 H 4.664379 4.020424 1.079943 2.439580 4.766852 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 H 5.562114 3.719302 0.000000 14 H 6.004140 4.925476 2.080011 0.000000 15 S 5.872994 4.883102 3.600596 3.600518 0.000000 16 O 5.827447 5.247480 4.833793 4.832774 1.405107 17 O 6.992684 5.678818 3.431825 3.430703 1.406291 18 H 4.766857 2.439586 1.799587 3.721173 4.198482 19 H 5.937925 5.614182 3.721164 1.799584 4.198777 16 17 18 19 16 O 0.000000 17 O 2.630590 0.000000 18 H 5.110044 4.380709 0.000000 19 H 5.108171 4.378985 5.100256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4118133 0.5694767 0.5426735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2984438739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132672859250E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.69D-09 Max=5.73D-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 -0.000088066 0.000002878 -0.000105410 2 6 -0.000087913 -0.000002752 -0.000105108 3 6 -0.000050155 0.000004006 -0.000052989 4 6 -0.000006759 -0.000002492 -0.000008001 5 6 -0.000006799 0.000002533 -0.000008083 6 6 -0.000050338 -0.000003978 -0.000053187 7 6 -0.000125673 -0.000003457 -0.000147107 8 6 -0.000124955 0.000003464 -0.000146376 9 1 -0.000004317 0.000000430 -0.000004821 10 1 0.000003595 0.000000569 0.000001315 11 1 0.000003593 -0.000000566 0.000001308 12 1 -0.000004343 -0.000000428 -0.000004845 13 1 -0.000014046 0.000000114 -0.000014460 14 1 -0.000013968 -0.000000111 -0.000014393 15 16 0.000260906 0.000004181 0.000449674 16 8 0.000426986 -0.000002542 0.000190138 17 8 -0.000096766 -0.000001847 0.000047880 18 1 -0.000010537 -0.000000244 -0.000012815 19 1 -0.000010448 0.000000243 -0.000012721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449674 RMS 0.000104714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.016963451 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.67995 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933183 0.744108 -1.000455 2 6 0 -0.932977 -0.743774 -1.000519 3 6 0 -1.961884 -1.416371 -0.188502 4 6 0 -2.870493 -0.729320 0.529840 5 6 0 -2.870623 0.728981 0.529992 6 6 0 -1.962167 1.416349 -0.188240 7 6 0 -0.044081 1.470551 -1.698267 8 6 0 -0.043567 -1.469912 -1.698253 9 1 0 -1.951792 -2.506486 -0.200267 10 1 0 -3.629710 -1.229259 1.129749 11 1 0 -3.629911 1.228657 1.130031 12 1 0 -1.952281 2.506466 -0.199788 13 1 0 0.733512 1.040262 -2.314046 14 1 0 0.734022 -1.039368 -2.313863 15 16 0 2.111297 0.000905 0.871615 16 8 0 1.970251 -0.001500 2.269678 17 8 0 3.141956 -0.000825 -0.085183 18 1 0 -0.036188 2.550392 -1.709321 19 1 0 -0.035370 -2.549753 -1.709393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526889 1.473231 0.000000 4 C 2.875059 2.469043 1.346709 0.000000 5 C 2.469043 2.875056 2.438151 1.458301 0.000000 6 C 1.473230 2.526888 2.832721 2.438153 1.346709 7 C 1.343563 2.486006 3.780433 4.218115 3.674834 8 C 2.486006 1.343562 2.441753 3.674832 4.218111 9 H 3.499176 2.187588 1.090225 2.129645 3.441770 10 H 3.962727 3.470750 2.134113 1.089147 2.184176 11 H 3.470750 3.962725 3.393674 2.184175 1.089147 12 H 2.187587 3.499174 3.922866 3.441770 2.129644 13 H 2.142686 2.772242 4.221155 4.920159 4.601657 14 H 2.772256 2.142693 3.453578 4.601664 4.920167 15 S 3.650460 3.650622 4.441095 5.046610 5.046418 16 O 4.436173 4.435527 4.848319 5.195148 5.195592 17 O 4.242571 4.242039 5.297511 6.087569 6.087871 18 H 2.137697 3.486856 4.664376 4.878897 4.045502 19 H 3.486859 2.137700 2.703538 4.045499 4.878894 6 7 8 9 10 6 C 0.000000 7 C 2.441755 0.000000 8 C 3.780432 2.940463 0.000000 9 H 3.922867 4.658346 2.638138 0.000000 10 H 3.393676 5.305033 4.573394 2.493123 0.000000 11 H 2.134114 4.573397 5.305029 4.305470 2.457916 12 H 1.090223 2.638141 4.658345 5.012953 4.305471 13 H 3.453575 1.081196 2.698894 4.925276 6.004012 14 H 4.221167 2.698906 1.081198 3.719317 5.562075 15 S 4.440708 3.661941 3.662099 4.893326 5.876997 16 O 4.849285 4.687116 4.685742 5.268587 5.845202 17 O 5.298214 3.862360 3.861058 5.677838 6.988603 18 H 2.703541 1.079926 4.020326 5.614160 5.937969 19 H 4.664377 4.020329 1.079930 2.439673 4.766939 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 H 5.562071 3.719319 0.000000 14 H 6.004021 4.925290 2.079630 0.000000 15 S 5.876702 4.892690 3.623120 3.623028 0.000000 16 O 5.845845 5.270144 4.860589 4.859453 1.405162 17 O 6.989031 5.678988 3.442716 3.441473 1.406315 18 H 4.766944 2.439679 1.799618 3.720896 4.215781 19 H 5.937966 5.614162 3.720886 1.799615 4.216117 16 17 18 19 16 O 0.000000 17 O 2.630259 0.000000 18 H 5.135211 4.387156 0.000000 19 H 5.133139 4.385259 5.100145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4064223 0.5674061 0.5399936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0615764665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133109354331E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.75D-09 Max=5.80D-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 -0.000081356 0.000002637 -0.000096555 2 6 -0.000081195 -0.000002504 -0.000096231 3 6 -0.000047642 0.000003645 -0.000050126 4 6 -0.000008880 -0.000002264 -0.000010415 5 6 -0.000008925 0.000002308 -0.000010507 6 6 -0.000047840 -0.000003616 -0.000050340 7 6 -0.000114915 -0.000003113 -0.000133404 8 6 -0.000114141 0.000003113 -0.000132620 9 1 -0.000004096 0.000000392 -0.000004543 10 1 0.000002979 0.000000515 0.000000848 11 1 0.000002976 -0.000000511 0.000000840 12 1 -0.000004124 -0.000000391 -0.000004569 13 1 -0.000012781 0.000000115 -0.000013057 14 1 -0.000012696 -0.000000111 -0.000012986 15 16 0.000246769 0.000004423 0.000422851 16 8 0.000407679 -0.000002695 0.000168702 17 8 -0.000102635 -0.000001941 0.000045251 18 1 -0.000009637 -0.000000220 -0.000011619 19 1 -0.000009541 0.000000218 -0.000011519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422851 RMS 0.000098377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019086866 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.92425 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938248 0.744097 -1.006393 2 6 0 -0.938027 -0.743759 -1.006439 3 6 0 -1.964792 -1.416360 -0.191713 4 6 0 -2.871333 -0.729318 0.529249 5 6 0 -2.871468 0.728981 0.529396 6 6 0 -1.965088 1.416341 -0.191466 7 6 0 -0.051026 1.470515 -1.706604 8 6 0 -0.050464 -1.469871 -1.706534 9 1 0 -1.954867 -2.506472 -0.203690 10 1 0 -3.628912 -1.229252 1.131217 11 1 0 -3.629118 1.228651 1.131495 12 1 0 -1.955377 2.506455 -0.203234 13 1 0 0.725169 1.040082 -2.324052 14 1 0 0.725733 -1.039184 -2.323804 15 16 0 2.116502 0.001019 0.880988 16 8 0 1.989031 -0.001640 2.280407 17 8 0 3.138594 -0.000924 -0.084990 18 1 0 -0.043173 2.550341 -1.717835 19 1 0 -0.042285 -2.549699 -1.717822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526871 1.473234 0.000000 4 C 2.875059 2.469052 1.346710 0.000000 5 C 2.469052 2.875056 2.438145 1.458299 0.000000 6 C 1.473234 2.526869 2.832701 2.438147 1.346711 7 C 1.343555 2.485963 3.780403 4.218108 3.674841 8 C 2.485963 1.343554 2.441761 3.674839 4.218103 9 H 3.499150 2.187585 1.090223 2.129645 3.441763 10 H 3.962721 3.470755 2.134115 1.089140 2.184167 11 H 3.470755 3.962718 3.393662 2.184166 1.089140 12 H 2.187584 3.499148 3.922844 3.441763 2.129644 13 H 2.142612 2.772077 4.221003 4.920053 4.601602 14 H 2.772092 2.142620 3.453549 4.601609 4.920062 15 S 3.666861 3.667046 4.451586 5.053277 5.053057 16 O 4.464095 4.463381 4.872939 5.217203 5.217691 17 O 4.245549 4.244963 5.297113 6.084987 6.085317 18 H 2.137715 3.486825 4.664375 4.878938 4.045571 19 H 3.486828 2.137717 2.703609 4.045569 4.878935 6 7 8 9 10 6 C 0.000000 7 C 2.441764 0.000000 8 C 3.780401 2.940386 0.000000 9 H 3.922846 4.658303 2.638149 0.000000 10 H 3.393665 5.305020 4.573403 2.493130 0.000000 11 H 2.134116 4.573406 5.305015 4.305459 2.457903 12 H 1.090221 2.638152 4.658302 5.012928 4.305460 13 H 3.453545 1.081200 2.698667 4.925096 6.003897 14 H 4.221017 2.698680 1.081202 3.719332 5.562034 15 S 4.451143 3.681471 3.681648 4.903069 5.880983 16 O 4.874001 4.714375 4.712849 5.291433 5.864209 17 O 5.297882 3.868907 3.867467 5.677606 6.984775 18 H 2.703611 1.079913 4.020235 5.614140 5.938008 19 H 4.664376 4.020239 1.079917 2.439761 4.767022 11 12 13 14 15 11 H 0.000000 12 H 2.493129 0.000000 13 H 5.562030 3.719334 0.000000 14 H 6.003906 4.925111 2.079266 0.000000 15 S 5.880644 4.902341 3.645236 3.645127 0.000000 16 O 5.864913 5.293144 4.887083 4.885814 1.405215 17 O 6.985243 5.678863 3.452784 3.451401 1.406339 18 H 4.767027 2.439768 1.799648 3.720632 4.232863 19 H 5.938005 5.614142 3.720621 1.799645 4.233242 16 17 18 19 16 O 0.000000 17 O 2.629943 0.000000 18 H 5.160272 4.393038 0.000000 19 H 5.157973 4.390943 5.100040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012891 0.5653137 0.5373390 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8289603210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000367 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133516720535E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.85D-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 -0.000074837 0.000002376 -0.000087949 2 6 -0.000074668 -0.000002235 -0.000087600 3 6 -0.000045212 0.000003263 -0.000047321 4 6 -0.000011027 -0.000002019 -0.000012666 5 6 -0.000011074 0.000002069 -0.000012767 6 6 -0.000045433 -0.000003233 -0.000047553 7 6 -0.000104411 -0.000002759 -0.000120141 8 6 -0.000103575 0.000002754 -0.000119303 9 1 -0.000003881 0.000000353 -0.000004269 10 1 0.000002360 0.000000458 0.000000416 11 1 0.000002357 -0.000000454 0.000000407 12 1 -0.000003912 -0.000000352 -0.000004297 13 1 -0.000011532 0.000000110 -0.000011709 14 1 -0.000011440 -0.000000108 -0.000011631 15 16 0.000233394 0.000004681 0.000396589 16 8 0.000388580 -0.000002861 0.000147354 17 8 -0.000108269 -0.000002041 0.000043258 18 1 -0.000008760 -0.000000195 -0.000010462 19 1 -0.000008658 0.000000192 -0.000010354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396589 RMS 0.000092261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021609878 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16854 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943240 0.744087 -1.012187 2 6 0 -0.943002 -0.743744 -1.012212 3 6 0 -1.967762 -1.416349 -0.194963 4 6 0 -2.872361 -0.729315 0.528445 5 6 0 -2.872501 0.728981 0.528586 6 6 0 -1.968073 1.416333 -0.194733 7 6 0 -0.057785 1.470482 -1.714639 8 6 0 -0.057169 -1.469833 -1.714503 9 1 0 -1.957998 -2.506458 -0.207144 10 1 0 -3.628406 -1.229244 1.132330 11 1 0 -3.628618 1.228645 1.132602 12 1 0 -1.958532 2.506444 -0.206714 13 1 0 0.717108 1.039910 -2.333631 14 1 0 0.717736 -1.039007 -2.333307 15 16 0 2.121694 0.001149 0.890363 16 8 0 2.008214 -0.001799 2.291037 17 8 0 3.134822 -0.001037 -0.085047 18 1 0 -0.049972 2.550294 -1.726040 19 1 0 -0.049002 -2.549647 -1.725929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526853 1.473237 0.000000 4 C 2.875060 2.469060 1.346712 0.000000 5 C 2.469060 2.875056 2.438138 1.458296 0.000000 6 C 1.473237 2.526851 2.832682 2.438141 1.346712 7 C 1.343548 2.485923 3.780374 4.218101 3.674848 8 C 2.485923 1.343547 2.441768 3.674846 4.218096 9 H 3.499124 2.187581 1.090221 2.129645 3.441756 10 H 3.962715 3.470759 2.134116 1.089133 2.184158 11 H 3.470759 3.962711 3.393650 2.184156 1.089133 12 H 2.187581 3.499122 3.922822 3.441756 2.129643 13 H 2.142541 2.771919 4.220858 4.919952 4.601550 14 H 2.771935 2.142551 3.453521 4.601558 4.919961 15 S 3.683134 3.683343 4.462161 5.060153 5.059902 16 O 4.492073 4.491282 4.897911 5.239849 5.240387 17 O 4.247987 4.247340 5.296372 6.082188 6.082549 18 H 2.137732 3.486795 4.664373 4.878977 4.045638 19 H 3.486799 2.137735 2.703676 4.045635 4.878974 6 7 8 9 10 6 C 0.000000 7 C 2.441771 0.000000 8 C 3.780372 2.940315 0.000000 9 H 3.922824 4.658262 2.638158 0.000000 10 H 3.393653 5.305007 4.573410 2.493137 0.000000 11 H 2.134117 4.573414 5.305002 4.305448 2.457889 12 H 1.090219 2.638162 4.658261 5.012903 4.305449 13 H 3.453517 1.081204 2.698451 4.924924 6.003786 14 H 4.220873 2.698466 1.081206 3.719346 5.561995 15 S 4.461655 3.700689 3.700886 4.912891 5.885242 16 O 4.899082 4.741456 4.739755 5.314608 5.883937 17 O 5.297216 3.874748 3.873150 5.677046 6.980814 18 H 2.703679 1.079901 4.020150 5.614121 5.938045 19 H 4.664374 4.020154 1.079905 2.439844 4.767100 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 5.561990 3.719348 0.000000 14 H 6.003796 4.924940 2.078918 0.000000 15 S 5.884854 4.912059 3.666882 3.666752 0.000000 16 O 5.884712 5.316495 4.913214 4.911791 1.405267 17 O 6.981325 5.678426 3.461942 3.460399 1.406363 18 H 4.767106 2.439852 1.799677 3.720381 4.249686 19 H 5.938041 5.614123 3.720369 1.799674 4.250113 16 17 18 19 16 O 0.000000 17 O 2.629643 0.000000 18 H 5.185192 4.398301 0.000000 19 H 5.182633 4.395980 5.099941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964297 0.5631991 0.5347114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6009030319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 3_chel\chel_IRC.chk" B after Tr= -0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133895953803E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.78D-09 Max=5.86D-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 -0.000068541 0.000002096 -0.000079616 2 6 -0.000068355 -0.000001949 -0.000079240 3 6 -0.000042886 0.000002863 -0.000044586 4 6 -0.000013188 -0.000001760 -0.000014753 5 6 -0.000013241 0.000001814 -0.000014864 6 6 -0.000043122 -0.000002831 -0.000044839 7 6 -0.000094198 -0.000002396 -0.000107358 8 6 -0.000093295 0.000002389 -0.000106450 9 1 -0.000003676 0.000000311 -0.000004001 10 1 0.000001740 0.000000398 0.000000020 11 1 0.000001737 -0.000000393 0.000000010 12 1 -0.000003710 -0.000000310 -0.000004033 13 1 -0.000010304 0.000000102 -0.000010414 14 1 -0.000010206 -0.000000099 -0.000010331 15 16 0.000220846 0.000004960 0.000370956 16 8 0.000369749 -0.000003042 0.000126123 17 8 -0.000113638 -0.000002149 0.000041957 18 1 -0.000007912 -0.000000170 -0.000009349 19 1 -0.000007800 0.000000167 -0.000009233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370956 RMS 0.000086395 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024608359 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.41283 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41283 2 -0.01735 -14.16854 3 -0.01731 -13.92425 4 -0.01727 -13.67995 5 -0.01722 -13.43566 6 -0.01717 -13.19136 7 -0.01712 -12.94706 8 -0.01706 -12.70276 9 -0.01700 -12.45846 10 -0.01694 -12.21416 11 -0.01688 -11.96986 12 -0.01681 -11.72556 13 -0.01673 -11.48126 14 -0.01666 -11.23695 15 -0.01658 -10.99265 16 -0.01650 -10.74835 17 -0.01641 -10.50404 18 -0.01632 -10.25974 19 -0.01623 -10.01543 20 -0.01614 -9.77113 21 -0.01604 -9.52683 22 -0.01593 -9.28252 23 -0.01583 -9.03822 24 -0.01572 -8.79391 25 -0.01560 -8.54961 26 -0.01549 -8.30531 27 -0.01536 -8.06101 28 -0.01523 -7.81670 29 -0.01510 -7.57240 30 -0.01495 -7.32810 31 -0.01480 -7.08380 32 -0.01464 -6.83950 33 -0.01447 -6.59520 34 -0.01429 -6.35089 35 -0.01409 -6.10659 36 -0.01388 -5.86229 37 -0.01366 -5.61799 38 -0.01341 -5.37369 39 -0.01315 -5.12939 40 -0.01286 -4.88510 41 -0.01255 -4.64082 42 -0.01221 -4.39655 43 -0.01184 -4.15228 44 -0.01143 -3.90803 45 -0.01098 -3.66378 46 -0.01049 -3.41954 47 -0.00995 -3.17530 48 -0.00935 -2.93106 49 -0.00869 -2.68682 50 -0.00797 -2.44257 51 -0.00718 -2.19832 52 -0.00634 -1.95407 53 -0.00543 -1.70980 54 -0.00448 -1.46553 55 -0.00351 -1.22126 56 -0.00254 -0.97699 57 -0.00162 -0.73273 58 -0.00082 -0.48847 59 -0.00023 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24426 62 -0.00137 0.48848 63 -0.00339 0.73274 64 -0.00647 0.97701 65 -0.01052 1.22129 66 -0.01536 1.46556 67 -0.02077 1.70984 68 -0.02654 1.95411 69 -0.03251 2.19838 70 -0.03853 2.44265 71 -0.04448 2.68692 72 -0.05024 2.93119 73 -0.05571 3.17546 74 -0.06082 3.41972 75 -0.06548 3.66395 76 -0.06964 3.90816 77 -0.07325 4.15229 78 -0.07631 4.39631 79 -0.07884 4.64018 80 -0.08093 4.88395 81 -0.08268 5.12779 82 -0.08415 5.37176 83 -0.08541 5.61581 84 -0.08648 5.85985 85 -0.08741 6.10383 86 -0.08823 6.34778 87 -0.08896 6.59175 88 -0.08963 6.83580 89 -0.09027 7.07993 90 -0.09087 7.32414 91 -0.09146 7.56839 92 -0.09202 7.81267 93 -0.09257 8.05695 94 -0.09311 8.30125 95 -0.09363 8.54555 96 -0.09413 8.78985 97 -0.09462 9.03415 98 -0.09510 9.27845 99 -0.09556 9.52275 100 -0.09602 9.76706 101 -0.09645 10.01136 102 -0.09688 10.25566 103 -0.09729 10.49996 104 -0.09769 10.74427 105 -0.09807 10.98857 106 -0.09845 11.23287 107 -0.09881 11.47717 108 -0.09916 11.72148 109 -0.09950 11.96578 110 -0.09983 12.21008 111 -0.10015 12.45439 112 -0.10045 12.69869 113 -0.10075 12.94299 114 -0.10103 13.18730 115 -0.10131 13.43160 116 -0.10157 13.67590 117 -0.10182 13.92021 118 -0.10207 14.16451 119 -0.10230 14.40881 120 -0.10253 14.65312 121 -0.10274 14.89742 122 -0.10295 15.14172 123 -0.10315 15.38602 124 -0.10334 15.63033 125 -0.10352 15.87463 126 -0.10369 16.11893 127 -0.10385 16.36324 128 -0.10401 16.60754 129 -0.10415 16.85184 130 -0.10429 17.09614 131 -0.10443 17.34045 132 -0.10455 17.58475 133 -0.10467 17.82905 134 -0.10478 18.07336 135 -0.10488 18.31766 136 -0.10498 18.56196 137 -0.10507 18.80627 138 -0.10515 19.05057 139 -0.10523 19.29487 140 -0.10530 19.53918 141 -0.10536 19.78348 142 -0.10542 20.02779 143 -0.10547 20.27209 144 -0.10551 20.51640 145 -0.10555 20.76071 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943240 0.744087 -1.012187 2 6 0 -0.943002 -0.743744 -1.012212 3 6 0 -1.967762 -1.416349 -0.194963 4 6 0 -2.872361 -0.729315 0.528445 5 6 0 -2.872501 0.728981 0.528586 6 6 0 -1.968073 1.416333 -0.194733 7 6 0 -0.057785 1.470482 -1.714639 8 6 0 -0.057169 -1.469833 -1.714503 9 1 0 -1.957998 -2.506458 -0.207144 10 1 0 -3.628406 -1.229244 1.132330 11 1 0 -3.628618 1.228645 1.132602 12 1 0 -1.958532 2.506444 -0.206714 13 1 0 0.717108 1.039910 -2.333631 14 1 0 0.717736 -1.039007 -2.333307 15 16 0 2.121694 0.001149 0.890363 16 8 0 2.008214 -0.001799 2.291037 17 8 0 3.134822 -0.001037 -0.085047 18 1 0 -0.049972 2.550294 -1.726040 19 1 0 -0.049002 -2.549647 -1.725929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526853 1.473237 0.000000 4 C 2.875060 2.469060 1.346712 0.000000 5 C 2.469060 2.875056 2.438138 1.458296 0.000000 6 C 1.473237 2.526851 2.832682 2.438141 1.346712 7 C 1.343548 2.485923 3.780374 4.218101 3.674848 8 C 2.485923 1.343547 2.441768 3.674846 4.218096 9 H 3.499124 2.187581 1.090221 2.129645 3.441756 10 H 3.962715 3.470759 2.134116 1.089133 2.184158 11 H 3.470759 3.962711 3.393650 2.184156 1.089133 12 H 2.187581 3.499122 3.922822 3.441756 2.129643 13 H 2.142541 2.771919 4.220858 4.919952 4.601550 14 H 2.771935 2.142551 3.453521 4.601558 4.919961 15 S 3.683134 3.683343 4.462161 5.060153 5.059902 16 O 4.492073 4.491282 4.897911 5.239849 5.240387 17 O 4.247987 4.247340 5.296372 6.082188 6.082549 18 H 2.137732 3.486795 4.664373 4.878977 4.045638 19 H 3.486799 2.137735 2.703676 4.045635 4.878974 6 7 8 9 10 6 C 0.000000 7 C 2.441771 0.000000 8 C 3.780372 2.940315 0.000000 9 H 3.922824 4.658262 2.638158 0.000000 10 H 3.393653 5.305007 4.573410 2.493137 0.000000 11 H 2.134117 4.573414 5.305002 4.305448 2.457889 12 H 1.090219 2.638162 4.658261 5.012903 4.305449 13 H 3.453517 1.081204 2.698451 4.924924 6.003786 14 H 4.220873 2.698466 1.081206 3.719346 5.561995 15 S 4.461655 3.700689 3.700886 4.912891 5.885242 16 O 4.899082 4.741456 4.739755 5.314608 5.883937 17 O 5.297216 3.874748 3.873150 5.677046 6.980814 18 H 2.703679 1.079901 4.020150 5.614121 5.938045 19 H 4.664374 4.020154 1.079905 2.439844 4.767100 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 5.561990 3.719348 0.000000 14 H 6.003796 4.924940 2.078918 0.000000 15 S 5.884854 4.912059 3.666882 3.666752 0.000000 16 O 5.884712 5.316495 4.913214 4.911791 1.405267 17 O 6.981325 5.678426 3.461942 3.460399 1.406363 18 H 4.767106 2.439852 1.799677 3.720381 4.249686 19 H 5.938041 5.614123 3.720369 1.799674 4.250113 16 17 18 19 16 O 0.000000 17 O 2.629643 0.000000 18 H 5.185192 4.398301 0.000000 19 H 5.182633 4.395980 5.099941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964297 0.5631991 0.5347114 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11231 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946318 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946393 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174294 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133059 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133006 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174362 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 4.369111 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369047 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847563 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851638 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851646 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847569 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836008 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836001 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856726 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.567729 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576387 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841578 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841566 Mulliken charges: 1 1 C 0.053682 2 C 0.053607 3 C -0.174294 4 C -0.133059 5 C -0.133006 6 C -0.174362 7 C -0.369111 8 C -0.369047 9 H 0.152437 10 H 0.148362 11 H 0.148354 12 H 0.152431 13 H 0.163992 14 H 0.163999 15 S 1.143274 16 O -0.567729 17 O -0.576387 18 H 0.158422 19 H 0.158434 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053682 2 C 0.053607 3 C -0.021857 4 C 0.015303 5 C 0.015348 6 C -0.021931 7 C -0.046696 8 C -0.046614 15 S 1.143274 16 O -0.567729 17 O -0.576387 APT charges: 1 1 C 0.053682 2 C 0.053607 3 C -0.174294 4 C -0.133059 5 C -0.133006 6 C -0.174362 7 C -0.369111 8 C -0.369047 9 H 0.152437 10 H 0.148362 11 H 0.148354 12 H 0.152431 13 H 0.163992 14 H 0.163999 15 S 1.143274 16 O -0.567729 17 O -0.576387 18 H 0.158422 19 H 0.158434 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053682 2 C 0.053607 3 C -0.021857 4 C 0.015303 5 C 0.015348 6 C -0.021931 7 C -0.046696 8 C -0.046614 15 S 1.143274 16 O -0.567729 17 O -0.576387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4967 Y= 0.0111 Z= -0.6503 Tot= 2.5800 N-N= 3.206009030319D+02 E-N=-5.697945434385D+02 KE=-3.403484439429D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.160 -0.012 70.631 -51.865 -0.026 77.918 This type of calculation cannot be archived. A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 6 minutes 36.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 19:14:16 2017.